1.0 Version
**************************************************
The number of configurations
--------------------------------------------------
97
**************************************************
The maximum number of atom type
--------------------------------------------------
2
**************************************************
The atom types in the data file
--------------------------------------------------
Si O
**************************************************
The maximum number of atoms per system
--------------------------------------------------
16
**************************************************
The maximum number of atoms per atom type
--------------------------------------------------
16
**************************************************
Reference atomic energy (eV)
--------------------------------------------------
0.000000000000000E+000 0.000000000000000E+000
**************************************************
Atomic mass
--------------------------------------------------
28.0850000000000 16.0000000000000
**************************************************
The numbers of basis sets per atom type
--------------------------------------------------
186 182
**************************************************
Basis set for Si
--------------------------------------------------
16 16
26 3
12 16
12 15
16 14
28 2
16 13
14 14
14 13
14 12
27 12
12 14
25 12
25 9
14 8
14 7
11 8
14 6
21 12
16 12
16 11
11 4
14 4
90 4
14 2
22 14
75 4
24 16
21 9
16 10
21 6
24 14
16 9
12 9
12 10
12 11
12 12
24 5
20 15
20 14
20 13
23 16
80 4
20 12
20 11
23 13
20 10
27 6
20 9
22 7
70 4
20 5
20 4
20 3
20 2
15 2
20 1
85 4
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
55 4
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
79 4
79 3
64 3
85 2
42 2
42 3
95 2
85 1
43 2
43 3
95 1
64 2
70 2
84 4
84 2
89 3
60 1
94 4
70 1
97 2
69 4
74 3
74 2
79 1
59 4
74 1
88 4
94 3
63 3
69 2
69 1
78 4
97 1
68 2
73 3
96 4
94 2
96 3
93 4
52 1
93 3
87 4
52 4
53 1
53 2
53 3
53 4
54 1
54 2
54 3
93 2
56 2
78 1
77 4
57 1
93 1
57 3
92 4
87 2
67 2
72 4
87 1
77 3
61 1
82 2
61 3
96 1
86 3
72 3
63 1
63 2
66 1
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
81 2
81 3
81 4
82 1
91 1
91 2
92 1
91 4
**************************************************
Basis set for O
--------------------------------------------------
75 12
80 12
95 12
75 11
60 10
97 12
60 9
75 10
90 11
80 11
75 9
60 8
85 11
95 11
70 10
80 9
80 8
70 9
50 9
75 8
85 10
55 5
95 10
54 12
70 8
60 6
75 7
80 7
64 12
80 5
85 8
95 9
54 9
60 5
79 10
70 6
54 8
85 6
75 6
54 5
85 5
84 12
75 5
97 11
53 11
74 12
79 8
79 7
95 8
42 9
79 5
78 12
97 10
74 11
95 7
64 9
84 11
74 10
43 10
74 9
95 6
59 9
53 10
78 10
69 11
53 9
95 5
94 11
69 10
94 10
63 12
94 7
74 7
74 6
74 5
78 9
63 11
59 5
90 8
69 7
94 6
73 12
53 8
69 6
78 8
93 12
53 7
93 11
63 9
97 9
63 8
63 7
63 6
57 12
93 8
68 6
63 5
97 8
67 12
93 7
97 7
93 6
52 5
78 5
52 7
97 6
84 9
52 10
73 8
97 5
53 5
53 6
56 5
56 6
93 5
92 11
92 10
77 12
96 12
96 10
67 8
92 7
84 5
88 11
57 9
83 12
73 5
61 5
77 10
61 7
61 8
83 9
88 10
72 12
72 11
92 6
96 9
83 6
83 5
72 8
77 8
91 12
66 7
96 7
66 9
88 9
66 11
66 12
67 5
67 6
77 7
82 10
82 8
82 7
71 8
71 9
71 10
71 11
88 8
72 5
96 5
91 11
76 6
76 7
76 8
91 10
76 10
76 11
81 5
82 5
81 7
81 8
81 9
81 12
91 8
87 8
91 9
86 12
86 9
91 5
91 6
91 7
**************************************************
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 5.932991962374345E-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 -4.806416619801187E-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 6.090557305159268E-002
-5.279189604882175E-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 8.354222631763815E-003
1.294954647879146E-018 5.41513450597977 9.093270116754645E-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 -9.098507444665055E-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 8.116368270018210E-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 4.197451229771610E-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 4.051157130179227E-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 8.700300278714174E-002
4.840512317223370E-015 5.52243326585540 4.225673554912175E-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 2320)
==================================================
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
-3.283546479969371E-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 2320)
==================================================
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)
--------------------------------------------------
8.103515117912857E-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 2320)
==================================================
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 4.448650198862359E-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 2320)
==================================================
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
-3.707969243951664E-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 2320)
==================================================
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 9.546502936108110E-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 2320)
==================================================
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
-8.237485180895200E-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 2320)
==================================================
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
9.680266261382652E-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
8.631117631930897E-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
8.094137352941477E-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 2320)
==================================================
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
2.663090542393324E-015 4.17838528203161 2.782775655999072E-003
-5.559891857163172E-018 5.927774768442277E-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 2320)
==================