1.0 Version
**************************************************
The number of configurations
--------------------------------------------------
108
**************************************************
The maximum number of atom type
--------------------------------------------------
3
**************************************************
The atom types in the data file
--------------------------------------------------
Si O H
**************************************************
The maximum number of atoms per system
--------------------------------------------------
221
**************************************************
The maximum number of atoms per atom type
--------------------------------------------------
144
**************************************************
Reference atomic energy (eV)
--------------------------------------------------
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
**************************************************
Atomic mass
--------------------------------------------------
28.0850000000000 16.0000000000000 1.00000000000000
**************************************************
The numbers of basis sets per atom type
--------------------------------------------------
333 452 55
**************************************************
Basis set for Si
--------------------------------------------------
16 16
26 3
12 16
12 15
16 14
28 2
16 13
107 71
14 13
14 12
27 12
12 14
25 12
25 9
108 61
14 7
11 8
14 6
21 12
16 12
16 11
108 59
14 4
90 4
14 2
22 14
75 4
24 16
21 9
16 10
107 70
24 14
16 9
12 9
108 54
12 11
12 12
24 5
20 15
108 52
20 13
23 16
80 4
108 47
20 11
23 13
20 10
27 6
20 9
22 7
108 43
20 5
20 4
20 3
20 2
15 2
20 1
107 68
23 12
15 7
95 4
19 10
80 3
23 9
19 12
17 9
17 10
17 12
19 9
97 4
17 16
107 64
18 7
18 9
18 10
18 11
23 10
18 14
19 11
97 3
70 3
75 2
80 2
40 4
95 3
65 3
75 1
60 3
80 1
74 4
108 41
107 61
64 3
85 2
42 2
104 65
95 2
85 1
43 2
43 3
95 1
108 40
70 2
84 4
84 2
89 3
106 61
94 4
70 1
97 2
69 4
74 3
74 2
105 61
59 4
74 1
88 4
108 36
63 3
107 60
69 1
78 4
97 1
68 2
73 3
96 4
94 2
96 3
104 61
52 1
93 3
87 4
105 59
53 1
53 2
53 3
53 4
54 1
54 2
54 3
93 2
56 2
78 1
77 4
101 61
93 1
57 3
92 4
87 2
107 59
72 4
103 59
77 3
61 1
107 57
61 3
96 1
86 3
108 35
63 1
107 54
107 53
66 2
66 3
66 4
67 1
71 1
71 2
71 3
71 4
72 1
77 2
76 1
76 2
76 3
92 3
77 1
81 1
103 54
81 3
81 4
82 1
103 53
91 2
92 1
91 4
100 61
100 59
108 34
98 4
101 54
98 6
98 7
99 61
102 54
98 10
98 11
98 12
98 13
99 54
100 54
98 16
98 17
98 18
107 52
98 61
98 60
98 22
98 23
98 24
98 59
98 54
100 52
98 28
104 54
107 51
104 52
98 52
98 33
98 34
98 35
98 36
98 37
102 43
98 47
98 40
98 41
98 42
98 43
99 43
100 41
99 41
99 4
100 40
108 33
104 47
99 40
102 41
99 10
99 11
99 12
99 13
102 40
100 35
107 49
99 17
100 33
99 37
108 24
107 48
99 22
99 23
99 24
99 35
99 34
108 23
100 24
104 41
104 40
101 34
105 40
100 5
100 6
104 36
103 35
103 34
100 10
108 17
102 24
100 13
108 16
101 23
104 33
100 17
102 17
107 45
108 15
101 16
107 44
105 35
101 4
106 34
108 13
101 7
107 41
102 12
101 10
104 24
104 23
104 22
107 40
103 19
102 5
102 6
103 17
104 17
102 10
103 15
104 16
107 38
107 37
108 12
105 24
104 13
106 24
104 11
103 10
107 35
107 34
108 10
104 4
107 29
104 6
105 17
108 6
104 10
107 28
107 26
105 12
108 5
107 24
107 23
107 21
106 10
107 20
107 19
107 17
107 6
107 7
107 12
106 5
107 9
107 10
**************************************************
Basis set for O
--------------------------------------------------
75 12
80 12
95 12
107 211
107 206
97 12
107 205
75 10
90 11
80 11
75 9
60 8
107 198
95 11
108 190
80 9
80 8
70 9
50 9
75 8
85 10
108 185
95 10
107 197
107 196
107 195
75 7
80 7
64 12
80 5
85 8
95 9
54 9
60 5
79 10
108 184
54 8
107 193
75 6
54 5
85 5
84 12
107 192
97 11
107 190
74 12
79 8
79 7
95 8
107 189
79 5
78 12
97 10
107 187
95 7
64 9
84 11
74 10
43 10
74 9
95 6
59 9
53 10
108 179
69 11
53 9
95 5
94 11
69 10
94 10
107 183
94 7
74 7
74 6
106 194
78 9
107 179
106 190
90 8
69 7
94 6
73 12
107 178
108 176
78 8
93 12
53 7
108 175
63 9
97 9
106 185
63 7
63 6
104 190
93 8
68 6
103 185
97 8
100 196
93 7
97 7
93 6
107 175
78 5
52 7
97 6
84 9
52 10
102 196
97 5
107 173
53 6
104 186
107 172
107 170
92 11
92 10
77 12
96 12
96 10
67 8
108 172
84 5
88 11
57 9
83 12
73 5
61 5
77 10
61 7
61 8
83 9
88 10
108 169
72 11
92 6
96 9
108 166
103 181
72 8
77 8
91 12
105 176
96 7
66 9
88 9
66 11
66 12
105 175
67 6
103 178
82 10
82 8
82 7
71 8
71 9
107 169
107 166
107 164
72 5
96 5
91 11
76 6
76 7
76 8
91 10
76 10
105 172
81 5
82 5
104 179
81 8
81 9
108 161
91 8
87 8
91 9
86 12
86 9
91 5
91 6
91 7
98 73
98 202
98 75
98 76
102 184
98 78
98 79
98 80
101 175
100 179
98 83
103 175
98 194
98 190
98 189
107 163
98 89
98 186
98 91
108 154
98 93
98 94
100 175
98 96
98 97
98 98
98 99
98 100
106 175
98 185
98 103
98 104
107 162
100 172
102 179
99 175
98 179
100 169
98 176
98 175
98 113
98 114
98 115
98 116
98 117
98 118
98 119
98 120
108 151
98 174
98 123
98 124
98 172
99 172
98 127
98 128
98 169
98 167
98 166
108 148
98 162
98 161
98 157
99 166
98 137
98 138
98 139
98 154
98 141
98 142
98 143
98 144
98 145
98 146
107 161
98 148
104 172
102 172
98 151
106 172
99 154
104 169
107 160
100 154
102 169
99 79
99 80
108 145
100 151
99 83
99 150
106 169
107 159
99 145
102 166
104 166
107 157
99 91
108 144
99 93
99 94
100 145
99 96
107 156
104 154
100 142
99 100
101 148
99 142
99 103
100 139
99 141
107 155
99 139
99 138
108 143
102 151
108 142
99 127
99 113
101 142
101 141
104 152
99 117
99 118
99 119
99 120
101 139
99 124
101 138
100 73
103 148
107 151
100 76
104 151
102 145
100 79
103 143
103 142
100 82
108 141
108 139
104 150
108 138
107 149
101 118
100 89
102 130
100 91
100 117
100 93
103 138
105 149
100 96
100 97
105 148
104 145
100 100
104 144
102 124
100 103
105 145
108 124
108 123
104 139
108 117
100 115
102 117
100 113
108 113
103 120
108 104
103 118
102 113
105 141
101 79
108 103
105 139
108 101
101 83
101 96
101 85
102 103
108 100
102 100
108 96
107 141
102 96
102 95
103 106
102 73
103 104
107 140
102 76
102 93
108 94
104 123
108 93
107 139
102 82
104 119
103 96
108 91
102 91
104 117
106 141
105 124
104 115
108 83
104 113
108 82
103 78
103 79
105 120
107 138
105 118
103 83
104 103
105 117
104 100
107 135
104 73
107 134
105 113
104 76
107 133
107 132
107 131
107 130
107 128
104 82
107 127
105 103
104 85
104 96
106 119
107 125
105 100
106 117
104 91
107 124
107 122
107 119
108 79
107 118
108 73
107 117
107 115
105 93
107 83
107 77
105 83
107 86
107 112
106 100
107 111
107 110
107 109
107 106
107 88
107 103
106 96
107 102
107 73
107 90
107 100
106 82
107 92
106 94
107 93
**************************************************
Basis set for H
--------------------------------------------------
98 217
98 218
98 219
98 220
98 221
99 217
99 218
99 219
99 220
99 221
100 217
100 218
100 219
100 220
100 221
101 217
101 218
101 219
101 220
101 221
102 217
102 218
102 219
102 220
102 221
103 217
103 218
103 219
103 220
103 221
104 217
104 218
104 219
104 220
104 221
105 217
105 218
105 219
105 220
105 221
106 217
106 218
106 219
106 220
106 221
107 217
107 218
107 219
107 220
107 221
108 217
108 218
108 219
108 220
108 221
**************************************************
Configuration num. 1
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8372600000000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 5.41863000000000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 5.41863000000000
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.03198625000000 2.03198625000000 2.03198625000000
3.38664375000000 3.38664375000000 3.38664375000000
2.03198625000000 4.74130125000000 4.74130125000000
3.38664375000000 0.677328750000000 0.677328750000000
4.74130125000000 2.03198625000000 4.74130125000000
0.677328750000000 3.38664375000000 0.677328750000000
4.74130125000000 4.74130125000000 2.03198625000000
0.677328750000000 0.677328750000000 3.38664375000000
7.45061625000000 2.03198625000000 2.03198625000000
8.80527375000000 3.38664375000000 3.38664375000000
7.45061625000000 4.74130125000000 4.74130125000000
8.80527375000000 0.677328750000000 0.677328750000000
10.1599312500000 2.03198625000000 4.74130125000000
6.09595875000000 3.38664375000000 0.677328750000000
10.1599312500000 4.74130125000000 2.03198625000000
6.09595875000000 0.677328750000000 3.38664375000000
==================================================
Total energy (eV)
--------------------------------------------------
-86.4494455855618
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.769314012894251E-004 3.846668703400778E-006 -2.199555000766567E-005
-4.035437796015089E-004 5.994359063818252E-006 4.959920365543922E-008
3.722104908618183E-004 1.643455209191424E-006 -2.308264750268182E-007
-4.008288222396124E-004 1.613869979801721E-005 1.523014208593437E-006
4.115570096191893E-004 -6.958694454628306E-006 1.261159712732569E-005
-4.326018127389017E-004 -7.963202889968655E-006 -1.234812740397682E-007
4.217860132081437E-004 6.285630023519043E-006 4.106937180139872E-006
-4.348985885127015E-004 -3.943793248479699E-006 5.077377794581680E-006
4.145668776498295E-004 -4.801789148557285E-006 -2.891209015031065E-006
-3.723141220907979E-004 5.932991962374346E-008 5.796803701536062E-006
3.992352444413378E-004 2.406522935956975E-006 -1.488918714697946E-005
-3.820816836893042E-004 9.842661137421842E-006 5.589645089211531E-006
4.215665387080229E-004 1.313354559943937E-005 2.382107918881894E-006
-4.110560078202362E-004 -3.772456144954123E-006 6.958211657249429E-007
4.208576762638238E-004 -7.957568356098208E-006 7.214705131450947E-007
-4.029614582678594E-004 -1.606079270606161E-005 2.882171690770895E-006
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
23.4559718554887 25.5095478062013 25.5095261974354
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.631602320705516E-004 -7.754808706161318E-004 -1.037334377165155E-004
**************************************************
Configuration num. 2
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8357700197684 2.769449691748352E-003 2.267209883350786E-003
0.000000000000000E+000 5.41774751929492 2.313535340614754E-003
0.000000000000000E+000 0.000000000000000E+000 5.41640622992997
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.01956879136120 2.02705485265144 2.03651661082933
3.38808047988974 3.39017553812293 3.38217568525998
2.03215385329312 4.74494731934749 4.73654705270069
3.37395502227464 0.667546008049971 0.681336658261637
4.74202392451902 2.03730653178404 4.73829516903867
0.660290364670119 3.38630155705699 0.679540167379760
4.73877036697640 4.73816985428763 2.02757663061473
0.675956745700490 0.667334774721073 3.38010666326854
7.44098039172432 2.04137747649359 2.03292940189804
8.80815986042982 3.37943230837460 3.39301079246330
7.44767532085465 4.75638084171347 4.75666689419074
8.81009143106246 0.687794928718670 0.670342699791914
10.1591122033209 2.02266313213230 4.74900678659717
6.09081641308623 3.37338167046705 0.679632363716084
10.1571347982282 4.74445994315915 2.04391204835231
6.09613058065813 0.682879775764525 3.37922014495986
==================================================
Total energy (eV)
--------------------------------------------------
-86.4286372225904
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
8.122338194147791E-002 0.103735546631484 -6.955337924296018E-002
-7.254182870125088E-002 -6.263478727938550E-002 2.988521833305879E-002
-8.428061511293032E-002 -0.180190066640762 5.462581707343692E-002
0.119681411979278 0.194669396070841 -6.677625845806198E-002
-0.143485917981358 -0.165124565706135 6.326168329163090E-003
0.197711541041912 3.019728859630596E-002 -2.776643410740247E-002
4.762574555844271E-002 1.174280190010245E-002 2.856865003101588E-002
-7.779231665099321E-003 0.100372316777219 0.129605253082940
0.205521659022507 -9.921208995376241E-002 -1.279765746583473E-002
-0.139956347969083 0.136936521158549 8.784570710172469E-002
7.025991788428254E-003 -0.222741504099871 -0.174300469264172
-0.125458042970512 -7.167715046446245E-002 0.304878494265175
7.923362237853779E-002 9.239273528695714E-002 -0.188490280045036
2.298380257356172E-002 0.249203725258548 -4.806416619801188E-002
-0.130164637986922 -3.535373755411070E-002 -0.117931098831214
-5.724227710231695E-002 -8.212748761601812E-002 6.398530515991403E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
24.1695999912674 26.2193090829402 26.5053254516741
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.68139662060739 -0.604155594065524 1.79160980748775
**************************************************
Configuration num. 3
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8347372142065 5.304019922294484E-003 4.583533405004964E-003
-4.958565333940259E-020 5.41680336329290 4.762887066640725E-003
1.490761887622156E-019 3.810149202699320E-023 5.41410836455168
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.01177000650252 2.02577988309958 2.04492491581826
3.39289676115229 3.39551700208085 3.38198003108630
2.02586771027768 4.74460617647486 4.73658834283784
3.36391651135845 0.658648591248401 0.686458688144593
4.74060231119680 2.03832069204036 4.73707928360516
0.645530804659373 3.38578885150759 0.680604361264535
4.73882386648205 4.74000669243907 2.02490898515803
0.679617993219274 0.660300429575149 3.37516051131998
7.43236788926479 2.05620478193463 2.03500422571335
8.81044675706050 3.37429606950224 3.39992867143847
7.44090087235180 4.76888294239994 4.77196553684562
8.81022458287507 0.697143508273649 0.668614715783002
10.1601469712434 2.01551663517835 4.75784913959162
6.08729226916529 3.36193556019983 0.681899415671786
10.1438803054272 4.74534071317470 2.06022429850806
6.09858754255554 0.686824418569431 3.37279489301460
==================================================
Total energy (eV)
--------------------------------------------------
-86.3829257867853
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.162587441956744 0.189148463605384 -0.185951525656949
-0.157368611285573 -9.377465282150085E-002 6.090557305159269E-002
-5.279189604882176E-002 -0.287730149458138 7.441635529503593E-002
0.151708345006496 0.357276842979469 -0.115282553602742
-0.214645473350557 -0.288588498716528 -2.689178545647950E-003
0.291885603237150 6.549931680863251E-002 6.981215632396050E-002
8.969849025398792E-002 -3.801720353776487E-002 4.280647695126674E-002
-0.115855530802001 0.153556020896869 0.224237274475320
0.382538885400376 -0.250227177710459 -3.882620578759119E-003
-0.281904212569441 0.219841095225021 0.239015487720705
5.937509037408286E-002 -0.400380724947511 -0.328622387491086
-0.224724945239578 -0.109527317239499 0.532606172750723
0.132531631710630 0.121007031112738 -0.369976566869333
-3.505909778573130E-002 0.470306961273117 -8.382771765650106E-002
-7.153351694765436E-002 -1.545140134768720E-002 -0.277978208929709
-0.115727291472502 -9.262468733338290E-002 0.124008783695843
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
24.0929926350734 27.5330298684762 28.0872927421484
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.71025558148001 -2.59542063925765 3.38166442502325
**************************************************
Configuration num. 4
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8341792521826 7.817946303175076E-003 6.392971162979261E-003
-1.970592254474720E-019 5.41593734531220 7.110643839214449E-003
1.341049514323250E-018 -2.441024938422395E-015 5.41199969323060
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.00525783134382 2.02954502683409 2.05203744122364
3.39483994859837 3.40643747037772 3.38382663880465
2.02547481363056 4.74869971786221 4.73595397781975
3.35673463593951 0.653160968987754 0.689579075126918
4.73598186161552 2.04427989352041 4.73430822460939
0.636939093444232 3.38245996648928 0.683250452936144
4.73278870073549 4.74545070762124 2.01805878169581
0.679595790145318 0.653257682085077 3.37109184806481
7.42493928974562 2.07118584514663 2.03601397122146
8.81250668123900 3.37092517662513 3.40633140283348
7.43026596091790 4.77470435907584 4.78607413811356
8.81270404478145 0.707966921992081 0.666408173719581
10.1588761263131 2.00982353264397 4.76833772367795
6.08254574985333 3.35562833365127 0.690616602079634
10.1305188225110 4.74749228064123 2.07595907930053
6.09918403445186 0.691653791037894 3.36600891140036
==================================================
Total energy (eV)
--------------------------------------------------
-86.3249800028004
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.237858322077448 0.185153455453405 -0.229933521755732
-0.209070059248971 -0.148885742075836 3.533223059207654E-002
-0.125647212159869 -0.393808103175901 0.124979217628566
0.134952402604777 0.561162004793067 -0.164086248082949
-0.206721492817409 -0.394419814180896 1.274388347737429E-002
0.325743238983624 0.183070390661187 0.116429653689491
0.183040101557140 -8.362127742875236E-002 0.140377996255177
-0.166157767575732 0.244309794841983 0.303174297903043
0.557434843352812 -0.407135801863813 4.289321451290613E-002
-0.419386991304462 0.265016988896747 0.374985085476777
0.149134462086856 -0.454907573285750 -0.443096777097374
-0.409731749587523 -0.219255741986547 0.727867473708488
0.242674818864050 0.180173997108953 -0.577648818870142
-0.129197227211781 0.614546841903388 -0.189773814709020
1.274939377804335E-002 -2.150300026961669E-002 -0.455602659327682
-0.177167712689732 -0.109878131727705 0.180973057152956
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
25.1238023970442 28.3460697743095 29.1641324675646
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.81233729764929 -5.10094685126867 4.87554366537580
**************************************************
Configuration num. 5
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8336979456210 1.022297868284548E-002 8.354222631763813E-003
1.294954647879146E-018 5.41513450597977 9.093270116754643E-003
1.737643815417861E-018 -4.069911491866480E-016 5.40973002854305
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.99408762895405 2.03033586081116 2.05765620251241
3.39390029380642 3.41202777561602 3.38412941703116
2.02850850138842 4.74910280306596 4.73851035090193
3.35107521652257 0.649228546839032 0.694516663982195
4.73630400688103 2.05150664101922 4.73480057256172
0.627461271123053 3.38575614190394 0.683708466874924
4.73054019839011 4.74884045447470 2.01692403578234
0.683994376703918 0.649290428155682 3.36300727303435
7.41796078044418 2.08596397458766 2.03681811208775
8.81759900887782 3.36511078892977 3.41260617121251
7.42269438152104 4.78002171805664 4.79540079876321
8.81306250703135 0.721048096057288 0.662322184167328
10.1593019969619 2.00778320773681 4.77996287548478
6.07615995877121 3.35255761347187 0.701982984375832
10.1213270702838 4.74919518693737 2.08604824752025
6.09972543293541 0.694088312066999 3.35867163090929
==================================================
Total energy (eV)
--------------------------------------------------
-86.2519015000842
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.362107536973856 0.262237556425781 -0.330769595457651
-0.219761544547042 -0.202636138309208 3.683213648570887E-002
-0.204030098383080 -0.417628923578059 9.535376043979570E-002
0.152901450267429 0.720056593751030 -0.197163151420725
-0.250147788403995 -0.517525033600126 -1.351356876989238E-002
0.394209242787415 0.214327084152411 0.175855825440436
0.173986359799798 -0.101789612064446 0.197405075185812
-0.274055424041951 0.236950802762838 0.484964239909301
0.716603593528380 -0.561321142441869 0.101515911876059
-0.542710610178099 0.339282093387577 0.457341842953725
0.213250406167659 -0.514849300755248 -0.513502104458262
-0.564986045055796 -0.356586995857451 0.925471415867956
0.375335069231678 0.194157083770317 -0.811237131087479
-0.154382132271439 0.761618224751641 -0.322482222910968
2.581146449222931E-002 2.737064450348253E-002 -0.554805444956960
-0.203553576703684 -8.376525607069955E-002 0.268120073633744
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
26.2873222985969 29.3068607465930 30.3196088684009
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.34321874106561 -6.73470837347365 5.65563820830995
**************************************************
Configuration num. 6
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8338043746575 1.303873276585381E-002 9.285264609385170E-003
3.577472548750347E-018 5.41407160725774 1.125069003898317E-002
1.490317697896888E-019 -1.219619390612000E-015 5.40770536847449
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.98382364076039 2.03387036291555 2.06618081263708
3.39675332889949 3.41613849331502 3.38756400401853
2.03393990493381 4.74713433490940 4.74179263525110
3.34912422410259 0.648705397487556 0.699542867800238
4.73418968000872 2.06166305203018 4.73486342745354
0.624035270078756 3.38844073970171 0.688763595977476
4.72559602856519 4.75250795493813 2.01698490939929
0.688355386660658 0.648150064034333 3.36014443614146
7.41052983945527 2.09487478790907 2.03494672244398
8.82408892174369 3.36322205911106 3.42147794144307
7.42159122765789 4.78118682989568 4.80442883246308
8.81164847527109 0.730214765781156 0.660754329344639
10.1633734495205 2.00464112775297 4.78546778106587
6.06866594401644 3.35501526087235 0.714540842075919
10.1178937605853 4.75062587396952 2.08926906279171
6.10520153602435 0.693583318663712 3.35340090497414
==================================================
Total energy (eV)
--------------------------------------------------
-86.1973044070717
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.517237486497948 0.292523242721242 -0.409734895520168
-0.284359332415446 -0.225085946670318 -1.267322799137665E-002
-0.270202204311835 -0.394981682934700 9.398528869167228E-002
0.102016112631976 0.861323740419868 -0.232671784775048
-0.177728408533478 -0.676026291067915 -9.341553991438932E-003
0.410687622272711 0.202538415344239 0.136645258103114
0.214587184531040 -9.098507444665056E-002 0.283582646908739
-0.351172746548393 0.154354451371162 0.577622978515222
0.886193129974184 -0.612693018632470 0.206672059909643
-0.641599576677097 0.345096556366346 0.416859973183953
0.216132959829114 -0.540681451054845 -0.558399193461472
-0.624665442249358 -0.416130212242452 1.02438522334269
0.444048443083562 0.233569629284267 -0.878240223592125
-0.165883047619555 0.827387798539152 -0.466334587953942
1.240361046641434E-002 8.807245633661129E-002 -0.535525989294519
-0.287536489677614 -4.839122116885497E-002 0.362395972701871
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
27.0925523778359 30.2446012934593 31.3200080208222
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.00169116697841 -8.60750594930916 5.85065434148401
**************************************************
Configuration num. 7
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8339722824618 1.598962356102245E-002 9.486056668584457E-003
1.287450776887642E-018 5.41294246351923 1.333425597889117E-002
-1.636856929295781E-018 8.116368270018209E-016 5.40577082815109
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.97142989462093 2.03107127957591 2.07597470278309
3.39832494130953 3.41756572959174 3.38875283634622
2.03905420608004 4.74695595023166 4.74685413864038
3.34337399191170 0.651135152051644 0.703657051552392
4.73172129313194 2.07117033600470 4.73469578140470
0.621429244984953 3.39150197583506 0.696332829965331
4.71878371251285 4.75394092105872 2.01719176981943
0.692148650399848 0.650020355384112 3.35259270379679
7.40874005974764 2.10519286336222 2.03138811232078
8.82390129640058 3.36593185741621 3.42523498338442
7.41897862061492 4.77760426183372 4.80946796068108
8.80708365583078 0.732889278839535 0.664319918077679
10.1664827087278 2.00061479487101 4.78890920647243
6.06444412694746 3.36054736593539 0.717429514017101
10.1186454926291 4.75540352685092 2.08941865437613
6.10879391773876 0.694751923264919 3.35266130164211
==================================================
Total energy (eV)
--------------------------------------------------
-86.1623120261290
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.710685923093708 0.444350282381316 -0.537304632496108
-0.367445311145286 -0.239794257066895 -3.060714986986906E-002
-0.353212851676549 -0.394319614018586 2.828011035187981E-002
0.118945314940776 0.954770975144744 -0.241000208975058
-0.133114922210860 -0.808082584602241 5.718252789647020E-003
0.421866508981068 0.148909164212290 5.404413909655423E-002
0.286886332886385 -4.581763113886386E-002 0.326102764271945
-0.448108036761645 -1.437939182207811E-003 0.788681947211596
0.902810413184388 -0.681290429209070 0.288302295568805
-0.593261005240547 0.324438993265839 0.416062363125507
0.245973757520213 -0.471320090528613 -0.593991194787451
-0.617754750215737 -0.409378066824418 0.989785861590138
0.430172168205808 0.289055735725840 -0.908705582732397
-0.206502454910249 0.821489122031232 -0.479334529345511
-5.364391612153491E-002 8.323973312249948E-002 -0.469168502622008
-0.344129790439123 -1.482806829548694E-002 0.362484383268397
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
27.6955084842280 31.1179811585733 32.1966409837914
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.03252908598498 -9.62254031558002 5.44100519467449
**************************************************
Configuration num. 8
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8339559416277 1.967480891671165E-002 1.001395873710749E-002
7.696974005396154E-018 5.41169533584533 1.481589757667620E-002
-2.473207090727283E-018 1.217334744633740E-015 5.40408145849897
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.95582608001960 2.03513281363333 2.08611415069079
3.39587369272817 3.41976821369330 3.38905122720985
2.04118221756376 4.74453683837379 4.74895265642480
3.34033924427387 0.653217359290676 0.707954660619379
4.72742241407805 2.08565395070966 4.72832583098126
0.616771431131061 3.39879140125094 0.699890612548515
4.71400234317187 4.75459174462502 2.01848279265212
0.698028723703616 0.655455411300913 3.34865742251023
7.40444552100323 2.11723684953923 2.02974349647381
8.82306508251912 3.36888098316977 3.42746674404833
7.42110753668460 4.77622306633365 4.81392255473104
8.79145782052954 0.739206665446820 0.671940627903774
10.1659418493195 1.99408048734026 4.78390347458323
6.06337273376895 3.36330476197234 0.718442525277611
10.1155099557834 4.75920205528155 2.08480638858809
6.11147918069546 0.695179415454882 3.35024981130025
==================================================
Total energy (eV)
--------------------------------------------------
-86.1266587128819
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.928226670309586 0.541629100751611 -0.719013598094324
-0.426814006849538 -0.218095909989168 -8.497189011460132E-002
-0.377256752247394 -0.325529788109658 2.700808315922662E-002
8.384332609119528E-002 1.06352944297182 -0.266589182877221
-6.539002936909893E-002 -0.999803360212152 8.592549831078471E-002
0.384301907040521 1.333086955521562E-002 -6.492905426870033E-002
0.344534856841430 -2.600305891193224E-002 0.327739911863625
-0.611278520609799 -0.242596987911171 0.886102280098165
0.905819285194342 -0.753614056391849 0.392027076211495
-0.538122801091228 0.323356963979389 0.397733817436283
0.192475203955422 -0.434621118727798 -0.635946372388276
-0.454654352031448 -0.364779632130506 0.895637113919980
0.394804447893271 0.353888541629509 -0.769136784580269
-0.296112392205231 0.875843244016611 -0.525632566253376
-7.430826520958242E-002 0.167407109470712 -0.344258692960078
-0.389687687698461 2.580402002233265E-002 0.397645905416425
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
28.2202898255128 31.8932020002067 33.1377218909444
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.90012341531353 -10.7325728241389 5.04756342641799
**************************************************
Configuration num. 9
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8339761795369 2.230489386814526E-002 9.856180423009439E-003
9.585483216358003E-018 5.41083365365937 1.636400005934021E-002
-1.282519656421458E-018 -2.408089079626354E-019 5.40203472386000
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.94341858825369 2.03232589158743 2.10028822318224
3.39155870406942 3.42036622609788 3.38566910548110
2.04335387034112 4.73775575508942 4.74931602278279
3.33665483046783 0.656671487803677 0.707528046792250
4.72782918694916 2.10084576155355 4.71872616876338
0.615264666729579 3.40557202394363 0.703337760236745
4.70647775504425 4.75413873238755 2.02546176000333
0.703049049348903 0.656928856230653 3.34393070399070
7.40178678753019 2.12724263857833 2.02908065627963
8.81974205028120 3.37113826367017 3.43347518842485
7.42241488348783 4.77316317459427 4.81546670434398
8.77165662133489 0.743579842811215 0.677743584867779
10.1615350057470 1.98765913768741 4.77942421527041
6.06536733846000 3.36673853236654 0.716984415027492
10.1117540092500 4.76138893280032 2.07848681188717
6.11277836268771 0.699503722336270 3.35517456582932
==================================================
Total energy (eV)
--------------------------------------------------
-86.0856690077878
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.10851364304673 0.707992060385201 -0.982776548819946
-0.466427361140641 -0.234500290136902 -8.746707313225688E-002
-0.399282683382157 -0.222779421725459 3.302144237347539E-002
9.958855129601352E-002 1.11119317506153 -0.253937064934767
-6.509125496039399E-002 -1.14158329822021 0.211389093474806
0.333334608159959 -0.167306798860353 -0.134570584871587
0.447211509510055 4.840916139294563E-002 0.226936470124488
-0.816077852081280 -0.480902791062919 1.03687269461360
0.866157915060589 -0.808666837963806 0.489983279697297
-0.448940187638867 0.333968712362507 0.307290010013226
0.137621327633282 -0.371944094226908 -0.650361399818285
-0.251518867760640 -0.336807761101528 0.822357030782786
0.412558273458639 0.392494344917084 -0.632693299650505
-0.420907330613091 0.932321732457620 -0.488218613640636
-0.115531416885851 0.230517349686592 -0.225829439610916
-0.420827248049764 7.493003056124840E-003 0.327556370400121
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
28.8204478377175 32.7349508076660 34.1390244521989
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.48080269537135 -11.6439462719575 3.92280983806048
**************************************************
Configuration num. 10
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8339076832431 2.535943480498035E-002 9.670108693642009E-003
1.176758932108066E-017 5.41006358849206 1.776518145627090E-002
-1.480287915663980E-018 4.052563106956706E-016 5.40012352360451
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.93735409720841 2.03022342357094 2.11324303778324
3.39004003545730 3.41879308505061 3.38667261037453
2.04328486035724 4.72954675071930 4.75177910945894
3.33642221854632 0.662918970241994 0.701161455603638
4.72917224785299 2.11510904008173 4.70621717507474
0.613805244430097 3.41034011742983 0.703790156912415
4.70457514682583 4.75434980123960 2.03138559189889
0.713406294575942 0.658191872877383 3.34366543944447
7.40184789464052 2.13543448282154 2.02687342933126
8.81844972125707 3.36903259625205 3.44116413672199
7.42937090990807 4.77399664730001 4.81266520878124
8.75370604088310 0.746397794506638 0.684250497059082
10.1576448225921 1.98163899889681 4.76799536366544
6.06868527194192 3.37204774227621 0.717228272384276
10.1011228407332 4.76703032937726 2.07561300269102
6.11028474044300 0.699838126695609 3.35998729802186
==================================================
Total energy (eV)
--------------------------------------------------
-86.0491259144453
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.24191311288290 0.861602731453706 -1.24121655239600
-0.524219367023892 -0.165156586153250 -0.174313754232069
-0.361823276401259 -0.130360972918371 4.197451229771611E-002
0.120181353767051 1.09878064267808 -0.179471892329983
-1.818145585546174E-003 -1.26798901272049 0.398437953304003
0.225634281089412 -0.309948109189127 -0.111940731138038
0.426002732023088 0.104393824656217 0.126322756917937
-1.05172713926537 -0.720454717095693 1.08003169221853
0.773404031076807 -0.867740582905164 0.614017361031177
-0.407045741101930 0.391117976354780 0.163814031236194
1.711739456399368E-002 -0.386468180869307 -0.610244258717042
-2.784833895580744E-002 -0.249951499621956 0.700145839504282
0.446610944761674 0.384958630055533 -0.385252693026278
-0.497284511717869 0.966288417532847 -0.521727115295480
-1.601815876791267E-002 0.231121211987391 -0.132824576587226
-0.362821133275084 5.993222658759670E-002 0.231759580862811
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
29.2448090789944 33.4831910563945 34.9741519835544
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.06227161172101 -12.5058056869231 3.64055779988126
**************************************************
Configuration num. 11
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8339692965631 2.855534534738065E-002 1.002271730420894E-002
1.037328590077474E-017 5.40958212922717 1.936091588307323E-002
-2.272392687691469E-018 4.051157130179226E-016 5.39827475298218
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.92905978456744 2.02640132523496 2.12286293897816
3.39050214242396 3.42161173074462 3.38709962410290
2.04336996731251 4.71889848219274 4.75205968367307
3.33414812063273 0.674088074519483 0.696100927118531
4.73619558498061 2.12234558061929 4.69821746353191
0.611059565396242 3.41310883693037 0.704424779064728
4.70330728390178 4.75588158279471 2.03341432254351
0.722270193904173 0.661014961465811 3.33860371635701
7.40606953866530 2.14234247216426 2.02369292430182
8.81917347692825 3.36384383500861 3.45062730858607
7.43900856325439 4.76774211374364 4.81546242133640
8.74071766716104 0.750285454643838 0.690978539425096
10.1551174340280 1.97235726723829 4.75807854182930
6.07618928727159 3.37846104439027 0.714534659472918
10.0904400540670 4.77264501244514 2.07979669175891
6.10805683953666 0.699456565603392 3.36623220122640
==================================================
Total energy (eV)
--------------------------------------------------
-85.9964091211721
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.43867872512257 1.10919513221459 -1.46898567702165
-0.532948801727026 -0.227450968670151 -0.239068069800045
-0.339139095832021 3.715910146796748E-002 8.039828504587125E-002
0.136261277160308 0.995983062034952 -0.144073578185196
-3.122858049284184E-002 -1.27048743738729 0.498934685997138
0.111166601152345 -0.408564579850664 -8.387500117474145E-002
0.414780874751740 0.168260864744317 3.985556083891972E-002
-1.25886217405017 -1.01916676723817 1.22102186003991
0.635600646711956 -0.902761238589130 0.751694203322975
-0.378917148609226 0.440739304387205 3.503870042436952E-002
-7.506417969899172E-002 -0.284258848481378 -0.650156831139174
0.143534092679534 -0.250073151535242 0.598964713011511
0.505819933392011 0.408788238247078 -0.178780513749342
-0.607766395388370 0.938064028522992 -0.468217375106698
8.458968572505907E-002 0.211432607120577 -0.122208156830272
-0.246034860803352 5.367936677812568E-002 0.129062443541582
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
29.6075911693800 34.3634265235743 35.6279802137398
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.44988410460651 -13.3273434924987 1.61521850254645
**************************************************
Configuration num. 12
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.588628969789952E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8322762107062 6.977310406885104E-002 1.500002900284374E-002
2.622830190608561E-017 5.41181141303539 3.188304349456213E-002
-8.596283047929528E-018 2.426605281033231E-015 5.38810175508903
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.91816259179572 2.07479127106814 2.10398550987155
3.37575066471195 3.40268324179531 3.34637342882856
2.00506617746649 4.67438943325169 4.78962985062040
3.33790860841726 0.783782258182276 0.685284427220538
4.79322570577342 2.13683790023577 4.63497563521681
0.567162831380374 3.43079670136378 0.705779983455013
4.74537276638754 4.91932962577808 2.05036573987086
0.707260435703557 0.636607315895590 3.41118313682751
7.42872616172663 2.16898684560995 2.04995850631616
8.82634150277530 3.29101418675979 3.48647887101027
7.52599357664487 4.73252813923277 4.81670594753507
8.63938077376168 0.786931159237984 0.792714300404058
10.1034201899460 1.93333214827905 4.81611856014149
6.10289638393133 3.44734732782227 0.670887480969885
10.0019391551940 4.83025521783426 2.15295531077888
6.12718575346149 0.725744755570066 3.37333848229848
==================================================
Total energy (eV)
--------------------------------------------------
-85.7710020135526
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.483417112085328 0.238108128899369 -0.842076041072404
8.111586683386438E-002 0.811140587627264 -0.125045094430722
0.743416221671335 0.444444399823280 -2.086961615425507E-002
-6.364384795303749E-002 0.205894606726121 -0.527294134920119
-0.548110871689487 -0.696674286612185 0.962272595149230
-0.587903369323015 -0.467603514913307 0.430017235297017
-0.365123170524509 -1.28203415599462 -0.366213742521303
-0.829028650431039 -0.460307363732719 0.142900931946447
-0.933718219340170 -5.466693464125344E-003 0.658578405055293
1.102317433883921E-002 1.02384286006997 -0.131487948111986
-0.537942118803323 0.424566774983281 -0.808123478000739
1.02129000462239 -0.966889974386804 -0.409032858492660
0.896580689460054 0.515082825070240 0.243972809100997
-0.898929404054000 0.588827864143157 0.477644139217815
0.861835493557417 -0.220394292819976 -0.139919717956209
0.665553703506554 -0.152495828544340 0.454900766322824
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
29.2619812893936 32.2140654552445 36.9987397582392
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.77073399357521 -5.68954989176876 2.05698344599972
**************************************************
Configuration num. 13
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.605743105038306E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8380115880507 0.139090191711090 2.482706780730295E-002
2.892233184772002E-018 5.42451674200381 3.543599295710707E-002
-5.130370432827984E-017 7.688234422922369E-015 5.38591135293868
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.95930954735847 2.13873534488368 2.05330023196266
3.30575725223613 3.44558240356380 3.34410461496663
2.05625751008071 4.75410515855432 4.90215978542807
3.36909769344360 0.841446678620148 0.696875939554205
4.76928596434871 2.11347145663764 4.71528910521693
0.495010778760468 3.43913804687448 0.689599201290798
4.73233914082076 4.89461133485854 2.08273102711420
0.606466853737766 0.644014768593036 3.45184647889732
7.29408348994701 2.26327614891122 2.09019575627069
8.85541464113913 3.41658476822562 3.49663029415986
7.49343007034147 4.83937970597445 4.75808613716197
8.68331846451479 0.839224390559572 0.817288536010560
10.1141330623088 1.99840225030340 4.84711400852688
6.09841747933198 3.53858419544638 0.681250952833626
10.0255560739574 4.95583810170929 2.16298560521081
6.13749980828261 0.722800083898445 3.40206975873642
==================================================
Total energy (eV)
--------------------------------------------------
-85.8289270820312
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.06502103082660 -0.577095286005297 -7.447661761740355E-002
0.915672071118208 0.547255924902965 0.880667196578488
-0.486813790941267 3.543356758698195E-002 -1.02567793127721
5.484245980045295E-002 -0.253343625615103 0.338334480967629
-0.304439917930968 0.259199479902752 -0.227528680206461
0.535815828418264 -2.444055819535905E-003 0.567769750390790
-0.408746997816967 -0.452735251977112 -0.278501421834230
1.47009508487519 -0.120106995220928 -0.392031136935569
1.23782946619429 -0.689260700819691 0.574152526052185
-0.611144976804701 0.218627076732465 -0.420552243236212
0.439445766994695 1.212236260233673E-002 0.424620200537631
-0.701821230756884 -7.429804837219192E-002 -0.136945478878196
1.411541051525063E-002 1.10928268344029 5.582190470710287E-002
-1.18563989336324 0.472369798723188 -0.277474166922525
0.557292328465126 -0.951557188631022 -6.962257749877977E-003
-0.460966633024615 0.466438533015403 -1.121954823800766E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
25.2562044757747 26.2120287851579 33.3806655129229
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.51703413804467 -5.93414709027128 1.09075667218852
**************************************************
Configuration num. 14
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.605743105038306E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8422310566060 0.159747985910460 3.178067908336716E-002
1.506897719996962E-016 5.43101088059874 3.571154725721439E-002
-1.965676208959408E-017 6.674649987180814E-015 5.38564005547911
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.00052613972971 2.13257844795366 2.01689288116737
3.36219043431275 3.45693405285342 3.37373197863107
2.06459378451705 4.81559537031714 4.94143573947927
3.39988180547227 0.855651272170504 0.687495942299274
4.74363816256053 2.09672327158203 4.73166971824385
0.507903896477703 3.43448809469032 0.681851683875653
4.66456234442171 4.87200694135778 2.08857769576821
0.578176128054947 0.669818985634160 3.45543553118339
7.27440635903640 2.31471036265577 2.11308455483631
8.88937376722095 3.49844911213577 3.48571165141326
7.48809294300751 4.90313164789771 4.73685146652810
8.71240326478314 0.893616836344989 0.803852368368800
10.1133702022475 2.02821716449842 4.84230281625545
6.07693558042918 3.56656440987142 0.697494281650068
10.0445414985715 4.97043475299833 2.13470114010787
6.11361080064011 0.728204660195086 3.42114729457399
==================================================
Total energy (eV)
--------------------------------------------------
-85.5910554815771
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.19399711417650 -0.111764766612090 0.646945167532418
-0.376149992274396 0.205849444973603 0.848559038156630
-0.707329820523125 -0.474136572194030 -1.59596959795754
-0.322563193286601 -0.492297122187156 0.720185495101543
0.501680937721988 0.731495615719690 -0.319821543691573
0.777890042715610 2.938186414660033E-002 0.491657527600112
0.604594935806991 0.155395488327703 -0.210894103837692
1.98645613886145 -0.446312772469156 -0.802908628630457
1.54105938738155 -0.968112745513650 0.657374331726120
-1.07996776317808 -0.251132817704512 -0.188784337690052
0.596906230882065 -0.412440342244229 0.975773815808819
-1.29752187801407 -0.263074888276018 0.272139036447950
1.065135986527542E-002 1.68164415847544 -7.888759212476869E-002
-0.995757482920363 0.507190808176636 -0.697490853754084
0.653638346680147 -0.491865239639067 -4.021832292003454E-003
-0.699849070271047 0.599851381462536 -0.712486545946228
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
26.5158873258659 26.4244483932477 35.0647824376912
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.4931628768591 -13.0605776269328 -5.42656214531390
**************************************************
Configuration num. 15
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595023855025220E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8506388784126 0.211714995978202 4.967492613149550E-002
1.050308951249254E-016 5.43928245891688 2.948859555199912E-002
-2.441387192963769E-017 7.903355435483781E-015 5.39279299532101
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.97883611876886 2.08846133187237 2.00103073217708
3.42228086818655 3.51193055013251 3.37898202981318
2.04619771035907 4.87150021291089 4.89164014185129
3.41541226552229 0.811290024396673 0.717550020375536
4.74678467837197 2.11556667037696 4.73141863668080
0.602886394674393 3.47094887935919 0.696448567482351
4.67999482232706 4.83070636143042 2.11567513334551
0.680818425102702 0.661942337878990 3.39136672107182
7.33657379032100 2.41812725028490 2.18478155953039
8.83690789814474 3.59136582497639 3.48477353167627
7.51933245272338 5.01358082636532 4.81421211048250
8.62141520432063 0.983960060320501 0.850515562550959
10.1232769326135 2.20312630872435 4.84000727742030
6.03055514086003 3.68167414870040 0.687183028554575
10.0920839904881 4.97931833675209 2.12446825047411
6.00635207007271 0.755855103134883 3.42854503192410
==================================================
Total energy (eV)
--------------------------------------------------
-85.7817539712394
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
7.799005878823609E-002 0.596878712013298 0.833467910484876
-1.73728211587632 -1.03350027697204 1.04576804585792
0.154539337908661 -0.623249517558255 -1.18936044853799
-0.200961704153689 -3.268205339830405E-002 0.305568601926872
-7.110508353182114E-002 0.937993662641010 0.541001183408392
1.005951589793951E-002 -0.344157364225570 -8.486407181238535E-002
0.369280229355111 1.24488487298724 -0.670378076591094
-0.221855156903904 0.253116389913824 0.131232262060297
-0.674741381219176 -1.04847416598160 -0.192833268391277
-7.323424440651378E-002 0.202454656494629 0.426456383910884
-0.669434596634696 -0.278658346583985 -0.128407286899744
1.08138691683921 3.093132214840333E-002 6.791174912029388E-002
0.210993064983263 -1.874345318014085E-002 -2.763755622537576E-002
0.468690744351702 -0.932341992792973 -0.454678660147410
5.340700998353404E-002 0.556022084722104 -7.405970885504902E-002
1.22261944374243 0.489657467978741 -0.529917689596685
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
22.9068064957204 21.2437586894176 30.6251416913970
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.7426948912544 -2.86272028800639 -9.20479563333932
**************************************************
Configuration num. 16
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595023855025220E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8525264963470 0.243871998205394 5.668522763195286E-002
1.522077565181860E-016 5.44217271918555 2.679619883694329E-002
-4.509495510996509E-017 1.035955579808871E-014 5.39978915216069
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.94290885967177 2.15252493719961 2.04262771598973
3.40786089735880 3.53798562112873 3.40239239180339
2.05319702154716 4.86098545518013 4.83451526573423
3.41469829012761 0.781391594391895 0.716369500461969
4.74732496912849 2.14944154392704 4.73474405737291
0.660949065151347 3.49032125238835 0.692723479880109
4.67125972308002 4.86112770710546 2.09316027228473
0.719772099786443 0.617039288403677 3.36070986030406
7.38255401917100 2.48170033246725 2.22819557452311
8.80996505378465 3.60380392260619 3.50244976193940
7.51853460569069 5.03656059896412 4.86356687479885
8.56510201098516 1.08981761434879 0.873548201529948
10.1247273899808 2.26379567090791 4.87059760895789
6.01530128242080 3.68346006025809 0.676542595864926
10.0972877379584 5.02232592520371 2.15460518580391
6.04348922077103 0.758047544977728 3.42184500400919
==================================================
Total energy (eV)
--------------------------------------------------
-85.5671789917085
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.952179789091494 -0.349633331308888 0.417663756904329
-1.16840349694069 -0.978120375782210 0.542297156369985
0.414350653284829 -0.327217843637063 -0.414310746249357
-0.736550231684494 0.925134093633698 0.150742178653875
-1.986502001715225E-002 0.188239933307322 0.411435951177066
-0.927757843208670 -7.107308007850943E-002 -0.154444482486918
0.496947679486344 0.778920608485700 -0.167374339493688
-0.916079854462491 1.04445541532154 0.504008852323670
-1.99000608453734 -1.25010545500623 -0.614906232093798
0.912194238662008 1.01384345253808 0.914545810970607
-0.684345714581791 -0.169711690742308 -0.246041833549750
1.94443974671977 -0.746748269641411 -0.171251210844372
0.515417949655046 -0.488497094715182 -0.190251093082746
0.657254568188397 -0.802654403352681 -4.534864676524399E-002
-0.280413694762614 0.412963920479232 -0.616411789965315
0.829485193494993 0.819975248174044 -0.320417547038024
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
21.1794025671020 18.9273921081005 29.6208783369866
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.9064268091542 -3.28255177846494 1.53581015417360
**************************************************
Configuration num. 17
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595954607773155E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8564621200941 0.275788442783140 5.958241225803453E-002
8.358766302685907E-017 5.44793350156411 1.507167753486941E-002
-3.091546415297823E-017 6.919939569624494E-015 5.42060838330457
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.00353459692763 2.21033431094886 2.02849277873267
3.37278294304071 3.54356803824175 3.45293943071528
2.05829903048334 4.80667653960276 4.76906999454315
3.32352487489824 0.826984840349343 0.676636999595899
4.74930574356280 2.23953894333213 4.80690359897564
0.681679467248877 3.50293337323072 0.698758812140425
4.62994056778156 4.98054583078112 2.12819596393940
0.709334426428687 0.714924268379465 3.38484938516372
7.30492220906088 2.49783476182045 2.22787295561842
8.84579507044471 3.58147816105011 3.63848265795375
7.52299408103941 5.00690271489439 4.90808662211080
8.67294449570427 1.12605509855986 0.928324662519778
10.1421340569853 2.33134538096739 4.94099863895700
6.05880180572084 3.65351036816443 0.692625519619153
10.1188686667125 5.05002265554407 2.18233027236921
6.11968504388425 0.793067699378276 3.37843202780821
==================================================
Total energy (eV)
--------------------------------------------------
-85.7164433146716
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.172565341708549 -0.633229739344843 0.741266397971423
0.334312998020682 -0.663161971441847 -0.624699195688416
-0.587269919818355 0.960562894665116 0.361162365814991
0.238986432695850 0.302171177854094 5.894122167807776E-002
0.235491723446520 -1.11018001502339 -0.380479382705062
-0.910600235799083 0.353980646284469 -6.696323862862157E-002
0.550700955029381 -0.290287276204661 -0.740960092229131
-0.585725564589608 0.360073532815563 0.363586542707765
0.377525936558015 -1.04972673845357 0.249380861101420
-0.367214784350124 1.35990745565051 -1.22709114717715
-0.268115766623420 0.894054318816693 -5.725547331220668E-002
0.595474294024089 -1.06222739010829 -0.311898071147563
1.19263441600371 -1.21896790728588 0.187492687538690
-0.644736523016634 0.693609029444516 0.512034808571154
-0.213681642024087 0.296171297230683 4.033443695883318E-003
-0.120962414457793 0.807451460369980 0.931677232938600
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.3376378650920 13.4636896358280 19.0640944852347
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-19.4519673281804 -9.15705523396778 4.91418946919883
**************************************************
Configuration num. 18
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595954607773155E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8859562458816 0.290716636104676 0.116822215262574
1.377777756009437E-015 5.45827427919591 -5.764587564005633E-003
1.324874416995558E-015 -2.903066112071055E-014 5.46521129931503
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.03473911250921 2.16941667748468 2.12428133417838
3.53085042855572 3.56168960395580 3.37107937547118
2.09030991449435 4.69970938292523 4.83837819243240
3.30811978944696 0.856277988684732 0.749046233884831
4.80234864411735 2.15194526325753 4.87401713201630
0.691068783681357 3.53251924591936 0.833448574551629
4.72635146605986 5.04502947354500 2.12341953177493
0.731961230428902 0.690991291137403 3.53111965975722
7.45398947382437 2.23956748641525 2.33983785701260
8.79640762657278 3.58669184242717 3.57068239575628
7.59495824253993 5.01726239321323 5.02646800698927
8.87622414999499 1.02088362189311 1.00891848897849
10.2339842016561 2.35054989113867 5.03677079929581
6.03890314648988 3.67733569292534 0.806907539311672
10.2307032473218 5.04500428348131 2.34585679577457
6.10187310939087 0.840963976153651 3.60020936049030
==================================================
Total energy (eV)
--------------------------------------------------
-85.7323314892908
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.135256133211682 -9.028404398022249E-002 0.674135451988377
-0.603438042640526 -1.08307973206845 0.967744086299569
0.212177213863509 1.16284708899052 0.167955434748482
0.380388555240636 -0.587596888801916 -0.746544804861308
-0.875993388189927 1.20725289424450 0.528707435496889
-0.278825804223411 -0.719508657795228 -0.859476530148832
0.256494445346704 0.442956024979525 -0.118725124650573
5.490389258810326E-002 0.190832194904621 0.354412631706893
-1.21498042888628 0.624229526838286 -1.18802161756061
0.977724252347893 0.721558515737907 1.08421596814870
-0.666082512996822 6.499084968732606E-002 -0.160425447691305
0.321192080640777 -0.750929505377744 -0.717648475294175
4.075994252563963E-002 9.029719577857306E-002 4.394472722837435E-002
1.14109120651463 -0.901144707517417 8.692051091163891E-002
-0.587521846539305 0.552198045401266 -0.113481554299171
0.977461858060555 -0.923949459070066 -4.528553489755734E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
9.58633837897270 7.26443079870075 4.32098409876503
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-19.7901784247544 10.1621930241193 -21.4862978950723
**************************************************
Configuration num. 19
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595954607773155E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8928787367285 0.253364760684909 0.130157720020386
3.507740530570166E-015 5.47705054736356 1.521679966159421E-002
8.231684477128859E-016 -2.436672573832179E-014 5.49302754015560
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.98412130231057 2.12721978702509 2.23909436359719
3.55080759841770 3.53709679242644 3.43239842234791
2.15286616851666 4.74594538913201 4.92972799436595
3.38255515149292 0.798177499004105 0.750603490695213
4.72685300442979 2.18515207489489 4.92775558033012
0.792729269479014 3.47751199992625 0.849047394999932
4.80990562840762 5.02516057748429 2.16127971434303
0.772889043691700 0.680109130329084 3.66048595637345
7.40334147975635 2.26588687929492 2.36019935326465
8.84190289653941 3.68557924267188 3.75747070828780
7.49669599867415 5.01401518529957 5.07777861862118
8.83072121273400 0.955738104418901 0.881935557072689
10.2818426457932 2.29574200776991 5.02015342926586
6.07496224729049 3.55733046298817 0.755801725039646
10.1712270829284 5.04762707498903 2.36462699697774
6.12905795458311 0.743291910968040 3.65311685966801
==================================================
Total energy (eV)
--------------------------------------------------
-85.8220652282105
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.23677833278173 -0.529019775196372 -1.047903453915783E-003
-0.970944370687164 -0.316794108345872 0.254985745915903
0.295247026976343 0.332396569651421 -1.691077962119448E-002
-0.431574850249464 0.264736396741885 0.682294352485659
0.331824516080217 -0.278984444872427 -0.338315939272501
-1.60873439587200 -2.187323850188979E-002 -0.282814305985233
7.617147486574574E-002 -0.505544716870999 -0.518971506330824
-0.610799441574534 -0.426566892982231 -0.991803535788340
0.490296973554590 0.215476022811663 -0.635553794927407
0.108185722713738 -0.664244368175472 -0.846097681353935
7.470982285052517E-002 -0.296361876478123 0.193728057901727
0.205863450073160 0.224866702344491 0.913873927651646
-0.182069899301372 0.562529945624183 0.988437490981281
0.404971831556180 0.130542909732288 1.24573544757564
0.687369945792499 0.430897411417494 -0.423401572917486
-0.108368655549756 0.876455251003710 -0.224085599561548
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.280081409380666 -1.43862479759394 -6.17926550196155
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.0540165461837 -12.0807218258138 -6.90271773522243
**************************************************
Configuration num. 20
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595954607773155E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8925036569758 0.235941560980525 0.119508313127314
4.481299927734770E-015 5.49775559539886 2.897068192669878E-002
3.117788154112645E-016 -1.545299544725960E-014 5.51256663948341
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.08574313120307 2.08938365969395 2.21189254684686
3.56824262532421 3.56975655783844 3.54804458458197
2.17669114561621 4.81788510850500 4.99704343944429
3.34301335009993 0.809311630091057 0.763675432043038
4.68825526371565 2.20598286313354 4.90630489786113
0.704041419075907 3.47891633729208 0.753966475569868
4.89168568722734 4.98034306534286 2.13254077710946
0.715159536056054 0.674359302749371 3.68521902940149
7.37394511121420 2.25255115112302 2.36099091939052
8.90965198123936 3.67234368120908 3.76994689096719
7.45439618863395 5.04026118434078 5.14686497726117
8.77032288200013 0.929886409960043 0.844698825683775
10.2623851056452 2.25602546737097 5.08741306482931
6.08828043469663 3.58489949789916 0.769342370173479
10.2073676153351 5.09608840157970 2.30745762102139
6.14944452106718 0.730424907033856 3.65250176811492
==================================================
Total energy (eV)
--------------------------------------------------
-85.5754059349163
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.650600624333098 0.746469489021059 0.643597684272398
-1.23179940851488 0.373370714828458 -1.34926530767118
-0.675662570527596 -0.215037449676334 -0.553230405156551
1.03226118728142 -3.809252000932298E-002 0.622583487144893
1.15884884816304 -1.01038068104796 0.668149936176780
0.130456418677057 -0.268467377507715 1.06461836643243
-1.06637248692951 0.224227549080851 0.335046443042291
0.441170324671716 -0.160396078177159 -1.38109834723477
1.06470619394377 0.504302109035110 -0.493294577244546
-0.652891145699047 -4.211767520213722E-002 -0.833433478773076
0.790587759795793 -0.940689161890185 -0.960523378291696
0.502490741889063 0.598352000891719 1.59769553436082
-0.469626875349952 0.484704819590554 0.146357819231800
0.185696993626547 -1.02388939224382 0.719746106364816
7.693415189217453E-002 -0.146460995059727 5.520010711617037E-002
-0.635413493413757 0.914327805496363 -0.282305344691806
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.44041864455398 -4.39205222598793 -10.3028176114804
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.3824776705155 -3.31024405056412 -6.39405699270714
**************************************************
Configuration num. 21
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595954607773155E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8942425394183 0.219315754906365 8.700300278714172E-002
4.840512317223370E-015 5.52243326585540 4.225673554912174E-002
2.084080824214738E-016 -4.509833491856491E-015 5.53458001617226
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.13430475995292 2.06906155817330 2.27900908463495
3.52377877870544 3.62760598789845 3.55243774016347
2.16933241977962 4.84136735465626 4.98016648561152
3.43546525743057 0.792392760252221 0.790924179772994
4.74886675042279 2.19461944067517 4.96176049974856
0.696037886752334 3.41239317338853 0.882720643088945
4.85601747522215 4.95313285129142 2.16951475764703
0.812324627307277 0.639636668101832 3.58135042120269
7.46637599230447 2.22479787516046 2.33533710473873
8.90802225159887 3.69641535325156 3.68212006625856
7.54019459154380 5.01089270414648 5.11721397772130
8.76879473000914 0.939717589923167 0.979211151002950
10.2630223660633 2.25404513370468 5.09067025860668
6.09525638968794 3.56213531651198 0.820794952266508
10.3154563685159 5.16109175155406 2.30786673340306
6.07125064859466 0.830930450327614 3.67932541181486
==================================================
Total energy (eV)
--------------------------------------------------
-85.9084419657354
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.105863342648444 0.823712996307076 -0.206546681014894
-0.381122909127423 -0.929017188754045 -0.214218144521168
-0.698926796137555 -0.250923265225757 0.849067273127406
-1.606033289775368E-002 -0.193616230007363 5.761522333566490E-002
-0.167148929136565 0.409494616801413 0.311114032954854
0.589572910455424 0.405496466400044 -0.272696818161361
-0.245916282072815 0.655285695250770 0.367025230003024
-0.488747526864562 0.712366128022667 0.664488751627023
-0.460536968856997 1.03487150306559 0.369462517952910
0.283601025844080 -0.199520808251451 -0.135475609476717
-0.429888839664956 -2.315627856713283E-002 -0.241520270481318
1.21096933332219 -0.439194714132020 -0.791365253254955
-0.332477477661664 -5.689330822036759E-002 -0.262612260369179
1.00858702963537 -0.412445425978133 0.133898723809783
-0.737824577093638 -0.915942088952826 -0.163858506732587
0.971863385397680 -0.620598320797267 -0.464153095941230
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.00226260272399 -17.7152341027625 -18.5014921729181
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-18.4390714495411 4.51596999730338 -11.8405192310047
**************************************************
Configuration num. 22
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.329530243225705E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.9320299631605 -4.477140616962869E-002 0.219041013367278
4.816267117460558E-015 5.41876358677586 4.403991710459867E-002
5.152758852571032E-017 3.937231126168774E-014 5.47069781382824
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.00261883260199 1.99960189868988 2.33735662928400
3.47861593926529 3.35086302047488 3.65065904889450
2.11412789879572 4.64707515099874 5.03892182646284
3.38658691204118 0.656106571461835 0.884842479688225
4.84139269907503 1.78914916345029 4.91967405622299
0.705181169741691 3.22569973879480 0.898079511277157
4.94394874662097 4.79132780842104 2.19623203665310
0.625252350733318 0.530045914495941 3.59905696801832
7.59470690803763 1.64011771835451 2.43658998058474
8.91650862188767 3.19219861764829 3.81318822344122
7.50583326196032 4.50914682435045 5.18443672366386
8.94889738764566 0.376740398662098 1.01461513862361
10.1900636255648 1.78516151810002 5.20759668955719
6.20042817818727 2.99899898882041 1.05927728293152
10.2489568920293 4.57825845261314 2.49627331994451
6.29600989398541 0.399540051557403 3.77520829934729
==================================================
Total energy (eV)
--------------------------------------------------
-85.5263723016176
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.712823495423858 -0.497736158377388 5.548076263377786E-002
0.727713181003646 6.315592483431313E-003 -0.554453966487967
-0.691871075625993 -0.244533256750734 7.104147137973452E-002
0.124023109876092 -6.517724007003377E-002 0.307997626407515
-0.328884761029460 1.18210015912855 0.574724901401792
-0.521006243059735 0.443101364395373 -0.435946607193034
-0.700499377820100 -1.79786834023605 0.489320184163909
0.842038626291409 0.202138836420086 0.409499178864490
0.770326704841614 1.67861442224338 -0.271522192011509
-0.568127313248962 -0.466703119812921 -0.223330213104875
0.649937729152844 -1.43707303238518 0.744919958614328
-0.897435387047466 4.867422165619353E-002 0.174804979487422
0.947254017540826 0.942536792598925 -0.136874358974132
-0.402451660780310 0.878252518859558 -0.425983644950763
0.603360512041762 -0.937430049885152 -0.400427362960622
-1.26727622381606 6.636159243078191E-002 -0.379526802692116
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
5.07719734704236 11.2318047106619 8.08206453572235
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.433950616509897 -13.8986927333980 -10.1940881035737
**************************************************
Configuration num. 23
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.329530243225705E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.9086783742349 -6.393801455871950E-002 0.348942952678539
4.711677228464285E-015 5.45807448425175 -5.235407646799514E-002
-1.493114761152688E-016 4.209787378662054E-014 5.49942671418750
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.18121452380312 1.94720394052822 2.36840569834383
3.52984596132261 3.22043329120148 3.68839208563543
2.06850937457905 4.74116708563925 4.95621739862235
3.44008031743669 0.632438418074472 0.925006113621436
5.03899724210817 1.74073218654728 4.91587226460346
0.707680844432343 3.25540555950653 0.780499776716388
4.78210128209618 4.57918024941693 2.17869015486060
0.721740269223731 0.456332269653044 3.46696321232311
7.62548748241689 1.93204745717081 2.20529553496375
8.80911667430009 2.94787414602487 3.91200271310487
7.52481386481031 4.64733529850273 5.03616573865048
8.90377639601723 0.337535008677272 1.13667653975765
10.4452826619895 1.73175749599698 5.14722919174340
6.13182006161152 3.32676806733061 0.849192223631714
10.2515362199253 4.46097429538461 2.46541261031970
6.40601757872980 0.451367390984506 3.50627987570253
==================================================
Total energy (eV)
--------------------------------------------------
-85.1519878014949
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.12954093585810 0.121606231822699 -1.37691970338049
0.436516318998968 0.698914048240326 0.710139904207603
0.388900598573849 -0.901346796347688 0.172082296355822
0.803441016614936 -0.426081784919465 -0.670547581486300
-1.06312881964015 0.701630774214708 0.688717268964374
1.11283285088009 -0.426816879058959 -0.144099332256041
-0.315972683388624 0.581704638025048 0.781215613539663
0.950926187257280 -0.427553168521154 -0.429555085706186
-0.529725463297656 0.243500722689717 -9.784585014165353E-002
1.09493046650200 1.48017240226036 -0.260632814895531
0.788748141680337 -0.761134759630061 0.175776378256420
1.00389421284536 0.732912758553595 -1.31611023422433
-1.77499523509135 0.212563814154886 1.59911031617724
0.507610072650969 -1.18347420909304 -0.406376075780807
-1.00072477031376 -0.488064404469854 0.771970299943961
-1.27347120041036 -0.158423363721767 -0.196964001961920
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.63233310511762 -2.18710386086584 -4.52177549010202
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.01017171349828 22.7079691490812 -19.6001930946485
**************************************************
Configuration num. 24
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.329530243225705E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.9742155721614 0.119589747937248 0.176933177682550
2.825543560348008E-014 5.58698695378960 -0.178929037577145
3.700291271152416E-014 -1.128081339571504E-012 5.35290887912076
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.19695807876668 1.63701778494607 1.94794805571042
3.56969572008359 3.11281612467170 3.33490009045444
2.05062250975753 4.43035638119182 4.63027838562050
3.57754335430535 0.245874934308167 0.606759043281527
5.00402647922014 1.70541716490579 4.59334649060867
0.834554958496636 3.06412618088234 0.618112235427757
4.87434972387196 4.56710885609779 1.98118527294757
0.819086918777234 0.192970538412398 3.33551525855115
7.62006005886962 1.86558332947019 2.13504631920100
9.16955310939088 3.14021735183989 3.47966893700086
7.73219359560270 4.60155457866851 4.58506422481824
8.98533585523029 0.458588742373730 0.743877597730980
10.4496955857413 1.74799758495646 4.87389157122105
6.40836226962525 3.34238472210592 0.820617235575262
10.3668362145725 4.55430723280012 2.03630167580417
6.32192769243579 0.354872245079738 3.25861455541813
==================================================
Total energy (eV)
--------------------------------------------------
-85.4189767364512
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.356204492004370 0.194970540429557 0.430824340172899
-0.445506122728943 -0.369985139815527 -0.217788291664630
1.27158429716271 0.269562710777094 -0.741473850110081
5.152052443334883E-002 0.509325193605230 0.102507282538482
-9.887898484027166E-003 0.694361289646787 1.49845833567372
-0.506297388089354 -0.662959713607565 0.508025552387251
-0.810380988426676 -7.921923505289630E-002 -0.450547847813225
-0.103141468699879 0.658275424781770 -4.681189809345196E-002
1.25217183933835 1.220349026045483E-002 -0.442722262811440
-0.600289028485569 -0.265367476738905 -0.373144678207026
-0.693917065111410 0.144371092328134 0.239252557812733
0.118754263041486 -0.355483947891464 1.03010011706084
0.527869345731568 0.130930194167121 -0.536709318067959
-0.494976087517156 -1.11010854763343 -1.85829606398459
-0.273185167085227 0.447833118068926 -0.418690491614862
0.358732954136391 -0.217418118434600 1.27756159883828
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.42099879815372 -17.2395992950879 15.6149795807393
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.71212185033401 16.3377199330414 -16.9395920067686
**************************************************
Configuration num. 25
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.329530243225705E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.9502272261107 -6.947834059541073E-002 -4.139249577942939E-002
2.903065256432662E-014 5.44529043961643 -1.216254355040257E-002
3.816983624669595E-014 -1.230480639781713E-012 5.49381845899749
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.12933507230707 1.61610270343865 1.84959458667303
3.48053768417276 2.85336371460969 3.38657675067017
2.24248398384406 4.38255881969748 4.81868400245293
3.68465467455764 0.300461812559374 0.699993905710270
4.95020138158955 1.66692705920672 4.68109654275662
0.796079077245871 2.89446523029082 0.540035284452012
4.99105997384311 4.16610682388073 2.14990979425142
0.891557521560894 0.333014432236710 3.37549491977662
7.66522361161939 1.36570744010498 1.77909055413019
9.09670911102729 2.87284117004425 3.33861860346846
7.78063661536048 4.16549504960487 4.66907526588281
9.30456410599389 5.704367015588514E-002 0.724938295854965
10.4140797083745 1.41732078281329 4.78884173857517
6.37481901010896 2.94660063225847 0.645808450703601
10.4774203764911 4.09743715774504 2.03181429925065
6.39088530603514 0.126070364365278 3.55187209280605
==================================================
Total energy (eV)
--------------------------------------------------
-85.1064177158821
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.841555771212585 -0.353384183381393 1.11378115458710
-0.469035881288935 0.754888063881570 -0.382075946649522
9.923513274682370E-002 -9.185222157866529E-002 -0.468871983392535
0.279358573194889 -0.988327111330014 -4.569795761647173E-002
0.553595816738219 -0.832731452825100 0.963722558516786
0.241722306853664 1.27665570181957 4.502536867952343E-002
-3.880748958214815E-002 1.10438331615329 -0.395204488070492
-0.108532500334109 -1.29994953375002 -6.693847691206430E-002
0.424810174903653 0.327707678950219 1.95187027326913
-0.834009690926168 -2.04687376678363 -0.306926152036796
0.521314053742699 0.742305403905763 1.72006674825847
-2.04922963966532 -0.474238248386582 -0.984154585908035
-4.492577779994966E-002 0.714160643026222 -1.35384963151258
-0.358878493518161 -0.212997436730139 -0.552331957143106
1.41535114913168 0.667838657523848 0.430999501055993
-0.474054717267526 0.713146804186889 -1.66918014513805
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.290542959057889 4.81919418285699 -5.74496955294263
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.93863485965467 -12.6664717490137 -4.77929536404749
**************************************************
Configuration num. 26
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.329530243225705E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
11.0560009109071 2.091831872353346E-002 -0.213633338711923
4.535038771025890E-014 5.50955043729917 8.618371828913091E-002
2.720968344962995E-014 -1.384857448881829E-012 5.30885444887305
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.29638825175142 1.66253523345175 1.85869630211831
3.67772326786066 2.97881578629121 3.21031087046692
2.20644867033375 4.39296470603379 4.21287779419440
3.59130121578159 0.204425276578618 0.440211493549730
5.06136051962023 1.60692487397413 4.52281409122561
0.969613217841588 3.10064155890854 0.486155086388347
4.90305617752547 4.36638032294558 1.82863310389885
0.815707745038215 0.332883278069607 3.17796853740098
7.73260876709693 1.67022575948749 1.60079583175703
9.26752579611794 3.13690793347780 2.94107022698368
7.76709164347686 4.33031737354218 4.26045426794887
9.05340145649070 0.301019697814287 0.207877278992692
10.6240424587437 1.78199795278904 4.38063614905950
6.46389914229335 3.09503860617075 0.388401900953651
10.7098509553704 4.53198001356767 1.55708769666484
6.27359546065925 0.374523957009766 2.96017588365116
==================================================
Total energy (eV)
--------------------------------------------------
-85.3284314522787
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.145999378066406 -0.217114802250560 -0.453943080588223
0.215054258484421 -0.559140415719075 -0.517772638899935
0.799491568699470 -2.106767119647057E-002 2.42624497064376
-0.814993067744499 0.200875564336254 -0.702645430269932
-0.255520806846160 0.243810190828049 9.047486690145848E-002
0.768596148746791 4.725966922002143E-002 0.213963583826619
1.27757176017264 -8.481733146795394E-002 -0.392930945855561
-0.212482130824332 1.17589429403181 -0.916913878825701
1.04831493204887 -4.189020471315406E-002 1.07396532589911
0.144294969021771 -0.831855692134294 -0.672453151367616
-0.113405777936778 1.43253042205338 -0.367359029115115
0.935928302649951 -3.842837061858704E-002 0.145352354242570
-1.40512911048019 -0.734321562289932 -0.557691679110996
-1.19470078159170 0.226728737226497 0.291844337001618
-1.75616116141570 6.093189002145076E-002 0.221235535708807
0.709165311072821 -0.859801731979736 0.118451217417660
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.47609854369890 3.30524418439141 29.8317048912675
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.2258395984565 -11.0048680604997 12.1102121639901
**************************************************
Configuration num. 27
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.201554492168349E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8145801383372 -0.265210741177876 6.428684629983147E-002
-5.523520992216412E-014 5.51990948192572 4.739480417271117E-002
1.058367737286640E-013 2.945352683626700E-013 5.44783883377763
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.56902661940905 1.85583649602378 1.28358706161254
4.66090916396905 3.10094116380379 2.96285735712769
3.39946696414207 4.56463279373235 4.36752850280886
4.94323562411572 0.424219877369742 9.680986511725859E-002
6.29116513957201 1.85943937669127 4.19942193227076
1.87778160053147 3.29965062602970 0.134962837112605
6.07162580609160 4.55267756665453 1.64566240019802
2.19247685657109 0.620570093800211 2.86781762391059
8.78005085643854 1.97576730292025 1.64270439511412
10.2834796649927 3.33173819832142 2.98246329220518
8.99734420837392 4.69650203027099 4.49315146377057
10.3828132796084 0.595868326744844 0.241612678239466
0.806084232610695 1.98342131380880 4.16209907052093
7.47597464623239 3.30765646787535 0.266883289908667
0.804844596430712 4.84395652003453 1.53647843717451
7.61844399431204 0.430213503931534 2.96551347708079
==================================================
Total energy (eV)
--------------------------------------------------
-85.2367097117246
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.39743839311510 0.457240889863787 1.02764120029688
0.734896447592520 0.562947649165311 -0.418033334081837
0.188856940196496 0.754142505846916 -0.746272326562778
-0.155660290922051 -0.150744690248176 -0.290047759828492
-0.627175375756697 0.175196594014674 0.515815236592927
2.03970806420861 0.406195753590045 1.23342579374001
0.384710767178619 0.428792075270154 0.856970379509611
0.968412846244545 -0.609149425909099 -0.359439883779486
1.45338778244011 -0.507882030822335 -0.175795457472066
-0.933825670935510 -0.891356085462653 0.476353424912058
-0.253627107329373 -0.345398019046689 -0.455145478070350
-1.70112937950102 -0.543571759088830 1.28549458876147
-0.476819978129510 0.586664231945848 -1.76166486095565
8.152136315055174E-002 -0.157330634971940 -0.586892812963201
-4.746641845627125E-002 0.331801276326212 -1.979516852440963E-002
-0.261850608040336 -0.497625672030052 -0.581859730241521
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.38914639313340 -7.13613200801679 9.31644594844696
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
18.0001665859323 -2.33819115473168 -10.1013424121846
**************************************************
Configuration num. 28
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.201554492168349E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
11.0465634364986 0.197637905640929 -0.265058946665049
-5.605860245549259E-014 5.50977753267528 -0.119280810780716
8.775935133721205E-014 3.418227675788509E-013 5.52385267779716
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.66654638716006 1.90948817810769 1.62375931388417
4.34044289279619 3.31375116171638 2.54536617671160
2.65481517266566 4.54969692459304 4.13444028927960
4.01782112287960 0.564200570756903 0.151298868892835
5.45652229291820 1.88976157281298 4.21167395734718
1.38192154358739 3.14949741171398 0.129990467036580
5.50440666055642 4.77048835937136 1.26902844773492
1.35192458598379 0.469632835043958 3.08694131054518
8.12379378240641 1.96633676107912 1.47516751762634
9.71239306519647 3.40147921367628 2.61831892123356
8.36835652614386 4.74532399983613 4.14363810283286
9.55919347755493 0.677240018265015 0.103718517152430
10.9454034453125 2.08267598715821 4.17948178498518
6.89143304728632 3.33792365421422 -8.338140338209107E-002
11.0117136202004 4.84472426451912 1.23883542604641
6.81524489576571 0.486518058958282 2.91053322907401
==================================================
Total energy (eV)
--------------------------------------------------
-85.3811002556256
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.596163570943793 -0.504509951854543 -0.233814966189728
-1.75312398792966 -0.674296341818974 2.19339864409081
1.91231741470110 -0.566492466377154 0.581411305517443
-0.601556172851463 -3.752969048276215E-002 -0.670268124277579
-0.317775865256650 0.469110589005073 -0.256732466561363
-0.306960283780895 1.25991588619273 0.283218832098756
0.826457350880696 1.885156648209741E-002 -0.534517301568599
-1.02590779326047 0.775060095213452 -0.695862978399716
0.150874224239840 0.269356253132529 5.511469628552291E-002
-0.596720905315701 1.767323302471180E-002 0.606017551910914
-0.571423684343019 -0.645586438846187 -0.806982519800789
0.333025785261661 0.472913998442101 -0.258965313241014
-0.157558492847260 -0.888024307633411 -0.559532215189831
0.108797011523656 3.256816869000076E-002 0.402704467821741
0.753669719281957 -0.331993736378528 -8.726709510466710E-003
0.652296328672456 0.332659379617072 -9.649850913336080E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-25.9591991464925 -19.5742685949108 -26.6373490002717
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.84419108854218 6.14781157203025 25.2811149547546
**************************************************
Configuration num. 29
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17380000000000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 4.17380000000000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 5.33260000000000
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
2.08690000000000 2.08690000000000 1.33315000000000
0.000000000000000E+000 0.000000000000000E+000 2.66630000000000
2.08690000000000 2.08690000000000 3.99945000000000
1.28010446000000 1.28010446000000 0.000000000000000E+000
3.36700446000000 0.806795540000003 1.33315000000000
0.806795540000003 3.36700446000000 1.33315000000000
2.89369554000000 2.89369554000000 0.000000000000000E+000
1.28010446000000 1.28010446000000 2.66630000000000
3.36700446000000 0.806795540000003 3.99945000000000
0.806795540000003 3.36700446000000 3.99945000000000
2.89369554000000 2.89369554000000 2.66630000000000
==================================================
Total energy (eV)
--------------------------------------------------
-92.6510020532078
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
5.597563906893007E-006 7.068719002279367E-006 -5.419878094544889E-007
1.223600889442714E-006 -5.334677958946912E-007 -2.006062379085619E-006
-5.680132278538314E-006 -5.637555130927153E-006 7.467864227353180E-007
-3.283546479969372E-007 1.897511756454289E-006 1.721743638268559E-006
-0.173897226557978 -0.173904317251703 7.872177495109546E-005
-0.173897560588040 0.173901454873348 1.227994032996763E-005
0.173870603261678 -0.173876710784831 1.481218185516906E-005
0.173853801335775 0.173860641210525 -8.417914740963454E-005
-0.173860580133551 -0.173864913755176 8.615625798897862E-005
-0.173889425686540 0.173892318847909 -1.330243050408923E-005
0.173884508580312 -0.173894016252830 -1.349143791379554E-005
0.173968689585943 0.173969911298675 -7.825019783135953E-005
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
33.6225787663393 33.6224266503568 49.1747219704634
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.219053940243804E-004 1.927372824651721E-005 -1.785975648008887E-005
**************************************************
Configuration num. 30
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17409399279107 2.214421834686825E-003 -6.075132112699248E-004
0.000000000000000E+000 4.17429832086161 4.635104900409922E-004
0.000000000000000E+000 0.000000000000000E+000 5.32985366300004
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.16867365272895 3.831503952810890E-003 1.954074024191254E-003
2.08557365805463 2.09905235624336 1.33565986575450
5.305424743249815E-003 4.16407177216885 2.66359537269764
2.09062352446713 2.09666847791431 3.99176352781682
1.27159880478505 1.29198946991742 5.29633911138061
3.37476509563671 0.812848591499876 1.33681400788210
0.806752283609929 3.38055604843703 1.32516681693776
2.88268492797839 2.89226614812216 5.32574292491452
1.28046403301151 1.28096250334178 2.67633294130833
3.38076480554151 0.813601675062846 3.99813398345950
0.813810364451807 3.37613923500989 3.99795065430086
2.88543333250155 2.89458660911847 2.66347585459441
==================================================
Total energy (eV)
--------------------------------------------------
-92.6012540945649
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
8.103515117912859E-002 0.227903300157485 -0.383437251751682
-0.252697019526488 -0.507601260615444 -0.382310173644756
-7.712321058518867E-002 0.410380179443072 0.312212834663417
-0.165708569354731 -0.329873898261221 0.145932233915636
-2.526979910138140E-002 -0.239367150349194 0.954916272015258
-0.379829378219942 0.211752124445436 -9.200824043454885E-002
0.294946690720198 -0.457356296426102 0.145824214342596
0.558580271283745 0.493213370781986 0.164894781227090
-9.001334413662199E-002 -5.893830496593302E-002 -0.541689287208366
-0.469908193897993 0.130541363646473 -0.142393820898417
4.272655915880919E-002 -0.314015930239582 -0.106397981191347
0.485051393997351 0.430971288899783 -7.404518594900189E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
41.3319593177962 40.8276250630487 55.6458169310654
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.61235256372108 -1.85638467768614 0.663911920828666
**************************************************
Configuration num. 31
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17428692895497 4.448650198862358E-003 -1.017796399660503E-003
-4.836854037577006E-016 4.17494247591782 9.067568379656397E-004
-1.506726919608003E-019 5.212022739349265E-016 5.32699185461180
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.15884394119835 9.340324775149797E-003 5.32416806790657
2.08443320337787 2.10765166970440 1.33996218906301
1.082956314866173E-002 4.14893016695618 2.65860573792960
2.09142660278636 2.10628303883378 3.98303131157560
1.26918844952246 1.30768842112388 5.26886154133748
3.38776266209725 0.816644880021241 1.34218587106694
0.814376617441743 3.39143787247726 1.31384535484442
2.87355547226224 2.89397008803789 5.32151065922285
1.28186780453287 1.28444517329003 2.68258184593255
3.38707809033037 0.824931434861224 4.00086073338606
0.816752505474324 3.37645096823469 3.99880981716562
2.87362243289395 2.89979716786895 2.66200354365449
==================================================
Total energy (eV)
--------------------------------------------------
-92.5007687535717
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.280023312107450 0.357259641877455 -0.423747784342020
-0.406174537991359 -0.850405949701205 -0.829741701472114
-0.128160713968174 0.851719728907426 0.569041521817754
-0.242333950944936 -0.595467048451301 0.456556956383801
-8.359351005841005E-002 -0.531850252349631 1.62814953725563
-0.634877573793062 0.316050619204912 -0.183473811406354
0.221358231349020 -0.599397622879265 0.339079955226808
0.905981740129782 0.752900512762124 0.254007011765366
-9.481738285214836E-002 -9.912169891028183E-002 -0.893083532598850
-0.519114389787926 -6.175413814978633E-002 -0.454121515276161
-0.157134686343910 -0.196356011105556 -0.316840940636304
0.858540158201160 0.649757890628219 -0.143662193186520
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
50.5621700376099 47.1905680383199 64.0588574679534
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.84767993074921 -3.77639062919967 1.71715823352152
**************************************************
Configuration num. 32
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17433897499805 6.910738683551782E-003 -1.220245293565742E-003
7.257259290467996E-016 4.17576179967795 1.669725741905655E-003
-1.355336259463791E-018 4.721036168159830E-016 5.32395271560700
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.15696102117186 1.526594571886549E-002 5.31790848254712
2.08415992919908 2.11566038741584 1.34582976261891
1.532870933352904E-002 4.13501902884640 2.65504090286750
2.08859762210739 2.11339802025161 3.97706027011273
1.26265511949757 1.32030239023053 5.24587642422198
3.39947177294668 0.814727754004103 1.34334648356012
0.817167835642799 3.40229301304079 1.30293472935756
2.87165892025253 2.89267165360209 5.32268424039212
1.28265057616974 1.29101518201043 2.68975654029830
3.39336399038109 0.840977726583753 4.00093373768007
0.821212269311505 3.38134332138456 3.99855538179560
2.86269609665721 2.91101569685989 2.65957513723467
==================================================
Total energy (eV)
--------------------------------------------------
-92.3689915694140
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.250907212474341 0.508732916679410 -0.526177385969592
-0.481558719064660 -1.10776841811541 -1.23328093291313
-0.250297039328476 1.29054267594829 0.709444705427523
-0.114826246326763 -0.712383232396306 0.735873650230764
-3.707969243951665E-002 -0.702682747436489 2.19615122301043
-0.929768877593073 0.558645107046437 -0.146745379523610
0.357486985227271 -0.836589371790414 0.571477803779366
1.05073815697740 0.944297912840519 0.170554230450557
-0.112300643741987 -0.166814991828152 -1.26482472253479
-0.551879442334428 -0.338151171878872 -0.646759981161740
-0.301424585157211 -0.157417096386822 -0.457298826276401
1.11972048122304 0.707196284798538 -0.103701444809071
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
59.9780823152062 53.4050059522586 73.8401525336589
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.16146814281968 -4.62007664448087 2.47586528347343
**************************************************
Configuration num. 33
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17491043792136 9.546502936108108E-003 -1.244243143692208E-003
1.451700340461311E-015 4.17651500788902 2.338126736438756E-003
-1.956533158794998E-018 4.805489966417078E-016 5.32072912460664
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.15191804618420 1.924784969803195E-002 5.31184834610969
2.08628341347091 2.12126525700041 1.34899388266339
1.724975304318645E-002 4.12415974617306 2.64854020740601
2.08770659641653 2.12243141864171 3.97437175036459
1.25841910016484 1.32800997593538 5.22833968439187
3.40065234839449 0.812634443753169 1.34416623514553
0.818420285880894 3.41119057376811 1.29664416160618
2.87153979993083 2.89567657466491 1.262974590455788E-003
1.28106946987403 1.29811679871200 2.68582825990141
3.39488532853315 0.861699620628653 4.00469007632900
0.829010083107646 3.39071034358713 3.99648237501729
2.86105077951607 2.92501383774900 2.65593407310937
==================================================
Total energy (eV)
--------------------------------------------------
-92.2651197737277
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.296896042132829 0.694067470409408 -0.578164653986330
-0.578062517601307 -1.26125802516270 -1.47613635421944
-0.314558656182513 1.70165384826416 0.900866104907711
-9.030844978640487E-002 -0.867523206285975 0.735339223665240
-1.555382144734964E-002 -0.729568232843825 2.57477165546024
-1.02595959099345 0.733582725557340 -0.156668739673791
0.471931701477716 -1.00410421690975 0.610236703453813
1.12295189981572 1.05209357648668 0.141449673236137
-4.607715614113569E-002 -0.109938658480965 -1.29503871612239
-0.461041583318201 -0.682584476351124 -0.889662474787256
-0.490821395238166 -0.126875616669476 -0.546255311155491
1.13001112389534 0.589760713454151 -1.550293629976790E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
62.6761342420421 54.0376216130538 81.6907996855910
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.77268277855925 -5.10198317632240 1.93063516833721
**************************************************
Configuration num. 34
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17538077628053 1.257715448839604E-002 -1.253575319458327E-003
1.451952313557299E-015 4.17724248542427 2.472016465786725E-003
-3.760559892273244E-018 5.205863907117643E-016 5.31751486563013
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.14512211298083 2.207455368576362E-002 5.30535275958597
2.08966891183867 2.12130172106214 1.34529222786030
1.572628706662553E-002 4.11457326804261 2.64441808775687
2.08799354731326 2.12867136704393 3.96857030844570
1.25245247718723 1.33104069749877 5.21771430993749
3.40079081167605 0.812102335964763 1.34750409242744
0.822840493910034 3.41602354981316 1.28666713685640
2.87096708121859 2.89892040137967 5.000611044346709E-003
1.28392677766268 1.30555005116111 2.67589959193661
3.39476786198794 0.884249247701744 3.99408830697264
0.838710103992680 3.40002722386231 3.99274695656488
2.86032754331779 2.94160564140119 2.65186575271695
==================================================
Total energy (eV)
--------------------------------------------------
-92.2055177761613
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.387121272728758 0.861133362151904 -0.583961608711763
-0.680972634395958 -1.26778427785600 -1.43166008908678
-0.213349133505769 1.95890994477062 0.814560829838784
-0.146825318255402 -0.963578454560395 0.723476933200769
0.114857781647606 -0.648833956660185 2.62418497635912
-1.05801710183893 0.845805076597733 -0.335852228979449
0.410829176931225 -1.02624649542664 0.740222630366417
1.19635288802355 1.10863425160372 -5.183916502759057E-002
-8.237485180895202E-002 -0.111036602123161 -1.19749732323004
-0.275224339582864 -1.08363148086110 -0.721127363952607
-0.735944037918564 -8.028139466827366E-002 -0.581638822535263
1.08094137623515 0.393298172201810 7.524041458292103E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
61.7041386807453 50.8639112279688 86.1223047033803
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.54346686881949 -5.57619897691411 0.542956303526858
**************************************************
Configuration num. 35
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17577122257315 1.553895662051090E-002 -1.186872465735252E-003
9.680266261382650E-016 4.17799825384699 2.539257231922168E-003
-3.156964691138239E-018 4.841891455298670E-016 5.31449954832613
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.14030830040536 2.613424688557666E-002 5.30130265171543
2.08727994992904 2.12572265863282 1.33990031368684
8.631117631930895E-003 4.11011243044981 2.64397171380752
2.09109028039201 2.13464323365643 3.96406458270416
1.24382779176324 1.33105237541545 5.21188730855227
3.39696240191947 0.810256798511847 1.35147968800570
0.826768250656990 3.41709148136865 1.28063957627142
2.87381998177449 2.90421530563687 7.029627446440134E-003
1.27839828630089 1.31308825211261 2.67163597080403
3.39834528078199 0.898656761349203 3.98128081326127
0.839578912847600 3.40460737360557 3.98933144043790
2.85848454883559 2.96156554681549 2.65179700053800
==================================================
Total energy (eV)
--------------------------------------------------
-92.1798358475953
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.502346920736739 0.935125671729114 -0.581077260318043
-0.738007599075948 -1.31014219367205 -1.20780448724528
2.004905816480631E-002 2.08549363070504 0.681826010702969
-0.330463092793704 -1.06864711530525 0.694410604816834
0.386495952017498 -0.456728614502125 2.56679580762143
-1.07615766476445 0.981892012957519 -0.530304621559895
0.260508130916165 -0.918775327461177 0.833804743989307
1.10703090973159 1.01970500486790 -0.173526946920529
8.094137352941479E-002 -3.650204323841839E-002 -1.19436796725606
-0.332190505170275 -1.21087304468017 -0.464717001862804
-0.790707724564324 -6.912171372093535E-002 -0.542107229995142
0.908472105254840 3.321453249301031E-002 -7.722425516167883E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
58.3512641493168 45.8166223613978 87.9668719826167
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.18069963166580 -6.49755875325955 0.446420759451717
**************************************************
Configuration num. 36
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17662976534207 1.834361974870035E-002 -1.365533798491734E-003
2.663090542393323E-015 4.17838528203161 2.782775655999072E-003
-5.559891857163172E-018 5.927774768442276E-016 5.31149137690711
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.13659044235409 2.839931807140936E-002 5.29490368471913
2.08546164873985 2.12932668143278 1.33325372873598
1.916477370359717E-003 4.10947978502786 2.64042239578436
2.09606142928234 2.13888397578105 3.96170742369320
1.23454338402111 1.31927895256412 5.21228299480138
3.39080484675999 0.811023485344387 1.35740873309671
0.832438676972054 3.41136311065112 1.27530221464372
2.88178192511705 2.91362726085182 3.895828319498318E-003
1.27562886934612 1.31318157170329 2.66818401134394
3.40166233896228 0.909098353970292 3.96584848861056
0.833038678991223 3.41224134670437 3.99151638119422
2.85331673750481 2.97925106088726 2.65090377808467
==================================================
Total energy (eV)
--------------------------------------------------
-92.1819795219917
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.588675169860529 1.04187756169923 -0.459400539919647
-0.791509274981837 -1.37644689545716 -0.933224969953368
0.264218234788194 2.10003623364961 0.665879354350781
-0.625110760480572 -1.19100241487869 0.600059912459396
0.843907373061398 4.401291766247310E-002 2.34771735940324
-0.970236357918828 1.00438762380629 -0.856523208222495
-3.936880698305290E-002 -0.692201735400326 0.902154955122420
0.782150714905693 0.711274550999616 -0.148962396588038
0.218323035059942 0.130179334286499 -1.15607122816569
-0.444623643972881 -1.18947537073290 -0.150653628111949
-0.613157182093694 -0.335854462181767 -0.667664103915704
0.786565749741843 -0.263300470895174 -0.138850423985747
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
50.9605480650194 37.1787577767363 88.7606200818709
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.76746028322656 -6.56309851744071 1.67419141510791
**************************************************
Configuration num. 37
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17747839827734 2.100377141923851E-002 -1.893868313966504E-003
4.116554474888609E-015 4.17872060716176 3.699509444453960E-003
-6.157660317465333E-018 6.387280167866687E-016 5.30844504321677
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.13229561925399 2.618304978952530E-002 5.28278013091022
2.08500066075428 2.13711962348972 1.32389019532567
4.17169222102905 4.13406787401139 2.63660375234303
2.10277737050188 2.14170515545131 3.95814593088139
1.22902161140377 1.30660820533586 5.22581680351318
3.37708413403422 0.814218735413917 1.35741023976815
0.831637862047381 3.40372338666999 1.27198108877117
2.88624336416701 2.92544370733262 5.855222380843332E-003
1.27565978219527 1.31644516508581 2.66282217084677
3.40238610712670 0.916412276202411 3.95075683563043
0.827099174901253 3.41686299329795 3.99035314113852
2.85118302090417 3.00096560919632 2.64419848163312
==================================================
Total energy (eV)
--------------------------------------------------
-92.2012513219570
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.689145242231186 1.24472378191839 -2.073293372002053E-002
-0.902090864055568 -1.54094611577704 -0.543502290961892
0.506222653846252 2.13316203766371 0.376639307558081
-0.931800956782061 -1.26413330326857 0.520291824720469
1.20839490900572 0.531839827804772 1.77261578898692
-0.679403280464183 0.951750192367560 -1.06367030626598
-0.286731714727563 -0.424190740107557 0.921552837908993
0.515353614699427 0.416887163591015 -0.405202106835681
0.269916849978333 0.224470670422963 -1.00217375836066
-0.476923641736747 -1.09791863975883 0.140185254564105
-0.468588915454176 -0.524815302887973 -0.714966935180107
0.558248847070460 -0.668539787330872 2.145813704301429E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
43.4005385431706 28.1984588257160 89.7947781870790
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.2596557785366 -6.77822788868286 2.40775372740185
**************************************************
Configuration num. 38
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17851275275342 2.346235144175765E-002 -2.191370332138382E-003
2.663336923602855E-015 4.17923588897456 4.736696545411415E-003
-3.751320063037072E-018 9.112199360169005E-016 5.30558416579773
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.12901954525448 2.552219707835745E-002 5.27180990334158
2.07992139781638 2.14035653369267 1.31621285495177
4.16714059159768 4.14540200072878 2.64048986664963
2.10426323901543 2.14341511638440 3.95133636401920
1.22160375534878 1.30020727860526 5.24160958421672
3.36848453268344 0.816033723341635 1.35873856787156
0.832813277281478 3.40201069270741 1.27395855010355
2.89484562418880 2.93930240222108 5.010734413453314E-003
1.27476692478411 1.32188603291058 2.65725348341684
3.40356786723488 0.919765045725810 3.93950960126942
0.828305140129380 3.41922600224991 3.98678599219556
2.85490214447167 3.01138469045422 2.63471092983494
==================================================
Total energy (eV)
--------------------------------------------------
-92.2227452349707
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.814692124705268 1.29457476784007 0.494094575548621
-0.798193569309401 -1.46794594988925 -0.332118864800365
0.663921663390153 1.96659926399151 -8.669161465412141E-002
-0.974863116858152 -1.16544492472360 0.551764860681598
1.51611644256166 0.874389121265059 1.19082701132170
-0.548478309070638 0.977945315995368 -1.23859224300492
-0.439874427450754 -0.246716661260557 0.845133409582072
0.118258441257146 -2.843108892015982E-002 -0.583326187598118
0.260760833257538 0.200438840512825 -0.795334200458567
-0.541425684340506 -0.976524166472518 0.372600003019650
-0.444764028966005 -0.530600649657947 -0.664993247917863
0.374334247106555 -0.915696907444639 0.248241869332169
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
35.1413294217360 23.0895766237879 90.7938916019278
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.4179428955173 -6.81653471455544 3.20221168208896
**************************************************
Configuration num. 39
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17927408690982 2.604047792258442E-002 -2.400784243946004E-003
2.663662165242533E-015 4.17974913916609 5.560532066796827E-003
-4.950666964150959E-018 9.456015125217358E-016 5.30294756232215
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.13043085005244 4.20444414031955 5.27127255741182
2.07755260778111 2.14460549937007 1.31079422161218
4.15768137875975 4.16152486032724 2.64576932611920
2.10753986663137 2.14332179079855 3.94984147017179
1.21369086419522 1.29899703419306 5.26186748232267
3.35678901084403 0.814594287048497 1.36504955820844
0.836571256611459 3.39666449995263 1.27733744029333
2.90374699522741 2.94997136440204 5.30428614688424
1.27489502989399 1.33251279152271 2.65263885681364
3.39695678257757 0.924459077468892 3.92903907632253
0.820353209821381 3.42680658909406 3.98487570594784
2.85865797007886 3.01560361488677 2.63187883259087
==================================================
Total energy (eV)
--------------------------------------------------
-92.2229105916194
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.833398120006241 1.37664896757788 0.885314223120308
-0.724579389750284 -1.37466187092346 -5.326949083103832E-002
0.887033022948926 1.67089330209265 -0.450634005596874
-1.11019548575046 -0.981471307382973 0.427882080801629
1.70015805522673 1.06747715018336 0.606612000933028
-0.393654104501930 1.01325250361492 -1.52906587038051
-0.695028462815201 9.203446135950026E-002 0.792698693988927
-0.235120727813753 -0.375542939966926 -0.575681782178964
0.122547669782382 5.421365441475609E-002 -0.547222232237436
-0.463990873234035 -0.925155050618763 0.726278007330937
-0.193633121975810 -0.649272882254457 -0.626850879155072
0.275333522644496 -0.984205137270399 0.342689416751700
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
29.7241422379052 23.9862227513540 94.2830609225425
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.9601752905108 -6.68478115300878 4.09041161973100
**************************************************
Configuration num. 40
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.930419354060237E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18385933413630 4.810759970218179E-002 -4.220514880666494E-003
2.180169498377009E-015 4.18375019170317 7.598401020049210E-003
-1.092213411588797E-017 1.334616254383358E-015 5.28200355113986
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.117506171200037E-002 4.18123327146197 2.238376853200108E-002
2.06682717946289 2.14224630402374 1.31387770776681
4.16348609029235 0.108866994245543 2.68087971720766
2.10991003891803 2.18109520364409 3.97625780220195
1.32758809789146 1.28675831847994 5.25019116704518
3.34948019537173 0.856132891399527 1.23205004354494
0.754265094485244 3.35939846910247 1.40006069026224
2.89792109703800 2.92776800258037 5.24493773322120
1.31619721856764 1.35448521751770 2.69667701555794
3.34293811433386 0.866144443114404 3.93371950236316
0.848358930832484 3.44367058563818 3.98947431860798
2.90505464481558 2.96353610684724 2.64343160864715
==================================================
Total energy (eV)
--------------------------------------------------
-92.1255206021842
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-8.193443214195295E-002 0.382402798063360 -0.482435648557575
0.374512856038841 -0.266721150209350 0.437217675343709
0.284279774196973 -0.343556114734738 -1.27226078712358
-0.373162133114492 -0.853579208388291 -0.988961319485467
-1.18823297396521 0.198893034275868 1.10987705450810
0.333909480164192 0.366922119491912 2.15158254768907
0.752978197784454 0.481531657009989 -1.43546371720459
0.793594247812246 1.16118753743368 1.40719128894889
-1.24134004980763 -1.07165517646377 -1.49139186630437
0.629751896342319 3.456349764133769E-002 0.833662619429156
-0.552273662577358 -0.390608105846060 -2.760422230575756E-004
0.264385996925487 0.294049448487671 -0.269955401787093
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
59.4030665503266 54.1574971549267 137.043453609239
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-38.3614697439618 17.1830248458488 -2.69948258366633
**************************************************
Configuration num. 41
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.897201488358092E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18500943092575 6.697732866549208E-002 -1.186564239503909E-002
2.908497678764345E-015 4.18313701499519 1.817569917465461E-002
-2.525489249926716E-017 7.678140122849415E-016 5.27292867172454
==================================================
Atomic positions (ang.)
--------------------------------------------------
5.245230232139291E-002 3.866352441873412E-003 3.313587423253615E-002
2.12791734442029 2.16062850538361 1.30029601704178
4.13212427530256 7.266686870909189E-002 2.63331633914825
2.10335497316399 2.12085234352647 3.92992560071890
1.34609600295294 1.28998497736960 5.25459158296696
3.42722116357489 0.959884753240869 1.32280589779956
0.834542604545617 3.34219732047140 1.33151383249777
2.92571890285421 2.95979467121277 5.26666064126439
1.35741369172726 1.21124574271313 2.62429111623316
3.36471081180891 0.830393006290772 3.96691001948752
0.824593033882227 3.37411304465725 3.92473475914863
2.89802595811773 2.98357275759401 2.65544217678510
==================================================
Total energy (eV)
--------------------------------------------------
-92.2605863698082
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.118726302714482 8.989743770184533E-002 -1.36103580260421
-0.499667077497443 -0.837484443744427 0.405566420657503
1.45334127134867 -0.101133854213531 0.189532291167170
-0.228384198106058 -0.228127284017964 0.355292734864121
-0.729976676223066 -0.285028730883947 0.397836638484602
0.650290079892023 -1.47907942368533 -0.267020789648137
-0.968010316503958 0.820666130353347 8.220169785001227E-002
0.135755444017165 0.380391804888316 0.112260540472274
-0.221050870988952 1.30162147325622 -0.174150613471763
0.521078167185293 0.896453691326144 4.894805680866252E-002
-0.156903323124271 -0.267782014448631 0.998750918199658
0.157756848513600 -0.286062669784609 -0.785907728817339
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
44.2580924462667 6.53647805728746 137.954493726170
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-55.8569956514742 -20.2860966069129 5.38717970271402
**************************************************
Configuration num. 42
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.897201488358092E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18309998784765 8.966238373864788E-002 -2.182743629673017E-002
4.119026784773602E-015 4.17957192203376 2.356894360117429E-002
-3.008754295407644E-017 3.950304879071654E-016 5.28204641493962
==================================================
Atomic positions (ang.)
--------------------------------------------------
6.180656929274390E-002 3.614441668861820E-002 3.669288278770359E-002
2.09299211520079 2.20260014086034 1.30365827859179
2.779825529613440E-002 4.13107155439509 2.71572052861042
2.14134791426355 2.01006747151670 3.88808943226966
1.27877818206302 1.24850615077310 5.26647256789799
3.43483462491493 0.922452000530786 1.34688511858776
0.793475805039255 3.41011991095014 1.35261245015445
2.93207638921866 2.92966522851974 5.25459363791215
1.32478907066691 1.24422232269818 2.57286073568215
3.48390579905357 0.883611337584801 3.93774838589519
0.795240100622685 3.31852141022876 4.00163657853534
2.81429675330692 3.02225434401088 2.67175634433724
==================================================
Total energy (eV)
--------------------------------------------------
-91.9038082023480
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.997009870279971 -0.760640080583819 -0.451723606279277
0.397020775994177 -1.21104780195599 -0.727378170514162
-0.243762722003513 0.264185938678065 -1.30012843910444
-0.676237222664448 1.43292569082186 2.06465045562161
1.79478611645213 1.21346640831938 -0.118114385666328
-0.815701654282166 1.825720912382651E-002 -0.423713619970093
0.926339502568953 -1.89331657321348 7.645635364002647E-002
-0.689486840299746 0.187807369124438 0.370497667183563
0.331535926873228 0.510749147033350 1.10744063971933
-1.74946541476126 0.905264537481802 0.354374449884327
0.551328235359577 -0.301166233770396 -0.170562124496448
1.17078996165729 -0.359481975524796 -0.777679067975744
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
89.0777568095046 42.3585223173396 133.873065437075
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-81.9936543598739 -23.2567756689907 16.8148036102345
**************************************************
Configuration num. 43
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.897201488358092E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17679134663755 0.105817173464699 -2.444514839646822E-002
9.196581418112669E-015 4.17266918926768 1.177865856894393E-002
-5.906045071803316E-017 -1.198736737656584E-017 5.30183049308363
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.637454566716428E-002 6.494016351265381E-003 3.475842717225603E-002
2.15258365122602 2.08455842377492 1.35198674025089
1.861696144958678E-002 4.07675707948017 2.68160050388142
2.09506549172176 2.06240563771323 3.97033995795606
1.37687512760682 1.25374964827822 -4.325357993657530E-003
3.34933142481109 0.904856496642762 1.36805545759448
0.820847531014105 3.33062881556043 1.40001884911333
2.89160644612994 2.94367500919486 5.28175323338746
1.31129022694262 1.25755036779623 2.69797991590499
3.41751118809800 0.970880267513574 4.01869792988611
0.763824464977236 3.27999085049677 3.98724731312911
2.80800521485636 2.98497687461909 2.67233362379806
==================================================
Total energy (eV)
--------------------------------------------------
-91.9942008203825
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.134111128124776 -0.644076799561237 -0.481583111614113
-1.36454150631277 1.00504662709414 -0.631014298200023
-0.808056434792031 1.31263079335484 1.20945862662315
4.241567203787217E-002 1.32153688000757 0.763023588117866
-1.73373295987409 -0.941485785754289 1.23884443391620
2.24029728646763 -1.55594591138224 -0.327278657746936
-0.642835493413540 0.126524055088278 -1.68508639430002
0.238331684064736 0.941722579458994 1.13083644024291
-0.525951408487620 -0.781854383365921 -1.07903409096541
1.10138098328155 -2.00175278749294 -0.966517157365502
-2.162119223340443E-002 0.759652505438665 0.985880508539888
1.60707199322704 0.463487061315769 -0.156377650274329
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
87.1557041018467 30.0953151037933 112.155023755865
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-94.2387067023298 -3.92968107348296 16.4295229906856
**************************************************
Configuration num. 44
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.897201488358092E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17704391461350 0.106347906173835 -1.781158815876284E-002
7.497516019473339E-015 4.16917235603530 -4.796982960867545E-003
-1.341225124305863E-016 1.137861833507247E-016 5.32733362337402
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.322285532557656E-002 4.14123361422661 4.357344721961139E-002
2.11461923990178 2.07163093759263 1.37953320036067
4.12616378085347 4.23273774591376 2.69580948879070
2.07787675254721 2.09159347622951 4.02856781731256
1.30969825831813 1.25984483626551 0.101788802722209
3.39225773924268 0.861007743727609 1.39586235197009
0.813800516144154 3.34056132636678 1.36005505938695
2.83078789046171 3.04800683659293 3.972074934120608E-002
1.27482603208858 1.26176945151480 2.72266707094504
3.40920510092241 0.895687555461831 4.02311065088971
0.755337154661340 3.28595219493993 4.08179065942405
2.88341156017009 2.95259975146521 2.70562929175334
==================================================
Total energy (eV)
--------------------------------------------------
-92.2767492206403
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.395930293478839 -0.299204595859610 0.665295129725070
-0.411378377663979 1.26702419834352 -3.093469479105632E-003
1.45709615017221 -0.857213393696330 4.710785598519322E-002
8.919895206784406E-002 0.675575103610876 0.919177217676567
-7.728256632886810E-002 -0.249899388104030 -1.37366898538741
-0.545635119822612 0.958073385210267 -0.767409054688929
-0.313847658858024 -0.278598390040433 1.07970499648423
0.313547002042763 -1.71299153594395 -4.123367783879189E-002
0.413114748092595 -8.868638250489763E-002 4.764003994318973E-002
-0.622728461436788 0.475965156272546 0.636771029976827
0.384991411741665 0.381096385364283 -1.23860716234954
-0.296021123752003 -0.266019323179459 3.087803745781570E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
52.4657053231936 16.1272405489092 68.4443543764911
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-95.1510270930867 9.47443476737203 16.7215589709888
**************************************************
Configuration num. 45
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.897201488358092E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17515638268902 0.100556057722209 -8.788890585282918E-003
5.319386792090442E-015 4.16692467502509 -1.871817370105126E-002
-1.486453175132410E-016 1.324994956466889E-015 5.35613101779784
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.17383285348531 4.22069791930314 7.571382773215210E-002
2.09855635587027 2.21151641538403 1.40792482614069
4.978026773504266E-002 3.153132896151956E-002 2.74556812775880
2.03241148078738 2.05215001616938 4.07639746849776
1.24647869741355 1.29265066959795 8.738262481756878E-002
3.32751086700903 0.885430506937794 1.39133783173499
0.790678815284643 3.36148331583197 1.41778696905343
2.84174307413975 2.96152539707515 8.825372595552390E-002
1.28420222461497 1.26101562625084 2.72515925141208
3.34822925021666 0.855097320202607 4.13737394326726
0.873927417152308 3.36218858622157 4.03166838106219
2.90103610947044 2.97196092457394 2.77881271454348
==================================================
Total energy (eV)
--------------------------------------------------
-92.1885748117120
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.565219798622965 0.666775083497066 -1.00870523149140
0.254658016441666 -1.68639052171172 0.379818738317054
-1.66599420481479 -0.276707286540512 0.885709521200001
1.24904715962657 0.805902491158023 0.574842346093810
-3.082444798482080E-002 2.118142921822447E-002 -0.103270393756729
0.695094575031990 -0.188150547590771 0.777364560988094
0.128911270646485 -0.186562698012464 -0.294792914494976
1.07085970096650 0.291300732074089 -0.809610272880304
7.731267713104192E-002 0.707231810630682 0.132878747385696
0.401626411830143 0.142653568004985 -1.05998254503707
-1.44939431785331 0.413376948769077 1.17235108031669
-0.163043246433702 -0.706166825826371 -0.648307907097384
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
21.8755444274825 22.9208274804972 27.1513083339088
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-78.6823704204439 5.95115183872916 0.990465947306562
**************************************************
Configuration num. 46
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.816642989417493E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17589895429038 9.583185522070427E-002 -1.101587352817624E-002
4.847475229740557E-015 4.17604370862797 -3.004477674583286E-002
-1.848727280626152E-016 1.841031109547227E-015 5.38721020568976
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.11915442525748 4.19734000718466 8.672603071445092E-002
2.08137393434554 2.17906243946638 1.41926030259863
2.311362566630597E-002 4.417940544726209E-002 2.83561773520856
2.09272548917992 2.05065323251771 4.14856034908790
1.18343082808388 1.26999440246594 6.998958621357824E-002
3.34304837662847 0.910759114923332 1.40916833674231
0.718380883237762 3.31094569927326 1.44905338864182
2.92135082659329 2.92397435301865 6.277118821238301E-002
1.25554119941694 1.29831198367656 2.70077445835414
3.29412631929584 0.815304035882569 4.18084679338992
0.795046028377713 3.37540368778397 4.14508810190440
2.87578153720089 2.94493021537748 2.72704312723171
==================================================
Total energy (eV)
--------------------------------------------------
-92.0438230755290
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.667868051211663 0.855171673037264 0.421212423163757
-0.555699121378961 -1.19814099860664 -0.224169561472487
-0.647003606989741 -0.821567573506235 -1.20546681701216
-1.14910662426158 0.994205743774911 -1.13853431224220
1.49984283704251 0.917182646301508 0.124116663934782
-7.929851843922907E-002 -0.810396012485185 0.691651801265155
0.975334420558924 0.681750243815565 -0.398347033999147
-1.40773328782367 -0.412629555714561 -2.385887059552698E-003
-3.850482015033223E-002 -0.373794171838197 2.06110548745560
0.322475956918648 0.384661268323107 -1.28362732043292
0.376816877220751 -0.413080633347304 -0.617415917190174
4.442086706665575E-002 0.206021244417244 1.57251933205323
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
5.66622821914640 9.41497903024721 -33.9169960547674
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-75.9717187241069 22.3127580796064 6.66666138565573
**************************************************
Configuration num. 47
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.816642989417493E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17329586358953 7.983858056952146E-002 -1.791172120830565E-002
1.262730081083615E-014 4.18884798402106 -2.954308994342699E-002
-7.189501247192054E-017 1.745223798416061E-015 5.41807054272220
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.11801914222064 4.15946660276685 0.133145911439612
1.95549790348932 2.08328958558767 1.41567056788793
4.11603013633080 4.21982592295070 2.82716021863795
2.03654532615098 2.10692235752269 4.10379549523290
1.14322120628534 1.30011410328119 0.111252108307237
3.30413416413349 0.809292313767146 1.49294045729751
0.803901687715092 3.33962681778363 1.46031195788974
2.82682751177891 2.90081492785164 7.416320478798590E-002
1.14528654207051 1.34794462211315 2.83555242266344
3.26252027182513 0.813325093653563 4.10645394206496
0.744472254739239 3.29705913167083 4.16099078439345
2.81757835641904 2.94237704640413 2.76597103082064
==================================================
Total energy (eV)
--------------------------------------------------
-92.1249048517911
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.614530902799992 1.10243465280864 -1.22873525607504
1.65172284198428 -0.570050555721687 0.782939247397648
-0.320595252151119 0.102099257484808 -0.825473523144719
0.258777893444747 -0.410177071560962 0.839937735022428
0.482661494900661 -0.867636600558523 -0.437728743189036
-0.470174710341082 7.209248694478472E-002 -0.821090089021412
-1.31288638218975 1.18061634296408 0.124090383476489
0.239892189941035 -5.240585039514114E-002 8.043652269690836E-002
0.231218752011863 -1.50700353753894 -0.804052895654884
7.448095950327031E-002 -3.196867366318086E-002 1.75051536587271
-0.472980055263179 1.48403306420390 0.408788047225530
0.260948858331974 -0.490407995785489 0.127841927133392
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-20.4745389585793 -10.6010572489791 -69.2393405889744
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-72.1663812969515 21.6481149830040 15.9433425335399
**************************************************
Configuration num. 48
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.816642989417493E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17109829732717 4.839925159855336E-002 -2.755103921795369E-002
1.998240502828396E-014 4.20581352784034 -3.128471430278106E-002
-8.512970079481740E-017 3.004415157366466E-016 5.43744663832463
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.07325197169899 5.146758933144576E-002 0.148297558896033
1.98545367878015 1.98896172580297 1.47076345090778
4.10298253444733 4.16461040441569 2.81651463100844
2.05409203270160 2.13263078746770 4.19291513094178
1.21735377832502 1.26308162496591 0.135435255874684
3.23296372960197 0.714935878086669 1.52223553940506
0.777995954087892 3.41323847501599 1.46817457156669
2.87373168530946 2.92079497373162 0.121297461441754
1.16357380812150 1.25618662907234 2.81599244223619
3.32713830080614 0.878218317234978 4.22651175608645
0.684618710669119 3.33970441116783 4.26119080749064
2.83853523263291 2.92928910587676 2.80759744893122
==================================================
Total energy (eV)
--------------------------------------------------
-92.0991604378305
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.538600182349926 -0.942859153057087 -0.100627674932079
0.598016500872532 1.92788566277218 0.199987675510484
0.239311788624773 0.376343246647637 0.393076944257318
-0.450202054509803 -0.128744013067357 0.282947381612909
-0.273382342296433 -3.072625836210274E-002 -0.424258269700040
-9.081325431846367E-002 1.72187492593792 -0.471258349022338
0.110930379909529 -1.02906642165302 0.394306469757950
-1.12151050609623 -0.838433956773306 -3.742604477750600E-002
0.659508137483854 0.584943564696306 1.08089301383278
-0.559090905978350 -0.608919289367326 -0.583844259778568
1.16462004315340 6.168055118007232E-002 -1.33122703939058
-0.808031231734528 -1.08832375659233 0.601467183784851
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.1697099946158 -55.8290887023182 -108.424795980057
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-39.7216001068863 24.1056476734850 16.8091149540727
**************************************************
Configuration num. 49
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.816642989417493E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18480784675331 -8.464665816265406E-003 -3.656103407149488E-002
2.144875428694954E-014 4.22200953151727 -3.107454503090604E-002
-1.933833464633052E-016 1.570553692602775E-015 5.43521561395728
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.11093976397386 -8.580569523870450E-004 0.119696696441455
2.07541419234809 2.13482916260470 1.51537535990737
4.09227844099109 1.999473948393508E-002 2.88980601471767
1.95625091613361 2.12444133031386 4.18414698405881
1.20682796557644 1.24441256609820 0.166691295563982
3.35493335627152 0.783201072730340 1.51513802423253
0.709284715614560 3.38872892780167 1.50613611930902
2.85229277102743 2.90446893059210 0.149805816851397
1.20149329284218 1.26971229818344 2.88330861101193
3.27966289083859 0.782999993984146 4.19117351791350
0.720690187761858 3.38333729038329 4.18396313835075
2.81553256608131 2.93623292142401 2.86926255681483
==================================================
Total energy (eV)
--------------------------------------------------
-92.2535268486636
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.304598437347766 -0.439569903331014 1.03983398919808
-1.22375275366605 -0.703083765218169 -0.576005330873450
0.701992696887496 -0.800297352994158 -1.63368339891313
0.622319569051561 -0.497300806331096 1.39798448486386
0.647535029793321 0.962635117109816 -0.527933255606023
-1.60791692608138 1.27269385147722 -0.235965851544187
0.811298569976610 -0.465325275795467 5.592653455550507E-002
-0.557806813847965 -0.104432187089367 -0.838208855630076
0.411832330348288 0.402779660474049 -0.270058570111357
-0.123031370054517 0.583461468051615 0.871364109191100
2.186728545702632E-002 0.137982282979843 0.877197688639118
-3.218698850528807E-003 -0.331865950403577 -0.159322968092333
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-39.5698599829182 -79.4580292852498 -124.033223749437
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.23819921612755 22.8418114954548 22.1955677711822
**************************************************
Configuration num. 50
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.816642989417493E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18626849552057 -4.371656417872576E-002 -3.799787716048805E-002
2.306940510742041E-014 4.21549104102774 -2.369363367314998E-002
-1.831253132455004E-016 1.124751594488558E-015 5.42414153622535
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.13086149875482 4.15776721303704 0.128191292118513
2.05698228522281 2.19314656390430 1.47811367375779
4.15343932431830 0.112755695957497 2.82427301892080
1.89675879421717 2.12715963389206 4.25319199563028
1.22646689555369 1.29173285569099 0.268303341319291
3.32543623190526 0.886910921861810 1.47300392169996
0.725961591425493 3.45361526111296 1.56260309258394
2.85633361075178 2.91885237855930 6.606271605840353E-002
1.18443044583416 1.32613625506831 2.94439706079003
3.30642980715393 0.801221587312105 4.18983112214100
0.741401016169380 3.43775788138784 4.29333631889173
2.84193488619022 2.97000390013895 2.83359098684477
==================================================
Total energy (eV)
--------------------------------------------------
-91.8521022321743
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.18376679163084 1.49848527516941 -0.272478978955122
0.627215489929277 -0.234859419796311 1.54054867525070
-2.05104451100665 -1.46233210522599 1.26571270432594
2.44406813572670 0.297440473613605 -0.499130047955782
-0.233240971549423 0.467849923883863 -1.62365713789662
2.235992818946813E-002 -0.754388857979600 0.283706906666732
0.491839908247333 -0.421225624762853 -0.870510980139894
-0.536442513614617 0.172747139488118 1.57813130700872
0.746987658344124 0.620714605142475 -1.17382510402228
-0.139459777640800 0.514095676784432 0.816515709501871
0.441601551316589 -0.302443739119979 -1.04982059597284
-0.614804296313952 -0.425371149534649 5.122672182671630E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.6441451822442 -53.6056261413945 -95.4633803484545
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
40.7424726587171 25.6206724087261 24.3234724844684
**************************************************
Configuration num. 51
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.762420609637910E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18618693612829 -6.833451065390479E-002 -2.703832296201695E-002
1.787183299545955E-014 4.20196278953501 -2.309888743414890E-002
-3.788154181461289E-016 4.023663225191561E-015 5.40712800423942
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.217137345347000E-002 5.756455752828853E-002 0.296041659141726
2.02328812794972 2.10244342183191 1.51519330984023
4.05357847885251 -4.358066880478986E-002 2.94935826368839
2.04167965805520 2.11284590580822 4.22574055284833
1.25712789034331 1.29961328304779 0.120658190627873
3.29493075045057 0.751941724947099 1.59762179508896
0.738764537990853 3.37663938522664 1.58589903746998
2.77453720499640 3.02655465659025 0.180926250048905
1.19023829517429 1.23671912670677 2.91017958168094
3.26593643323147 0.870551834982795 4.22922572262604
0.726416498905567 3.43478048716191 4.22879834619307
2.82770856169028 2.87098803165308 2.93917487450055
==================================================
Total energy (eV)
--------------------------------------------------
-91.9308814690862
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.35218406745225 -0.340531100900788 -1.89125336849549
-9.204512516359273E-002 -7.155314941230269E-002 1.05449212760351
0.689265839906829 0.462911041980426 0.218440445967480
-0.680627676659794 -9.952942222910412E-002 -8.557530644329395E-002
-0.802820598052937 -0.115592523590377 2.23085773063018
2.508277727577291E-002 1.03436982588974 -1.19221882957621
-0.235060375579485 0.114579376183490 -0.476127583864293
0.472005261355606 -1.39013668063418 0.413860308218593
0.628652151242702 1.32099053042771 -0.731523581071473
1.39311939942393 -1.33094820221022 1.04028882640949
-0.188250956750730 -0.420989089903585 1.18761307635798
0.150941449347526 0.831968498608429 -1.77039659564814
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.8551694553940 -56.3632294401224 -65.5404367359963
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
51.1757146946006 -5.72704596909051 14.2553902983598
**************************************************
Configuration num. 52
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.762420609637910E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17889020131940 -8.808390546081296E-002 -6.645471276799163E-003
2.516236147976358E-014 4.19712270519321 -3.013478341368839E-002
-2.907799510927598E-016 4.819566100294125E-015 5.41174754762921
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.07699062090818 4.137378718379306E-003 0.258971532426660
2.02947113867596 1.95315687586398 1.56347870614967
4.15556325081478 4.08445669494563 2.95665955479275
2.00773403199379 2.10156126039693 4.24020639211028
1.16400732326543 1.23616542196490 0.281020435744719
3.26634905387970 0.719305095372915 1.56116578507775
0.784963496079112 3.37992233088244 1.53488395110501
2.82216285570401 2.83771479235293 0.204579195048128
1.22168837689198 1.27221236957355 2.89594542387385
3.41739508387947 0.793539179410543 4.36637603129931
0.771159916170938 3.42928088424420 4.26650420175372
2.77360724973930 2.95056565372884 2.88405344629511
==================================================
Total energy (eV)
--------------------------------------------------
-91.6917339116435
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.01734394635874 -3.09704057649850 0.786287986168120
0.322092110559475 2.65721131291864 -0.972132256407737
-0.380452309595877 -0.152602354863723 -1.77661724255786
0.274976331607810 0.473115432707003 1.43160532322317
1.45247497020929 1.10915336784101 -1.47068723262003
0.194190025645862 0.649390950041725 1.57718480992207
-1.27728581080506 0.309358517416392 0.860509173318416
0.147180597212037 0.120857463479053 -0.267457028829383
-0.215278145870189 -0.330509131975936 1.42716167739024
-2.52370280765543 0.903379053437072 -2.83458024359146
0.190993516493612 -1.29990087234625 0.387971080394916
0.805353082549087 -1.35251680745313 0.846120417572050
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.1074878906446 -17.7536735641554 -42.9149935389524
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
55.0515893721937 5.65845672821926 12.2948925299405
**************************************************
Configuration num. 53
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.762420609637910E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17549743599056 -8.055970805194701E-002 8.902541473523408E-003
1.637837655395942E-014 4.19020049089095 -3.831067398225046E-002
-3.306930194331220E-016 5.215240815646645E-015 5.42317504053654
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.08323432970330 4.07857891234500 0.204023555294259
2.07900878057733 2.02983847533817 1.51099187379094
3.166877242155013E-002 4.14187025992262 2.88153385385182
1.97550999950401 2.12000231323148 4.29182252297686
1.17908405802283 1.28698744693459 0.310290250222425
3.33103786854408 0.788937289319301 1.69533700645434
0.669460955017168 3.32873774133061 1.62095651084870
2.86699042985174 2.80509261025859 0.191332860686227
1.19948128533485 1.29259857583344 3.05127376802427
3.31774236858267 0.770410473276354 4.23544642817979
0.765516443595143 3.29456712420219 4.34012737920762
2.85505867255334 2.89951505723191 2.91238366790219
==================================================
Total energy (eV)
--------------------------------------------------
-91.3810417020795
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-6.886846965082438E-002 1.63528685283725 0.110830573040365
0.101946431471151 2.016398206318756E-002 4.00756158717850
-2.32379697025603 2.19070099890115 2.76683697436089
1.77491941651979 -1.72750335942273 -0.964004420587263
0.148390257739386 -1.09283029480941 -1.36092563067193
-0.325211168197212 -0.660902928385782 -2.54517709472173
2.31605074436982 -0.644786956993285 -2.46334523316653
-0.146459641091072 0.987966990613865 0.507675244077542
0.191456964732361 -0.983134206428976 -2.33082655566030
0.351189883196059 -1.11359188068737 2.38125511620341
-0.955673577258923 2.02801890582910 -0.318174860395843
-1.05273044701023 -0.639862773588449 0.200217813722361
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
20.1488090550437 -7.66049984205847 -57.5110685289823
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
53.0438027864373 49.2435121455920 -13.6376244908482
**************************************************
Configuration num. 54
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.762420609637910E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.19296706229975 -6.302423195526606E-002 1.541921323179821E-002
1.511382785244955E-014 4.17553921868926 -3.796442934646588E-002
-3.564981525483569E-016 4.452726134085759E-015 5.44251484704356
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.04340620361823 4.03789298123531 0.250952957932063
2.12851990061885 2.11249701546945 1.67373691468591
4.16190848539819 1.346545774152573E-002 3.05791157158473
2.04032304203446 2.07852581179987 4.31825386443074
1.24810829010042 1.21850896251200 0.173873195007475
3.39504520107188 0.805271248904328 1.58282674850252
0.750599399634815 3.35481620918001 1.52955451794096
2.79797904337084 2.85958933950366 0.223732532991171
1.24521634152799 1.24326435857527 2.87015678813182
3.21197936894230 0.719373759643092 4.33929070088099
0.753788370694869 3.40695188778854 4.26898639979115
2.90241849127751 2.84823862494561 2.99036949502515
==================================================
Total energy (eV)
--------------------------------------------------
-91.5515247713338
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.44889175539796 1.90118266194128 -0.499804622774065
-2.22371481949110 -1.53085929064022 -3.22056778885269
2.548647484236019E-002 -0.509083454482247 -2.43398834977068
-1.50048432313201 -1.28337481693222 0.710244896999172
-0.497395099036528 0.737300561160529 0.661378039675252
-1.24267814764869 1.001181655549583E-002 1.20360899977900
0.115071500002765 -0.419602859983781 1.39822223496752
1.05064161987907 0.469073627019022 0.427272222891099
0.337033377834354 0.945156667899527 1.89677588311981
1.57554431228500 0.302914742264558 -0.385092821328033
7.410423689882589E-002 -1.06180210400930 0.404795713654331
-0.166309067294011 0.440530964563178 -0.159559725807099
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.9993595015011 -0.460658460049198 -97.1640118308389
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
68.8610573501794 30.8446100347774 -7.32126054245860
**************************************************
Configuration num. 55
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.762420609637910E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20458694783280 -4.006903643101265E-002 1.728165106532608E-002
1.940949286709712E-014 4.15722136666453 -4.366529280602784E-002
-2.303969462034830E-016 7.745345555685051E-015 5.44936127806065
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.13160719020584 1.008661746143382E-002 0.299949800139212
2.09280201645667 2.15616099319180 1.64500978889638
4.14169249894092 9.502276908221539E-002 3.04052119139191
1.93748988264142 2.02336372843662 4.36729870152964
1.15630209924898 1.25968142992437 0.180021347328617
3.28162371810777 0.792269401743808 1.63954976537060
0.778469332308941 3.36027193230561 1.64818278125276
2.83246808447880 2.84758879164356 0.234597006606868
1.17201032343753 1.37307599804537 2.90565375504981
3.25239994291691 0.794431254079060 4.36898291803195
0.785199667551692 3.41209220910569 4.29752817516636
2.83217947849573 2.89281542175384 2.98550133951904
==================================================
Total energy (eV)
--------------------------------------------------
-91.8864948936844
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.155061851316542 -1.33694202666868 -0.126640233937050
-0.777677962629201 -8.025385757101750E-002 -0.586474137455629
-0.223957537554875 -2.21672943380944 -0.765570703409536
1.50292510204823 2.00894899542641 -1.64044005749687
0.147775300444507 0.564275644394248 1.89167963181802
0.224352561347742 5.673296444553542E-002 -0.172697263184776
-1.17807243913042 1.34386436796325 -1.39205594995815
0.458070842450984 0.533155691232543 0.296284787982259
-0.352395215735597 -1.34195392869263 1.50342179888323
0.506784069826262 -6.017113884843391E-002 -0.158349751791689
-1.09208838031172 0.225809924955394 0.619467861903769
0.952560626004911 0.301036868820978 0.536005292819926
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-60.0991147990276 9.74393549468022 -105.303044061874
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
57.7824345347054 30.2126216068559 -12.5807270382915
**************************************************
Configuration num. 56
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.687845024478115E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20213793601696 -9.701115854442379E-004 1.763937682338373E-002
-2.152390908235026E-014 4.13500457489284 -7.455057081362440E-002
-4.153122733811132E-016 5.550361214242934E-015 5.44665497136917
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.07276855795009 2.321786387806483E-002 0.385518150413739
2.01427094330018 2.11785618290178 1.61667055230373
4.05684606887425 2.697031938958822E-002 3.01930389586378
2.07933848401961 2.10132399181775 4.33955384120331
1.20797183645197 1.44274537583324 0.273361301554643
3.26072672840929 0.918140220539374 1.66662732124965
0.703348235472606 3.35840636799374 1.53215148961283
2.85393032824947 2.92863545821515 0.211462438104328
1.13890988363541 1.37679139413668 2.97001734231307
3.21288685022902 0.821262599246623 4.36443673906162
0.713898289162187 3.43294414520070 4.35176626267929
2.81567028384045 2.91230920217050 2.97470600192264
==================================================
Total energy (eV)
--------------------------------------------------
-91.8259002688737
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.836177278502811 0.975542812005982 -3.17470238451896
-0.949150926312765 0.407037296477785 -0.196828983501771
1.40548085150952 0.687344530864637 1.58297923396786
-2.28168473876831 0.429566483404254 0.125440898519914
-1.32919308866580 -2.51396669553343 -0.197651169385311
0.980470174776100 -1.75967047494693 -0.192238061053646
-0.256488722313602 1.37621280792762 2.04216396474789
3.750317070059132E-002 0.391365180518223 1.30006403832726
0.120254882602554 -0.675994727575651 0.204106506678777
0.966072620616683 5.158490081860594E-002 0.160357601460089
0.187537070805972 8.121247108140559E-003 -0.975638516488465
0.272396345846033 0.622130841834594 -0.683318117441142
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.9721979889167 70.7205216305647 -101.655604352477
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.11959515665882 44.5494854319710 0.741398121597253
**************************************************
Configuration num. 57
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.687845024478115E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.19974211600849 4.268772875523354E-002 5.252011181803967E-003
-1.641612013287892E-014 4.12275306435430 -0.137950265242759
3.907680015414250E-016 -3.141248650355970E-016 5.40919619876494
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.11125627066161 0.222174363809909 0.371438354776025
2.12303143604540 2.22139598848286 1.62155918912975
4.13049944121557 0.150092405248376 3.05122979050658
1.96728103244668 2.14443824450311 4.38208779351200
1.20508336662500 1.34225122267477 0.327757215300468
3.28869855405250 0.992526975344843 1.65648374755277
0.719896638059833 3.49959136390468 1.55139791849272
2.84746580070982 3.02826142246170 0.321667776430572
1.09370861653360 1.52223572430599 2.93990817446322
3.34983139077202 1.03484802388130 4.36911996894726
0.717450012992863 3.44803626522562 4.27459033906333
2.83952930543051 2.97933698244125 3.04660517546100
==================================================
Total energy (eV)
--------------------------------------------------
-91.7579683627682
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.311493579417772 -1.25980015143553 -1.08024682538634
-2.43458530135591 0.489495285854588 1.67979969104055
-8.869192029429013E-003 0.223485760213484 0.141451021889600
0.187162258623256 1.28708076394062 -1.37363620375020
0.918606496856935 1.44073346917566 -0.544756860216209
5.959650086732613E-002 -0.633232209204306 0.811121213573096
0.546494225765206 -0.664166667477797 0.544353787961184
-0.421698876243383 8.307953223263927E-002 -1.47214124589044
1.25067499361373 -1.73130504533049 1.07905759383944
-0.781554617437924 -0.968496987047994 0.592467656017758
0.185867896824370 0.470852893166724 1.04221018305736
0.188467699599631 1.26224245913059 -1.42246758145313
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.216285758354470 82.9243235388253 -48.5593623846320
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-46.7061885830466 84.2061379743490 -8.08287198479710
**************************************************
Configuration num. 58
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.687845024478115E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.16910586411666 -4.075888775445585E-002 -5.817201462533501E-002
1.115829741296948E-014 4.18863907512875 -3.838858305222118E-002
6.839377078331639E-016 7.498889422109850E-017 5.37732758248428
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.16476064164015 -3.609375090131187E-003 0.297131673928666
2.05839046347010 2.19515504391837 1.70535260322831
4.12648898522373 5.726154956258524E-002 2.97864778081778
2.05621378953372 2.08340289914220 4.37233222880326
1.31512134483547 1.36322198228935 0.341775695959424
3.40406652723935 0.870724447875947 1.64001569961526
0.761325636378690 3.43839487717138 1.66542450371326
2.87983079439425 3.00968137457314 0.368574599462241
1.24982745802687 1.27092448859334 3.04562647762126
3.25373402041996 0.843259159924804 4.40845003432329
0.675213896006670 3.49780264859799 4.38082214492183
2.81175285483788 3.00453487322256 3.08623008706481
==================================================
Total energy (eV)
--------------------------------------------------
-91.9159593200911
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.16713687409561 1.56413429361955 0.963207497143625
0.315367894851940 -0.357318928185198 -0.760650402982740
-0.564507600918482 -0.120582115965106 0.989988501817957
0.459803201839618 1.25473765001021 0.874310625324545
-1.59331310441042 -0.649009315168861 0.754234318564233
-1.14653358413403 0.882902896198245 0.918440053687558
0.654334069139162 -0.655698952152280 0.841046849704918
-1.10753062544602 -1.03574024648441 -0.518795285571658
0.635902095850614 1.65852966624557 -0.214447321503988
1.36000615106081 0.455983398354414 -1.20269713408709
2.36933078673325 -2.15437012901429 -1.16110710112014
-0.219596329580382 -0.846452907645107 -1.48355537008590
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
69.3002934954642 19.4086131672924 -1.65438922450605
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.0994222924579 25.8665037497380 30.3487063078482
**************************************************
Configuration num. 59
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.687845024478115E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.13676626210215 -2.248837296831546E-002 -9.525524146217534E-002
1.100748759758038E-014 4.21983317241439 3.125440665487837E-002
5.313093280722636E-016 3.723431566136079E-015 5.39827138186729
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.07412618254761 1.105526451050571E-002 0.241957887496256
2.04814587883329 2.12014171173940 1.77333498303911
4.12636887532635 3.035525604010502E-002 2.95541073776237
1.99642482929798 2.17004946978431 4.41885847985683
1.17482943698723 1.42932523481156 0.321071250059622
3.32034036370323 0.872738168477978 1.63572832779107
0.639326374879469 3.38826752392532 1.69682292038920
2.82766750485143 2.97298495737329 0.287535258759284
1.25948584357671 1.21943875545194 2.91578803663859
3.37113857666225 0.843077148753168 4.35322896343957
0.817079485403097 3.43908236609484 4.36072719877087
2.85823340257858 2.89464599670191 3.07700331307095
==================================================
Total energy (eV)
--------------------------------------------------
-91.6612943218006
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.506115654226933 3.552449933403599E-002 0.742581568390375
8.377964936287599E-002 0.575235759988982 -3.53210177146138
-0.654978630235516 -0.427203184300559 -0.477964569211098
0.723123761631968 -0.621797374458432 -0.396868653435423
0.450683631017991 -1.81670209902279 0.607619761541375
-0.765991381579858 -0.299934559477909 -0.161550217336369
2.12402544120224 -0.183113349024823 0.587671383564921
-1.323708539714844E-002 0.135492222928692 1.04014991537195
0.115353961075480 0.958466825316574 3.01030390143669
-1.50058719640717 0.428984451953655 -1.20100091787879
-0.701190380450777 0.416950090208772 0.478505898637946
-0.364092530584702 0.794009752812028 -0.691721246442016
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
88.2313489996793 -7.75104831239966 -19.6651473196095
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
26.0828398678428 -40.7748454228466 63.7260667375088
**************************************************
Configuration num. 60
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.687845024478115E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.12622704217666 -1.373960483859853E-002 -0.115940317418809
9.762556615952731E-015 4.24605939323853 6.601510035497740E-002
-1.650623905791244E-016 -6.035422409826799E-015 5.40747116112541
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.185648203627006E-002 4.23124900209550 0.390100299044128
2.07608277505961 2.07760464135414 1.63094669354744
2.598141686173201E-002 7.335514642767475E-002 2.99680796794822
2.02708163206370 2.10024561641029 4.34057791705773
1.17826122771837 1.21668626736569 0.348312806154995
3.31465031534806 0.762841670014149 1.52609772436799
0.781496858675189 3.31462748037623 1.76000411371586
2.68738233356285 2.96622735330659 0.315244797294284
1.29968549483573 1.20117842365832 3.09545395591482
3.26095434760764 0.826152987646567 4.37181352041546
0.701202251325910 3.40439694559174 4.46761320699658
2.79428412670793 2.93442186765005 3.00138830748931
==================================================
Total energy (eV)
--------------------------------------------------
-91.6140587250884
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.00014710535442 -1.07837168887876 7.105713177681205E-002
-0.852060830497919 0.215698209845163 0.545503462285090
-1.04872429628712 -2.37497038645615 1.57899820992262
0.137333654227835 0.554273692430194 1.61227905821447
1.61708965742173 1.41183947634336 -4.348703602085355E-002
-0.264727143489175 0.775319157839774 1.92852888218016
-1.46275987301622 1.31513474079511 -0.312736643068031
1.95703477095140 -0.194818156436034 -0.518573278089698
-0.779902261004611 0.537130834624315 -1.94819762930394
0.690105869791206 -0.203286288147883 -1.44006550604348
0.418069028557950 -0.757033161129858 -1.40126280606738
0.591960212635863 -0.170208256805591 -6.654701031114349E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
86.5761268299877 -80.6533381917736 -55.5709335425308
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
39.0741000799704 -31.8762841581746 71.2725126738543
**************************************************
Configuration num. 61
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.608804342698468E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.12534983421649 -1.017865947005577E-002 -0.108746562809188
-3.702216031546092E-014 4.29156575527226 8.019459603080178E-002
-4.070197256828451E-015 -8.162431444150582E-015 5.40181008348704
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.06056373425742 4.22544529550455 0.325539541061287
1.92497295049891 2.15449573866443 1.64521790249985
3.99577119166283 4.22558051278616 3.00381131232262
1.97859775178575 2.09839869676883 4.35527449172547
1.31451753366723 1.27027784229748 0.270579143455831
3.25687720909544 0.778928447317581 1.60113219141431
0.684562408001340 3.42092872576083 1.66248331078451
2.92884350446927 2.90350067125153 0.352634914814813
1.12939357608761 1.30190208596179 3.00167347496934
3.32050641344757 0.790459797485296 4.23591883689036
0.775253524709969 3.37754185738156 4.38766961809857
2.85314487685889 2.85192336313899 2.97624090827849
==================================================
Total energy (eV)
--------------------------------------------------
-91.6490525436784
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.625084062852926 1.20763964688447 -1.94622348724008
1.41545863007123 -0.798073449825606 0.395413706020226
0.964608984534724 0.108782121752772 -0.537701599502532
1.14962287110049 0.159792619318956 -0.950793966101065
-1.94355318032264 -0.729479245093659 0.857703248763552
-0.104912358172710 -0.307703564961394 -0.391751006100381
2.48306929711209 -0.537381420876156 1.82549605342134
-2.39563874853730 -0.473425328575614 -1.52985397914338
1.09248789563045 -1.744700590798837E-002 -0.382170690112814
-0.895136663491216 -0.500071558874839 1.80183535066747
-0.281053164539420 1.12179631554231 0.441661334300114
-0.862717158398333 0.788867885751288 0.418498670737777
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
32.2951745893749 -107.271712390451 -60.7347146686777
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.41558877130719 -52.3359739399871 74.6331456661509
**************************************************
Configuration num. 62
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.608804342698468E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.06258781186997 -8.857095104708687E-002 1.003705645301762E-002
-6.826143340160543E-014 4.25067052430441 -7.592115849714667E-002
-6.478287885656658E-015 -1.106216008186456E-015 5.40685178976040
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.02713225270843 4.08237434106608 0.192756378858020
1.99217914274047 1.96464759786611 1.59685587544100
4.02701111813414 3.96158181072412 2.91062450283417
2.00868898556246 1.91265228934308 4.31905970975992
1.14830066165970 1.21636848338408 0.248769010496788
3.16134953649725 0.433198626559484 1.59023531481257
0.808109097207315 3.26783205407951 1.55912544801440
2.84934864724107 2.68774788050648 0.231120577663179
1.10889618889428 1.18343054229876 2.92156150459122
3.18863460325741 0.511791213818799 4.31153115281326
0.855865348723572 3.34613585664909 4.25685743356324
2.89332630768789 2.59153351472588 2.94882119938554
==================================================
Total energy (eV)
--------------------------------------------------
-92.1174657445008
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.625430010077595 -1.93620406920814 -4.573086354208970E-002
-9.223768851331171E-002 -0.570825580283226 9.970107421873936E-002
0.559471695100016 0.168634030236699 -0.552015836252508
-0.250965552873702 0.245110528905789 -1.00714317058657
-0.273731546996627 -0.750714409825504 2.378937563444470E-002
-0.625730391136032 1.86290350517997 0.895086808007156
0.169663864232897 0.646188809099066 3.364051910577579E-002
0.277391246136478 -0.460211395885512 -0.268243462391766
0.674095894024637 -0.116602968451017 0.623233063671680
-0.585761901983212 0.621445710059917 4.210053826048862E-002
-0.242799598074053 -0.376419740229267 0.238907508225022
-0.234556039520399 0.682929189533997 -7.723385527731913E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
91.3226918740042 -5.13268734759017 -56.1360666863348
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
67.7224986156759 53.7277678787793 -11.9526536217068
**************************************************
Configuration num. 63
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.608804342698468E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.06076707908138 -8.438840486814203E-002 2.210594637375147E-002
-6.756500575161659E-014 4.24496608634855 -8.213149537800120E-002
-6.446882323969615E-015 -9.267147188180317E-016 5.41446953721458
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.98533623797156 3.98372167920509 0.214645335612109
1.96385843544943 1.95624323908597 1.63993010951056
5.292164833081228E-003 4.11114560038211 2.88008658404435
2.02873756600986 1.84889733083778 4.32334215226599
1.13156653158183 1.13062464312552 0.305424920994773
2.98455998437182 0.487886517762821 1.61797285599844
0.758709117193824 3.31701631781210 1.53867080122875
2.82278864391524 2.64991322836215 0.230003885400172
1.13691762180516 1.16265037688969 2.98407952924666
3.16871482994000 0.454790487817202 4.36097471887282
0.776230861185580 3.25785942120782 4.33871645722193
2.90210230061519 2.61317736133812 2.98076189247178
==================================================
Total energy (eV)
--------------------------------------------------
-91.7840793914274
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.133029759633369 0.106879478691474 0.162177795236235
0.419930532471876 -0.497467264560281 -1.28831174073799
-1.57719629254952 -1.06428959396853 1.04063429295322
-0.534358629909500 0.776912036236970 1.03947285049143
-0.510602192475539 0.465852748229546 -0.642822783481761
3.11326244955193 -0.434345500503047 0.757535485665861
0.581130779214027 -0.644431715034566 1.18531222161506
-0.183987116248345 -0.360083538300028 0.764439379508450
-0.377882242969600 0.185398746117784 3.529694470383245E-002
-0.634353248480765 1.47828915941301 -0.787664230205314
0.966934261980497 -0.139425987275118 -1.63510712225274
-1.13188719146875 0.142493992484747 -0.631962021539663
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
78.4789266033280 -8.77199960748999 -57.6417401627533
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
71.1634037858784 53.5587919107112 -5.40413630484991
**************************************************
Configuration num. 64
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.608804342698468E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22521637141122 5.602885770295973E-002 1.119616098363201E-002
-8.101881864143560E-014 4.22598960378137 1.798013813286956E-002
-5.640795947700397E-015 -1.643749343790779E-014 5.46097556459145
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.14941777105786 4.09003739626090 0.423651651799407
1.94819838598360 1.98800145153427 1.70621284938488
4.10323040983970 4.10924105101360 3.17573572654869
2.00738553391274 1.99055913367686 4.54779334678204
1.19560282504568 1.11670366557043 0.386508958955076
3.37664017101363 0.744100290764543 1.77023844351872
0.798604097100166 3.27841254833848 1.73134481124793
2.83815295455723 2.82465918287829 0.385284452836831
1.22532737982938 1.16290754844762 3.18788550724824
3.29488210858840 0.718259297961550 4.53763385213264
0.803519949240202 3.35620262890877 4.53163396983285
2.85995171317484 2.87611764242088 3.12099090269290
==================================================
Total energy (eV)
--------------------------------------------------
-91.9099901518907
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.786098030285803 1.10291361051051 0.116053879534851
1.72382435019998 -0.418592595450269 2.29261499437166
8.476981387586052E-002 0.892253826530258 -0.256113183798462
0.707919538960685 -5.493088656802024E-002 -2.07579223009464
0.491792402880372 1.26002250480914 0.479509966238474
-0.461907790163613 -0.332047506696435 -0.140186140801275
-1.15571350045967 0.122256164853240 0.711061641315455
0.113236338785432 -0.390754817119245 0.541596819410263
-0.145972974591699 0.536024139001903 -1.21433243179391
0.598130667839751 -0.253979253062656 -0.304623943693453
-0.701269290966221 -1.36888183281902 -0.488954697157161
-0.446122661540747 -1.11756798695694 0.342448540293791
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-125.858876463954 -119.988166166165 -172.172002363512
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-44.7029323743492 -5.41556362398265 -6.43158827725046
**************************************************
Configuration num. 65
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.608804342698468E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23556219382472 9.304865373161922E-002 -7.868713378096545E-004
-7.513568414467493E-014 4.21502903386247 4.072902217714407E-002
-5.696102013181340E-015 -1.699355828667846E-014 5.43716804374420
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.18614348575626 4.16629701374237 0.484307374025800
2.01381740850502 1.90306933728820 1.73007566525467
4.15075445460108 4.10811352195860 3.15266140564603
2.09845987214566 2.00040141103255 4.45164872346233
1.22095933447171 1.16096880518206 0.395717913447523
3.30636048168794 0.746775290597676 1.73040371292064
0.717993951177094 3.25081859044088 1.81299810116446
2.94239009566136 2.83918452610960 0.395678248710806
1.20000631338760 1.24721774356454 3.07987497143236
3.36964778766473 0.788730515832684 4.46528455763396
0.697919708984493 3.23578804444699 4.57646369607173
2.83326802582674 2.75114652250604 3.11231014052909
==================================================
Total energy (eV)
--------------------------------------------------
-91.8081544484803
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.702560978335130 -0.292892031422511 -1.48283688706216
0.757416075552082 2.07643401060833 0.137210282238347
-0.339461339731684 0.381697438544712 0.935550398468126
-0.729027609194090 0.310757314968733 0.867437123323169
0.252328550009734 -3.651316148690016E-002 -0.219784584108429
0.878162452653265 -1.05117384798557 0.652360587586907
0.500617235809620 0.311732195383194 -0.308859143871646
-2.03696345189317 -0.832612390515544 0.428224305497705
-0.836725680860857 -2.26045191109365 0.978047549009119
3.347028780250072E-002 -1.20151244384194 -6.265608929239556E-002
1.04548364654842 0.342267422438850 -1.58375019443837
1.18122095027885 2.23535545006155 -0.338353709091850
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-91.2469458310268 -74.0039166321494 -135.869668890368
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-67.4562579439819 -32.2633511145793 -10.9134230352705
**************************************************
Configuration num. 66
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.531769163718624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17974526279337 -4.268692055649208E-002 -5.218915108073972E-002
-8.662559607013326E-014 4.13392728346880 6.154383240403217E-003
-3.040384250319673E-015 -2.832865632779869E-014 5.33247534074213
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.15865102003976 3.72497295513859 0.291772163493734
2.05631406563606 1.63336773675782 1.71254093748373
4.06392759775779 3.68460387470770 3.01288350679707
2.06437264032896 1.68159929319096 4.35796214658742
1.24155054937207 0.816625843485861 0.356239216481658
3.29355052875570 0.431615498924962 1.68714495584213
0.765857885716844 3.02609129080382 1.69837079628209
2.79445329386878 2.52797430385821 0.314501004392028
1.24501714458359 0.817325439776285 3.01475779319380
3.26371461819990 0.330760866392304 4.29963914621132
0.649915776754163 2.79895162045580 4.29958779177378
2.77459378445746 2.35706021492185 2.98437856551495
==================================================
Total energy (eV)
--------------------------------------------------
-91.7281048565565
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.630408426452947 -0.516149521352579 1.04935653022320
-2.00390877768014 -0.542555729517697 -1.84757402445779
1.08285001665175 0.246278810456179 -1.96138446058230
-1.87066320834452 -1.46271757711242 -0.337254276009383
0.204117326279161 0.997546589627540 -0.632534801717923
0.827027435808380 -1.08991082039888 -0.989112259297011
-0.395682575600526 -2.01342771186162 -0.207533930182944
0.195352140433022 -0.865923690400754 0.782699119594166
-1.22635359545904 -0.435842784326749 0.842528362461055
0.619427449803527 0.687276457474790 0.894264463184967
0.506917859892727 1.33265715304906 1.38386698982334
2.69360128286231 3.67359612292185 1.02488829941193
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
83.3304850983748 106.297712742477 105.939261969055
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
40.5796193421746 5.37835060999277 40.4488724803967
**************************************************
Configuration num. 67
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.531769163718624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.10362650745393 -0.154276731018910 -1.222675027536744E-002
-5.410506563856238E-014 4.20376620614385 -4.707949384714265E-002
-2.666588434482491E-015 -2.888360805969201E-014 5.43395445245232
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.98332350019735 3.65060744184003 0.251340035483131
1.87303776782239 1.68350859820634 1.64696287630843
4.05684013408508 3.63443615044314 2.98307606904602
2.01193726147310 1.63914063965176 4.46977643261410
1.23521987347034 0.847589168784955 0.300703996083143
3.21239843154239 0.267629033285291 1.72002995791165
0.737119778143507 2.95363822860916 1.60114176815884
2.77823823880988 2.37811978527443 0.334647852914227
1.21801809492018 0.863370792028151 3.03551938054900
3.24494846548131 0.236334884948601 4.40152606492471
0.752085940864197 2.96088183443997 4.43086506306551
2.78468353804156 2.44090484946950 3.01589157376729
==================================================
Total energy (eV)
--------------------------------------------------
-91.8240649652034
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.701822168177394 0.371861646126955 1.24548631220249
2.03926777802194 -0.815861853494637 2.08309284318082
-0.246174986653473 0.497944968957800 0.102495343947319
-9.890146273583307E-002 -0.202579770590267 -3.69147660086871
-2.11090202877317 -1.43751810848392 0.746747421952432
0.729545025042450 2.216796602406044E-002 -1.25318564629315
-0.563905670299333 0.762290324613775 0.860342112974098
1.24666492709250 1.03785466283400 -5.451962546295385E-002
-1.14452755173809 -0.663483483922196 0.520202239890722
-0.408895013421450 1.14636233869837 7.483991141801280E-002
-8.199308658541958E-002 -8.559431427298546E-002 -1.04287094211977
-6.099445874018114E-002 -0.640503333097966 0.413458021527881
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
109.001677938003 28.7126342856336 -63.9783601276127
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
125.133888213420 27.2384675504908 8.62241707046159
**************************************************
Configuration num. 68
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.531769163718624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.12016623785652 -0.158509283981528 5.318740613759087E-003
-5.725421691488708E-014 4.22382841610086 -4.913600414030111E-002
-2.753950985259901E-015 -2.907452398491208E-014 5.45357650516045
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.00850622467063 3.72431813839364 0.291222741429787
1.87474992581598 1.74134426532285 1.69751571195473
4.05016716844187 3.71524911499146 3.01868412550699
2.00168711234644 1.61229134705463 4.41504583846387
1.18483336716816 0.820742000433621 0.362999599639566
3.28606777334583 0.221482842527876 1.63234414679513
0.724195021336458 2.99008553802698 1.71317735838993
2.83413103008895 2.42769155645817 0.324507283485101
1.11628345510038 0.861852712558168 3.07722479703536
3.20367875450547 0.286056211250821 4.42241582639146
0.770108101474802 3.04708873008925 4.39069820492220
2.77862995373827 2.39606928427190 3.01830243319801
==================================================
Total energy (eV)
--------------------------------------------------
-91.8590725124104
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.956543187284542 -1.55124039166219 -0.777167510513092
1.09384839922504 -0.843186756381473 -0.419615425810605
-0.726833145016291 -1.39433345106538 -0.133431094616149
-0.181675074653333 0.752424580663554 0.348210929464184
0.434599833441351 1.34843571304459 -0.570156623076965
-1.87740133078733 1.92746663829313 2.46697917468589
0.275353880592565 -6.312254771990232E-002 -0.776209241113934
-1.18783471377168 -1.00240131444901 -0.432199501724701
1.22363031012055 0.975605791586716 -0.339280300487476
4.390321485097652E-002 0.137087415578717 -0.285183158576074
-0.552764562505697 -0.488382171729133 0.280201339118048
0.502291209177872 0.201355593227198 0.639071734535635
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
69.3741828864612 -6.29134483874861 -119.316586372025
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
93.6287482223651 42.1674267655902 -11.7350126253308
**************************************************
Configuration num. 69
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.531769163718624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.16695771793496 -0.141605670909247 5.459224697415183E-002
-6.325335545153779E-014 4.23687434523898 -0.104198568800123
-3.222570096027307E-015 -2.814123924367785E-014 5.48883068644189
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.09234538245769 3.75364392391851 0.334650229194207
1.99599522756540 1.62838322026578 1.82787432646545
4.16628844774946 3.65128603101076 3.08000993387070
2.06307238540781 1.59172824829794 4.53609166008479
1.18786898753064 0.869265049098191 0.433488687377911
3.24861300063057 0.198120952016735 1.81335516757980
0.855162061082280 3.06153456505158 1.71293236517656
2.82602548569745 2.42663592280209 0.400547676718902
1.13592116561520 0.880978675312638 3.09182002704725
3.19051092667808 0.348708413206024 4.55855631840824
0.762856838288874 3.05845792564882 4.43637365783686
2.92121920338706 2.37309919123276 3.17652727667224
==================================================
Total energy (eV)
--------------------------------------------------
-91.6828522049072
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.511217702934733 -1.08724871956028 0.462225354267157
1.01450371210478 0.907046595767115 -1.66122872225091
-1.25399474842245 0.159908619655117 5.517095805865663E-002
-0.629769716481379 1.49711775549848 0.210489516381381
-0.438168210205987 0.374877161683200 -0.620486123361753
-1.159048015948804E-002 1.07798956380842 0.311543380808353
-0.676236755444612 -0.960130268984432 1.535019647168607E-002
0.661716129406088 -8.324401296860830E-002 -7.747577251464488E-002
0.601899253703366 0.648867504617599 1.78340066516417
2.27604983342481 -2.31612804290216 -6.667491097518982E-002
-3.464614081585798E-003 -7.177032915492002E-002 0.299700987883440
-1.02313455461751 -0.150213377639290 -0.715205834726852
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-68.0217293699020 -71.3572352802312 -192.750040851772
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
93.9950908213945 67.8673006444484 -42.3562127400164
**************************************************
Configuration num. 70
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.531769163718624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17206059354032 -0.104960087443780 6.766733138313014E-002
-5.995521672081850E-014 4.22867924106405 -0.107069171005447
-3.014368699127394E-015 -3.087256996298570E-014 5.47180594041183
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.07261889042156 3.67568850316030 0.360578591594416
2.03836299483918 1.66968772845091 1.69679736768971
4.09069972531857 3.70208399144043 3.09457443212306
2.02152263734570 1.59255941976559 4.49184045821018
1.17636341938970 0.890857960058935 0.329567220460420
3.35420063421276 0.363235597300098 1.85077579431744
0.741344518253692 2.97665191470600 1.64109314034189
2.92326517249397 2.38105678796456 0.304227301295585
1.07306754401226 0.820430971636852 3.07567202860319
3.28671827368448 0.218146351724047 4.59627516712928
0.730613131819362 2.96402563214780 4.42083923871656
2.83821773056170 2.44281058411338 3.08768618597836
==================================================
Total energy (eV)
--------------------------------------------------
-91.6338839071404
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.35301839620279 0.375152821887793 -9.183659193950322E-002
-0.782416553490577 -0.601130706419955 0.764429707821274
0.300530924953548 -0.817409872206267 0.382025140688139
-0.589438036034138 0.390815422057160 -1.70042410160686
0.339010450926052 -0.649786124077795 1.16217603949484
-1.73071116281549 -0.757342893995357 -1.52010276105836
0.463780761268506 -9.892993832503653E-002 0.358083727415401
-1.51807675568046 -0.193707106175757 1.43161367146963
3.51375897476622 2.01970962640567 0.816731279214822
-1.35295249956187 1.50772733321932 -1.21352909978454
0.950572725935141 -0.243130905392308 -0.304185259125821
-0.935200904068974 -0.939398453213952 -8.240262748820894E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-46.1403076758836 -76.0954945049940 -171.077037954689
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
89.0382638515786 59.9543823969688 -34.7508676549464
**************************************************
Configuration num. 71
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.476281543451479E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30993991876630 -4.594470040621345E-002 2.047278460678488E-002
-6.658862093133129E-014 4.20513049089145 1.931234361444390E-002
-2.350381514473029E-015 -3.971992960983114E-014 5.38300078170845
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.11875475015636 3.50915364612290 0.267424946023593
1.95063661120331 1.36731236739492 1.74171262441855
4.14224518096162 3.51382721407060 3.01836738694623
1.99504713962669 1.47213281386008 4.32921036481904
1.09190845288379 0.629115756325757 0.316182717823172
3.33737806233102 0.226735495057524 1.67371086611422
0.542742880421398 2.69343625929558 1.69261236607923
2.70838125898509 2.32372346010134 0.407747623241094
1.22304822229223 0.603031821887912 2.97929870994145
3.27922546382219 0.185530030359680 4.32706116977450
0.644536665845357 2.81251142400962 4.32957587645492
2.82994215705650 2.24971298413794 3.01292092578677
==================================================
Total energy (eV)
--------------------------------------------------
-91.6944898359948
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.748201206383726 0.801851666325118 2.83985191486651
1.26017086049392 1.73387606709210 -3.69904778772998
-1.07060484466790 0.742483811225238 -1.31510417279053
-7.153237226036570E-002 -0.231512930580116 2.16217977007435
1.06369296510828 0.476176106971974 -0.480136864064057
8.241311550825631E-002 -1.05077994599004 -0.166645726178712
1.00217421615437 0.272566362038255 -0.610638107339528
0.269148487043230 -0.553405901139288 -1.86548185721953
-1.67839572603727 -0.630886915398865 2.02532600022718
0.753227934497795 -0.599938627226399 0.327152870093777
0.133808346886028 -1.35712139370626 -5.079338979062155E-002
-0.999942153436565 0.391551785977989 0.836768024799501
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-161.540888484799 -100.710295860342 -81.2626071360291
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
35.1408159471114 -21.5749637597820 -32.2613610252099
**************************************************
Configuration num. 72
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.476281543451479E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28283324787459 -5.086457922434186E-002 2.969495603024376E-002
-6.837438979687963E-014 4.19929521348211 9.977691856177532E-003
-2.496382351766278E-015 -3.970085076196933E-014 5.39797212844916
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.23273830814852 3.61525589006360 0.354151333397901
1.96232655853671 1.55386938731956 1.67530083395986
4.06219373494786 3.53455538043539 3.02964907573505
1.95154384526827 1.43007271689487 4.40648218884780
1.19331361325100 0.681831442508594 0.334095779735850
3.29444659143157 0.165977958421335 1.69628097052330
0.599073907182184 2.74036517248362 1.65906579973220
2.81142589751034 2.30192841039153 0.282794122790001
1.15256803749049 0.677675043861816 2.95631837115445
3.38302139965722 0.177410600164209 4.36632932653564
0.502125768237101 2.68880976342202 4.31927942537238
2.74390906687908 2.30401962126458 3.00621841132338
==================================================
Total energy (eV)
--------------------------------------------------
-91.7950595738907
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.39845594336058 -1.11785529315972 -0.632276802243260
0.709037457646673 -0.421981899245742 0.115100993379082
0.225231775824168 2.325301525226234E-002 7.011466810377593E-003
1.11836762050105 1.25009061836128 -2.29644771700873
-0.368149950860629 -0.881537107956494 -0.145449392209818
0.282271462320904 0.427889184822157 -0.959714921966227
0.674793395315510 0.290552047986990 -0.443163505158479
-1.34675744977818 -0.398251058460036 0.942746418361045
0.102124665046523 -0.763220614380265 1.24644046358543
-1.53319689842571 1.21432942136256 0.552698382420824
2.52207093347361 0.219081793649702 1.02009220420841
1.060914409368402E-002 0.143543913158704 0.593270938980446
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-100.085919977340 -50.4603653031191 -114.908724919493
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
41.8301403105725 -8.95768861874668 -20.6867884502264
**************************************************
Configuration num. 73
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.476281543451479E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22864665098292 3.370834956704526E-002 3.321226666739559E-002
-1.214331968071814E-013 4.13179662926630 6.245451440061645E-002
-3.730345692657182E-016 -3.649241031312032E-014 5.38307190466804
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.95997885126531 3.58782323336714 8.940420152876637E-002
1.89694486293222 1.52974076822369 1.45734837346526
4.07204655226900 3.71095703691553 2.80965609589997
1.89559688670748 1.56167159806155 4.10419576987363
1.19106719726244 0.581965023895891 5.39998666001856
3.18780845754392 0.326879205868892 1.40200430508874
0.488815656163037 2.71551549596055 1.41912972924792
2.57166344244567 2.45134757981698 5.804813286486584E-002
1.17550180370294 0.745786340322222 2.75022086448863
3.20873963973808 0.422995943025043 4.05339150311184
0.473064786561401 2.77225742321146 4.15206143641194
2.71645305966817 2.48093011996691 2.70359122703455
==================================================
Total energy (eV)
--------------------------------------------------
-91.7388376521476
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.377008062189936 1.27162600937222 1.27863894025116
0.629176947953966 1.37105973200523 -2.56594710243971
-1.57816448716846 -0.867435486459127 -0.602600499878850
0.296452629714225 0.754013872615413 0.549331501116574
-1.18014997160821 1.47803822049893 0.690319311008689
1.26408176974924 0.566951522107816 -0.403750099615084
0.915701929022076 0.303406511382023 0.109395790618568
0.800366352594933 -0.382647269542589 0.303674000043590
-1.76038854802108 -1.23998620857234 0.380129595862426
1.44325017905715 -1.05632208459413 0.401054031063150
1.33902469781114 -0.901502412035446 -1.79107657394969
-1.80034564998396 -1.29552410869609 1.65134169014373
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.616864902922664E-002 -3.48197150736877 -24.6023780508532
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-28.8893029441930 -32.7510592147192 -32.9833702723975
**************************************************
Configuration num. 74
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.476281543451479E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.15464461568204 -9.874553484841705E-002 0.215894591068500
-1.254822103122363E-013 4.26009163762818 -0.127822036473641
-4.707987702368681E-016 -2.237398450974208E-014 5.38810036475692
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.82232103385011 3.57410534418706 0.113209721620244
1.69799069033077 1.53007972843816 1.44346870014708
3.82139056773249 3.53255797787152 2.76431815805903
1.79538276474854 1.56712033609014 4.19516619936465
0.954863334781631 0.735831903836524 3.552707093624505E-002
3.01934869420733 0.138646311987066 1.46741016922761
0.541995570015395 2.97941806474634 1.29342344939216
2.60277059796503 2.24222287929383 0.199482099987811
0.990036863815090 0.728770593790394 2.76301131097563
2.99973474783176 4.202962131689495E-002 4.29218635002665
0.450017246414099 2.80573207631713 4.03413743501109
2.59253043096928 2.25299344195827 2.83195547686068
==================================================
Total energy (eV)
--------------------------------------------------
-91.4565746422868
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.304822982240958 0.678989541778713 -0.472468175233693
0.534553171901859 -1.07140961855241 0.308466322419773
-0.560621075756994 2.03751574493978 2.15914456585529
-0.810656727637073 -1.50144996313531 -1.14818185911336
-0.845315599809717 -0.172493188256063 0.935629482492165
-0.441697576585504 0.300051450524183 2.08688439808343
0.827885593009286 -2.41366716543040 -4.145365563860332E-002
0.549923261065868 0.852796070335618 -1.34010811956959
-1.45829130879925 -0.604235809352848 0.514133654722839
-0.146870768237025 1.27079705151791 -1.66503154874418
1.38568810538478 -0.127120024397199 -0.510986372659811
0.664606937057326 0.757940193016970 -0.830012845152229
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
52.5212866914111 -25.1044083147185 -46.8837735080330
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
65.4484041255007 82.4493473414780 -154.523041157610
**************************************************
Configuration num. 75
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.476281543451479E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.14794185118212 -0.149707050243130 0.183795483277363
-1.007905344059102E-013 4.24037957351450 -0.113122543720301
2.000015557152676E-015 -1.987151774824009E-014 5.41583198478663
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.72096744092124 3.64607228304771 8.411233281292388E-002
1.82389352091094 1.51595649485002 1.43970637907452
3.84360621061914 3.56038097389266 2.85134766327200
1.73763824525701 1.50750451588559 4.12770459976809
0.819375267320601 0.884642621510901 2.454297824326206E-002
2.86795860298943 0.137730724667472 1.51567259317248
0.539102183725377 2.94510581457231 1.33752191067405
2.62520746292785 2.27098554965244 8.216880884426365E-002
0.848404538358485 0.837714645833104 2.70761825643713
2.95904925642368 0.149963552731681 4.31202899097947
0.531262698319758 2.96945727214615 4.04294596069015
2.55415421998086 2.32676549128366 2.93147018085603
==================================================
Total energy (eV)
--------------------------------------------------
-91.4487829775530
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.51993413607387 -1.32885603861213 1.09236964114338
-1.97454451477531 1.07514563797600 -0.674936961041103
0.636015731793684 -0.299358201701405 -0.278494112334875
-1.20794154066859 0.473112888101014 1.38663262302737
0.379621569624953 -0.997941726401065 0.800696825091468
1.15957991575747 -0.139642383092263 0.714872679937513
-1.10515426984143 0.621401476930323 0.234083744442258
-0.389156592365630 6.770902830202095E-002 0.635929052931428
0.114994111999134 -0.385650233870718 1.33565361396350
-0.796340175498857 0.777365035425790 -2.36631244906428
-0.563553677789736 0.328296051567691 0.129501633636805
1.22843430862232 -0.215769777290481 -3.00997004073656
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.5380127936704 -31.2710608172378 -81.2028517978170
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
105.146056050650 55.0613488576947 -109.233052786713
**************************************************
Configuration num. 76
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.438376509028374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20349367746933 -1.627698747735009E-002 3.161381991724703E-002
5.087512661254839E-014 4.19607343564454 1.856474805352713E-002
1.351066538884161E-014 -1.506964664764872E-014 5.43344740440401
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.97513878585094 3.50681761293329 0.119913709786799
1.79506665577758 1.48747769656695 1.59142422474839
3.99268247391675 3.43656722529359 2.92093568671987
1.89635351351671 1.41683426619596 4.27908986067556
1.11790893539049 0.602691582518232 0.155843184582581
3.24397267975687 7.789900997216964E-002 1.47431674920232
0.590893588222298 2.64706957833739 1.41479409141034
2.64114036633731 2.36342487997837 0.194522625933364
1.07612960942454 0.616876327880090 2.86255694236041
3.25749761494863 0.190825223110468 4.19138613429791
0.504226116495038 2.57029059761177 4.22785790272425
2.60303791890286 2.32134826148865 2.82220931469709
==================================================
Total energy (eV)
--------------------------------------------------
-91.5527303391705
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
8.169368954845686E-002 0.377911358764859 2.07165606064275
1.56121660426739 -1.44322034459249 -2.93787267178482
-0.327405218463627 1.29787709217644 -2.86436632468546
0.263732119152980 6.287452379563989E-002 -0.177453069213632
1.765030229863243E-002 -0.728044984663715 -0.414120842936814
-0.717578423624768 1.72881396753099 1.17166325755832
-1.09327296122404 0.894203465199387 1.89085441408778
-0.387338064058064 -1.94679176311841 -1.44196161361637
0.193294590052158 -1.11796948192246 0.838021109239949
-0.697222777022778 -0.142850117448293 0.282308954908274
0.225635310657442 1.50373253302427 -0.648048103955877
0.868478729325232 -0.493905317092333 2.23119029373950
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.79355947439486 -48.5530811361763 -118.378576124777
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.83967252842806 -7.03172451062167 -25.9219069754950
**************************************************
Configuration num. 77
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.438376509028374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17530348401946 -4.029068811805304E-002 2.138051251258971E-002
5.605416521741484E-014 4.21848126625847 3.742326991453841E-002
1.543756069377874E-014 8.316544946401660E-015 5.30966821850829
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.90241020703908 3.53972043829936 5.24621306895510
1.70665564695839 1.50233108003587 1.14679847197390
3.65596557537487 3.60177557107505 2.48390828524645
1.70197957009315 1.51981168167167 3.74817867888033
0.854632258280548 0.706067611711944 5.13880256138085
2.99193561844823 0.233912395210992 1.10072984970096
0.401706264482636 2.76953069340980 1.21934954425703
2.42949457905681 2.26244506926607 5.19076196699512
0.925195858927378 0.688147240578295 2.44800439930972
2.92347000581552 0.175179426296989 3.78167236628117
0.336558406016212 2.74902640104740 3.81428882150861
2.53005954950249 2.27997803721923 2.40965683746272
==================================================
Total energy (eV)
--------------------------------------------------
-91.7472594530045
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.81313993152434 1.15171420288535 -2.71469728153678
-1.26786827037749 -1.44604018053925 -0.438354679280588
1.76468788478185 0.216141058554043 1.50505565936061
-0.593239868917604 -0.939615989636979 1.86817293390618
-8.926220726744311E-003 -0.862532565057798 -0.533189838127653
9.471345954871851E-002 -1.19742667932371 0.694530265736808
6.683335553630289E-002 0.469436766334063 -0.224494339421404
1.93185001241008 2.10745949635631 -2.10169037881549
-1.04582241568791 -0.673986576945182 0.168901242046567
0.452694471495572 -8.950732257971043E-002 0.341187385919185
0.765433482169691 0.488747717521391 -0.149607672628665
-0.345227687316663 0.762150909549466 1.59419787085689
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
59.1361431526411 11.7662433818874 100.168865021565
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
56.7535926546687 -38.3464487835520 -17.6551841069691
**************************************************
Configuration num. 78
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.438376509028374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23770591486959 -7.340797984561359E-002 -7.036788035136843E-002
4.096464426303403E-014 4.23587284138623 -2.867046551652762E-002
1.859861187642252E-014 -2.154140491082249E-014 5.39525171376212
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.78387356662665 3.64652198038205 -2.479427584238968E-002
1.66566233172195 1.36636265482682 1.46882451976708
3.79417609515182 3.45010078948290 2.71577359410933
1.71571667340539 1.39011693900158 4.11282484406424
0.709786455686315 0.666359240496495 8.734730188764445E-002
2.94833051680971 0.127762983248615 1.37798874881147
0.368316065746035 2.79557764875644 1.35940060493736
2.44086746243431 2.16810254051484 9.359533616762616E-002
0.831527761262051 0.585868294141261 2.73801399141075
2.87974627237375 2.102613239419827E-002 4.10156372062869
0.282100856960397 2.79532258624848 4.17653105213104
2.43122916331100 2.24291927451078 2.74993990554818
==================================================
Total energy (eV)
--------------------------------------------------
-91.6333611379546
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.458048914182350 -2.96833061741200 2.01244023329373
-0.518024176923293 1.12180147489848 -2.76273680674474
-0.156005790411364 0.107096132959899 -1.40280283715903
-1.20870642053470 0.362498707015768 1.38231617444179
2.25717447935375 0.988967486286596 -0.609882850976305
-0.378719883567884 -0.521891448886521 0.948977072207311
-0.593824681075779 -0.247584082839933 1.75359496370038
0.269382955201695 0.350257594106339 -0.872731837192415
-0.161360534624682 0.600755316919910 1.68221126547914
-0.607382300056284 1.63392843000799 -0.957913839848893
1.16386402516287 -1.03335384608296 -1.57193338075737
0.391744095221727 -0.408189184734871 0.402122969111623
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-57.1301251010509 -41.0795751903441 -103.484643190182
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
62.5022619440279 15.4204959737779 45.4092403943571
**************************************************
Configuration num. 79
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.438376509028374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18705119138868 1.347403455383507E-002 -0.105408273614846
1.040115540855806E-013 4.25230906560577 -3.821477224459049E-002
1.392424168879544E-014 -2.507509587670057E-014 5.35750976730837
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.62970379091258 3.51587806625563 6.188989601186042E-002
1.52823688815516 1.33586029897144 1.34660220850916
3.54970452364213 3.66651767544470 2.67835820766902
1.51890526239166 1.47785436293595 3.97387382961212
0.545050540934232 0.608057236243601 8.251333310829111E-002
2.73354669007647 4.397107890443448E-002 1.38853035661221
0.191486820768175 2.68985739599716 1.44874936165010
2.43405498224987 2.07721883432587 5.065492540064111E-002
0.659341880951277 0.620523125995161 2.72796759687501
2.72006540936452 2.513703057761382E-002 4.11370730826265
0.285879028598225 2.78651135089672 4.06226302256767
2.33336532158908 2.20350546458308 2.61925535125666
==================================================
Total energy (eV)
--------------------------------------------------
-91.6481429236919
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.247817541825950E-002 -0.543342971798267 -2.02537030323225
-1.23625070710404 0.955632806770258 -0.488948896456852
1.56794150282704 -2.65939068821888 0.965417218178854
-0.463322379593205 -0.309723816881636 2.00240680405689
2.07072970111410 0.769518010635349 0.121576239900017
-0.800230813139189 0.456944205476565 -0.248717644869846
0.982922732335224 0.656011058460320 -3.808170906681657E-002
-1.49474141688216 0.988670640312430 -1.30440095430391
-8.016256080713932E-002 -0.128022405827933 0.239098036290965
-0.486564689927586 0.533679279426509 -1.22926893247595
-0.245293174305116 -0.495846000786046 0.549025463604829
0.206786195342321 -0.216555400031669 1.45758133722649
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-49.7123227511640 -51.5550792287878 -18.6520537353660
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.8164339219310 17.6046035714853 62.0756569267736
**************************************************
Configuration num. 80
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.438376509028374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.16586456793988 -2.892900663177271E-002 3.015499823854656E-002
-8.514221917045000E-014 4.19319014547114 3.887936535004319E-002
3.345809834605337E-015 -1.970484951732207E-014 5.46278693626828
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.64381692329436 3.46231272862176 0.132975860904342
1.54891154649067 1.30640990154519 1.42288534858592
3.62272662445281 3.39040131793682 2.83831488518435
1.60464677970082 1.35086242132773 4.10064977100962
0.765498138943827 0.578369946322746 6.543707437675252E-002
2.85177458324782 3.255406860590043E-002 1.51374297720762
0.281304636496385 2.62653491095307 1.56226436236896
2.30632616460949 2.19226553802410 5.43484263295266
0.793249880960043 0.535141494347274 2.82125119666750
2.91851219528325 5.466080870076949E-002 4.09923989169967
0.319901581941932 2.69299672991814 4.14153531751973
2.32952610025919 2.15782861385292 2.70921870019072
==================================================
Total energy (eV)
--------------------------------------------------
-91.6523694281568
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.561960348741434 -0.863651091596863 -0.816571460964355
-0.129972226605088 0.748402519202354 0.187834259851464
0.980904147295479 2.895146768445457E-002 0.955681257970777
-0.764099323512401 0.166318348022027 0.138266823187419
-0.522512272658407 -1.06230315515113 -4.120339163717265E-002
-0.477170847830313 0.926617533295340 -2.60726648498148
0.146098983912142 -0.146874182197865 -3.34459338387352
1.58559511704463 0.213751516501554 2.11080412279377
-0.595155175279504 -0.471290938567398 -0.971349352274125
-1.78192879634743 1.23033174624850 1.77694960490548
-0.204795396236078 -1.12087499462622 0.948972621237920
1.20053861280099 0.348601874556189 1.65758038502287
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
37.6858341024837 3.364642799779616E-003 -134.773836825479
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
23.4260984443540 -15.4092728438885 -13.9726126734077
**************************************************
Configuration num. 81
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.412869528442505E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.15760813542037 1.547533779455513E-002 -7.712712267247862E-002
-2.073905602320982E-013 4.23773367195104 -5.346307213593993E-002
1.468594641826716E-015 -2.820346621461745E-014 5.38073983412802
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.88202549158215 3.36640814935738 5.14741720897033
1.81347305965907 1.16461627177525 1.13376434020646
3.89347284136516 3.31254456390607 2.44484540601435
1.82547303937197 1.23045496100064 3.86718674433796
0.876414529735105 0.442098795504124 5.31502050468090
3.05724981352482 4.15340930245994 1.04828892110113
0.597894958964262 2.60850091459077 1.06889299519659
2.56610330268103 1.92294574610521 5.10956900515160
1.04460334449053 0.427986045912449 2.61620879119116
3.04282097253081 4.19099730370371 3.85773827180423
0.519774174386699 2.52208513603032 3.84647724806265
2.61891558352741 1.97440354225586 2.44027336199962
==================================================
Total energy (eV)
--------------------------------------------------
-91.5196730764346
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.166485474860137 0.146438853070313 -1.44069502183285
-0.488178965055198 0.506998955495249 0.758421660079324
-0.285512511478748 0.752670997725707 -0.361062491501747
-1.44959856193574 -0.976318757664433 -1.17176616138509
0.779975180108014 -0.195460360457791 -1.86567021500949
-0.356916201440280 -0.731000046392385 1.87730564194437
-0.246136812716484 -1.31883386492410 2.70983686457158
2.38951514060866 3.11055715389522 2.62767080488774
-2.02292651792408 -1.34979440510310 -2.02997039650979
0.628244268344705 -1.81425164816000 -1.49603237792909
7.704524949932670E-002 0.238621413051107 0.169369655345920
1.14356916327314 1.62625407774020 0.221308390927371
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
49.6626624706147 12.6946566098001 4.15363209005200
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.55132816763994 50.5768373747193 87.2047572944493
**************************************************
Configuration num. 82
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.412869528442505E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24072953310783 2.001910355064912E-003 0.135784679872467
-9.753193601961748E-014 4.21289159643215 6.743436744904689E-002
2.324370945665385E-015 -1.277915712861466E-014 5.41143009374354
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.397457070217425 3.41320139264345 4.93142126186405
2.35271176752843 1.37204185010919 0.911469418437786
0.211442373554772 3.39189866402307 2.11636719996561
2.37268022913301 1.31201545490688 3.61800244958395
1.51929959196221 0.466435915422932 4.92555770911013
3.63334919762268 4.20002955191313 0.992284652304462
1.01792601410713 2.52094698655232 0.877822927320349
3.06760278550989 2.11353932361901 5.00152945075764
1.59871329295110 0.461224684776384 2.15668297090377
3.66362608402943 7.566513883341854E-003 3.62570918211266
1.00286143983365 2.55552261632925 3.54579506655990
3.09853308830155 2.18507946919036 2.24313430281668
==================================================
Total energy (eV)
--------------------------------------------------
-91.6912340197878
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.07590831459581 0.754419600543728 -1.52385648455560
0.111390612265130 -2.02440854771155 3.515487699515200E-002
-0.564874571201621 1.08575644711111 3.21869553739751
-2.385201612233100E-002 -0.939249180003654 -0.835687340632186
0.574288114898173 0.214107134506981 -0.127135763380106
1.06363208232696 0.249749158691049 -1.16251836140968
-0.232112300595547 0.538741110876888 -0.662948743463413
1.55659301307793 0.876845077424339 -0.657248855956710
-1.06096984267138 -0.330999211352514 0.960563450661380
0.344724242459265 0.185116442030293 -0.298100123209294
0.462699396490516 -0.263879194137354 0.178119155762927
0.836833173289022 -0.361652591302431 0.881267887315150
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-52.6074567170953 -51.3272650328609 -100.067522839644
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
28.2009333191543 -45.8083043453482 -86.9772445828975
**************************************************
Configuration num. 83
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.412869528442505E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17967565960358 -3.217589529398124E-002 3.407820010452692E-002
-1.598366576028084E-013 4.27589416685783 2.511616147140490E-002
3.110365730221788E-015 5.523870184686843E-016 5.36623562214020
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.155637969473778 3.67192444706717 4.99544782532188
2.35519697742618 1.60075316798541 1.01683518529803
0.247782797091684 3.66667961864511 2.32811691168515
2.25830489050481 1.47678613023209 3.57587613565544
1.46110600431246 0.678314991752726 4.92970503693467
3.45523107011795 7.207040909402693E-002 0.975986134525890
1.06505859525477 2.87986253027262 1.01287454121660
3.19166789629899 2.26753692121787 4.99649345968892
1.35919150161370 0.857684313938239 2.25425434061699
3.46421404722535 0.108429043962312 3.58263018362898
1.03794205285983 2.88034790534709 3.65866099956875
3.24928922693631 2.25525007409057 2.40122509860764
==================================================
Total energy (eV)
--------------------------------------------------
-91.7598349175814
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.661154693524710 0.180323560574171 -0.390870365248668
-0.579766047470289 -1.11399093896868 -2.05590328289508
-0.785897084934799 0.365270272973336 -0.417939792816266
0.319351962504487 0.172436604468765 2.94234692446611
-0.302645961980268 0.973166575219412 0.674873661158964
0.755521894979855 0.740984955393235 0.296362732963446
0.296516376416094 0.386213029954825 -0.804211343459935
-0.819442886878105 -0.310914279419621 0.380593183031644
0.603705201477638 -1.39761667167352 0.162627857539693
0.681315911365095 0.143114900639032 0.946653506177539
0.741043862190962 0.134237164127289 -8.534246313592047E-003
-1.56743125385623 -0.262716928843604 -1.73102060994189
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-101.995830109874 -91.2401142014238 -45.3150138656972
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
27.6858852768959 -11.2757995692149 -28.0332961100103
**************************************************
Configuration num. 84
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.412869528442505E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17805419596922 -2.617520739798450E-002 2.527992480707166E-002
-1.602876606243616E-013 4.28279624542221 1.394762394628644E-002
3.062809227988738E-015 4.253310062775435E-016 5.38520944903028
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.197940229223682 3.68079513438324 4.99761575018488
2.19527274196848 1.63374469983382 0.857556530798948
0.189273061721287 3.71544855583515 2.31315170102974
2.35442927107009 1.43440810955468 3.63207657635778
1.51037363201703 0.833532064148826 4.93342269756604
3.50060614015626 0.108533164652526 0.936119225137083
1.12127028583469 2.98408881211963 0.932783610371801
3.15334041985016 2.29715624541599 4.98065112767105
1.31746332063388 0.827904874842767 2.30008939324857
3.49370164549920 9.742394588072908E-002 3.65668579501996
1.05969590053139 3.00343045444952 3.61992006123550
3.11626267942018 2.20409749861417 2.27482691171034
==================================================
Total energy (eV)
--------------------------------------------------
-91.6715731522754
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.190798155441148 -0.115181775367097 -0.538532230824278
1.24738864091093 -0.781243920988179 3.11588727363502
9.072540106972732E-002 -0.177575222762948 -0.850397600950051
-0.185754875043642 1.40806148006291 -2.02876106427864
-2.90760255135991 -1.86612793472522 0.831532887849614
0.220595016319227 0.337284650559616 9.540220845713764E-002
-0.924217891801941 -0.208321858261853 -0.138380149316884
0.985680675467372 0.459199021778673 -0.396867230317111
0.939317275439236 -0.255469100009926 -0.716051290113576
-0.558009597384725 0.986044959660314 1.904195804079315E-002
0.333590371831487 -1.17180758950135 0.657708368456834
0.942286866188484 1.39539110948409 -5.227753615130118E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.01755831208676 -20.4421284685623 -90.8288750691151
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.551519462483554 -9.19266118708409 -27.6559034128507
**************************************************
Configuration num. 85
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.412869528442505E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17956989415825 -1.819431706400710E-002 7.999224940631447E-003
-1.593236700549105E-013 4.28015650125052 7.919431485955220E-003
3.071046208393798E-015 2.595931442302261E-015 5.39969751947886
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.156769124263147 3.71689490888632 4.98512542269049
2.19041942474272 1.60317661377420 0.864108583627129
0.148006106608777 3.67374380658239 2.29262360387828
2.33859319199555 1.50293579223617 3.53394012574451
1.33119490627438 0.699344573310702 4.96630835639394
3.49407357563667 0.167266494343928 0.959545731496820
1.06895227646758 2.98504113450598 0.892170985999086
3.19870896510717 2.24774981129113 4.99274512037779
1.40432327664619 0.802660236283797 2.29809244875076
3.45069051344281 9.809210502365863E-002 3.62964799032895
1.14536704404269 3.02681764923504 3.66042234927224
3.12367560240674 2.32422647629689 2.24035658752529
==================================================
Total energy (eV)
--------------------------------------------------
-91.6801278454245
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.309967070580844 -0.522762809809795 0.119911700631256
0.155850043646302 -1.15685739047963 0.368842473611320
1.03298020634574 0.267040940750469 -0.289206546817422
-1.14976521211966 0.342310913988281 2.38998679256157
2.27185146866513 3.05829083313250 3.814681413514665E-002
-0.352754370355792 7.185291732539435E-002 -0.366063064073685
-8.013616730425557E-002 -1.27428941309863 0.998989261403653
-1.00730927505569 -2.268214352925119E-003 -0.962169868150976
-0.402135120182366 0.107968614981449 -1.18689770958387
4.143401242040722E-002 0.955860944180381 -0.228506730122979
-1.35941547739632 -1.68476005494376 -1.04872660453104
0.537223778560075 -0.153965805561880 0.166438532495444
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-102.743549338090 -85.8510075333067 -109.773546354981
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.1351471024702 -10.0292657166825 -6.00558786071560
**************************************************
Configuration num. 86
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.386680282584798E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.19372156041075 0.100899813808904 1.458621525758974E-002
-2.627071770443639E-013 4.16542212221615 -6.497786185057547E-002
6.666265287382537E-016 -1.550980210645713E-014 5.41568234768220
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.180387355325346 3.45369380902695 4.83744970892549
2.29597491790309 1.37431841333703 0.844493925587422
0.141187582824272 3.41666286989018 2.17836282649913
2.29732439266001 1.41119458319136 3.49396477886253
1.43012045984160 0.582854129781935 4.85917706360302
3.59284473941463 0.244433540598168 0.845342956832800
0.956427000628783 2.67743776620442 0.774212151439934
3.00510584666045 2.25208653126478 4.89533619663722
1.62284981936521 0.402977938768730 2.17302247186815
3.61236526572199 0.225766993470149 3.64064529856131
0.940560149550490 2.57040152294991 3.52697389769792
3.02829832441601 2.38705706843995 2.18497380808753
==================================================
Total energy (eV)
--------------------------------------------------
-91.7421086468721
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.371173194957206 -0.273134522063885 1.31225925884560
-1.10759844588149 0.733609073368424 -1.78895507299010
1.11003186443156 0.538214841089772 -1.08236286307368
-0.773068271896846 -0.142040073227066 2.00994199566512
0.967335930307589 -0.308142994404627 0.607882920792533
0.538582910483639 -0.406269166214932 0.738013880991675
0.107406823214107 -1.39207441609254 1.22741515504680
0.953868305507114 0.805337468180882 -0.343838744890948
-0.976201416883001 2.48839092284076 0.673639139345223
-0.266780888719507 -1.445429856261075E-002 -2.21208765174225
-0.319999413809220 0.408837922195734 -1.08896598998278
-0.609754507183553 -2.42324233340852 -4.702897555971999E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
21.3598229432100 -43.0383449764598 -86.6476911307828
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-86.9680863083931 29.0451235056504 -4.24817002729634
**************************************************
Configuration num. 87
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.386680282584798E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.12539384608175 9.974340854387000E-002 2.027049773261276E-002
-3.200227559277119E-013 4.17196287465518 3.194056496083757E-002
1.775506844774821E-014 -2.901229089764585E-014 5.40274867807094
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.321872974183436 3.66128840486419 5.25154892790752
2.35379445355011 1.60775765311645 1.33838055399085
0.315345846035255 3.62169409370046 2.58839870449171
2.35467439820587 1.62189308746089 3.92162057712598
1.48776120802786 0.792773713523232 5.18854393143809
3.62519369722753 0.361836842060559 1.18142114744537
1.19291524629087 2.91858717500690 1.25453338955590
3.31734851125042 2.41604396251111 5.24614617405865
1.48319002284917 0.846193940064026 2.55898131075305
3.53962255921720 0.317670759695193 3.86516724502187
1.19691631666018 2.89533293561846 3.95210282217742
3.20619171305383 2.39097754043948 2.60435950579674
==================================================
Total energy (eV)
--------------------------------------------------
-91.8732624262193
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.524432296001224 8.643780248040496E-003 0.397161102052846
0.928225258736583 8.736038080059828E-002 -3.99894059568233
-0.446513161419361 0.616370862158999 -0.436265696491651
0.796913328037039 -0.405536784129734 1.62757880286415
1.25033358109310 1.03443957314609 1.43865637617396
-0.652244898706406 -0.335219926977980 1.00983851746810
-0.198169324083005 -0.247281031314699 -0.356592760228804
-2.04432066829298 -0.944120429411921 0.836825252545222
0.144743257290203 -0.575628902139418 0.565205859518955
0.956634604508132 -0.429200860931865 0.263652864824757
-0.792690843284780 0.616990719993363 -1.09446179355046
0.578701592375132 0.572329699846680 -0.258458171242636
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
20.2269990986842 57.8926585142844 -1.56895867291506
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-75.4498289167833 -23.3246803226573 -29.1531234310803
**************************************************
Configuration num. 88
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.386680282584798E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.13676720019227 0.153574037129911 -5.508887177708111E-002
-2.760323994040698E-013 4.32093975458541 -2.151899432860323E-002
2.284765891473445E-014 -2.632073741552692E-014 5.28078363089120
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.361753391235765 3.91188263808711 5.07511607524246
2.37558340495135 1.76544716692298 1.13928210758625
0.291433841457881 3.69115326343770 2.45421216039070
2.46965019923664 1.69454105131724 3.74348320232951
1.59125954520612 0.939086544825073 5.08638264859324
3.68357177495573 0.390008828285105 1.05128086192317
1.21888540240161 3.10509617026808 1.09859317136049
3.25578740419088 2.59675605130771 4.96001877754046
1.58181750298140 0.972719304602241 2.44963836745058
3.59561258003704 0.405612549608602 3.65523054764991
1.21504587203220 3.17971204728158 3.79232751256871
3.23883382282372 2.57852726701060 2.38668004904635
==================================================
Total energy (eV)
--------------------------------------------------
-91.7213155677309
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.445507378558736 -0.911190374628946 -0.797562568129305
0.412964988237917 -0.274300792242612 -1.82364057266663
0.361225011616363 1.48022864222654 -0.929907663556827
-1.13950199086246 0.969508306504866 0.264092366735287
-0.193467717811760 0.301180588524812 -0.187964858754483
-1.55416293802121 1.41708884220296 1.44004960300725
-2.325746486821471E-002 -0.686244044091456 0.454614596267941
0.246730728815293 -0.670905428296532 1.74097031484114
-0.251278688979975 0.102017184465232 -0.301281461703292
0.786048000002842 0.123609087984376 1.10473976058218
0.281708396532559 -1.68473266625838 -1.14826713555031
0.635568651113717 -0.222350980754040 0.189038230209180
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
77.8282899093877 -50.4126143632351 75.5407755066568
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-118.207986100574 25.9879963580277 29.4299592347176
**************************************************
Configuration num. 89
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.386680282584798E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.14642839997307 0.155812421949385 -6.692127457311227E-002
-2.757516386572701E-013 4.32182955685601 -1.045967751008448E-003
2.301696139519306E-014 -2.758867571143910E-014 5.29137026722567
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.328710466103150 3.87096113384039 5.11314802509284
2.38478674492220 1.76410528545288 1.10997717923608
0.283081920479556 3.69716072989871 2.46558555566602
2.47207502390027 1.72421475211865 3.77561693876280
1.59528300281822 0.972695851379252 5.04767590062893
3.64784712982637 0.420814052929360 1.14289572567245
1.18917484054319 3.10267890334556 1.09503656836044
3.31030708783577 2.54245021280435 5.11048139865957
1.59446973965744 1.00071356130213 2.45940711241573
3.61454894454667 0.423337385105765 3.77522323869450
1.27847506569418 3.14781214495157 3.79392131472634
3.28838594725813 2.55238803991572 2.48749680194612
==================================================
Total energy (eV)
--------------------------------------------------
-91.9323425025705
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.693101328570685 -0.217818750442390 1.818634589656172E-002
0.323986478484867 -0.427056382256192 0.431174768939134
0.699153989925389 1.41425600390425 0.882027723019190
-1.02948467068188 0.619113331253407 -0.135258777901399
-0.692937681970905 -0.477988306666609 1.41441927806666
-0.186964604501951 6.121446468045134E-002 -0.700224775484605
0.642784754687839 -0.397884437483060 1.01659635129241
-0.172967052235161 0.309486031097326 -0.259716866906546
-0.291964281130829 -0.307247844393262 -0.437527729745022
0.920546592614106 -0.800073225320592 -0.816735096793196
-1.18312691596740 -0.236680975218913 -0.252671699572280
0.289179623646216 0.377601656106802 -1.16131290442139
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
20.9355428827990 -71.1586955774048 37.3377955761917
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-94.8558530794972 -6.64735250570426 36.6718726660389
**************************************************
Configuration num. 90
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.386680282584798E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.15152225244617 0.139222624330360 -7.096178017239610E-002
-2.785252588646400E-013 4.32380350527506 1.976139916979596E-002
2.317539330032253E-014 -2.561695926469642E-014 5.29713274814179
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.336252187055016 3.88082103396445 5.16703689117813
2.48599660825873 1.71131380948239 1.13835562213843
0.307001937725103 3.73990267758704 2.43492153952360
2.40425437799355 1.76394772766575 3.79240729142615
1.64941159002242 0.975013349590411 5.13185523424145
3.60795266632507 0.367897890619829 1.09566658905088
1.22811968645481 3.08368119246583 1.16203558996222
3.41723475176200 2.49052236565604 5.13168893267861
1.57351411644443 1.01083101040124 2.43355864654838
3.72219132782577 0.423418276361045 3.74425425948976
1.31171581975303 3.15579283091511 3.79618769433382
3.31950307748398 2.58152235600754 2.36975384206273
==================================================
Total energy (eV)
--------------------------------------------------
-91.7281463379059
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.45019647107591 -1.27337062337620 -1.13326897999275
-0.614063223203305 1.02129975701204 -0.237432662371797
1.13547936794275 0.757513107222751 2.31640827627068
0.856750584945328 0.176526600819037 -0.479890990702375
-1.12466910991342 -0.720677569678376 -0.407483663796951
0.803266175788702 0.177509404143424 0.102589726648954
0.257363441732411 0.665411946300477 -0.796459947395183
-1.22704510306268 0.606009244274830 -1.18996707858388
0.499059407631653 -0.465381050275175 0.564101223865551
-0.982433778890299 0.121196411766123 -0.705661085769717
-0.836962905600268 -0.364009356148806 0.183276386266900
-0.215709913949762 -0.751598271655962 1.78225519427395
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-10.7044739928814 -80.6448439702543 41.4578599173497
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-92.9256352036888 -16.6227774733636 37.9196453847274
**************************************************
Configuration num. 91
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.341584241802098E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.10888483467614 -0.103953287756809 -5.184286695774677E-002
-2.631236237382111E-013 4.29273812310720 3.979682579341449E-003
2.053206571520837E-014 -2.783077953530575E-014 5.31152570775300
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.562757358252530 3.85845188265787 5.10410384381524
2.69841981211490 1.49915397276536 1.10167929528186
0.534892301163004 3.69950730507740 2.40671150601260
2.49972079153252 1.57861906998234 3.71167449856972
1.82560947827812 0.842594119678847 5.02272312365775
3.83426577357447 0.186155380750884 1.08233633911817
1.43043321318269 2.98257921719862 1.09137362791279
3.48106194295082 2.31226333317127 5.11638339774880
1.71029814003243 0.900148065828307 2.31458346493822
3.85804801417319 0.250220414103621 3.70116190152077
1.50423259506083 3.10661236893519 3.75007925965665
3.42364644645960 2.30444399911814 2.39462873913827
==================================================
Total energy (eV)
--------------------------------------------------
-91.5431989982571
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.198306532692309 -1.59889379656667 -0.641376063299252
-0.673543301865730 1.49998711548810 -1.98126255661453
0.595463920117139 0.799222473496877 0.814852851031902
2.24131445991645 1.45598799222074 -0.104544868137566
-1.84548852609558 -1.14389676182579 1.68872382091931
-0.140703268752443 -0.425923106730688 -0.417368497124591
-0.769033984514890 0.925950213449453 -0.164519608439659
0.542677536209569 1.01788804845137 -1.63774415144658
-0.323973703280840 -1.49102724218275 1.89949836089584
-0.176277182388399 -1.06994519089959 -0.196436928509675
-1.24856471893567 -1.33205134700048 -0.234554813537251
1.59933489604512 1.34064474053375 0.973259855054669
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
79.0831523166593 -27.9721217821398 63.0854995160006
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
93.9175428245838 -9.33369566290407 11.3504754574451
**************************************************
Configuration num. 92
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.341584241802098E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27037546266142 1.126121267741083E-002 5.645219940215090E-002
-3.909643258142857E-013 4.21964886073264 -6.962226971164084E-002
2.058533705938299E-014 1.525853226479074E-014 5.31370235951269
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.609517044727217 3.77536079777009 5.15592644111552
2.75409942051810 1.71001638262073 1.19407108692172
0.577413779775345 3.89258046830228 2.49369769112378
2.79017051858638 1.54557145713810 3.89486917455815
1.87514654031503 0.927102913823962 5.21799886064884
4.06774929272762 0.493166281344993 1.21384788594107
1.31553830435568 3.04499021195152 1.21136122570071
3.52981645919637 2.59131353065694 5.18283427770753
1.89214243720795 0.895256101392435 2.55390528037015
4.03497907762011 0.406828787864871 3.91916840502084
1.35548954688206 3.06618560773360 3.80311622517109
3.52715951176504 2.45991077407873 2.53522380715403
==================================================
Total energy (eV)
--------------------------------------------------
-91.8157286988826
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.488024874946430 0.130372724393705 -0.413803699657760
-0.392554580278019 0.729233337249767 1.04053274759832
0.410898787821930 -1.32201357303477 -0.525007803579625
-0.734917835956927 3.08684555561521 -1.19585879354563
0.530563342651844 -0.168885534941030 -0.169995640087252
-0.699174248988653 -0.439121712393907 0.561166412705093
1.78577725265335 -1.25328275427413 -0.731375153826612
-0.910779366889069 -1.26001341300258 0.108638049809155
-3.279184411974129E-002 -0.211576296370108 -0.237326715119384
-0.552344585598910 0.584571328830574 0.467167631083888
0.975921199775175 -1.04791349852909 0.616695385986726
0.106519747778802 1.15781484734589 0.481512060395661
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.1403920421103 -0.829172341902932 16.4047376005754
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-58.4405386392857 51.6086667491175 -37.2169985861243
**************************************************
Configuration num. 93
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.341584241802098E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30459191640774 0.150050139313159 -1.386873419201444E-002
-4.643621299253131E-013 4.18321674718142 8.863015355889733E-002
1.046142637211024E-014 2.374170790458000E-015 5.30518994878371
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.813069349610545 3.81585343983172 4.98717137251077
3.00685313548524 1.69999728676795 0.969378779519615
0.845448920981610 3.78058983283337 2.37159103027120
2.94402624265344 1.70815506787595 3.59168490019370
2.13364374130799 0.827430145891466 4.92252855316069
1.471346658782790E-002 0.453763759308733 0.940730888768741
1.42091850562860 2.83719702914090 1.05000977528857
3.67848704522302 2.59709716425131 4.98055352465131
2.15822815929386 0.774350252126112 2.35176683636521
4.30219825879805 0.534169042984128 3.55174111433181
1.53476721461900 2.85560418303622 3.67192968773332
3.63498403936825 2.51237775678241 2.33757960043285
==================================================
Total energy (eV)
--------------------------------------------------
-91.6990422682984
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
9.590652619076417E-002 -1.55158602993384 0.801214615361543
-2.03374377012194 0.312065003383359 1.424296774490111E-002
-6.920938702877100E-002 -0.544797438985749 -0.667154306367303
-1.09664438011840 -0.160186884498805 2.13437014106422
0.555265838835755 -6.961397735139108E-002 0.623451027004472
0.420566728802441 -1.49228545069189 0.348472958737107
1.52879967419924 0.660876833131160 -0.754567246647846
-0.184961639921150 0.214120416202329 -0.761787799521097
-7.130992784492850E-002 3.818896804096542E-002 -1.62727291155997
-1.969217652339671E-002 -0.344922989159900 0.899880951500034
-0.362252598069969 0.739013327065716 0.140013767057300
1.23994006686583 2.19135602518316 -1.15111162516487
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-50.9628420866649 -22.9807860246106 27.0201337990738
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-88.4364628379232 -59.4824700935978 -1.90442499192841
**************************************************
Configuration num. 94
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.341584241802098E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22098675452161 -0.142738771710784 2.024229726287465E-002
-7.955787556100214E-013 4.23663041354614 2.995069974491145E-002
1.183667222314828E-014 -4.393074816558844E-015 5.36379257596008
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.13495103496532 -1.324323704727942E-002 5.21762406379141
3.21064876177247 2.12398469010587 1.17163125331998
1.22457738792887 4.18414881236136 2.50820970807359
3.31840132129344 1.98815153039633 3.85719915522256
2.62360977045995 1.13455182981460 5.21101223401057
0.482587386718962 0.814679019103919 1.21757280394329
2.00421720142601 3.30119892391328 1.18292478501961
4.17918820184875 2.75472617179763 5.27193918148086
2.52311658220219 1.16106221097143 2.61687036381359
0.394635372109311 0.772000480111265 3.88611039167929
1.98894771494820 3.31805482215553 3.87841382963167
4.16391152174062 2.76869637117928 2.49325303072291
==================================================
Total energy (eV)
--------------------------------------------------
-91.8068472964660
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.27230006708568 -0.439449261970695 -0.988021127628949
1.15660860020694 -1.94548390877578 0.841948039594732
-0.103882467176634 -0.101001305990633 2.11837062645465
0.647480784835281 0.251252310240136 0.860355064770653
-1.65379850698787 0.257267292455966 0.742702664873644
-0.458624039482022 -0.176998116450203 -0.671628315477836
-7.622083475417771E-003 0.697997954298798 0.181344707971838
-0.594135943289083 0.733578562514549 -1.01985425333335
2.684298387686378E-002 0.449293843021038 -2.39716277141377
6.270264948644404E-002 0.386694520512651 -0.746835973052613
0.477232267408444 -0.247714903687244 0.161658562405970
-0.835442702513830 0.161172878384257 0.910550731124008
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.1735770634725 -59.6847632898751 -44.7724591582894
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
73.9685345112701 -19.3311619260867 -7.02352881432459
**************************************************
Configuration num. 95
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.341584241802098E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22963952403965 -0.114646112104827 5.620205200534953E-002
-8.785084741265806E-013 4.14432759301733 6.697562029741949E-002
1.791951216150329E-015 -4.293528056118762E-014 5.43038468102651
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.12979517757085 5.876458364916912E-002 0.137247208915441
3.27511450063832 1.91609228738608 1.60588921447825
1.21929573112540 4.08592720211880 2.83883210060009
3.23089956278629 2.09970855193435 4.35640812895198
2.44909815059966 1.18445143003252 0.240794603404040
0.375305661229525 0.784175249719972 1.47961121999208
2.06133395976168 3.30883319682557 1.51260002383542
4.05361165764277 2.86887555743742 0.291484987890462
2.42973758204701 1.21216417889925 2.87661394847965
0.277379482317584 0.829797787763839 4.20586622567414
1.85025855886045 3.17253621851127 4.29282376674417
4.09486592435871 2.71557820085817 3.06149833146468
==================================================
Total energy (eV)
--------------------------------------------------
-91.4046807654281
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.143311370075054 -1.52925561672662 -1.71208332172687
0.742396697354759 1.64148048563901 -0.165535934274452
-1.07019537785563 -0.229114370459604 2.31640962601234
0.365371169851732 -1.51600924138815 -7.907545406152586E-003
0.614743677008763 0.617745849678864 -1.13288543001258
-0.906954304911383 0.857967745659273 1.05937310334230
-1.56177287722308 -0.137806012483065 1.27416049500567
-0.321117271658870 -1.60711339665114 -2.162791791489624E-002
-0.355925296089765 -0.943096009828581 1.05288418275295
1.20234196449085 -0.675053359242544 0.669912684003489
0.999582977802077 1.91264605934717 -0.156991454467190
0.440286728061643 1.60943130837153 -3.17887050254757
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-49.2962131580399 1.61502460031393 -73.9323451751344
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
94.3751663807188 -40.6398973643078 -51.7969631520803
**************************************************
Configuration num. 96
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.325177326534828E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.21235846835362 5.940958310646716E-002 0.102313314942122
-8.359176204766909E-013 4.19888425173997 6.703868312155287E-002
-9.181288020084180E-016 -5.229521890832669E-014 5.34296171446555
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.22785265958654 2.596536130910994E-002 5.22272607202687
3.26744580740766 2.29434089358875 1.25101543197040
1.16941020758599 6.435907465518811E-002 2.46724875237892
3.34153070506951 2.21395499858011 3.88706426759290
2.60639663220081 1.47131315059406 5.15997872260972
0.358645592301318 0.890527963536241 1.08271240264847
2.07465659913727 3.54828982190321 1.20781937446288
4.16201737948723 3.11035249658659 5.26463371234247
2.48726059797497 1.43274420942557 2.54313440706797
0.397781190969810 1.07350598045928 3.76030436720906
2.05165686284519 3.52652169602861 3.93637395157558
4.05988218073603 3.04172632246175 2.58877497624544
==================================================
Total energy (eV)
--------------------------------------------------
-91.3879365609782
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.17862279546898 2.42328794901758 -3.32115315776807
1.12809714654878 -1.76530510103513 -1.71736820469200
-0.326751371590195 2.14466783976309 1.74471061312610
-0.558808156035416 0.684122233399733 0.374762435880225
-2.47483350130341 -1.42101439625828 2.38991769502561
1.03372198167677 -4.246451709155179E-002 1.39845579331572
-0.470251740173620 -0.401683593996582 1.33249172027367
-0.140964159621624 -5.229153998625355E-002 0.419077160653829
-0.457138124890532 -0.326359997101718 -0.907184308155275
2.36500685136192 -3.89009642345096 0.154189571375619
-0.912852326574180 0.462410320238933 -1.24941761926002
2.00526139074417 2.19224443424438 -0.615582051434376
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
25.3307761577890 11.8156559336476 48.2642003766430
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-44.5528446758735 -63.0565971322574 -62.9580874587813
**************************************************
Configuration num. 97
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.325177326534828E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20716435848746 -0.169457470767583 -5.490963634790961E-002
-9.088764016479547E-013 4.09793757786013 2.482261163607082E-002
-1.136207412499196E-015 -4.432593626925313E-014 5.47198065246773
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.19346552232977 3.581725275146902E-002 5.36291327908858
3.26310720368888 1.94158534663861 1.20167899275825
1.18995544213180 7.163763807210721E-002 2.64243977814220
3.41319576309819 1.92513507868680 3.90364079802880
2.51112752694828 1.18900917408193 5.29106703386979
0.499955757644288 0.918118036089428 1.23573787653203
1.92545002919316 3.14486719761586 1.28153752847838
3.98971225818149 2.78806603825930 5.32517663247130
2.62436535135379 1.05285493264792 2.58694929498265
0.486636491571870 0.912563925872797 4.02898887443141
1.86977924485652 3.22621964381064 4.02109366699380
4.08313068173593 2.85827600785361 2.65400960344008
==================================================
Total energy (eV)
--------------------------------------------------
-91.4990982410336
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.649219655105223 -1.99406977583086 -0.128141813753147
0.232068540247610 1.30587713280436 -0.296446450023662
0.828881102253377 -2.17080780006703 -4.048963365649740E-002
-1.58498510328854 0.989598480914262 2.07924584082846
0.298110061913309 -1.29230067325538 0.563577374926901
-1.00646989009932 2.127098861831302E-002 0.871074857988111
-2.619661658167461E-002 1.31226307802909 -3.045887647301354E-002
1.57063379609584 1.12182861857732 0.243523202608396
2.911178409798468E-002 1.24376155585420 -1.586061352544249E-002
-1.11883280550685 0.776460712134930 -0.868468466100391
1.26126646331625 -9.541752106513665E-002 -0.647208819610547
-1.14654101781215 -1.21571323918761 -1.73543409738715
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
46.5697095038463 39.2144201261813 -142.716929291209
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
127.644341513871 -13.4313226505090 40.0140732957808
**************************************************
Configuration num. 98
==================================================
System name
--------------------------------------------------
SiO2 and 5 H atoms MD (nPT MLFF, continu
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
221
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 72
O 144
H 5
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.4882128900000 0.000000000000000E+000 0.000000000000000E+000
-0.349800860000000 12.1830362800000 0.000000000000000E+000
-0.272603940000000 0.288616900000000 10.9053210600000
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.22766468293633 6.442949458889491E-002 2.814456164483426E-002
3.12903160548620 2.14726013913891 1.33449635207175
1.15394778437205 0.150062901628980 2.72979608508606
3.16074547224397 2.20035931309396 4.03091223087211
1.09136271293633 0.208737944588895 5.48080509164483
2.99272963548619 2.29156858913891 6.78715688207175
1.01764581437205 0.294371351628979 8.18245661508606
3.02444350224397 2.34466776309396 9.48357276087211
1.11106439743566 4.12544154731205 2.814456164483426E-002
3.01243131648752 6.20827231369252 1.33449635207175
1.03734749537338 4.21107507618250 2.72979608508606
3.04414518674330 6.26137136581711 4.03091223087211
0.974762427435663 4.26974999731205 5.48080509164483
2.87612934648752 6.35258076369252 6.78715688207175
0.901045525373376 4.35538352618250 8.18245661508606
2.90784321674330 6.40567981581711 9.48357276087211
0.994464108436990 8.18645372186566 2.814456164483426E-002
2.89583103098686 10.2692843664158 1.33449635207175
0.920747209872712 8.27208712890574 2.72979608508606
2.92754490124264 10.3223834185404 4.03091223087211
0.858162138436990 8.33076217186566 5.48080509164483
2.75952906098686 10.4135928164158 6.78715688207175
0.784445239872712 8.41639557890574 8.18245661508606
2.79124293124264 10.4666918685404 9.48357276087211
5.39040227130898 6.442949458889491E-002 2.814456164483426E-002
7.29176919385885 2.14726013913891 1.33449635207175
5.31668549762684 0.150062901628980 2.72979608508606
7.32348306061662 2.20035931309396 4.03091223087211
5.25410030130898 0.208737944588895 5.48080509164483
7.15546722385885 2.29156858913891 6.78715688207175
5.18038352762684 0.294371351628979 8.18245661508606
7.18718109061662 2.34466776309396 9.48357276087211
5.27380198580831 4.12544154731205 2.814456164483426E-002
7.17516890486017 6.20827231369252 1.33449635207175
5.20008520862817 4.21107507618250 2.72979608508606
7.20688277511595 6.26137136581711 4.03091223087211
5.13750001580831 4.26974999731205 5.48080509164483
7.03886693486017 6.35258076369252 6.78715688207175
5.06378323862817 4.35538352618250 8.18245661508606
7.07058080511595 6.40567981581711 9.48357276087211
5.15720169680964 8.18645372186566 2.814456164483426E-002
7.05856861935951 10.2692843664158 1.33449635207175
5.08348492312750 8.27208712890574 2.72979608508606
7.09028248961529 10.3223834185404 4.03091223087211
5.02089972680964 8.33076217186566 5.48080509164483
6.92226664935951 10.4135928164158 6.78715688207175
4.94718295312750 8.41639557890574 8.18245661508606
6.95398051961529 10.4666918685404 9.48357276087211
9.55313998456377 6.442949458889491E-002 2.814456164483426E-002
11.4545069071135 2.14726013913891 1.33449635207175
9.47942308599940 0.150062901628980 2.72979608508606
11.4862206489892 2.20035931309396 4.03091223087211
9.41683801456376 0.208737944588895 5.48080509164483
11.3182049371135 2.29156858913891 6.78715688207175
9.34312111599940 0.294371351628979 8.18245661508606
11.3499186789892 2.34466776309396 9.48357276087211
9.43653969906310 4.12544154731205 2.814456164483426E-002
11.3379066181149 6.20827231369252 1.33449635207175
9.36282279700073 4.21107507618250 2.72979608508606
11.3696203634885 6.26137136581711 4.03091223087211
9.30023772906310 4.26974999731205 5.48080509164483
11.2016046481149 6.35258076369252 6.78715688207175
9.22652082700073 4.35538352618250 8.18245661508606
11.2333183934885 6.40567981581711 9.48357276087211
9.31993941006443 8.18645372186566 2.814456164483426E-002
11.2213063326142 10.2692843664158 1.33449635207175
9.24622251150006 8.27208712890574 2.72979608508606
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4.43066135178191 5.14071301271154 2.97803619849227
10.0681111647991 3.31802001472353 5.12389650736563
==================================================
Total energy (eV)
--------------------------------------------------
-1625.29914535974
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.487928232965573E-002 0.325996907977131 -1.35637691492164
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2.32231737278127 1.59909204881516 0.694481858078389
-1.60604241701579 0.204722313280924 8.92201977907786
0.830142914390129 0.562546961145996 0.120525064443045
-1.43056514398427 -1.04967032976299 1.17411912777373
-0.398810788064650 -0.509874077661887 0.796119163553916
-1.620910966032461E-002 -0.211667625401724 1.23678434379671
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-0.742113855815061 -0.156259468346124 0.745964340032625
2.03748872937032 1.30229554086503 0.507190159376514
-0.887180492073724 -0.769721035540038 9.952138916469634E-002
1.29266983879716 0.152372114642436 -3.81836556562794
-1.13997072352593 -0.964533686379968 1.31370001865999
-0.493207085272664 -0.579790613231256 0.411350966058530
0.713602018087810 -0.829786205583489 1.10434274012847
-1.18580873553642 5.320123206202555E-002 -1.43234163897263
-0.633512499064083 -0.101168423076539 0.448816185245330
2.03320952332293 1.34958752680674 0.408689890702275
-0.741822468984248 -0.909578817529978 0.262383919889663
0.877118482778575 0.788656026495268 -0.147672691191498
-1.23123457169380 -0.969103625600623 1.34820282835892
-0.372776765572444 -0.255756998341255 0.783309148005165
0.125189076588351 -0.310891863366808 1.07077937903587
-1.24127211461858 8.513378627648557E-002 -1.49842165820127
-0.607322653450847 -0.108334776498119 0.512536738279522
2.09039146776852 1.56804641889963 0.489314452533552
-0.409972393855296 -0.917072594757019 5.519974201749904E-002
0.875926933684096 0.773291937753224 -0.154482586700290
-1.21192661325058 -0.951353384048199 1.29994356405138
-0.532348431226819 -0.719388667542364 0.153871299550400
5.640611147621202E-002 -0.200159375348556 1.12303377110192
-1.14089969704920 1.001988758752828E-002 -1.71129321518952
-1.51914877472480 -0.315858704665790 -5.609599065114797E-002
1.97893118184795 1.47986728460779 0.773605070889913
-0.834198357625331 -0.638453844082412 0.301664568444950
2.17401203349928 -0.548504065094373 -9.85275274429998
-1.32192679180464 -0.930710116973602 1.78358289261278
-0.591064291312701 -0.709994136698782 0.547973411016889
8.091800955308683E-002 -0.223761231028165 0.949671948564182
-0.890425225056594 0.113574509908999 2.02714077360850
-0.718504059562368 -0.162401994902025 0.595326799158330
1.95862565520879 1.27576820500263 0.504672195039418
-0.905544951036877 -0.762049472131140 0.298889616845459
0.825001309157090 0.769559191440721 0.100168142090763
-1.30934582587449 -1.05163263003817 1.25400229827886
-0.397430959005098 -0.403342825258084 0.160747264994739
-8.358643785347456E-003 -0.177678779446869 1.13398603525856
-1.22682895731216 -7.104035173407768E-003 -1.44444078232239
-0.649555533159467 -0.168539699905686 0.434760774662710
1.98989410623855 1.30543496296703 0.782387755133575
-0.560878404216446 -1.12839895576638 0.246960629520102
0.830121481628848 0.716644433643917 -0.181889112667538
-1.30277959221021 -1.09831851198576 1.37290751549472
-0.540386629399539 -0.573340467868433 0.564337445173203
5.167177256890879E-003 -0.200822577715019 0.970791071749592
-1.17294058613501 2.086860387941495E-002 -1.52817042622346
-0.658438476462735 -0.124396950902492 0.477094608290812
2.06175528533957 1.57456235993332 0.542296552619031
-0.949951051562183 -0.700479747306670 0.368921050799740
0.833936036266537 0.765434883792496 -8.387400663928056E-002
-1.20177303410543 -0.911973973201369 1.32750347106970
-0.556504299023459 -0.647991783424615 0.457318884824821
3.956487363647022E-002 -0.298675116505606 1.07453986835138
-1.21005647961876 5.808119637928366E-002 -1.44389803578536
-0.689330910434046 -0.112458241209835 0.477790848329038
1.94640400882412 1.38566007514377 0.558960916455191
-0.889933499593113 -0.783487346020196 0.254302509419188
0.833755782741871 0.826347572642536 -0.131723621496344
-1.29740117842133 -0.958384612480736 1.36606762485119
-0.566051013373412 -0.679554702930597 0.471466271821742
9.554858536686844E-002 -0.232677467535979 1.01026088122550
-1.18205442359002 6.868541014934704E-002 -1.53503250251817
-0.716588269099813 -0.180125970901146 0.462779837262004
2.01743395822328 1.40788101534792 0.550338223943351
-0.858778021131369 -0.777306818256083 0.333020866766118
0.870458628505637 0.734287281315779 -0.137208180265325
-1.25313809400614 -1.03163711981233 1.29273221752526
3.44256310857697 -5.07946671416734 3.65598045413836
-4.66912192288046 -6.12286874837963 4.57419906671570
5.66859068246824 -6.92776205433356 -4.59751825291776
-5.34066088549713 6.63058618678176 -4.04475677216906
3.85233301473192 -5.14975295651865 3.53688092668982
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
110.410671280336 162.557542126235 68.6826506091307
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
78.7413428950800 -43.2267238846380 55.9663571676683
**************************************************
Configuration num. 99
==================================================
System name
--------------------------------------------------
SiO2 and 5 H atoms MD (nPT MLFF, continu
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
221
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 72
O 144
H 5
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.4881448082162 -1.469348993859412E-003 2.742534945569419E-003
-0.349806312970653 12.1841170777592 -1.055351671828519E-003
-0.272611825172307 0.288625248353247 10.9056365005458
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.22721641946018 5.564904283092720E-002 2.203162436185417E-002
3.13213941921780 2.14521883350123 1.33486573647528
1.15873718626682 0.161608905267131 2.72745288339232
3.15989208193836 2.19905831554207 4.02646149421341
1.08569910531659 0.208579574516197 5.46792009921806
3.00318654224594 2.29448169865031 6.78817906660842
1.01256367447987 0.300942323604462 8.18461074307675
3.03044496447019 2.34658050012404 9.48114549459523
1.10115253012395 4.11551391154278 2.234008569334898E-002
3.02288254314843 6.22470469418177 1.33808352536301
1.04075414833089 4.22004779146736 2.71809649115731
3.04617802871311 6.25325262263555 4.03627979786969
0.971229635627657 4.27841836145377 5.48873570812394
2.87526901504675 6.35315897967664 6.78533362506705
0.899950520999824 4.35317331804430 8.17093781638756
2.91568045165246 6.40555791234275 9.47784126205894
0.988761181251159 8.17905321610667 2.740562808690361E-002
2.88853786968760 10.2678274065078 1.33124375967006
0.916253889634812 8.28242271331695 2.72340485490478
2.93091225295736 10.3199047083316 4.02414253884282
0.858129399810105 8.34327579542342 5.48092387267579
2.76185488648793 10.4191262251239 6.78995708771910
0.778548195438650 8.40827992498249 8.17314682558308
2.80016643507649 10.4778881709901 9.49014306583118
5.39146536784358 6.860392121315861E-002 3.311823082587070E-002
7.29329150212885 2.12944773956665 1.34539910098173
5.30214685587225 0.152825703042396 2.73734557731257
7.31167316964744 2.19134283957752 4.03331745780569
5.27011663666237 0.208519654031186 5.48468984126847
7.15432573992740 2.28009995147905 6.78725213031869
5.16843032173897 0.282227396531039 8.18213166042988
7.20297427905875 2.33704358415785 9.49207491350785
5.28185099941486 4.12499544044509 1.894668696800629E-002
7.17326638904557 6.19566985679518 1.32230263437587
5.21295147129468 4.19599290697316 2.72685429621857
7.21549264054886 6.26371683573983 4.03510231312629
5.13235172654415 4.28099370911208 5.48224955699028
7.04869733616041 6.35097428226956 6.77861100778250
5.06159435425146 4.34715282338997 8.16921200502638
7.06120332342731 6.40022307881795 9.47517085425451
5.13676486356775 8.19703424478111 1.638098744360423E-002
7.05898534878465 10.2542189347172 1.33499010310798
5.08450217250680 8.27377513557448 2.72033306987520
7.09354417324772 10.3073468350969 4.02562377397299
5.01556967798943 8.34416302132922 5.47160384648958
6.92967089874057 10.4071645452089 6.79002277064444
4.93867409615264 8.41859802423386 8.18708490027964
6.95822614160044 10.4672335959719 9.48233827705816
9.55525035902054 6.572587658042256E-002 2.187905740012216E-002
11.4597753958044 2.13767734946590 1.34254407492226
9.48827487155085 0.150216455343549 2.72259959027441
11.4861141500988 2.19135394568079 4.03193767404474
9.42745652068207 0.213511710600804 5.46531461355983
11.3233800354432 2.28908920290914 6.78081908419906
9.33766097906751 0.299776969881305 8.19174844582220
11.3640966909019 2.35718050995993 9.49157057754418
9.42438296566242 4.12479128879016 2.543829428343897E-002
11.3337325675765 6.20392322090761 1.33463716452166
9.36362344107308 4.19951741085555 2.72981618438353
11.3812892591006 6.26404550150292 4.03032044343105
9.29017889645320 4.28487276551420 5.48577687472676
11.2022417321374 6.35852132510487 6.78366297642318
9.22471781140642 4.36493303978379 8.19073476370086
11.2328010880763 6.40767859148944 9.49027173687701
9.31221604449069 8.18669604230653 4.016691146011264E-002
11.2251306371870 10.2742047685484 1.34897482672008
9.22979066099368 8.27582601706507 2.72608631212640
11.2473886635114 10.3363088515969 4.02580208625066
9.17164855963170 8.33363885577885 5.47347256685652
11.0976692850373 10.4163139909129 6.79388993170350
9.12077639561291 8.41376815178141 8.19502062818401
11.1247368797321 10.4718571398044 9.49947129419977
2.37969193493311 1.42277136320246 5.39596959457063
0.372612481363341 0.963432214686529 1.28164967569169
1.95417099424748 3.37366848887245 1.42127682584590
3.90277897541750 3.08107528159931 5.40707751319265
2.37017579899069 1.32997807800259 2.67083857950723
0.368841999575351 1.06301811658755 4.02531750059025
1.76393334901001 3.36250313124978 4.07092300120717
3.96582717569429 3.00191172950684 2.61525319770816
2.25150777684597 1.57884245156280 10.8410120267945
0.251198201848132 1.09988260756936 6.74520023904115
1.79894211558815 3.54438137733546 6.87205298034264
3.75343970544437 3.22100338940929 10.8429694435287
2.23743768126989 1.46308010344688 8.13110413799931
0.243062493820456 1.20978257841653 9.47993831217275
1.62813460860765 3.51440059350532 9.51438142576616
3.84731744896023 3.15359419637173 8.06601046118358
2.24900993267356 5.49871251684529 5.38453604633682
0.266088053621001 5.01111194274347 1.28016466972317
1.81619405525784 7.45725590853819 1.41151270651209
3.78657973829502 7.15038920335161 5.38606324980605
2.26607866400052 5.40682646803006 2.66415225946006
0.234165962039595 5.13091663467876 4.02439505409637
1.66442469429317 7.43124845588772 4.07429680151494
3.88588537474632 7.07696824524957 2.62335711192320
2.11683457940541 5.63862127360615 10.8593618681499
0.139225755756363 5.15937042989511 6.73933443906028
1.69291827165572 7.59460931795525 6.86204707331310
3.64278593124976 7.29072634279904 10.8282872604089
2.10544679406336 5.54781152754827 8.12013217800897
0.120000280994194 5.26689227450030 9.48861593979429
1.52408265034126 7.58017335925534 9.52114765925935
3.72050425221115 7.21005033127356 8.06620101502447
2.14183242938420 9.55385906889750 5.40232136188316
0.140884874392145 9.07224435562205 1.26971986538307
1.72920132220411 11.5334845902249 1.40838413111857
3.66340369630790 11.2098842875850 5.38846155421738
2.14409917410582 9.46448849040569 2.67424058891703
0.139881747381810 9.16202746925542 4.03277656750725
1.53636256477261 11.4956399579247 4.08191070464203
3.73551060135086 11.1287252083283 2.61741111243515
2.01293059782651 9.69402230677178 10.8645043949152
1.531988290693109E-002 9.23360432624304 6.74313605644116
1.57615051257943 11.6763876714642 6.86446695640777
3.52325089682686 11.3200160797033 10.8357947123320
1.99955472960503 9.60291735433369 8.09064525858591
-7.075413877996004E-003 9.30382296786391 9.47384235114952
1.40233135640358 11.6391345712274 9.53059580184933
3.60908852677987 11.2749058868849 8.09287938725892
6.52945785866541 1.42777189320810 5.40340172940393
4.56647761055366 0.933645871905510 1.28447145600796
6.12634567679805 3.40219657127023 1.40587210681874
8.04880973621372 3.06867673718897 5.38278608921768
6.50962255354388 1.33238420063934 2.67810528687558
4.53844117030132 1.08248063554992 4.01916064790781
5.93664350198915 3.36451871576988 4.07516988796354
8.12635969988369 3.00744569119875 2.61247544131060
6.39921601435363 1.57412261068585 10.8510831111468
4.41538454404902 1.08697179423804 6.72276941539295
5.97154972782538 3.55953553665653 6.85130677563196
7.90560710895625 3.23033960391498 10.8479997736054
6.39403601780931 1.46785820199493 8.12680793878102
4.39098492136978 1.19955298165411 9.48708867884764
5.80575374444136 3.51511293064135 9.54252703116378
8.01074581660459 3.14246156252495 8.08078746065606
6.42908265125333 5.50342762158443 5.39757761318182
4.44100737150476 5.00370830504282 1.26018536209114
5.99640246090162 7.45925177049231 1.42579609412602
7.94677345437645 7.14262056798846 5.40258170095198
6.41528956952568 5.40870159478441 2.68041828059512
4.41182951611989 5.11819778331810 4.05366028740524
5.82806964294462 7.42724555428972 4.07239857574294
8.02708587186257 7.05862359429455 2.61946109988211
6.28148913477155 5.63884601719186 10.8468128864096
4.29578149672732 5.15015169294260 6.74128045290308
5.85122865552136 7.60763684809601 6.86340274292448
7.80690076697999 7.28407090322024 10.8281834757053
6.27823402530128 5.52909530173980 8.12347888865711
4.27788015177619 5.27490190549841 9.48235802828937
5.68464703112555 7.55781882139529 9.52645638441819
7.89040668687680 7.20777802329190 8.06543226061984
6.30183321050033 9.55308368569526 5.40487689144752
4.31411241677113 9.06380073381568 1.29089304397983
5.88488245571947 11.5182573303985 1.40398315565708
7.83229164201100 11.1947029130376 5.39364474039156
6.29864418758838 9.45020792848757 2.66624914236931
4.30178739842432 9.18774347058749 4.03890498972110
5.71360026309440 11.4908395880077 4.07507113822462
7.89794145633234 11.1279823117287 2.60421068728155
6.15699451545582 9.69758206294684 10.8429035930520
4.17516930519156 9.20170762066144 6.72904930114748
5.74098600184987 11.6628362177454 6.85917064211052
7.68729139407700 11.3377346406899 10.8476618618690
6.15977204198585 9.59846950049261 8.12533606668781
4.18551182610229 9.30236123169683 9.48751061518404
5.57075586298698 11.6260619998805 9.51934364739625
7.76651752780695 11.2681480302476 8.06924260023158
10.6710694508060 1.41736624820612 5.41515978608016
8.70343883555965 0.954808909164097 1.25385262575237
10.2880652420382 3.40514512144310 1.39232947336429
12.2069432417281 3.05934200113112 5.39273626128784
10.6805783243630 1.31114298621414 2.68313474555384
8.68871797836346 1.05615643452309 4.01266677134641
10.1189014344173 3.36261722254624 4.04936273168292
12.2882445215528 3.01924574648596 2.62482944513802
10.5591956250074 1.58909600611415 10.8530489287912
8.56464977531469 1.08550986593058 6.73389616178359
10.1532497951065 3.53434978811009 6.87189984684897
12.0734510769772 3.22612191792925 10.8486630382035
10.5611424764790 1.48537299690246 8.12455541028416
8.55895286768020 1.19824506288981 9.48810136910704
9.96615840250085 3.51604085581325 9.54037930800121
12.1653135315041 3.15311834885813 8.07173660390255
10.5911354275126 5.48895707122620 5.40510146461927
8.59009427805733 5.01527483577733 1.28766033612733
10.1625649232445 7.45407158048204 1.40837040621336
12.1032359817562 7.14111337771970 5.38698232669690
10.5584499174301 5.40403347987695 2.68200370259174
8.56892674995960 5.12098648825577 4.02032153712091
9.98934708349306 7.41804888433273 4.06625722718327
12.1977233543118 7.07235091147367 2.61475438966306
10.4448306032154 5.62746808514931 10.8625942365734
8.46905459146316 5.16402625825132 6.73536067982037
10.0036899184179 7.57663932816831 6.85060818602693
11.9692299098819 7.27369000876907 10.8372850606226
10.4290852095386 5.53176770070170 8.11498970955786
8.44968248992595 5.25787569898519 9.48923224975361
9.84613140627384 7.57579413609489 9.52595739708118
12.0461312185004 7.22467594809352 8.08652568838312
10.4606085982549 9.54981072079646 5.40637969693431
8.47655376641086 9.07563336137896 1.28214094853710
10.0490301256992 11.5193474160683 1.41280420715827
11.9806882749707 11.2105392567216 5.39581129529875
10.4650739407013 9.46590322442074 2.68501593762434
8.44879271651813 9.18033417142510 4.01946494049178
9.87240697703196 11.4734605650634 4.05554921593907
12.0680478423963 11.1160799044841 2.63697114717992
10.3397254587716 9.69384595238392 10.8502475785631
8.35061603598391 9.20696382085765 6.75376047213639
9.90174865118347 11.6735884756576 6.86344622597016
11.8573276168802 11.3497844235822 10.8557686956691
10.3260442266145 9.61125239147058 8.11624986172723
8.31447823698279 9.33875369667598 9.47817842175886
9.73220375192296 11.6230633875759 9.53338596454438
11.9284048024225 11.2792988332430 8.07555305574279
1.84364040251331 3.17365245811567 5.27503913424246
1.80582722153004 9.34687956198980 9.40267159688541
6.12483461942430 7.10047363024922 0.220076570026801
4.26883757653208 5.42365176131613 2.81160999529994
10.1886821831744 3.18866047710167 5.30572766412890
==================================================
Total energy (eV)
--------------------------------------------------
-1635.24560916700
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.223692710254872 0.847426561370155 -1.24694810956527
2.07071181819486 -0.195694344136303 -1.48362265221540
-0.832123364366976 -0.680647411896617 -0.488813856020853
1.34430139260041 -0.300948739130009 -0.163794590898983
3.324171502503276E-002 0.143988320162963 -0.560906270666520
1.80708693859693 -0.230150222721861 -0.443826564175482
-0.571692805289996 -0.257954049187470 -0.535551908722554
5.895236482573592E-002 0.540516226687330 0.223746376186512
0.257771363422442 0.561393924158027 -1.30658648629500
1.47590763729263 -0.108074157239176 -1.91626363430833
-1.25242918558163 6.838446980875285E-002 -1.11739010560899
-0.966228182426888 1.93376506696605 0.989295288137238
-2.64276399267650 2.95909191933936 0.262980679224677
2.18628572624758 6.464079507458241E-003 -0.765066767267782
-0.654681805317524 -6.335190427533552E-002 0.203593853746336
0.149389423161809 0.193893153783059 0.185083953492388
-0.206815288385205 0.445255672047328 -1.03246624975699
2.10449345294828 -8.293274448264328E-003 -0.462540963792382
-0.378843139025811 -6.447902343406677E-002 -0.111016470985513
0.158127144443619 0.431710557533442 0.645271990894854
5.229727829011960E-003 0.353781438691371 -1.30446072316608
2.06575963984368 4.255982692769635E-002 -1.78332869249846
-0.882118686992233 -0.248299790001331 -0.948275642866188
1.02303403749112 1.06531375447799 0.491307994457504
-1.535806030491262E-002 -9.071794358702523E-002 -1.52857245878301
2.02293535060752 0.109952159205462 -1.36297861941494
-0.390378012918653 -0.579643244760921 -0.614030125270729
0.471714518029502 0.571600760899992 0.163154083530855
-0.431803828475336 3.685791578871278E-002 -1.36828228792611
2.16840324672335 0.192188660460480 -0.619508863213594
-9.661274411530540E-002 0.226528685511792 -0.273673447595860
-2.562457630875227E-002 0.692388424800981 3.552009818080463E-002
-0.329427555431515 -8.924969623083991E-002 -1.71582375365921
3.36222982995617 -0.732466611626086 5.972160812224452E-002
0.669500882074207 -1.60999704665922 -1.17231385930081
0.193054620334481 0.774635919739431 0.159690232950092
0.582639434177172 9.748703215901465E-002 -5.973973188958376E-002
1.66166040025836 0.410399075059828 -0.430675509218050
-0.474771179588540 0.273331674218387 0.163264643232206
0.624976065166581 0.587675471425705 -0.441960158115452
-1.24444751834622 2.14748643056819 -1.92491541577045
1.84363189083796 0.474679338867505 -1.28456253741475
-0.535092233369841 0.721476445031791 0.828498608803592
0.137811915804263 0.985060540093165 0.426814712616546
0.182699438314995 0.161595774983913 -0.769026538471753
2.02877182103929 -8.492023126275147E-002 -0.830389816612779
-0.138510145598373 -0.403301504501142 -0.978689146714277
8.065290766997385E-002 0.499320583692258 6.923069282623334E-002
-0.133674361324024 0.218282219963055 -1.23049233207741
1.68674278211320 0.276125542857657 -1.17083056566140
-1.45451157397173 -0.751658798647165 -0.566525501985855
0.744375315055211 0.130779600874492 -0.296312915261008
-0.816239846495356 -0.277013218175741 -0.542674252482319
1.95015392073684 -2.145103856997244E-002 -1.324386321614952E-002
-0.358055245858376 -0.252365386813028 -0.898234772819918
-0.132642671165348 0.481889117616492 -0.224102288249560
0.243411319734067 0.172621319480749 -1.21718249312762
2.08357452627982 -0.152908563889757 -0.752786639609644
-0.782023222461446 0.278569827013078 -1.30818284849918
-0.201249457573412 0.699430225156069 0.215644756791289
-1.94000091109452 2.54196352747944 0.209334592807982
1.89691754639899 -0.185395130651787 -0.754725070492250
-0.363459585884536 -0.839602142632219 -0.347472423077331
0.204323486758677 0.138192520520703 3.984003886439839E-002
0.200856303619353 0.535468925112070 -1.76726729703958
1.98662619104158 -0.367262473605974 -1.24779661275504
5.109133217236789E-002 -0.272378975858219 -0.220933836946241
0.437388594608744 -9.322768672031351E-002 0.755119034735750
0.344028561695175 0.387431006189787 -0.777935949613819
1.52163230675960 2.786562172729514E-002 -1.01218916917814
-0.876734573028143 1.266441230469959E-002 -0.874440922095117
4.728405844389287E-002 0.376877088593760 -0.306268617653830
-0.372194122812450 -0.652292942372260 0.160278788448042
0.377844847481130 -0.600798022675410 1.09130815030602
-1.48632832133383 0.423183394239189 -2.06292045288826
-0.920027329196656 -0.364774434286265 -0.178409953763288
1.83071130933479 1.33349703607170 0.815470896543245
-0.921854086422336 -0.628973202059570 0.345324475487637
1.37857520743981 0.570820210487872 -6.57532897505760
-0.716901929190058 -0.431867344465223 1.53410969988576
-0.949861001318968 -0.814028264564417 0.770011181522505
-2.179340627377559E-002 -0.198825520356767 0.497229472078904
-0.449898844653601 2.390424176126963E-002 2.28945560484769
-0.370453081920401 -2.304719429529211E-002 0.505963119465876
2.09860311843225 1.70115465687449 0.383623236909642
-1.02964153699006 -0.724909951095243 0.511955065613504
1.06657583075783 0.520955545332548 0.410256620098310
-1.31161278567068 -1.13509409877337 1.33603245956903
-0.335998214605808 -0.579020198649454 0.486134508651718
0.274368022409221 -0.360157967630809 1.10973414292627
-0.542212650274262 -0.296556090958498 -1.46421916702026
-0.992274075921437 -0.720592277715023 0.273714721873546
1.29549399435040 0.901389838456268 1.02800706135588
1.148412211597774E-002 -1.42683053258834 0.360445557200988
0.918237501877141 0.551466714226851 -0.275066185725536
-1.97227110770117 -0.744143469443184 1.06120430091340
-0.425192952504862 -0.344650134369214 0.416209343953278
-0.128417818934211 -0.139251698320339 0.736269957933927
-1.25479818768810 -1.631962792236525E-002 -1.63652161905396
-1.06648080314947 -0.259481967847893 0.939103393443018
1.89680706954231 1.23838369278757 0.637753227243382
-1.00778204526950 -0.701710169271392 8.947638027036822E-002
0.772347083859727 -0.204693780324913 3.719857744953496E-002
-1.24135850133854 -0.828147588450994 1.37679467465660
-0.510491444261680 -0.392515226702144 -0.262869310151675
0.207636281525170 -0.198590485651923 1.20676523275122
-1.57559543617943 0.128677358630838 -1.46264341290124
-0.580019682314937 -0.115140456394641 0.340632345911101
1.29068635668255 0.879152355528094 0.956310316263652
-1.14305082195548 -0.170777502102638 0.254791316195347
0.722136840401375 0.780507529674358 -0.292187798224231
-0.881988314270056 -0.685988355622722 1.37728825638094
-0.840163695137203 -0.202814514128287 4.16381340806879
0.103800866603886 -0.559638117979901 0.736213111935159
-1.02129259563489 -0.132434012453185 -1.60729448689498
-0.121720248580100 0.534773194434780 0.614473809224425
1.76915983628505 1.41218913655252 -4.40575418724803
-1.34382580166028 -0.263365443101167 0.489476265305747
0.765837568692461 0.571581919251333 -7.932945804224895E-002
-1.41768561395069 -1.14897996418396 0.947143080905496
-0.491454896204639 -0.448833744845397 0.192873822947516
-0.557174020219061 0.210829235393189 1.00098912192156
-1.34358995902839 -0.152773238350726 -1.27645568034590
-0.789927194273957 0.103873024041855 0.320935649448335
2.17144435059267 1.40081994507458 0.556970999319367
-0.928293558250577 -1.02220851475530 0.540503262461393
0.483442423367549 0.971533273343159 -0.223073042065647
-0.991328936810342 -0.977271491975457 1.54423080830532
-0.608272878333433 -0.559250664988882 0.421950769695713
-0.130063420175051 -6.786780991597932E-002 1.28690508849963
-0.588172860692256 -0.792686278231766 -1.34372007535442
-0.446258433433570 -0.179580120565661 0.423870059871094
1.65580338070344 1.38694728112892 0.621291215423407
-0.688335187048482 -0.775635419719087 0.217810292570652
0.627325730016914 0.690956446746417 -0.510115784853440
-1.39163000618469 -0.806328770901785 1.03677933375708
-0.694223101948610 -0.774180579495024 0.223016826900795
5.688557944696333E-002 -0.228987322381600 -1.32683776882035
-1.02492352596445 0.737513344990879 4.19790056615688
-0.698040772711171 -0.185357677894197 -2.639840085038778E-002
1.48845252177994 0.748988099796895 0.528597253599886
-0.602732066005273 -1.07131111174172 3.94233578027574
0.682887498413436 0.786554824870588 0.144607700388716
-1.21808377904404 -0.660307830670767 1.03409806696085
-0.242380076152658 -1.21894013377263 0.427208164806942
-0.279738610672765 7.037438170255243E-002 0.990894851874889
-0.708129110536110 -0.532334494890951 -1.80303172403003
-0.336723510402904 -0.160750095020009 0.747670187754342
1.91898327993985 1.30990752984359 0.563380618328492
-0.679701197821795 -1.06506764527076 -2.759005292925976E-002
0.860814516980412 0.590734379173117 -3.42666623863890
-1.16926267830210 -0.912479704242289 1.52859224480499
-0.349933430854309 -0.406625006776342 0.137000979635207
0.368467098975270 -0.459573488352663 0.707563493853038
-1.19149239925766 -0.245037935994521 -1.37429599392279
-0.544578478146035 -0.105758362557149 0.148511759798245
1.79810614782003 1.31965950966658 0.696005138059984
-0.657700739349599 -0.879667350510783 -4.868814495302837E-002
0.561186038090070 0.781443407200690 -0.125043693074679
-0.773553147902773 -0.696098691239484 1.49919888209977
-0.416865825691741 -0.529204845790653 0.805527078507025
4.034811077574594E-003 0.175544783416101 1.17951862849528
-0.983373653951836 -0.305152565153325 -1.44278063068493
-0.444161772836961 2.509639117467646E-002 0.361072782862388
1.74823496409050 1.28696329324944 0.584862984286273
-1.32231168809260 -0.167095416702652 0.160378696742197
0.674881779805199 0.879234712394508 0.103970578553364
-0.921937802594997 -0.562101936276897 1.39832006492648
0.275390699629269 -0.641597467918991 -0.436926839647468
0.252426119192397 -0.383144817873321 1.58290337941090
-1.29124122322871 -0.364975841911022 -1.34015290253146
-0.568251636880862 0.230186466163410 0.199276715391316
2.45532377734635 2.00661583715214 0.439684762678507
-0.734750359648361 -0.828557408261792 0.470704606585068
0.893234643144177 0.280856936708645 -5.91804145209332
-1.13797880367051 -1.13360751555864 1.48551118842685
-0.604838239857210 -0.924739500807319 0.421802259471325
1.623985850007842E-002 -9.415154507990803E-002 0.927579023541642
-1.44633715882612 0.643613451233823 2.51040079364502
-0.294913807876077 -9.050462558571858E-002 0.497832604978860
1.55593920788146 0.898693002381375 0.872168082753824
-0.763614813066915 -0.784833002264383 0.282652279345666
0.696848060189002 0.693213950068797 -2.894447794067083E-003
-1.13336861069986 -0.837177323666496 1.30447396436481
-0.624667639096887 -0.430641471192588 5.955326430311520E-003
-3.250195494407163E-002 -0.309455962210753 0.815207930801724
-1.31057772580573 0.166458914250259 -1.46664415827442
-0.441449279105648 1.419626971863985E-002 0.660863135362679
2.10427507362516 1.25566607796456 0.454851150465713
-0.415172067870055 -1.19141606197536 0.641034235773555
0.418762732027167 1.10101905925537 -3.297636409326547E-002
-1.47255814505432 -1.13807500855274 1.21846614937738
-0.520569926729423 -0.155595387301689 0.151727575334348
-0.222702017142873 -0.441629400015934 0.931186525011100
-0.786826700167102 0.195598558760553 -1.25883480180825
-0.609098839750956 2.072939640134660E-002 0.623929020696279
2.42532311854480 1.87533058890018 0.911655644794455
-1.23061968931478 -0.402154463337094 0.283323220639078
0.851021143020786 0.609747044166245 0.126185476425792
-1.44561572667296 -1.26015194864740 0.879559990089148
-0.403179118677589 -0.307838980807831 0.126538782316223
9.236797642676857E-002 -0.433677101406894 1.04831555973653
-1.18914812113846 -3.699605037830421E-002 -1.69086862535342
-0.660942802916647 -0.225010939858917 0.226416329381221
1.30429689956557 0.678458158089414 0.351717591878630
-0.602121821819609 -0.922480420870553 0.404265280323160
0.497839995009577 1.07182061778317 0.196235810302011
-0.648369163799393 -0.293012611100458 0.976777444288754
-0.761953687734100 -0.481620566249812 0.684974897442637
-0.182620550694463 -5.349519071713377E-002 0.563046958118703
-0.837690484507628 -0.391254841420370 -1.55272750005094
-0.731781287458716 -0.241453354892329 0.346962932432314
1.65830826146943 0.872048115017288 0.936324719903978
-0.372643529022575 -1.19449446344950 0.525486870706930
0.697727100317081 0.986926656758147 -5.096957041716293E-002
-0.959679848906053 -0.788328404321863 1.49009382310931
0.715804097099530 -2.01900496834679 1.99085176449368
0.124279803295088 -0.698599947554063 1.53562575306821
0.466730663437109 -1.21135036087523 -2.87034357734131
-0.172630842261542 0.847879735623432 -1.84384964967349
1.13128551682517 -1.63298097574317 1.50897125589675
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
91.7617043504740 142.674870102651 45.7633782884919
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
87.8685680913138 -50.1029354723406 55.3576524066291
**************************************************
Configuration num. 100
==================================================
System name
--------------------------------------------------
SiO2 and 5 H atoms MD (nPT MLFF, continu
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
221
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 72
O 144
H 5
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.4885154697910 -2.262213684195368E-003 5.866955888722436E-003
-0.349835107826948 12.1861570100596 -2.283861236224427E-003
-0.272615468482334 0.288629105674040 10.9057822484964
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.22586656768576 4.727360289498331E-002 1.562269264558234E-002
3.13896706858499 2.14753889054243 1.33848745685802
1.15632459420297 0.176390426260080 2.72576249915404
3.15990166597490 2.19533073707409 4.02330815637574
1.08420352220078 0.208412511171489 5.45895701092958
3.01340738472826 2.29808434431376 6.79035797368578
1.00269316386948 0.305014778376850 8.18347728406790
3.03457419661954 2.35315799261697 9.47988795651357
1.09429268465367 4.10974834180490 1.596466546116650E-002
3.03284295628580 6.23839175109697 1.33947493318156
1.03985635985055 4.22920874892232 2.70746417233957
3.04400639217538 6.25035247338636 4.04605750369947
0.961479709989784 4.29063255519298 5.48855769652403
2.87696396463275 6.35135629181889 6.78213944033576
0.894793746203407 4.34753127388588 8.16040489377851
2.92075523605864 6.40701988663775 9.47232886855728
0.981150493396559 8.17673732700804 2.611674935472404E-002
2.88070238704044 10.2675336845522 1.32332868433870
0.910199370235933 8.28784153780010 2.71108080892275
2.93473963217008 10.3178151555863 4.02463910079338
0.857098078996883 8.35677999073361 5.47915502603452
2.76966052362852 10.4266547782727 6.79125125181897
0.770008640679547 8.40371690235602 8.16238751692318
2.81161717463397 10.4835563069363 9.49912266999825
5.38995177199211 7.249194980230271E-002 3.787061609350423E-002
7.29527373399487 2.11107748082060 1.35329158659221
5.28585518044862 0.151891951998549 2.74634516291593
7.30236403600320 2.18422554322392 4.04174672977476
5.28778088990702 0.211984750540376 5.49177026706656
7.15311494041877 2.27131200612008 6.78668886273275
5.15858639209765 0.270352044656751 8.18311861591952
7.21985856097801 2.33354518525350 9.49948346950615
5.28648769969414 4.12116396492759 1.334042951389943E-002
7.17717520135544 6.17906439926346 1.30155636169417
5.22518182140362 4.18260692334160 2.72272916513694
7.22265326643099 6.26785812098266 4.04064729693240
5.13032531784949 4.29180847253875 5.48351998639806
7.05611927362428 6.34731191383948 6.76476044331851
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5.11645904843723 8.20774637725538 3.465873211280983E-003
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10.5449081538055 5.42372889890120 2.69194758926994
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11.9714499450260 11.2198425136835 5.40384838851931
10.4805658514079 9.48208371939650 2.70093908706102
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10.3434696194374 9.67916630822938 10.8468795274816
8.35974078481989 9.19656705632090 6.77447837161326
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10.3394159594837 9.63093525651977 8.11382466723453
8.30103299709775 9.34399606276144 9.47975878107581
9.74008389815992 11.6122852233357 9.53768915615630
11.9246274535096 11.2751527312098 8.09280932356429
1.96615064513037 2.93973008510190 5.50660127906959
1.61344128918094 9.12303068942105 9.64017307432046
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4.11731875360576 5.71530772568851 2.62429953903125
10.3535506310887 3.01989954512633 5.51502748739547
==================================================
Total energy (eV)
--------------------------------------------------
-1636.62184707374
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.488466921303214 1.37069166326982 -1.07180939320495
1.84033407377234 -0.294270697846954 -1.55659614532092
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0.842886138136514 5.005592445706120E-002 -6.217895803793871E-002
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1.30254929212068 1.05841643818231 1.02442829985989
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1.05544616105928 0.765119722480030 0.629211658110077
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0.411782864141557 0.980695206269992 0.144410737566315
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0.980442248334129 -1.30428993330428 -1.03992437986223
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1.62462720507545 0.965928763388578 -1.60066747533696
-1.17298866622245 1.06812441071798 0.362940234058101
1.56964036107653 -1.18839269700160 7.279159072802648E-002
-0.679419613828197 0.590662209399271 -0.968355191783796
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
92.7119441435613 147.579522493209 31.5086157621302
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
93.6834824983327 -47.7228408085046 54.1343331821002
**************************************************
Configuration num. 101
==================================================
System name
--------------------------------------------------
SiO2 and 5 H atoms MD (nPT MLFF, continu
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
221
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 72
O 144
H 5
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.4894580604779 -2.865966718668098E-003 9.424421118955861E-003
-0.349881265030589 12.1887981011727 -3.508170671852273E-003
-0.272621315180492 0.288635295811630 10.9060161413761
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.22514301421546 3.427989455704202E-002 6.547232450339094E-003
3.14987606077140 2.15025827371939 1.33400776796844
1.15672162847603 0.187993382253050 2.72545562923545
3.15765062291182 2.19208380928602 4.02108727588285
1.07910462339136 0.205658016179992 5.44846809167287
3.02518475591618 2.30309230846387 6.79057770631309
0.990092261236472 0.308820665121412 8.18503855845191
3.03732268045364 2.35472013903798 9.47732402685202
1.08804377889267 4.10452488955773 8.387579325534794E-003
3.04392205560747 6.24953791880452 1.34040432281895
1.03389958965748 4.23494235229945 2.69640528625610
3.04448008528562 6.24694567782038 4.05858299187949
0.952715010529467 4.30247137213119 5.48729547721141
2.88634078120698 6.34793902890944 6.78416071723777
0.890023813668492 4.34730664478286 8.15325099763595
2.92397332507353 6.41218906210396 9.46589820055911
0.974148539105233 8.18146900305389 2.095707042206994E-002
2.87853237469580 10.2719800353617 1.31504532635812
0.904894783710620 8.28984900216991 2.69748549601389
2.93421472735176 10.3157496080435 4.02544280662758
0.855130780356297 8.36691171327172 5.47416239479957
2.78417268695561 10.4373193403189 6.78851180073372
0.759377393006483 8.40066263050153 8.15129843390369
2.81949546548340 10.4847101291654 9.50471173757705
5.38591846068302 7.962140887063164E-002 4.251830980728058E-002
7.30329554156872 2.09465965153902 1.35691031602343
5.27191025863599 0.153744022095270 2.75732522147924
7.29326694321505 2.18145253947345 4.04893773389056
5.30168526165912 0.214226565020401 5.50190352647043
7.15567530567684 2.26439455412530 6.79697149525550
5.15019350997064 0.261877137746576 8.18599378454714
7.23635243894559 2.32937475094601 9.50626078613443
5.29272641778633 4.11956873504306 7.197956797150994E-003
7.18238219680793 6.16736367410636 1.28494294799240
5.23786111615506 4.17116110449349 2.71151640762860
7.22279103647973 6.27209979872045 4.05121266271284
5.13051654337250 4.29981945282759 5.47842972078904
7.06924827349144 6.34625061123823 6.75602427317548
5.04746463789241 4.33202581262853 8.13673991470588
7.05399800257617 6.39106162437580 9.45134497641708
4.83316228990435 8.50812385155007 10.8994346760918
7.08215145960461 10.2418299756112 1.32611361524822
5.08241572565089 8.28662677966122 2.71172881703258
7.10136535853932 10.2847527062202 4.01259046744100
5.00822313281661 8.37786143184177 5.45591180770539
6.95288475789900 10.4026997955640 6.79734517723232
4.91622626243276 8.41429662779515 8.18456732575188
6.96046141572654 10.4822378643019 9.47271960172575
9.57037323602217 6.095611598464819E-002 1.411602708181177E-002
11.4810698780162 2.13103290096898 1.34928054651392
9.50235541641473 0.141332293495511 2.71233090494593
11.4994743320694 2.17746614555338 4.03039817993249
9.43732498928774 0.219910672082753 5.43491655365978
11.3314835508137 2.29050134241426 6.77060428804992
9.33310321483721 0.313729817044612 8.20281986014931
11.3889186264382 2.38715250712838 9.51109748836420
9.41047662400226 4.10935690327512 1.920059452259814E-002
11.3382923120250 6.19729718259449 1.34228198301915
9.36267001495599 4.18023056945472 2.73060621638998
11.4093296646876 6.27359914206011 4.03112726708105
9.26871921928011 4.32643220771901 5.49906785834316
11.2108119011566 6.37067157893062 6.78044689384322
9.22587655704569 4.38262106807922 8.21977716262072
11.2345311695140 6.40135432686176 9.48905017643327
9.30334191478997 8.19086856872042 6.491593136256292E-002
11.2374462665606 10.2751619449523 1.37017679223213
9.21012537064018 8.28723239606262 2.70801143397184
11.2271463623345 10.3693233992501 4.01747993209302
9.15913681512736 8.34212870866779 5.46781486469292
11.1243722734701 10.4201968860196 6.79840408210899
9.13868468912957 8.40648850869007 8.21144675684295
11.1422200376627 10.4991266836270 9.52648603819639
2.39011901119609 1.39197421525264 5.39776337940430
0.363054086636460 0.980962247292346 1.30160375754946
1.93121971702741 3.34538006042435 1.43799700082923
3.90280218150636 3.07439053535833 5.43733203369565
2.39901481641695 1.33635823521815 2.67084479141828
0.349814996209673 1.05855750321578 4.02502991293802
1.76347259864177 3.36837981786477 4.02370238483433
3.93823765449438 2.99166859644225 2.65067047445573
2.27615770086531 1.54725220827026 10.8291336584997
0.252979222929655 1.10167978885544 6.79083878003622
1.77066923300471 3.56374355952081 6.89675384715874
3.74889949632901 3.22036684172415 10.8472909689672
2.26993680392104 1.45144551532427 8.14277207252738
0.253707756222905 1.20891724429572 9.48578653285630
1.62767871946633 3.51860532393755 9.49308281939650
3.84356122001026 3.14947008740563 8.08387359981120
2.23232894369995 5.49620666640561 5.36965640642070
0.262226873854087 5.00257773159763 1.30175717370438
1.77934369181021 7.46651633007712 1.39101736549332
3.79937636941639 7.16955865685381 5.39616558202831
2.30928447878872 5.45417403185347 2.65411325843069
0.199404895409378 5.14863062188393 4.03537617130165
1.68850069008477 7.45290350786000 4.07357601853972
3.90293253382557 7.07612654110815 2.64858734651103
2.13191087163042 5.63125048706928 10.8873493147967
0.163650052925977 5.16625835831523 6.76192384352562
1.66534700919032 7.59850449710253 6.85195361600623
3.64042740486749 7.29597858690726 10.8125184144875
2.11194744192005 5.57143571861607 8.12480539716989
0.131612189257926 5.26663150885576 9.50554389299864
1.53442374598099 7.58653073103687 9.50682959584979
3.70911093994550 7.19789568404041 8.06726777748123
2.14722462453578 9.54348590035054 5.41179878082179
0.135428858950135 9.08415661231344 1.26274403492206
1.71291836766849 11.5757709625386 1.40113131848728
3.66115276863230 11.2287311743240 5.39377903361548
2.18061500575580 9.49642211185030 2.67399176002782
0.141772046928121 9.11229172976868 4.05105395436657
1.53565688521951 11.5153281635796 4.08206087057616
3.70590544864728 11.1314674082046 2.63763419253989
2.29615821876555 9.39480177681610 1.841931560480609E-003
1.952288000733160E-002 9.25849387379851 6.76118155577088
1.55203789866037 11.7033524833684 6.86143042327383
3.50666109825566 11.2874033939138 10.8509718868743
2.01500688537157 9.61911741581764 8.01680669986258
-2.630730979246679E-002 9.27005081591851 9.46809009407667
1.39958223286786 11.6592797964139 9.54559094511244
3.59964286038380 11.2684285951914 8.13503732510004
6.52225309387647 1.40964636720052 5.42167011558697
4.58956776757591 0.907900241967410 1.29766227020536
6.14330827212606 3.43078934064074 1.39243310954302
8.03425773815652 3.06454156683115 5.37940122765761
6.49509670317998 1.34161325982876 2.67152186015785
4.54361093962192 1.11578663963602 4.01048239058299
5.94022517139283 3.37400081665729 4.07388536320306
8.10599017813584 2.99871385759056 2.59933954964396
6.40979433023242 1.54210584951541 10.8503339352094
4.43458766504257 1.09654406443195 6.72305698797814
5.96871772343275 3.60433714120705 6.83134351049602
7.88404079356825 3.24328908956607 10.8718377033282
6.39601726076346 1.47350340441756 8.12962473512798
4.37679033100896 1.18820965289636 9.51009296029800
5.82309067654317 3.53775720451988 9.56383223809261
8.01831439007152 3.10813318392498 8.11246000603323
6.42754746794252 5.49647077233850 5.41296814577201
4.45002910115279 5.00488155060247 1.22329461576325
5.99010620862901 7.48682488641783 1.48295342152880
7.93364148420516 7.14589546865929 5.43560516989568
6.43305203093251 5.45852686057603 2.70464091253998
4.41148493121562 5.10780747439508 4.12158277908833
5.85102556287053 7.41674357309090 4.05456980337417
8.03828576132747 7.02543881493732 2.62971312721195
6.28318598399824 5.61542809568013 10.8429967224900
4.30725214650078 5.13635689808941 6.76588986103643
5.81895588842812 7.62488390348736 6.86775861269650
7.80434820108944 7.29401359194020 10.8073682926153
6.30311730047266 5.52423851615463 8.12593604722457
4.26477364366315 5.28271172337768 9.48187165520192
5.69307763216051 7.55260542028435 9.50242348982541
7.88277361907148 7.17406804260695 8.06953787048144
6.30303585945184 9.55173631356559 5.42111897668190
4.32111803966409 9.05602744485680 1.31275726012263
5.88799590137780 11.5328814009440 1.37616492526373
7.83119394870310 11.1701163333722 5.40245477454312
6.31782282231055 9.46674178034164 2.65776674446854
4.28617264540053 9.19439226507575 4.04802603726905
5.73840091546291 11.5070822146200 4.07788960207509
7.86941999760347 11.0988418390437 2.59555201928876
6.14824809834350 9.68331069474543 10.8488454427907
4.17367438610750 9.16975826061720 6.73412170505864
5.72694852525472 11.6910928100756 6.85808420930440
7.66873703591955 11.3250452002523 10.8648299505767
6.18201082360385 9.61479349358950 8.12392387364382
4.20915463730770 9.25864703877637 9.50027034785972
5.57976795960278 11.6214755799478 9.51403943415567
7.75269181859240 11.2559201842822 8.08193670778730
10.6357564332075 1.37658129594892 5.45315292373987
8.70101506165303 0.958661343200611 1.21892787428926
10.2937801974761 3.42299132464080 1.35905162444201
12.1857596308096 3.01153272416941 5.41076062445920
10.6757137842540 1.30216148217375 2.70132555351003
8.66489234141168 1.04759702372913 4.00013989333908
10.1669944539685 3.35989689851396 3.97690394541073
12.2543492959379 3.04318087194739 2.65057376645889
10.5556093662411 1.58846244533221 10.8721544369886
8.54092232103683 1.07381403229932 6.73420510132614
10.1577920763103 3.54203551853763 6.90358575623630
12.0640138278139 3.22531196109889 10.8666205477423
10.5982668706564 1.49223663033046 8.12435385406068
8.53005984772249 1.17663113375767 9.50390017358477
9.98044774584446 3.52731213452231 9.56851822349189
12.1386391493166 3.14437195347109 8.10084659531282
10.6170012987614 5.46161316463030 5.42233997443137
8.58913885623002 5.01602019557471 1.31076153863765
10.1489332054535 7.45534894422398 1.41835147789149
12.1104390419564 7.14769072137504 5.38840476965737
10.5332172927352 5.45523825860346 2.70051580069420
8.55389541349551 5.11235651224493 4.02108479293662
10.0103423353830 7.42028358908340 4.06637932298013
12.2058469437430 7.07990809203254 2.63655479244441
10.4286677242881 5.61192512165487 10.8956631648051
8.48235228095032 5.16385970737378 6.76489258680025
9.95136652653351 7.55432735086059 6.84546844491231
11.9696252465487 7.24798857319932 10.8305224571999
10.4187663293947 5.54924099250377 8.10401335170091
8.45487947211009 5.22701911620241 9.51937047051486
9.84862004417503 7.60382188453252 9.53272421444135
12.0163870349089 7.22787093530521 8.12430000785291
10.4378133469298 9.53716635290770 5.42438555755330
8.47412458303594 9.08767900484103 1.29311098038476
10.0537478906362 11.5178925603402 1.41240001938764
11.9626227048655 11.2278572733558 5.41373261596430
10.4981165501523 9.49825518564552 2.71441617472450
8.40445142369017 9.16070951338664 4.00892786017433
9.88995925859849 11.4667003249877 4.01821669095522
12.0608580231769 11.0973144561138 2.69158168050485
10.3424865536616 9.67164093960380 10.8414886305529
8.35963813087796 9.18449995487947 6.78944292109861
9.88051579563765 11.7049125154169 6.86024643854270
11.8514490926720 11.3762306785963 10.8913631864244
10.3573905098567 9.65195112938480 8.11175078010008
8.29113955994152 9.34638856722514 9.48772793122153
9.74880737812146 11.6139230045017 9.54250052638092
11.9145811350503 11.2703807908885 8.11712758039440
2.02022191832069 2.73949756899388 5.70082462882935
1.50275711889353 8.94453611718488 9.77675888118592
6.09272017860282 6.94957052843651 10.6984663640869
4.01974422855373 5.91249005998181 2.43709171974354
10.4876103550701 2.90594583483401 5.69166329199033
==================================================
Total energy (eV)
--------------------------------------------------
-1633.53217002610
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.745489034787776 1.95608065214152 -0.833376171593980
1.54467730996213 -0.437132588449421 -1.51872116397682
-0.624751967808871 -0.883725238145202 -0.455353595306680
0.277015299274703 0.961233751335074 0.670707083844076
0.310663757333830 0.283881002411813 0.322811988588399
2.04459499671867 -0.528766209144899 -2.340130600648527E-003
2.222841010081280E-002 -0.180054274317856 -0.627134592699188
-0.361965931339519 4.880210354584363E-002 0.513641780991955
0.949520553153975 0.879925702786891 -0.789927789937368
-1.55078587950116 -0.407860163732191 -4.70463022999445
-0.491736270283127 -0.551317553198013 0.305250792037528
-0.641261340121589 1.06119431037875 1.65880770373930
4.054414950951774E-002 -1.39782597204963 -1.64499689121966
1.61405790715051 0.251818343127230 -0.797449359344430
-0.512397763930560 0.423567250507452 1.13483069502141
-0.230101258011920 -0.714407813135618 0.295667597369371
-2.00406839835312 -0.295774329235995 0.475140413752890
2.58163060476622 1.12811657524655 1.15596177045164
0.266149864130147 0.253040467501735 1.02994298779172
-0.149773615643665 0.958867954439851 0.872175137437570
0.101805277237699 -0.109006241600183 -1.24739623343288
1.34756331786777 0.191982354324224 -1.83110790191896
0.176209394898400 0.953263016271625 -0.979956424529032
-1.11845196956757 -0.360673828668415 -0.623313873862739
0.449189538927584 -0.655443284029358 -1.66720479570137
1.75400946247117 0.526604810971151 -1.66461598589776
0.482079433235584 -0.771682521351938 -0.949403913079891
0.644643118566406 0.789354886744074 -0.354885048392359
-1.15771181019038 -0.213353734176154 -1.80913349141080
2.13680517041111 0.492320435306671 -0.398398277718317
0.832965278523446 1.18198038322567 -7.278035576063556E-002
-1.05790709951841 0.786290992643470 -1.927419350292120E-002
-0.898586910236431 -1.11928290121424 -2.17499389225309
2.58254319902139 1.65246494146499 2.28383224781212
-0.394677585226878 0.480289317674226 0.164411846948069
9.299842161431594E-002 0.701675429584135 -0.574636487612960
7.423222024538004E-002 -0.260356964202122 -0.811251741430577
0.827122692015422 0.827219967022526 0.608057803727184
0.487005287533996 0.812262135771369 1.28176662672337
2.51209972820043 0.189745710674269 -1.98514174709746
1.80182700001007 0.172141606230594 1.13529067201000
0.676933276455921 0.937233393172257 -1.45635699442539
1.58773720756918 1.25088936817865 0.543545643000420
-0.440470457376937 1.64162609777082 0.710727684257932
0.712622368013298 -0.620086745172598 -0.212767450510780
1.76512433743556 4.641722561645195E-002 -0.882356104154969
0.813066538510231 -6.403885280208238E-002 -2.43699000124247
-0.104165347930570 0.124729025300807 0.482032768152735
-0.471502252338296 -8.860828134044374E-002 -1.00046147655058
0.838007703193295 0.688486304426309 -0.583563306253451
-2.27019179501693 -0.832723631952951 -0.739764215018124
-0.809130501556819 1.20231884606456 0.133282979551906
-1.75394272224706 -0.985492744254741 0.603307086430001
2.10014773983608 -0.805255281061107 1.32663623788103
0.139645401592194 -0.444613856298827 -1.71355681151559
-0.879928940992802 -0.361092857365958 -0.728674717245996
0.709702908705077 0.292778177677711 -0.361349447105088
1.46380482857061 -0.234969992800922 -0.405230222883700
-1.070394739246897E-002 0.384435557536767 -0.977163408040030
-1.32526076042446 0.703336953421364 0.302915306378465
0.963836130004908 -1.34032967862667 -1.38463248343688
1.31194438614097 -0.174108934795000 -0.729132034508768
-0.318935959237173 -1.61524331201262 -0.515540028714246
-0.407434622030340 -6.564175017972411E-002 0.530663057656274
0.501131349631333 0.718586345452768 -2.60208815801846
1.54986164726453 -0.347528479320013 -1.51650943179266
0.577930738998994 -0.964705350969689 0.621074035469165
0.769219142067622 -1.00509633486126 1.98940940625034
0.658959870704949 0.166106561773450 -0.390737367600682
0.311917787487551 0.457704847882996 -0.743920672949547
-1.00336227678551 0.784976974928110 -1.17829634675052
-0.633257620857203 -0.314068754355696 -0.992280367757574
0.176600782680978 -3.88645655655286 -1.23819282515566
0.548253023897409 -0.870224869803555 0.871283677405719
-1.37195709819911 0.810531343857106 -2.46370980301294
0.127356790571160 6.055903007231018E-002 -0.590245202784285
1.05196783268903 0.496657342034903 0.769115244416208
-0.551939478629301 -0.708633212250279 0.343725008540409
0.693995251048550 1.37941569879345 -1.47897020946633
0.521018963628732 0.608539429188007 0.322382449612922
-1.05163212360143 -0.161027795531101 1.14356897935483
-0.111314579621704 -0.103021203812976 -0.512870221074468
-0.875063507883104 1.74533181276104 2.78634095912266
-0.263296838641702 1.735266652490215E-002 0.575637019272226
1.64092328451013 1.66319460337962 8.338008660042784E-002
-1.23777840963183 -0.493111173701508 0.788139688994632
1.08148198274769 0.340581238619275 0.977417699238129
-1.10248307559442 -1.00216932558678 1.17241689597541
-3.042780046354175E-002 -0.319997757390308 1.21315668660259
0.303469896889154 -9.989342033323464E-002 0.564858154461466
0.469018092672846 -0.580829309199391 -1.15241074397644
-1.47549372270643 -1.31445965583671 0.125095138728069
-0.742996523459936 -0.465472643252387 1.40830481022511
0.873324994065581 -1.86830492830008 0.168527159021527
1.03682710715035 0.275584617009206 -0.602332362009831
-1.94506372321060 2.07966605655063 1.55692317484455
-0.672686165166006 -0.125719973302103 0.100762804027041
-1.00702043217373 0.322397435767795 0.269007657431582
-0.844087233940919 -0.497644811977274 -1.51457323841311
-0.715891565066853 -3.647606420186346E-002 1.38332133802875
1.37235336280959 0.575130308092409 0.423362668799105
-1.28382855575877 -0.634835707918906 -0.258140096296813
1.34350101812128 -3.17208453212047 -0.726790204285279
-0.883988208481469 -0.285893467830223 1.39634199187298
-0.226682489855372 0.309802683865289 -0.195842533187208
0.282240465258297 -0.194585659461593 1.20986052913451
-1.20599561257652 -0.798370135098880 -1.27809787295424
-0.429067492337994 -0.303341896632285 0.390945580596030
-0.382729220402381 -0.535361726471257 0.734509963303966
-1.41984959842461 1.07849668915973 -0.232493121008770
0.575342266659971 0.397977938244786 -0.425176101726436
-0.172940163117896 -0.172555335056198 1.06916441625393
-0.162077378893698 0.809691324966661 2.13329546807483
-8.727905655917080E-002 -0.877258974066196 0.132169261982814
-0.287734458202617 -0.957196927657152 -1.54741272109952
0.726419642509100 1.34578508027102 0.318599912993731
0.950978807006711 0.334437234703040 2.10244982052987
-2.64330913237614 1.01748504454831 0.383033473474902
0.918587453060158 -0.374412282728260 -0.235670955078000
-1.07643143380899 -0.916232663154406 0.230201379041322
-6.681888731960613E-002 0.285668972769584 -0.240141568940088
-1.47062640527223 0.993659589175157 0.872390883133723
-1.32455783697171 -0.765257113947443 -0.831892571141806
3.760655734461164E-002 0.423673102460554 0.690123527265169
1.95403895854582 1.03324179505667 0.841649038794555
-0.665662576130916 -1.66679417424786 0.937442717034226
0.718711063752680 0.555003902812251 -0.142224889497148
-0.533182618258409 -0.843729801868087 1.83916466802347
-0.536900853982662 0.213539200713358 0.318297772249290
-0.531750705487916 -0.212002385123312 1.64594693797133
0.220966942534094 -2.06211344412778 -0.751908701289402
-0.328331322880660 -0.586882755741838 5.511908514343093E-002
1.02181879662721 1.10042594763477 0.921703053433656
-0.259729470214018 -0.886616207643282 -4.218521093411164E-002
0.275295545530958 0.407413543087095 -1.10118596671667
-1.14879909835662 -4.389417948847028E-002 0.678537842995510
-0.407751048729666 -0.425874795931088 -3.627822266109001E-002
0.853111796932353 -0.812756993895093 0.680430579655877
-0.833413316394172 -0.805927546889628 -2.13073979376416
-0.486208227195190 -0.196226053834360 -0.718904654749002
-0.148010036817080 -1.12390718009952 -0.219915723254130
-0.914118254957008 -0.367955614398396 -1.14377793320173
-8.807410009952257E-002 1.65154572902859 0.512015627762042
-0.574445714708912 0.320645586929717 0.760294402166735
6.650278822377702E-002 -2.73391603341167 -0.144235700164075
-1.00015493691380 0.754671054952562 0.273703302909763
0.243044144566937 -1.32242373406399 -1.81908152905905
0.124789838580581 -0.524807298544347 0.915595579325374
1.10199133445784 0.846967410706502 0.525643667461935
-0.133682927098020 -1.29613062500567 -4.518407745868124E-002
0.294318151435261 0.963288594374023 -1.75793467176106
-0.689839329213694 -0.250792288605050 1.75302322953216
-0.411947112383535 -0.349307734020436 -0.270879081771957
-0.416211364751189 -6.491763897072558E-002 0.256967065869733
-1.16024706048953 -0.821951407920809 -0.737561365839919
-3.637500463513793E-002 0.264469450430605 -0.199114068834466
0.742932255096411 0.745728737951735 1.16277814062527
-0.135088398565331 -0.972971828228059 -0.138018134254510
-1.520231170653672E-002 0.774649767671669 -8.800251959633089E-002
0.641413434356625 0.583905488918735 1.73353242187711
-0.322980587180998 -0.544111017995907 0.380520547659755
-0.598174116366192 1.44681134870059 1.30025713576329
-0.321156098300302 -1.37134839212914 -1.06580032491464
0.292178996627837 0.449279359507000 1.353942127941664E-003
0.483958511997182 0.409105295819883 0.689117731109899
-2.56324995741432 1.08536737296938 -0.317405266507583
0.156671503828119 1.01320794539780 0.156012012037778
-0.168282703918503 0.334830938557815 1.31382825812725
1.38552110881117 -2.20195363523735 -2.15147735370155
0.563704180499151 -0.778130746010879 2.28661873868190
-1.21676191400965 -0.903636982479831 -0.399965972511336
2.42835397972951 1.44274410460226 4.114139572941813E-002
2.62435774902997 2.02601239899577 -0.148757106881591
-0.380275785880500 -1.21619274652382 0.481423060237004
-0.453884643125865 0.749384275707416 -0.444729928922798
-0.592041479609735 -1.43477905533209 0.772159704601621
-0.325596008059166 -0.867379425015311 -4.358233282805526E-002
-1.003285302155939E-002 6.362540264936198E-002 1.03277404023794
-3.36811641666127 2.55729605536252 2.96116652880372
0.172587773082200 5.692291313856596E-002 0.400656701322586
0.351899614433395 0.302354634415015 1.51559244107986
0.199081896825920 -1.03579401985215 0.170151575105211
0.530410133381836 0.528010617290060 -0.134923209471472
-0.291116418832309 2.941933304921125E-002 1.12428028106625
-0.797948740732000 -7.089864940144408E-002 -9.291123961117184E-002
-0.311790826747473 -0.337949588007077 5.318901381105482E-002
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-0.520480865014025 -4.793522639732167E-002 1.23410427605692
2.08222387437990 0.511428735865045 1.901705624318458E-002
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0.385939667896755 1.254857015083058E-002 -1.04522625996801
-0.378865633173359 0.444923021902091 1.08020744136510
2.74237002425218 1.96572891357692 1.56676702777903
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1.03997048132671 -7.391361618171816E-002 0.271458130379965
-0.971488843973033 -1.06833118698484 7.726521298044449E-002
0.222016824385427 0.466113604914200 -0.311588991534155
0.397545516597769 -0.739521338211575 0.961371371502913
-1.18798156885335 -0.111465672153580 -1.72100307060496
-0.634751379612834 -0.550675474412610 -8.370167318724893E-002
-0.173673034954035 -0.862798218626751 -0.285765877317857
0.354690593798606 -1.19201114173903 0.586818648389297
-0.341613922148831 1.28531718539573 0.636555200191727
0.330124523689823 0.656781822872482 -0.122835514854681
-0.361231371350167 0.242202211725830 1.45272227128834
-0.613753430066405 0.391863617624604 5.295975113733220E-002
-0.217083811791950 -1.30630960903016 -1.23106346067287
-0.986005241183309 -0.928328894838364 0.127195196488292
0.297624949023845 -0.568735159576498 1.14901744853811
0.222578039199140 -1.54012852887905 0.468525468926788
4.376778405018056E-002 1.62099614362152 9.276851811375002E-002
-0.135372695440968 6.625726250630345E-002 1.10508636515567
-2.32084187748730 1.30314482144161 -2.10136434900448
2.42717161683079 1.88992378434501 -2.57731503467836
-2.15121101351472 2.13828375940323 1.83213299221706
3.11221879598713 -2.46524335546878 1.25794485457096
-1.58344376199702 1.45622020101806 -3.07038409836245
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
108.247966822902 167.305883250476 30.7554542083005
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
93.1636428049678 -41.3404197074207 52.2833614451237
**************************************************
Configuration num. 102
==================================================
System name
--------------------------------------------------
SiO2 and 5 H atoms MD (nPT MLFF, continu
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
221
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 72
O 144
H 5
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.4905662423969 -2.043664054076293E-003 1.349986382058893E-002
-0.349935018094716 12.1918191111088 -4.869145338992631E-003
-0.272627151160699 0.288641474601694 10.9062496054920
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.949117141752812 0.316927510593084 10.9023735599995
3.16020241483010 2.15880212806259 1.33631798466730
1.16138238224092 0.197931213675502 2.72614400754713
3.15385657297694 2.18659286496083 4.01545139824645
1.07292945422800 0.204612319391449 5.43832354827888
3.04011912073395 2.30829448128852 6.78982210731884
0.980870040300779 0.310861750941206 8.19281188560335
3.03741771786310 2.35912171563357 9.47830939362633
0.811958350732904 4.39230061710151 10.9021393340939
3.05767103459829 6.26234780740863 1.33730349442724
1.02567078541999 4.24415504649189 2.68259274601218
3.04790456804935 6.24612958481710 4.07454868973669
0.945274225434074 4.30899858724601 5.48647974582213
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0.887725137299582 4.34907973312478 8.14478229033816
2.92692141357479 6.41490057171564 9.45659667398522
0.965500519111230 8.18588546553825 1.525138267452328E-002
2.87180856905414 10.2804373764501 1.31168456005047
0.896352920452822 8.29544667721165 2.68736451147987
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2.30117136114513 9.38676206408405 2.017490265805010E-002
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6.51194292679814 1.40469133124428 5.42645901126732
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8.69925187088260 0.957606491769444 1.20847044969243
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12.1274917362412 3.13721755050123 8.12229681753854
10.6304560552947 5.45240764006925 5.43782393541986
8.58985324335288 5.01865862818152 1.31451674053028
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12.1134953249128 7.15243360630205 5.38932853954231
10.5279588160698 5.47986379959885 2.71817717664833
8.54498227554361 5.10644527113790 4.03058866833991
10.0143325730974 7.42197209642939 4.07642784388789
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8.48541561466381 5.15997576702549 6.78365521173346
9.92746990403551 7.54633991205286 6.84749084711314
11.9736266988290 7.23914610438496 10.8387297734339
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8.44834531486022 5.20999069007736 9.53359442575427
9.84376673766802 7.62224875463959 9.54126739015671
11.9941386438803 7.22790104911851 8.14388815168379
10.4240025469610 9.53460635706245 5.43357574922225
8.47745134520075 9.09428970596167 1.30286155354687
10.0545764890634 11.5158582181902 1.40557956835715
11.9489272872502 11.2367932974245 5.42083538743034
10.5096198880139 9.51696226252355 2.72944107358320
8.38626389166451 9.14884152022197 4.01176452437177
9.89425151889264 11.4693549648237 4.00614346302274
12.0610613815350 11.0876255888708 2.71695985550585
10.3448224924910 9.66999584857866 10.8439668493631
8.35955285527314 9.18335654879179 6.79992794732866
9.87355552176769 11.7172714906053 6.86062550715938
11.8423283907149 11.3876853262096 10.8992953749621
10.3836482813625 9.66952887228687 8.11593170346629
8.28113673554662 9.34218107555817 9.49490166531943
9.76024590991475 11.6240806916436 9.54745170967773
11.9009052505299 11.2602151428947 8.14130677202968
1.99898783483457 2.59004978567341 5.82186314260067
1.50915366816390 8.86629747782089 9.81003134987895
6.09521932473428 6.86857163558539 10.5744819565817
4.06221557098638 5.98914385213845 2.31115676733216
10.5506771761542 2.84573747898065 5.73246042834847
==================================================
Total energy (eV)
--------------------------------------------------
-1632.06845689577
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.906855628698187 2.23491752888610 -0.578202293208559
1.23023373047264 -0.718585691957358 -1.67266228389628
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1.15005324089234 1.34936993845014 6.314717305411542E-002
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2.61719379341061 2.16697857145181 -2.65518941998592
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3.93512762864412 -2.38560386119283 1.82318860676497
-2.31648335643653 2.09022159718638 -3.48372868936550
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
118.862703637601 178.601224692872 34.4525251118920
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
89.3899825377177 -37.8974922719691 51.0633435915644
**************************************************
Configuration num. 103
==================================================
System name
--------------------------------------------------
SiO2 and 5 H atoms MD (nPT MLFF, continu
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
221
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 72
O 144
H 5
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.4923332304579 -2.029685686948486E-004 1.785154307482623E-002
-0.350005762147471 12.1954550401188 -6.257542229083035E-003
-0.272635599763704 0.288650419481982 10.9065875856703
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.948552134750425 0.308272924841849 10.8955528416379
3.17379898939954 2.16407151157511 1.33378643740142
1.17090805168652 0.209098291585233 2.72402633821079
3.15511418031904 2.18510768351039 4.00984103810391
1.07137161084192 0.207579208572373 5.42954542529382
3.05470307936581 2.31459762993270 6.79081553043193
0.970010722845802 0.308355399541861 8.19602684927932
3.04173059211684 2.36000814560124 9.47980971875813
0.812887801121414 4.39097077427147 10.8925318037257
3.06635080682457 6.27570941090356 1.32396424414928
1.02298600731196 4.24962826773563 2.67309012470756
3.05361482609283 6.25242549312496 4.09317604101580
0.940104210312702 4.31601416128693 5.48880681558243
2.91746985481356 6.34666709294775 6.77907069228201
0.881425171262123 4.35018211133638 8.13770366007297
2.92372618437350 6.41396023366336 9.45331850001726
0.954706047731657 8.19313754872470 1.291469643367068E-002
2.86211127158115 10.2939254071489 1.31160040392573
0.891188735907360 8.30708279746994 2.67807943922228
2.93586166771396 10.3160980197381 4.03368414757145
0.849478217768051 8.38579911934687 5.45573526677649
2.81147833761661 10.4654139479824 6.77336805596326
0.738757777846085 8.38965056084636 8.11603149199378
2.83597264291420 10.4753034281356 9.50540131475607
5.37762931809670 9.059872843632141E-002 5.096649986376566E-002
7.32173620260269 2.07149715419402 1.35161388834848
5.24262810066352 0.155236677940772 2.77086360430580
7.26620209380544 2.17871250808676 4.07287637082998
5.31092673827750 0.225018500829336 5.51203158451816
7.16376003517506 2.25736809435143 6.82457048809216
5.13817007422251 0.243452487063439 8.18999863268296
7.27155472774717 2.32371017832273 9.52953173562067
5.03027716985571 4.39181496498078 10.8884452478880
7.20245130851280 6.15784707820994 1.26216829405357
5.26504352264396 4.15261698500860 2.69350363949361
7.22952452419743 6.29426742475706 4.07214128469444
5.14246485325430 4.32584615700747 5.46644000837595
7.10145147149906 6.34751462242837 6.74239444843367
5.03885832664034 4.33458102129408 8.11518044081213
7.05245115535936 6.38311440792053 9.41774540607685
4.82417357051961 8.52950705542009 10.8908615268279
7.11116354872669 10.2402269291604 1.30823848607081
5.08905806101473 8.30981344984066 2.71856522141367
7.10307110625524 10.2843668322971 4.00420488823543
5.02061979722726 8.40695791996305 5.44304362686820
6.97889120511625 10.4112116871346 6.80815248011606
4.88839472381981 8.42187097605650 8.16753201164977
6.96463661143610 10.5156088129472 9.45899029610541
9.30718029120596 0.345401198379763 10.9157454517915
11.4963654776007 2.13048730255198 1.35572911080718
9.50677811296539 0.132618423729390 2.70523526511880
11.5135482534013 2.17974786941721 4.02300224449667
9.42841814097164 0.219047512145348 5.40561956467518
11.3511464707625 2.27775632791760 6.76858546869173
9.33844079396372 0.335639659744839 8.20559594082735
11.4188987962076 2.41496957492098 9.51091886173980
9.40953528711737 4.08844865421151 1.709628038059401E-002
11.3545894708794 6.19999409018866 1.34931540167454
9.35684213733860 4.16386246276043 2.71996812082183
11.4261444180453 6.28352577141180 4.04069781585447
9.25413050364764 4.36594330782598 5.50044890326057
11.2252722394155 6.38782986912747 6.78431432063023
9.23036267153145 4.38427791159135 8.25552520736234
11.2399342711568 6.39942748030413 9.49680113519639
9.31162415814932 8.21007620805338 6.524781815279150E-002
11.2498810340222 10.2953363735034 1.38033903078934
9.19287453593386 8.28119413899996 2.68337663421310
11.2137376428941 10.3748325184467 4.03069359289493
9.15135810278768 8.35563002204314 5.45783603583125
11.1499441785492 10.4444059509104 6.80816975312045
9.14869741567851 8.40750246691630 8.20969963379742
11.1492827310026 10.5392280947370 9.53354845002416
2.39113875691725 1.32824467386098 5.37705348621975
0.361784476248932 0.984225650314286 1.32269819520153
1.89902403328438 3.31624586721152 1.43199927317877
3.88997984767090 3.05956980516719 5.45748544923457
2.43381091819504 1.33172772987106 2.67618138367067
0.323254538760068 1.04884706143238 4.00898480653154
1.74842551257829 3.39119398205913 3.97308195272456
3.92113364297447 2.99062510271672 2.68052096112450
2.28311660990546 1.51387414531458 10.8218675800413
0.252377335349614 1.11282420723315 6.81480105853568
1.74021206394872 3.60548667797008 6.93719226565219
3.74967774540160 3.23500551722842 10.8477268672424
2.30745830275127 1.45920015976231 8.15725475725485
0.249389115357769 1.20539244752332 9.51105915791266
1.64080883091669 3.51006023256830 9.48799239889269
3.82165888309699 3.13624845574107 8.11101485207683
2.21283784690718 5.50540246377887 5.36769860085320
0.268205977979070 5.00317525367536 1.31433021455775
1.75833468196869 7.47719137569021 1.36382336648758
3.79545769952733 7.16780096939244 5.39933982172937
2.33755177592517 5.48976102932157 2.66982794968075
0.189807882782828 5.14472004105671 4.05826929126540
1.71080824853035 7.47386816794579 4.05557476955500
3.90531153382249 7.09893862237475 2.68251923393176
2.40958815371625 5.32802184709184 2.624793849346177E-003
0.178926435627428 5.18532294495770 6.78602487090200
1.63265850766701 7.59655698157770 6.82747489200148
3.63902930403182 7.30597070322767 10.8255643511723
2.13318560155223 5.59164307131493 8.11764753804336
0.135530334430196 5.25894708833617 9.51325421425512
1.56137288666778 7.56741705744366 9.46590174400324
3.70702264786051 7.17505143264195 8.06816582789240
2.15063435937013 9.55374571771287 5.41851245556772
0.133225571496705 9.08941611879642 1.27422964204108
1.67712233684586 11.6130478705638 1.37437270319458
3.65152539723697 11.2532101961322 5.39688446907508
2.21237030342453 9.52077448396603 2.67170816473275
0.146174679455814 9.07665344329291 4.06259828966316
1.55378509114520 11.5469639670465 4.08138318751535
3.69472913303654 11.1373031982664 2.67705422506430
2.30224265534300 9.37872487250431 4.068129593654275E-002
2.966977253424607E-003 9.26193045435325 6.76983264853769
1.54630041418765 11.7110815671925 6.83660668265489
3.50166830374022 11.2829739886653 10.8757306027835
2.03319342721749 9.64472068804343 7.98679391533318
-7.145431208130931E-002 9.25805534577423 9.46526127219525
1.40754040532190 11.6792226022919 9.55446382140034
3.58675236832229 11.2726109146919 8.16464062145217
6.50674114302912 1.40513922962831 5.42535367742003
4.60807378727268 0.908205830692988 1.33707123626443
6.14676290928906 3.43639968967098 1.36080348354015
8.02376890776008 3.06726305052783 5.38848413587454
6.50844183126962 1.34292305898908 2.68004442247830
4.54045370988329 1.12337255136819 4.01739217527176
5.95659131500309 3.38791679650067 4.07496221396392
8.08733800813761 2.98930908068502 2.59867459435956
6.41939409081541 1.51206916255431 10.8711975867654
4.45922999676816 1.08867944574602 6.73771410068501
5.97451990357721 3.63143126353931 6.82514310965463
7.87557519019678 3.25497272672615 10.8959718471972
6.40783145235984 1.48913906607682 8.14809612504381
4.36869090692373 1.17758014797456 9.53933696460979
5.84631501380331 3.55023082019390 9.58483075083600
8.02223607672282 3.07031436747168 8.14953153404811
6.42724590982013 5.49878899620550 5.43315229482511
4.46347546891590 5.00942182089684 1.20706329945503
5.95714583448236 7.49086578981439 1.52601821119220
7.92660477328436 7.16415754418422 5.46117963433864
6.45128693622421 5.48985147904578 2.71289466839217
4.40754313784927 5.10361094462396 4.18013435869487
5.87034052407322 7.41847887749764 4.04118451766395
8.05905631263220 7.02609622007029 2.63251000175085
6.29184247707153 5.59030190296507 10.8350093672794
4.31421250522717 5.14020248134895 6.79552622021110
5.80449649502411 7.62810620406578 6.85867754273231
7.81325396189582 7.30011348456660 10.8088067676097
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4.25900709322655 5.96156941539863 2.25432510336313
10.5082224817748 2.87863365474229 5.64533714840689
==================================================
Total energy (eV)
--------------------------------------------------
-1634.29717734020
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
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-1.47845859779893 -1.69567300333525 1.08100387274190
0.330327782166572 -1.01628784134829 0.102258911860564
-0.500957256300545 1.62626726357412 -4.119813420887280E-002
1.22310507778916 1.71614975743067 0.283372642606317
-2.32277887406356 1.17648752019504 -1.30636211797627
2.11683164231661 1.92096012669496 -2.30105551551954
-2.54115447180480 1.21148004035506 1.95371347085918
2.58402522113457 -0.582978572983936 1.42332732811785
-1.89964148861459 1.84977924961162 -2.09283667876191
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
114.687287271610 172.730559913320 35.3612778790679
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
87.6857658690399 -39.9162431697093 48.4712565626087
**************************************************
Configuration num. 104
==================================================
System name
--------------------------------------------------
SiO2 and 5 H atoms MD (nPT MLFF, continu
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
221
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 72
O 144
H 5
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.4943383688926 2.246535926387030E-003 2.295425523325084E-002
-0.350070086614856 12.1997266799897 -8.663876180314389E-003
-0.272641224357968 0.288656374469135 10.9068125934464
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.951692235896018 0.304934423981716 10.8866596047933
3.18398224053162 2.16786497048041 1.33201727978163
1.17756889423552 0.214636328545608 2.72351887025131
3.15673679929084 2.18408138090494 4.00664456225489
1.07229824086742 0.208276546120600 5.42059805504756
3.06775976188223 2.32117805237809 6.79738699804253
0.963303897155285 0.302808932282400 8.20092938354727
3.04327018505843 2.36033936793500 9.48723334352440
0.814486946017228 4.39113760350800 10.8806604713377
3.06922992574363 6.28600347861090 1.30717170020994
1.02444675523796 4.25429403657481 2.66084177697524
3.05512359412662 6.26058343858358 4.10876472155281
0.933388919959898 4.31823867173809 5.48911993506420
2.93293548318091 6.34931873170816 6.77716894216498
0.870930820136278 4.35840031393667 8.13595606921183
2.91964570136866 6.41316282759838 9.45168121031779
0.943209618897116 8.20374434670675 1.184914300476394E-002
2.85667782868505 10.3080302381405 1.30792113993332
0.888954362016017 8.31990368779823 2.67518631935466
2.93529667315796 10.3208708384852 4.03955778592294
0.852479890443781 8.39021868176332 5.45014434363552
2.82499671664966 10.4740963603907 6.76008697634765
0.734339836819729 8.39104021290775 8.09595570687754
2.83990832405043 10.4676719380770 9.50291281734039
5.37710925465309 9.292984350982587E-002 5.595809166941695E-002
7.33012062763746 2.07026981919089 1.34726229559119
5.23663256957783 0.158795873848156 2.78056351971147
7.25167527087357 2.18132726483559 4.08791761933836
5.31250467370704 0.230281114624200 5.51043133968391
7.17520997457843 2.25632097669169 6.83635580436846
5.12942832231894 0.237839308152273 8.18879303600493
7.28430785541177 2.32579044219127 9.54154428201270
5.02681374941341 4.37844011799877 10.8701580612980
7.21845231143506 6.16538716084306 1.25810966956936
5.27872162860089 4.14287737528657 2.68675481116602
7.23774529602017 6.31277605543453 4.08215051821256
5.14735633381795 4.33800611162922 5.46039659931429
7.11868408256905 6.35514218901227 6.74079800844591
5.03896765388669 4.33680178774962 8.10500556208411
7.05324986682520 6.38048380832667 9.39701377976297
4.82571797779393 8.53779027298844 10.8905667500107
7.11696153231633 10.2400808955043 1.29839484988468
5.09188124204424 8.31916889785897 2.72527142579057
7.10103319150634 10.2877633614673 4.00593331301970
5.02826287542572 8.41105403856973 5.43964238172541
6.99075656128201 10.4139679951460 6.81157346121880
4.87703188464903 8.43042373194608 8.15144481167089
6.96351986261199 10.5266750745793 9.45691150303130
9.31053064780911 0.345038313321189 10.9182554966413
11.5018882263295 2.13362839575885 1.36083366014775
9.50663774099143 0.132104223126709 2.70229007728247
11.5202169220624 2.18698319615007 4.02467762828627
9.41841425785769 0.213322907901458 5.39553463429727
11.3543551994146 2.27602440094491 6.77038750328709
9.33693499473549 0.349976314728518 8.20524158478206
11.4292851216365 2.42691348154407 9.51036655107008
9.40774936363681 4.08030641676170 1.556764161697207E-002
11.3605072528231 6.19534874587450 1.35720292109314
9.35827226109445 4.15852018817319 2.71227302009916
11.4305071394454 6.29054078780075 4.05096650540813
9.24841612884025 4.37971241117376 5.49666351657374
11.2337194063494 6.39678519378271 6.78232747639986
9.22434686868644 4.38368682543672 8.26878643093678
11.2382618014014 6.40360538471828 9.50395741155728
9.31790922639573 8.22371045128889 6.362757810031233E-002
11.2562279831927 10.3072721614030 1.38326402997388
9.18469028221283 8.27412470585302 2.67525452347929
11.2133734979562 10.3790567423934 4.04196895165640
9.15288967721662 8.36713008489350 5.45620832651721
11.1618027958131 10.4587212389031 6.81217726837432
9.15176178134754 8.41176652272426 8.19941538790598
11.1437769307674 10.5574817520314 9.53656678360261
2.39820978267726 1.28517266606095 5.35999969747361
0.364734273028650 0.982639295099389 1.32602915605544
1.87590053888129 3.30955353289137 1.42107444899105
3.88718463831297 3.05354785532736 5.46564535315499
2.45561415328754 1.32519719554824 2.68015087564101
0.310156266070063 1.04492950751528 4.00549519913055
1.74011878311518 3.40299012391572 3.94730123484274
3.91490467840333 2.99685165878082 2.69728898530056
2.27649784258765 1.49124352708909 10.8148672384674
0.248070101726778 1.11635610743353 6.81350537443855
1.72811519413219 3.63164603977112 6.96309531276008
3.74495842157633 3.23325076747308 10.8544091155970
2.32326749367726 1.46702058811278 8.16439039413979
0.242952727222851 1.20760375341388 9.52837900834650
1.65114083801696 3.50378118147644 9.49222954137862
3.81213901110333 3.13117961225295 8.12770756412928
2.19798292383642 5.50384351247487 5.37159821980693
0.269721995065593 5.00489148919711 1.31872641002157
1.74736795746787 7.47411421810406 1.34685558305526
3.78261742321515 7.16469654910286 5.40209665630602
2.35367148386649 5.49911919301975 2.67723152650325
0.184880619907202 5.12881418704234 4.06384609046182
1.72667769021359 7.47690591173205 4.05095977491255
3.90413951484113 7.11265171426173 2.70543469236299
2.40055823626404 5.31030224142517 8.173211288057815E-003
0.180445176756549 5.19667858018543 6.80174488059125
1.61801752122358 7.59555679914191 6.81017918671184
3.63125120809067 7.30983384540904 10.8343908726860
2.14853701990402 5.60507375024950 8.10685693509826
0.132476543394696 5.25505415370745 9.51100369742543
1.57967370961810 7.55279314090467 9.44918117868314
3.70925111390379 7.16757230517520 8.06989381824959
2.15201993011011 9.56583996961679 5.42280210265385
0.133644376908389 9.09683851265877 1.28047961418613
1.65594376940694 11.6243251719988 1.35858289719073
3.64677288583799 11.2648187437947 5.40427522482843
2.22218218241519 9.53027061190973 2.67971338969245
0.146277453622344 9.06864689745297 4.05515595078015
1.55905143984578 11.5648221425523 4.08784829887304
3.68875300122224 11.1431798835236 2.69699781473739
2.30160400919233 9.37314472922987 6.692923054637617E-002
-6.309788079082404E-003 9.25278479664585 6.76720474588852
1.54111282007998 11.7079892548070 6.82547399484154
3.50730203300573 11.2893638633028 10.8826486662806
2.04416739144770 9.65934444686995 7.98539743449243
-9.780878868681711E-002 9.26145635150202 9.47744304484038
1.41597922407317 11.6873156748976 9.55666784891622
3.58294763015245 11.2766317058215 8.17524863092142
6.50476998331131 1.41202628682905 5.42537596521020
4.60723288198930 0.916081607916507 1.35414612166399
6.14617386461634 3.43600779126197 1.34123056294074
8.01996084513886 3.07387310760175 5.38677375110959
6.52204482024662 1.34151788812067 2.69354561687080
4.53356463484994 1.12385278276132 4.02384661166691
5.96262872863584 3.40586064361627 4.07235326932807
8.08438424971133 2.98904813797350 2.60160043777692
6.42266046928098 1.50034130487923 10.8818478363044
4.47224439632020 1.08563797639075 6.75531193874214
5.98233730082991 3.63253376373078 6.82809327038741
7.86786289120663 3.25914036616592 10.8948277850405
6.41356143455474 1.49726816472444 8.16603608262059
4.36095816847220 1.17137421581687 9.55643006436799
5.86354861283309 3.55561353684439 9.59351762846746
8.02160625389043 3.05391559125212 8.15886526439026
6.42463061751551 5.48920994715809 5.44369297935004
4.47051781290124 5.01371330497461 1.19876254521715
5.94038659048739 7.48087747404654 1.52955923806532
7.92643105796063 7.17021282732524 5.46907449036156
6.45251937725124 5.50171935083818 2.71574904512347
4.40812124742425 5.10739065206584 4.19658238515630
5.87232511147531 7.42798402220831 4.03214673270550
8.07376884594606 7.02737740077953 2.63778688315814
6.29704004955900 5.58484547149528 10.8348561266390
4.31845570653296 5.14233676270905 6.80812978395580
5.80461905641013 7.63113056253142 6.84965308181918
7.81457129298821 7.29800037234283 10.8083682562374
6.34350509311798 5.51696532565945 8.12691177846700
4.27004163271631 5.29052911742871 9.46937299947570
5.70529989111065 7.58501392232697 9.44542665369931
7.84076914575605 7.15580313538223 8.09567964522370
6.30123808208358 9.56232544881968 5.44197376778591
4.30078614170839 9.07522568567113 1.35062974846459
5.86637850494332 11.5466164180248 1.33282844450215
7.82887298414597 11.1572234952032 5.41853421378886
6.34784988167708 9.50479390086772 2.68678051467492
4.23006096192529 9.19591146452611 4.06652890563927
5.77014852209330 11.5505080051280 4.06762822502425
7.84809543124943 11.0838809685313 2.64266683090739
6.13284258491424 9.66130406529607 10.8535045890917
4.14050238430288 9.17047141286490 6.76314067113638
5.70184547488008 11.6736821988191 6.84578469433712
7.66592411926502 11.3151172342924 10.8841907341693
6.21075725946492 9.64544240459191 8.14094680058076
4.19684996184570 9.23823481442144 9.48561616687270
5.59084950446068 11.6276190293669 9.50846566273741
7.71422997115214 11.2642264561080 8.11994233105104
10.6408283237997 1.28652603585483 5.47093520045566
8.70025738067260 0.945263156774905 1.20932095769573
10.2656667421160 3.44474936557689 1.31631705584921
12.2036459196102 2.98976724011796 5.43116182680033
10.7065415458028 1.32747265325363 2.71572721869584
8.62246054686018 1.02050872269900 4.00279590688341
10.2085134846921 3.37548194124966 3.87579436127416
12.2032725571563 3.04489677119695 2.68752996521335
10.5331416889769 1.57862920365178 10.9024809778209
8.51710993829798 1.04650249066222 6.75665825726051
10.1191290961670 3.61499120738868 6.95971605505645
12.0438278835951 3.23304461958769 10.8808017432661
10.6554567633027 1.50258038775927 8.13049233208758
8.49878671505166 1.14589891689020 9.52762430029290
10.0042455468067 3.54329233237840 9.59913761956951
12.1088128720856 3.12464577938759 8.16715424274857
10.6601666712128 5.44614339961999 5.45473144025354
8.58117625188442 5.02960751176802 1.32195476350849
10.1088338959232 7.46934369576491 1.41922845171445
12.1330852269608 7.15507069547337 5.39396628220872
10.5160873196176 5.52154758872937 2.75243391987588
8.53547712765201 5.10334717697229 4.05895926366723
10.0201606721670 7.44607671406686 4.09418398919736
12.1885632113747 7.08981986961496 2.67847146813660
10.6678580051934 5.32795954924861 1.640117314841424E-002
8.48026297365724 5.15755085065241 6.80794298105968
9.90711611636074 7.52772285640813 6.85243245237362
11.9840551554129 7.23625032630142 10.8625372681481
10.4509803766220 5.61890931207732 8.16047487365969
8.41769432849497 5.19640503284424 9.55714329719067
9.84975634316692 7.65653949845144 9.56488717989816
11.9540393173947 7.22669710798725 8.18476796907562
10.4013374519169 9.54305896300422 5.45283742171228
8.48102491556374 9.11204914947163 1.31934927140559
10.0584710155114 11.5044572510363 1.39764433633012
11.9252180109439 11.2679359642814 5.43313264650920
10.5179187820312 9.54342106011075 2.75706845443614
8.37465437190342 9.11856075019998 4.02526754347546
9.90421161581137 11.4772297202835 3.97848326893089
12.0520621623847 11.0756083160794 2.77447391320429
10.3549653276934 9.68610851742071 10.8515637685589
8.35784987135896 9.17299960738961 6.83413087748968
9.84793579531260 11.7288536335529 6.84806891586724
11.8257932061504 11.4143193777873 10.9140205410155
10.4348014731807 9.68945171493732 8.13693896758421
8.27348867237663 9.32630063382279 9.52783725490614
9.76447215289487 11.6591639245020 9.55818513817193
11.8930298359005 11.2616935416258 8.17776802109340
1.69593231015773 2.54701803383492 5.81147912171116
1.78293638120995 9.04730746528247 9.61013729523089
5.82871362621974 6.97226387865234 10.5055353021953
4.52766654385348 5.92162012180123 2.25202796150065
10.4214365297547 2.99194892464581 5.47397998130794
==================================================
Total energy (eV)
--------------------------------------------------
-1637.33673960627
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.628752838968328 2.52652307586385 -0.470087252873025
0.218747517750053 -1.14555968694653 -1.31282934636830
-1.25328369195694 -1.32117370918630 -0.376113897826657
-0.863191568479153 0.755876137873839 2.13013957321080
0.379959685878935 -2.183924958131847E-002 0.918352540326085
-0.653188750833636 -1.12017140365711 -0.789472417507040
1.52147714509804 0.231988265403899 -0.959405521105062
-1.09144462836345 -0.957488045030423 0.643175154271101
1.08322542847753 0.479000008021662 -9.166553880676408E-002
-2.01857720179654 -0.274785766511848 -1.10724312807027
-6.894622623038339E-002 -0.606639140076266 1.26113785804575
-0.700155988630676 0.989013601335554 -0.722203115100790
0.357906912906198 -1.79612285030103 -1.41743776601233
0.147302294760414 0.343873401945064 -0.790706724682267
-0.350561561581024 0.879250287018015 2.55398853911028
-0.890480956658810 -0.589793444090136 0.398120412074737
-2.185356214480544E-002 0.592796299493681 -1.98344043126043
2.43467185302135 0.713890930168437 1.56119158962621
1.28079119269491 -0.447306292272859 1.33810419645140
-0.906915190732592 1.30450789032507 0.853881363956681
0.852546272813979 -0.608858594272591 -1.00876671956211
-0.173543275376328 -0.210490407707862 -0.648843077995114
1.21404912841550 1.50289928183917 1.23597330519056
-2.98751121610552 -1.60948551277714 -0.178241489290843
0.337071760378357 -1.10921440841456 -1.59629215376839
1.25031006346023 0.470305336278507 -0.535045249733924
1.71366391160548 -0.773762042485136 -0.919325406074269
1.67137308570366 0.772083896537740 -1.20883610758777
-1.36604171747558 -0.880232173721968 -1.91068622475756
1.84463630286920 0.547083360915388 -0.994135305703528
1.84452673324138 1.79815174692855 0.431539717844732
-2.54483850785692 0.476691922157683 -0.251972740027385
-0.171290869213435 -0.202947975268018 -1.92140645663874
2.32520726790252 1.73069303539397 2.56723226892674
-0.302061614422832 0.773131539607419 0.846807838806879
-2.245092553225620E-002 -4.961339693919260E-002 -1.42805987021070
-0.156541777735824 -1.33713909059622 0.339824722599965
-0.185243487798666 0.257163933424360 1.62609206629082
1.07841321556614 0.370983878983892 2.38575910584493
3.04990199925294 -7.416038648526165E-002 0.143499873746595
0.882780614982699 0.977254430863101 2.59625277893023
-0.555122003205233 1.33048458879828 -0.282546146171066
0.689066521233827 1.23364309849677 0.103332768794210
-0.306491162133295 1.88005535798214 1.36978512469536
-0.162174629500148 -1.19894410141876 0.521923477948275
0.916563682497589 -8.402595071425857E-002 -0.806891894027810
1.30897590134781 0.251162430218198 -2.37833462672740
-0.443905202112764 -1.01980231272107 1.39013289025293
-0.324434201487920 -0.205808035647421 -0.667716878914880
0.172241136086948 0.491988851182971 -0.440121377829885
-1.75001822385885 -0.174715226610696 -0.570584881189589
-1.88865504089948 1.12521293195480 0.659074609665506
-1.79338674261575 -1.21428096763174 1.26721428625471
-0.718075878900479 0.675070264498380 -1.464935548041773E-002
0.427113546309434 -0.931381109386895 -2.03547640243922
-2.14863087361713 -1.75318571755130 0.540468799835258
0.807990787991730 1.45105831644063 -8.170615650061663E-003
0.429688863759872 3.295839550338753E-002 7.504269619679582E-002
0.140646265075502 1.20761526601187 -0.987987726607325
-1.91116120736104 0.544715067023380 0.418490740838082
2.13540076351009 -2.99047284313817 -2.793980601928767E-002
0.791995247081070 -0.609497880802056 -0.116420900950989
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-1.37548796488359 1.30885499614022 -0.182412007315711
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
106.155721337529 157.748408287330 38.1052567453496
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
88.8410891178893 -46.6427726347786 46.6422429572086
**************************************************
Configuration num. 105
==================================================
System name
--------------------------------------------------
SiO2 and 5 H atoms MD (nPT MLFF, continu
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
221
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 72
O 144
H 5
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.4965827463853 4.986715039994782E-003 2.891961692928263E-002
-0.350142933632821 12.2045431052472 -1.136394551004688E-002
-0.272650827766569 0.288666541989164 10.9071967707773
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.950380306469136 0.304407722462394 10.8803631061034
3.19222068544112 2.16974871121154 1.33084828541706
1.18251701240156 0.219932321302840 2.72631618754892
3.15243252444901 2.18689413952747 4.00851692292401
1.07418432276923 0.211617653459508 5.41173317602643
3.07309374987140 2.32364625033795 6.80294499382962
0.961666242675030 0.300614076984876 8.20601193198954
3.04124447473073 2.36028113639524 9.48932882185993
0.812963797441612 4.39298905170870 10.8639818809055
3.07056381589857 6.30088424881019 1.29590073911021
1.02826886017790 4.25451691160572 2.65493319884280
3.05342552416386 6.26801323295297 4.12465630736685
0.927754400226798 4.31632309148501 5.48696154804440
2.94721522502778 6.35096800927963 6.77650334004071
0.856701326718282 4.36533918951592 8.13893917834819
2.91217878357109 6.41465505904521 9.45039198412787
0.933715762899113 8.21381710950337 1.192240849628276E-002
2.85361511063649 10.3199034015340 1.31090175742104
0.892185922755526 8.33117024646512 2.67224866015012
2.93292640826138 10.3270850788222 4.04627899424149
0.852697865328164 8.39199378940097 5.44547724055572
2.83577588666743 10.4798772257660 6.74570910331953
0.733525697277860 8.39007145933051 8.08165000700715
2.83415340350242 10.4615424631333 9.50295068642790
5.37791707334477 9.126283599446601E-002 5.415366577290798E-002
7.34236186915436 2.06908889886232 1.35072795235583
5.23431895955387 0.162433618455842 2.78871123121304
7.24150932519495 2.18467922065150 4.09820746989571
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7.19155259570075 2.25793810193515 6.84368366929757
5.12191416273062 0.236400480433197 8.18740774832033
7.29090086666137 2.32616582535466 9.54931865286627
5.02856815846711 4.36506171460645 10.8501661384959
7.23713151938113 6.17222906609285 1.25974790298769
5.28760441963461 4.13531211856723 2.68110780722879
7.24876338994776 6.32759772167802 4.08778044875167
5.15083197666075 4.35061281788570 5.45769410591216
7.13156103504074 6.36715376832077 6.73984989342711
5.03933173923481 4.33977826531783 8.10091734528644
7.05575787718651 6.38015649359478 9.37617736331709
4.82955383628589 8.54423304839211 10.8921333588549
7.12148031722320 10.2405741824014 1.28569772826207
5.10132461827199 8.33170817578038 2.73450477585048
7.09509889888482 10.2951461268101 4.00635590146352
5.03763629170424 8.41322002424266 5.43588864097532
7.00460096597477 10.4192966723756 6.81301281998763
4.86486445421393 8.44361984760919 8.13398249877861
6.96222093347758 10.5397099926111 9.46022707436873
9.31204848941414 0.342818454244236 10.9179218321674
11.5081472180081 2.13682819442643 1.36804676672169
9.50144385895995 0.128141817544013 2.70118211236011
11.5275812731995 2.19751144615160 4.02933039894926
9.40644182019359 0.208114391134965 5.38997809043875
11.3568182248074 2.27783731377687 6.77070750195594
9.33545765715716 0.363579532700949 8.20399301280217
11.4319719590818 2.44043181142492 9.51386455528862
9.13370776050509 4.36182600235184 10.9212925008792
11.3651562877376 6.19347619477758 1.37018805026783
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11.2353894458301 6.40721974735955 9.51405504509814
9.32534128881546 8.23123057937982 6.004861075429776E-002
11.2595050403972 10.3108309234882 1.38265372549202
9.17868879091322 8.26504421029266 2.66868837810427
11.2197935060147 10.3834852300306 4.06402698865142
9.15343756014586 8.37805746935188 5.45131295020443
11.1726895001278 10.4759389080977 6.81361391803230
9.15425118204710 8.42017025892411 8.19578579664815
11.1400695554862 10.5759303754771 9.53775834118403
2.40588117080058 1.24481535415796 5.34386915676645
0.368471542437919 0.977620910518637 1.32776212557006
1.85662786877400 3.30127363310963 1.40240984584608
3.87855383575999 3.05163465530985 5.47071874332145
2.47301182095654 1.32414136497556 2.67913069845879
0.303247638078057 1.03958699586393 4.00660012131914
1.73270648201739 3.41246736154346 3.92691322673354
3.91356925917518 3.00727256408954 2.70717168639199
2.26742455292842 1.46997301843104 10.8163430537376
0.249222839663393 1.12027185082517 6.81377670906465
1.71891218187032 3.65894433955708 6.98333135062133
3.73887202456297 3.23260686080620 10.8562533602079
2.33312431460202 1.47832928191555 8.16516514945907
0.237765970280260 1.20573605618686 9.54637002764536
1.65926220360033 3.50260901752074 9.49611383419886
3.80202860097410 3.13284230810115 8.13593523405723
2.18113646636149 5.50412611306820 5.37902293631600
0.272759211982553 5.00253187919599 1.32816951415764
1.73687333093681 7.46443379111610 1.33121970864142
3.76955262051939 7.17023012718453 5.40374487485925
2.36619288283088 5.50791720226897 2.68063200693393
0.181918188321729 5.10568097166423 4.06748463030566
1.74697938941279 7.48192262037997 4.05435979597168
3.90075642814782 7.11805294953069 2.71831978790427
2.38887498012834 5.28447207329679 1.143984515635384E-002
0.179953382076311 5.21135469263916 6.82150087381735
1.60390452395934 7.58514860851956 6.79007702764562
3.62200885221881 7.32056781089672 10.8435966095623
2.16583850405496 5.62441639707377 8.09793694787941
0.130527129980798 5.25357794080760 9.51288636485938
1.59153334384861 7.53496270321353 9.42645025034053
3.71445230623150 7.15806723006116 8.08020160845471
2.15214453216682 9.57473921259205 5.42248682953240
0.139709500916015 9.10370970235968 1.28841231706252
1.63435939001098 11.6313277424312 1.34145214856455
3.64280121291983 11.2761715520958 5.41341928557637
2.22320477326545 9.53790877514482 2.68027390864956
0.144436337976429 9.06337677632329 4.04789049289533
1.55850260979330 11.5809781593888 4.09443886243445
3.68258355227476 11.1460362468243 2.71703817748526
2.29180954561808 9.36477134436967 9.151952458851963E-002
-1.930961315572436E-002 9.24034692557442 6.76310946330783
1.53367060066776 11.7066526625939 6.80734758422199
3.51687404601785 11.3000649711304 10.8896175154607
2.05218417139005 9.66609737900810 7.98313971991919
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4.79810901095855 5.89508720662382 2.28260482786602
10.2822215238894 3.13412224486408 5.31121627272918
==================================================
Total energy (eV)
--------------------------------------------------
-1638.92319901107
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
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-0.703387831807924 8.115898783424275E-002 1.45820914674092
1.56715653960083 -0.730271119889480 -1.06252647947306
-0.305716187018752 -0.407012139451829 0.404038277140059
-0.400501281849975 1.13127635982550 0.323459015825986
-0.291339172671163 -0.514745384011590 -8.602802903218437E-002
0.655848463224148 0.981136351376199 -0.902893377762027
-1.34693904869284 0.903040952286717 0.484437811213382
0.641301766991087 0.698809361667432 -1.05739350874609
-0.794637977687798 0.223286602369363 0.704535616120346
-0.305631281718753 -1.00460527027674 0.528499391486982
-0.626462424844289 0.236782005478638 -0.973193568399493
0.892800783567716 -0.702546160765676 -0.263835487729170
1.38368471786194 0.968100563815604 -1.56069003822116
1.29802327227228 1.42666469052936 -0.168267373606962
0.312618327987673 -0.981643358810961 0.488166889833815
-1.43085975526200 0.359645062435793 -0.958761153164618
0.274142491402219 -0.780365516814143 -0.106348299668044
-1.35861397900957 -2.35357744307972 -1.52502960520134
5.552932538357348E-002 -0.195494489223317 0.274173672308035
-1.21939499940826 1.54799982592990 1.73095892097616
1.72872633792616 2.02351456020579 -2.14568340357695
-0.500809290609678 0.714189588570413 1.53198118836778
-0.582533266671058 0.894537379294386 -0.829193407134347
0.398785099303433 -2.12168671210530 -8.451778913843409E-002
-0.456579908807395 -1.00203602694160 1.969855241096929E-002
-2.08607863950043 -1.57854073072433 0.444826643014444
0.342865102785644 -0.325847560809555 -0.559955498013238
-0.147057543639025 0.848722989548245 -0.595543285636995
1.31765460954061 1.98462917702985 -0.656455504219089
-0.303834305910354 0.365967073488037 -0.892907530139482
0.796220619738545 2.384459671437236E-002 1.13574352494849
-0.696879340175768 -0.357961390796766 0.625365950546647
0.224609275249796 0.772827782039509 -0.116308192229013
-0.795335379123384 0.701648744018844 1.37577690599272
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
104.513742697375 148.194506170828 42.6692710022758
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
90.6637356213027 -52.9487044390760 45.3931249680408
**************************************************
Configuration num. 106
==================================================
System name
--------------------------------------------------
SiO2 and 5 H atoms MD (nPT MLFF, continu
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
221
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 72
O 144
H 5
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.4989715884366 7.946678581591541E-003 3.511838533266998E-002
-0.350212532418857 12.2095946923287 -1.447660894763059E-002
-0.272671718639328 0.288688660007468 10.9080324948489
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.951155180821736 0.307274426701534 10.8702542809141
3.19887481570458 2.17086467040427 1.32974411677811
1.18536875808391 0.225435266115992 2.72649803018821
3.15261698527719 2.18769484019275 4.01487496436366
1.07127377837324 0.212606856223132 5.40322560860299
3.07423564000067 2.32135343574726 6.80595462218795
0.961827062081419 0.302697463222844 8.21097221093411
3.03861649518347 2.35858538048511 9.49322233588644
0.810903491741376 4.39276276056092 10.8484373140605
3.07248257806153 6.31464785245866 1.28913676914095
1.02896270928362 4.25131818926185 2.65581622415527
3.04969065269312 6.28025190900944 4.13680174497422
0.923032566550058 4.31348811907484 5.48172071520240
2.95644346698307 6.34823702996466 6.77380218037033
0.845028791547746 4.37643675912656 8.14721420535246
2.90494520563483 6.41227726649604 9.45587244718164
0.927849271208454 8.23047303205586 8.846542749760636E-003
2.85159172755340 10.3338411518061 1.31265622644330
0.894401129344182 8.33736230281536 2.66911695908466
2.93030197259727 10.3420584179078 4.04966061875979
0.853849470924116 8.39079069923649 5.43905705941421
2.84337578282776 10.4820612223306 6.72977593301893
0.735613269335204 8.38608187578117 8.07296248378252
2.82373022641667 10.4524038249452 9.50341929748827
5.37521466079427 8.879280276959886E-002 5.145268292248636E-002
7.35216967992977 2.06869978726792 1.35118056985838
5.23789127033735 0.166945184841238 2.79547386619866
7.23656890097206 2.18500506434977 4.10391796707247
5.30543326133889 0.237760693859512 5.51320149022660
7.21269950300108 2.26621008105530 6.84968345928073
5.11825026304768 0.233778459424488 8.19353760112826
7.28971351526925 2.32630289940106 9.56016679100071
5.03116411919577 4.35310585316654 10.8351304410469
7.25692026133189 6.18227299075622 1.26643975495960
5.30070411894547 4.12642936980116 2.68116565945277
7.26073914705820 6.34407733133023 4.08835099633034
5.15775315341426 4.35591812921781 5.45743487451646
7.14624288716557 6.38160491674217 6.74212318530888
5.04100633143421 4.34145898613214 8.10161480740320
7.05942335511535 6.38196912159890 9.36148650732757
4.83020916244939 8.55576389278207 10.8957098927502
7.11781594115697 10.2410034010566 1.27514381367262
5.11054861307170 8.34170464220769 2.74076252634629
7.09767754473190 10.3044428459471 4.01012874297702
5.04693678927346 8.41816907572569 5.43350613526702
7.01740177148972 10.4257277550602 6.81607955492306
4.86163426464019 8.45369584153431 8.11723705268393
6.96019285527410 10.5492304867120 9.46365196984797
9.31279970186532 0.341374052356017 10.9185010938280
11.5158255353698 2.14413849958381 1.37621045017105
9.50033896435415 0.127020445856264 2.69804302833637
11.5336341119744 2.20718173063360 4.03626567600162
9.39316637988432 0.202718887997133 5.38623436778710
11.3552422363349 2.28187359361797 6.76961639681637
9.32859033147829 0.373569340371859 8.20372933026571
11.4329200827671 2.45370594515716 9.51773592633702
9.13475678582121 4.35859145806697 10.9238631302976
11.3732199353676 6.19613636933909 1.38350683100151
9.37334437705941 4.17517762047813 2.69218302129017
11.4347989014383 6.30510149596891 4.08342785253591
9.26293537461055 4.39908528591827 5.50336158297406
11.2481017713331 6.40985035505550 6.77756043520316
9.21958064151745 4.38337002287455 8.29540654003372
11.2337566092217 6.41098217470589 9.52399893960734
9.33612905614177 8.23910988501230 5.341430783899556E-002
11.2662895489559 10.3136917438525 1.38299558136127
9.17449009196649 8.26036358794740 2.66626906914058
11.2291213770257 10.3868751823092 4.08354623990433
9.15877269158907 8.38723112736320 5.44231197458124
11.1831435293046 10.4891442272545 6.81419232744285
9.15026991593846 8.43212257416281 8.19574826631018
11.1356229743391 10.5873400145112 9.54620025588673
2.41985865748514 1.21305624115410 5.32849288991312
0.378121808110285 0.966994039426292 1.33452550620053
1.83474093250434 3.29485947891069 1.38442082587804
3.86697153769722 3.05117468128571 5.47258503862568
2.48946948054627 1.31940917149555 2.67985586355849
0.292063771970054 1.03994481225348 4.00414360691316
1.73192792140000 3.42243683926674 3.91514893320768
3.90890425850458 3.02066464380213 2.71601632475233
2.26385034222168 1.45724569623671 10.8216876066177
0.257609233729905 1.11736007788758 6.81071912695047
1.71603475570641 3.68181988283345 7.00373786420716
3.73531668230720 3.22855977783932 10.8650136467925
2.34387000437346 1.49158573325799 8.15684961374015
0.228467552520317 1.20418285991432 9.56052128326316
1.66703391070733 3.49995534496911 9.50622036177614
3.79645012187530 3.13548847346800 8.14504041750933
2.16637950344653 5.50322260472973 5.38363516500414
0.277353563980623 4.99843764579080 1.33577119869164
1.72858894046764 7.45958104851785 1.32692785591524
3.75963808339348 7.18104696791539 5.41046631326199
2.38040482670571 5.50782334013093 2.68461138190783
0.180648601126055 5.08183786008437 4.06924432426215
1.76009844770306 7.49210243998978 4.06118005752390
3.89638561014414 7.11151218786713 2.73071652975787
2.37869739910653 5.25552569386295 1.394860315832155E-002
0.173221163763090 5.22599202697000 6.83271711927274
1.60264077684793 7.57004618540525 6.77337082038137
3.60794622764497 7.32759735932150 10.8516256753390
2.18227953718519 5.63778836473498 8.08779018334223
0.127271903946852 5.24413235937836 9.52059867530426
1.59939682644322 7.52081905398965 9.40458006063190
3.71980712977984 7.16113538353178 8.09503072697774
2.15124524495066 9.58515265298288 5.41302595681236
0.143769926959997 9.10924790524685 1.29750696374173
1.62003966570655 11.6337759897639 1.32139308233605
3.64245304082244 11.2831195113633 5.41560992390317
2.21780378709166 9.54309786534324 2.68737807544725
0.139192451513002 9.06833708442928 4.04106300791651
1.55601641571612 11.5909252317669 4.09824119160235
3.67747547728696 11.1537137727273 2.73505743615688
2.27423922254001 9.36087028865412 0.122746687209058
-2.753819672226356E-002 9.23000627476289 6.75699613964434
1.52210824779825 11.7090942972647 6.78847811524406
3.52771882715002 11.3081281794183 10.8963676743730
2.06359597397002 9.67555567657262 7.97578221141876
-0.135950251073134 9.27689141535130 9.50002950838622
1.42297042958957 11.6880504420409 9.56302302377704
3.55716950818833 11.2713622365704 8.18230814843459
6.50283881642433 1.42077046618279 5.42755579357703
4.59767985361530 0.934682303848823 1.37822932667192
6.12751519565191 3.42484609910160 1.29115197549068
8.00820156209608 3.07650712040044 5.40537187260731
6.55873025992835 1.33160221987475 2.71659263371467
4.53985697980898 1.11187193860302 4.02983987456896
5.99274202194792 3.43502879893458 4.07007906695258
8.08241092943921 2.98697671220589 2.62935796940295
6.42707058105702 1.48409497629590 10.9053271623272
4.48347525674140 1.09349776993732 6.80503941850310
5.98964460180911 3.59486858052424 6.83855423059814
7.83944215057437 3.26367631191406 10.8957586868100
6.41212934828708 1.49454071662441 8.20769338548374
4.35495874564331 1.15487919280059 9.57512038071626
5.88892048806871 3.57034086690335 9.60621024369632
8.01898138699070 3.02807519787859 8.17997418907654
6.41849590953289 5.48066019127713 5.46719848341274
4.47970001933636 5.04070320756519 1.19684082944330
5.90969216134490 7.45842366585484 1.50339240728969
7.92755780653707 7.16672921758881 5.47588564640582
6.45571519968167 5.51810051950468 2.70773963615285
4.41070454403454 5.12710216146414 4.20385656806325
5.86821787653201 7.45514796265175 4.02825410166940
8.09010195982278 7.02363680197398 2.65616296355508
6.31147150911755 5.56285705128992 10.8393220566358
4.32995250050822 5.15263391003314 6.83129260309425
5.80790600720242 7.62333346760326 6.82908075229596
7.81156269891368 7.28725689078791 10.8105901391247
6.35949561575214 5.50941812869866 8.13050847546015
4.27928434260892 5.28624712109638 9.44386667076442
5.72526221243593 7.60746744227595 9.40759585501846
7.81625592725625 7.17623401801255 8.11572530001729
6.30442266589183 9.56521694591649 5.44623493663535
4.29512739090570 9.09310825415848 1.37684430521040
5.83737270708179 11.5401408781794 1.31633875554861
7.83671017275548 11.1658807614764 5.42736380554168
6.35641653815775 9.54239647727678 2.71309384662456
4.21499805291873 9.18112231919413 4.08038812131758
5.79005127038047 11.5799217158548 4.06744492914598
7.85080913732958 11.1035197948650 2.67077925924942
6.13024779894032 9.64837041896814 10.8493707866325
4.10361251486483 9.20482437983252 6.79290468144958
5.68875488727524 11.6552133106966 6.82714208540754
7.68336863528738 11.3342012281580 10.9003877236101
6.22958200937118 9.66828348335685 8.15615641255519
4.17109400024919 9.24997665445646 9.47002762402058
5.60529659928209 11.6426626810903 9.52108323816673
7.69395359003174 11.3009306370988 8.14690528071768
10.6646653900133 1.23933875620802 5.48133245074753
8.69577810389277 0.920074952471703 1.24584982400411
10.2508318561667 3.43836382832198 1.31451578796721
12.2335031525433 2.99051012615669 5.44936592873341
10.7362872883952 1.35126064153051 2.72173060531238
8.61028254418180 0.985304861607497 4.03459169946686
10.2247633536227 3.38314975437367 3.81716000172273
12.1857743983951 3.03982799340462 2.70733186660809
10.5151977099349 1.58528697671811 10.9169978809507
8.50917828253450 1.04266458092350 6.79158820661093
10.0819090023815 3.67551970130205 7.01674298190673
12.0283123650587 3.25115683124800 10.8902680207387
10.6883965630313 1.50411794244755 8.14620472363636
8.49259295988286 1.13000618927746 9.53702304878344
10.0104686912066 3.56390117029979 9.59422981224637
12.0968256322787 3.14143353033695 8.21546577238784
10.6756211657961 5.44967469977514 5.48112939658801
8.58017307626330 5.05590335473989 1.33271346845079
10.0860128531568 7.47665524345096 1.39820143172745
12.1328539270251 7.15148556995233 5.40941950456274
10.5127160825472 5.54439057806998 2.77145607315093
8.53304594123469 5.09237410869143 4.08604959348399
10.0144647392231 7.48118022061150 4.09786423430547
12.1552446554372 7.10456210710257 2.68371192128003
10.6769114716463 5.34610706158767 2.587593884525534E-002
8.47449780049536 5.15286004069851 6.80671726006789
9.90090959431799 7.50935873694397 6.84999399806389
11.9910265540090 7.24258800605368 10.8903701073741
10.4783895645405 5.66423699500966 8.23079160695259
8.38275185370838 5.20145275557208 9.57554344227061
9.86466525709092 7.69705920193697 9.58353135921707
11.9414695353697 7.23079262526293 8.22231671992462
10.3936329635047 9.55110996048842 5.45156998592464
8.47152061986207 9.13006355732099 1.32093566428092
10.0357092616674 11.5248302269831 1.38146676837839
11.8998777342405 11.2911806837803 5.44870039607059
10.5109659276952 9.53359928440620 2.77881011571494
8.36892778361177 9.09339074598031 4.04628945642591
9.91215332582666 11.5006802953078 3.97169593830243
12.0659736247282 11.0849844616303 2.81600677533968
10.3612463892598 9.70832346153775 10.8703566937238
8.35564339410391 9.17625862045900 6.86439780710700
9.81508925278984 11.7297862003919 6.83716878998383
11.8059154304120 11.4357885664869 10.9251395489904
10.4599067645360 9.69162880790726 8.16361240964702
8.26357090119383 9.31722244166128 9.55962512237935
9.75347120662719 11.7140406438862 9.56936917625284
11.8990328915849 11.2916503514725 8.21912552374984
1.28487800409799 2.61640595767519 5.68413382513555
2.22861658754632 9.41964665728530 9.27291168568020
5.36331490636750 7.16263397029800 10.6244420071358
5.04974651056622 5.90003077549864 2.30860121772338
10.1385279039704 3.30119214404948 5.20873053863163
==================================================
Total energy (eV)
--------------------------------------------------
-1637.79248601850
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.149330697646349 2.13558287434781 -5.780955077001003E-002
-0.469683551030044 -1.19348371277610 -1.13247731438613
-1.40461440500377 -1.53339406819444 -0.765396969955367
-1.00830165116100 0.423651756023504 1.96300657517569
4.196574582775420E-002 -0.242477806337677 1.36298000658365
-0.982428511208793 -1.23562055967944 -0.708449235205574
1.90524128910028 0.304804817381821 -0.982044596166614
-1.08257622413475 -1.14124761603199 0.912944957989399
1.10624767288029 4.263409082419720E-003 1.03038530127303
-1.55496703600938 -0.856343828404739 0.596283909186108
5.165533708460905E-002 -0.257936053854785 0.504947731088347
-0.804664220756941 0.759619859944561 -2.19603365020937
0.881069446422173 -0.938795911735877 -0.696790038504776
-0.113160752681052 0.678797095054355 -0.207233943190002
0.106174607357922 1.18762713762480 2.90248625374197
-0.479862116317598 -0.363494762435942 0.195394401151138
0.733073829612493 0.457731181908800 -2.10345909119211
2.03769148165826 3.393305448340223E-002 0.740921490761504
1.29702989651683 -1.00969499491330 1.05713210366094
-0.910121325402049 0.827491811282761 0.603897263444271
1.14131582823506 -0.653328239602554 -1.11949997696489
-0.926665066656108 -0.145879282361943 0.692902931017628
1.33085160142791 0.780332371170741 1.88754122547324
2.47106930718093 6.63822956301468 2.65763262529501
0.246176514686534 -1.06342859710672 -1.21326789516954
0.860517199477759 0.169074522464472 -0.243607434533955
1.88328616412811 -1.02872169792855 -1.35680683980251
2.46330803564312 0.592287191452366 -1.03496442071007
-0.917388599518696 -0.794416494013307 -1.50104132205231
0.803097319224344 0.160655543970412 -0.879937956898310
2.07957159146414 1.30161563074970 0.912584244427284
-3.10732445062069 -0.159191855220755 -0.521956682351835
0.367214507409103 1.59104251072676 -1.30727312221774
1.61361009535189 1.48946318943923 -0.861531031437209
-1.04101066042944 -1.08132157036548 0.248426981688495
-0.101718449328311 -0.388430644395793 -0.276107502244063
-5.687818757359102E-002 -1.69111335419026 1.14684072513804
-0.885466963528861 -0.827311811970348 2.11165181522581
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0.341172409245079 -0.689545454278293 1.82235745820074
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
109.263490807112 152.814551119394 45.9583274591347
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
94.4819827800302 -52.8435546199959 44.0837308350020
**************************************************
Configuration num. 107
==================================================
System name
--------------------------------------------------
SiO2 and 5 H atoms MD (nPT MLFF, continu
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
221
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 72
O 144
H 5
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.5015249453386 1.178546646790978E-002 4.121227478929240E-002
-0.350298145781107 12.2151123914891 -1.748070038829097E-002
-0.272700760465450 0.288719407772255 10.9091942918428
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.952526913848030 0.316953264873382 10.8594602306132
3.20107585456895 2.16595089335408 1.32604116398914
1.18593017784925 0.228531993696540 2.72726271557219
3.15619151442235 2.18881816495707 4.02507998588510
1.06792023676351 0.212018082946466 5.39881054510241
3.07266587115152 2.31631222114720 6.80919943565874
0.969344475441285 0.300271338847479 8.21580304773378
3.03087099855499 2.35674120910677 9.49940107753882
0.806175894122734 4.38936176435106 10.8337919923434
3.07015965299944 6.32650411096333 1.27993881442385
1.02884082479320 4.24752797773265 2.65829942831651
3.04406810771590 6.29069647232887 4.14865242473945
0.922258629781811 4.30643665094670 5.47127345564552
2.96696413365054 6.34436760625547 6.77403401716864
0.831037053458820 4.39256004473327 8.15703846923759
2.89792174674783 6.41097586327390 9.45799914339719
0.921966974962517 8.24705523755724 -1.075896155784075E-003
2.85359069863668 10.3487309863469 1.31432584059549
0.895358028799528 8.34510456955638 2.66311781078564
2.92711768615661 10.3574033110265 4.05565610873566
0.853714553665805 8.39010347353881 5.43368513471083
2.84979376201392 10.4801180208148 6.72110907190430
0.736506833084700 8.38194394572861 8.06980677680291
2.81702075218693 10.4515750614572 9.50671147074278
5.36992413933230 8.701344318426280E-002 4.653377216072510E-002
7.36250418574988 2.06815099540918 1.35225308698974
5.24948887389185 0.168419171785493 2.79661394816404
7.23942388006317 2.18828978492826 4.10535141141305
5.30297529147472 0.238370829646574 5.51939798811015
7.23198510665628 2.26974054220218 6.84868760695966
5.12243588364559 0.235685496706023 8.20182346425010
7.28507210930960 2.32774964088935 9.56502040142384
5.03506906416142 4.34818425678014 10.8191879142327
7.27708194506197 6.19164627097446 1.27607925775637
5.31640936407571 4.12241491994991 2.68327094505608
7.27256746786107 6.36074990076887 4.08592392726638
5.16821809955937 4.35785148215062 5.45947886518825
7.16041771342632 6.39924357127169 6.75216207437036
5.04285068381046 4.34479275053962 8.10946601491472
7.06335275119432 6.38734268623931 9.35862439108215
4.83125428926523 8.56976246008637 10.9047013033671
7.11211695298172 10.2467245910822 1.26381240709843
5.12068128790773 8.35496934663634 2.74092687811331
7.09926788019544 10.3186015437107 4.01771989220272
5.05956791396831 8.42482360664355 5.43008318181633
7.02751989783646 10.4352005818112 6.81909741156008
4.85970534903590 8.46976446713809 8.10566410719327
6.95789400548546 10.5606795036411 9.46960615596478
9.30510169553947 0.342921266039919 10.9223390040999
11.5210301752504 2.14736838430200 1.38021702569660
9.50326046178121 0.134200745771885 2.69401292513836
11.5365909067768 2.21170028503416 4.04485297687618
9.37888106996619 0.197346308128634 5.38513086305669
11.3489304674013 2.28288856978265 6.76830172805068
9.32412258776946 0.380242908586647 8.20135255374458
11.4355342826786 2.46429898936019 9.52576872992241
9.13872132855014 4.35932626901838 10.9239357412196
11.3810173321100 6.19676358570542 1.38675436074571
9.37624334950621 4.18414024496587 2.68134787262386
11.4369854061847 6.31148098064556 4.09757622410227
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11.2595323804518 6.41657853262262 6.77768015689732
9.22334353546917 4.38359870209440 8.30542585826432
11.2372232914626 6.41847255126496 9.53300198056691
9.35073169596946 8.25168274633938 4.875272261845778E-002
11.2760628288388 10.3186081512742 1.38444550003297
9.16779163686886 8.25751229472939 2.66590626457966
11.2385018007235 10.3915540849090 4.09630320732748
9.16261702631011 8.39944281721553 5.43288518929820
11.1932747770227 10.5055985326089 6.81725454861284
9.14201450273253 8.44693727414596 8.19323452220051
11.1272814827149 10.5982523797197 9.55214030183464
2.43893029590149 1.19398377185928 5.31654459765885
0.386447014251076 0.954288728047381 1.34309802538841
1.82239581250142 3.28786148819234 1.36209254023620
3.85859036208985 3.05042111747608 5.47640238001731
2.50238392317443 1.31338509348144 2.68886244775913
0.281678718319631 1.04509004285994 4.00045108778465
1.73631950803905 3.43018977150829 3.90393876491479
3.91330675370466 3.03040620939913 2.72488723106992
2.26301809821663 1.45131088847265 10.8261423066456
0.266854543920261 1.11279411100167 6.80332430281206
1.72171069241408 3.69716736029956 7.01289611241606
3.72890172993791 3.22743261934249 10.8728439152655
2.35437817562395 1.49841198378672 8.14902358743246
0.221430673472998 1.19247735509581 9.57070207476149
1.68260220058208 3.51142392474599 9.50807178831658
3.80299709404280 3.13430827646606 8.15729680788143
2.15677514105800 5.50720010354993 5.38698538502715
0.276698765584510 4.99471580367663 1.34212952126630
1.71758005643893 7.45857763355280 1.32693915235356
3.75073286614405 7.18793361349970 5.41743292717318
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0.187877888069861 5.06335578451081 4.06554951482344
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5.30409245468443 5.92596328682023 2.29521028333622
10.0321134189472 3.44660109644051 5.19550306539246
==================================================
Total energy (eV)
--------------------------------------------------
-1637.66153170569
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
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0.118871328767333 -0.498955617457474 -0.195014575615207
-0.251133566355699 -1.419692612267707E-002 -0.754550570909735
-1.06682441163329 -0.986144859677556 -0.843374925513390
1.06964834543720 0.244625735122890 0.839418451763646
-1.03369152441971 1.18449283383517 0.238053913951336
1.76699606274234 0.875481714509845 -0.233930818581008
1.79216924360118 4.10310181825203 -1.35430750629246
0.444796215300093 0.115180831207774 1.92719669237317
-0.458804923331775 -1.14291912129589 0.112810474112575
-3.50541389848303 1.23810499451176 4.028103963659420E-002
-0.783788135036405 -1.49297095483949 -0.689652636335204
0.131997512423786 0.296085164740630 -1.901075596367345E-002
1.27043575780077 -1.49809783524849 -2.14810996362181
2.53920558932957 0.676176137109106 -1.01316663121251
0.950127465043219 0.553549986822835 -0.536184355451906
0.217679252773473 0.641274929325968 -0.329548865342190
1.92323197318468 -2.96558754506607 9.423852232361349E-002
0.903648355643796 0.217945076397686 0.353091651289256
-1.75171476925169 -0.616780574029748 1.21160980916657
0.360677842460866 0.219795958584274 0.419385382890570
-0.414108897748402 6.625138028877403E-002 0.641042959221098
2.09651714342675 2.04505477491059 -2.18677661144152
-0.944616254153916 1.24069951724276 -0.838920581674831
0.320166837335322 -1.39527774987386 0.554684166016444
0.453839249258416 -0.218151059969917 -0.360092332494372
-0.369997614862187 0.573666307922382 0.921933302799136
1.23390824324866 -0.655334213071573 -1.05822001894784
-0.865771790382832 0.383792594766012 -0.569914206523243
-7.633633016966811E-002 0.300162596286123 0.542316746249291
0.424882977139708 -0.260388584376909 0.733992439816295
3.135387781495969E-002 0.293366013320389 -0.740800345436612
-1.60962521084733 1.58702700305920 0.885849010031718
0.596513623365510 1.09347949476550 -1.00101658763326
-0.561800369246153 0.294102159968812 0.275288675138210
-1.43673352713204 -2.06116281728788 -0.740650619981123
0.620671213685625 -0.479207033757710 -1.15139322604785
0.654944049891910 -0.866848156232013 -0.449127560472281
2.06125133599227 1.60225256527918 -1.86359097734240
1.32659479725678 1.44349605920122 0.299017218543025
0.265429175700850 -1.24974349694905 0.443078405677347
-0.370702510226587 -0.450987891638975 -0.123450723945994
0.708763297858186 -0.661061456124578 -7.503499669845489E-003
-0.444916221965073 -0.795420713088223 -1.58110929624071
-0.463407936316138 0.352653483715315 -4.984725221014608E-003
-0.525140878536252 0.776211039799793 1.74977843006387
0.751917708887616 1.47107603016959 -2.26809475864733
-0.586802604303894 0.704225277192391 1.30169381713731
-0.529893365438530 1.01542618196927 -1.51901198824838
0.974217265463032 -2.18283201183715 0.272792721410469
8.012367648511963E-002 -0.637769500071671 -7.944744632540211E-002
-1.76381070144381 -0.571003589135905 -0.342514955902712
0.161064106127221 0.375885233930398 -0.986471887560436
0.703924052158260 -0.272524065679505 -0.823441161035243
0.651257253395342 1.17122628819409 -1.20171846224062
1.97901884810436 -0.621556638456996 -5.069575718507635E-002
-2.44814909971408 -5.77437260313505 2.16011906387028
1.37958827134084 -2.25663798093644 -0.517592863385518
0.871105622831204 0.855631356986544 -0.372065385285534
3.10424056427315 -4.05179353671978 0.682111142632335
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
111.675251373611 154.280125355062 43.8931878476827
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
93.6533886650142 -52.0953967837912 40.7034970121928
**************************************************
Configuration num. 108
==================================================
System name
--------------------------------------------------
SiO2 and 5 H atoms MD (nPT MLFF, continu
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
221
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 72
O 144
H 5
==================================================
CTIFOR
--------------------------------------------------
9.765497640576259E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.5045083244620 1.653049894943792E-002 4.714752676594174E-002
-0.350387641354507 12.2208579354401 -2.059452686035068E-002
-0.272733522643367 0.288754094425087 10.9105049187869
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.954706257702016 0.330364944408109 10.8565202891503
3.20385701221443 2.16294868725549 1.32214193472331
1.18636891498496 0.226380476454778 2.72789781569586
3.16059759637505 2.18929535437657 4.03583493675393
1.06279450360670 0.215949849760275 5.39594033084975
3.06914723687518 2.30725533977499 6.81295534060748
0.978119575724101 0.303830591723208 8.21594780930409
3.02332133265191 2.35116302341426 9.50657097169855
0.805332425888611 4.38686152965919 10.8234320352065
3.06590647542869 6.33369459289427 1.27338484075125
1.03329649006243 4.24555853061134 2.66170823565268
3.03485919452590 6.29623228822702 4.15795177296329
0.924556489062013 4.29840191958128 5.46043447193842
2.97311148023038 6.34393706011947 6.77446313130650
0.821502616881590 4.41308980097990 8.16341614498258
2.88991636572153 6.41531564553427 9.46125752037645
0.647023025127431 8.55549069143206 10.8942483654994
2.85989402439392 10.3645281883208 1.31271675343041
0.900480679433187 8.34813132071081 2.65992601872893
2.92225858386568 10.3734559836200 4.06306701021600
0.856903176030000 8.38487005687592 5.42619779565801
2.85250041358726 10.4782750426027 6.71694677051477
0.743434915327157 8.37461014282734 8.07222754680760
2.81532594409372 10.4585050772210 9.51384373781698
5.36686366942389 8.264007639259857E-002 4.520889422408039E-002
7.37550302333406 2.06704530609646 1.35180306850342
5.26063513943631 0.170630392674454 2.79802247189936
7.24297552687272 2.18943395492747 4.10466002775317
5.30050443900419 0.231928849667154 5.52410197372448
7.24756831349958 2.27146943635903 6.84783121759709
5.12382266536543 0.238305933352495 8.20483594987734
7.27993901248953 2.33122032919411 9.56805303435647
5.03876513175235 4.34872535421766 10.8056145145155
7.30263229121055 6.20294376212923 1.28430428223291
5.32772747289789 4.11885024647939 2.68557508004736
7.28642833282877 6.37951182113334 4.08328019848834
5.18078015090578 4.35337992799759 5.46248782979020
7.16650565229675 6.41371249358329 6.76438785616237
5.04698502386321 4.34538581302404 8.11748921089829
7.06802809229503 6.38972580911916 9.36437778428272
4.83692860015475 8.58543365513422 10.9104901031903
7.10711657461886 10.2579088012407 1.26023759264361
5.13030466947446 8.36765190461059 2.74484645875407
7.10149466777681 10.3326099090536 4.03018966073730
5.07109063510446 8.42827042236981 5.42853051334318
7.03547870646416 10.4443563687657 6.82613053699204
4.86038285168235 8.48404347474251 8.09992332412802
6.95493795357466 10.5683127300941 9.47637106497520
9.29299583810842 0.344257428200452 10.9225525631505
11.5197253927246 2.14957485554312 1.38214303382841
9.50738669195848 0.141385775796967 2.68911794091117
11.5324937732717 2.21488447640587 4.05219576389299
9.37237806809651 0.197515443255980 5.39198682633778
11.3462701122804 2.28864972523639 6.76917485556680
9.32086793114646 0.385966569771752 8.19724021512132
11.4314056983361 2.47112983520125 9.53494556364768
9.14461728726669 4.36099299873968 10.9279881241125
11.3918318065403 6.20171416227853 1.39032076573967
9.37741702495897 4.19400898638709 2.67117479674585
11.4404651827054 6.32097331499267 4.10914746532389
9.27119787249950 4.40688039125880 5.51777705964165
11.2700419689795 6.42389889391966 6.77886538860951
9.22730585607115 4.37991827139175 8.31190797899643
11.2427182967620 6.42776292049430 9.54908433111869
9.36157278018453 8.26668742209727 4.509960014957271E-002
11.2833846714751 10.3232194702107 1.38547269665342
9.16606739253692 8.25678093641881 2.67005877900281
11.2456017847525 10.3974133359551 4.10635592428835
9.16698118845447 8.41136361258274 5.42232792331844
11.2007993038596 10.5154390481199 6.82032793844655
9.13742025856091 8.46761342958795 8.19203793786521
11.1221695363480 10.6113398982447 9.55629063368488
2.45338689027146 1.18705634100703 5.30881533913314
0.387523786998201 0.951038904905662 1.34999433773784
1.81239333205402 3.28980891356498 1.34485184417267
3.84898342459656 3.05229001619531 5.47419356759220
2.51201115704812 1.30930299485939 2.69650080284629
0.276838899245639 1.04802380429451 3.99032473699875
1.74281815952159 3.43348818394494 3.89554415042143
3.91427961327124 3.04628670696779 2.73936824208467
2.26589485996422 1.44461699491996 10.8369700439392
0.276771205891098 1.11330971385247 6.79974573379585
1.73080085484309 3.71444271959716 7.01500393482626
3.72829017291296 3.22655215172260 10.8787476027604
2.35978436532307 1.50068245690753 8.14620784924595
0.217975143075458 1.18883002474737 9.57261630424563
1.70095637358141 3.52450523830512 9.51801608867548
3.81362112659447 3.12975295680087 8.16789136942000
2.15040217220174 5.51190689317734 5.39502306315967
0.277947850833153 4.99140864424779 1.33968996075188
1.70913885035373 7.45707269207698 1.32364127716405
3.74696450638566 7.19243271709470 5.42708999505621
2.39553719437580 5.51138256729850 2.67607983460305
0.195860293651896 5.04988253730047 4.06353455952569
1.78367387425891 7.52404460064584 4.08298783913000
3.89574765964604 7.09050253501674 2.74171866271727
2.38972938312905 5.21135672606762 1.252162400552347E-002
0.142259398712550 5.26761376126745 6.85022676135368
1.60646848013903 7.54173274850020 6.73115620432358
3.57059714268775 7.34398099929880 10.8817561515712
2.20809785126143 5.64941497075414 8.09316514265235
0.122363835958282 5.22568566113314 9.52572356701180
1.59686681673823 7.51220076245020 9.37878322173493
3.74573684398555 7.17516607142372 8.11765938911666
2.14663552583360 9.60955811798467 5.39019390378884
0.142049636943063 9.12934628567520 1.32911585728073
1.59776286632895 11.6266498181683 1.30342029686773
3.63433066662268 11.3080848559608 5.42559859762233
2.19230488344478 9.53778771934962 2.71287381683819
0.116548719193268 9.08522035384799 4.02720052980536
1.55585065951737 11.6083095465709 4.09247382184616
3.68087614831451 11.1837031676411 2.75030496549099
2.23177801941599 9.34380305912769 0.175161416167026
-3.058389331249570E-002 9.21862172108308 6.74315546328629
1.50262315232542 11.7164858233404 6.76146015570029
3.81870386568206 11.0152012539318 6.796643281219092E-003
2.05282337567627 9.68761838625701 7.93543763976625
-0.148761681562609 9.27273638490392 9.53306513021387
1.41908524025009 11.6834083437814 9.56028857614859
3.52899426764520 11.2828118501880 8.16767268615479
6.48879133046543 1.44485889698092 5.43701804868951
4.57869199293175 0.965423303072045 1.38985531431271
6.11832367724115 3.40392105813796 1.27633147343058
7.99177195019392 3.07086430193648 5.42953897788275
6.60223136229396 1.33743105242067 2.72148942186882
4.54967744917889 1.07570748726959 4.05414340626772
6.01749864578908 3.46328550250902 4.07395793593817
8.06742361865493 2.99112096647206 2.67428327278564
6.42223515210028 1.47332020880742 10.9250580629153
4.47654920928275 1.10134264613536 6.85293457171478
5.98868394375048 3.53970120317932 6.84240682839454
7.81229443367788 3.26881097311916 10.9261036329392
6.40626929565502 1.49269803827251 8.24644799111906
4.34696368482818 1.14155312449386 9.58701696656030
5.90844157667087 3.59225085577022 9.60254756767128
8.00204071258339 3.02531473332108 8.20395176870337
6.42532316315506 5.48410226744574 5.48303538129836
4.47264455276104 5.07292112060222 1.23087336436957
5.88636176144058 7.42743898132056 1.47036726699227
7.92126188214238 7.17444006502670 5.46807695916612
6.44249600631463 5.51227741789154 2.68801284659710
4.41488491253480 5.14831110874113 4.19470156845680
5.86575557159836 7.48015201488138 4.04205103985151
8.09086374402771 7.02347357519988 2.68107684142298
6.32671630052492 5.56769082694721 10.8598164571111
4.33176687505345 5.15974363351595 6.81019166523905
5.81301945468851 7.59643162259778 6.80516082734004
7.81306851778447 7.29680840633384 10.8369344011618
6.37082349792176 5.51419040393611 8.13342864773366
4.28404809083067 5.26965748712191 9.42899337962787
5.77032008121388 7.61944247018186 9.35403370908737
7.81151975202403 7.20337545723151 8.13805432582263
6.29500968623493 9.57586968204087 5.44945081666945
4.29434066233932 9.12609634167886 1.39807600774582
5.82119464121252 11.5295286676212 1.32501543897134
7.84908931454598 11.1842443996914 5.44395301390078
6.35075971569288 9.56883002835824 2.72425807544200
4.21852996815475 9.15739775269026 4.10044931594101
5.79053185894494 11.6135257564385 4.07379516215848
7.86158602609071 11.1380202216309 2.69966564250356
6.13743907570096 9.66266163957931 10.8430762775359
4.08413646515815 9.23356129814837 6.80791351951307
5.68277037253050 11.6436676284241 6.80988681487482
7.69568740527189 11.3537638080143 10.9017229844628
6.23406530704605 9.68120283086194 8.17047970420413
4.14628887146300 9.26348781247029 9.45595372715111
5.61835807781391 11.6564648607621 9.52612168796553
7.68306256186984 11.3539981212265 8.16785187831383
10.7005621320016 1.23879735770276 5.49351593307170
8.70183734687514 0.886383635627970 1.28186327788311
10.2447674236055 3.43474418381229 1.33174847696599
12.2128245544256 3.01138234216063 5.47556309084531
10.7615376191079 1.36777283102080 2.72758606312207
8.60495511171450 0.936225947931492 4.07315923680689
10.2291003288987 3.36922700353056 3.74780017611845
12.1900045218727 3.03383135855529 2.71474643541222
10.5070084892491 1.60003983843996 10.9470159052479
8.49581143623843 1.04207732560656 6.83050383241593
10.0542384700474 3.71129779692231 7.07064376723647
12.0117162516426 3.26797782994656 10.9194724274292
10.7097708009036 1.50591565918182 8.16607112355319
8.51244511142896 1.11704099824466 9.54980598972141
10.0195132993011 3.58677091696336 9.58139623648793
12.1203907895484 3.17281414144507 8.24452081952350
10.6987587708021 5.47159159970883 5.49204582837240
8.58594067110014 5.04801274959315 1.33482622757450
10.0841261147696 7.49288744046149 1.36089300388408
12.1451139482436 7.15667721666347 5.42773453637726
10.5353910270297 5.54059852707987 2.77002060401890
8.53581183856656 5.08655619858990 4.11552728852951
10.0090409736890 7.52111221282489 4.09193927074029
12.1304475007889 7.12036038334044 2.68076418727869
10.4322878337748 5.65330853971280 10.9408909279646
8.47558890207790 5.15052874097439 6.82251669724588
9.90319730979929 7.51871459916945 6.84962378880573
11.9957308783498 7.26559015737698 10.9162862324222
10.4938454694044 5.70070558617546 8.29217089790321
8.35037083409631 5.20725257548398 9.59572417151117
9.89290492895742 7.72208288052854 9.59039938418338
11.9421419068883 7.25435378779897 8.23178838717714
10.3983989916944 9.58573250850331 5.44886178978462
8.46488922150025 9.13875083416502 1.33588394105955
10.0129301525104 11.5401523292064 1.35806235998034
11.8827886294518 11.3078172959606 5.45892781199410
10.4907764443068 9.49752154053372 2.79283846309548
8.35433590524845 9.09313594502283 4.06383385412800
9.90275988312622 11.5473804324302 3.97849388910058
12.1016134958721 11.1128658069903 2.83031391425949
10.3633275975379 9.73393342602196 10.8956634410929
8.34709658124722 9.19893557979722 6.88250754030740
9.77669472922068 11.7421122564409 6.83565996997913
11.7847836760505 11.4546640053771 10.9319922502538
10.4787353335561 9.67039087229463 8.20316126808946
8.26551782942948 9.30770820191848 9.58125663938479
9.74103450509752 11.7722603317184 9.56208999978119
11.9175109728381 11.3466486962186 8.23945559150250
1.04279237437985 2.68899176166006 5.49798475575050
2.31187492673012 9.05164939451142 9.30588690030264
5.08009502758350 7.10853774517063 10.7748866347832
5.54724202688942 5.97907780803013 2.26084680826465
10.0285548752481 3.40037362622182 5.25141915521033
==================================================
Total energy (eV)
--------------------------------------------------
-1639.16153239345
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.580964541008736 1.19023291807826 1.08224164543885
-0.525690056864105 -0.271285537070489 -0.172133155844140
-1.18566998851256 -1.37510595865075 -0.912366930666000
-0.392218275951798 0.507876493642078 1.07774917529596
0.295086253045932 -0.205819573644784 1.33427721080896
3.978120831606819E-002 -0.493625095852729 -0.589081120621236
1.84680449007917 0.480525804027084 -1.57513083279646
-0.376943229073651 -0.370007687270316 0.775793362789623
1.54547725782224 -0.183734868794209 2.38111788118227
-0.747845576749618 -2.18021355708001 3.05386709627816
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==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
110.808215060797 143.987684361615 38.7274746688196
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
92.7500871931834 -53.2517493574978 37.7150348667645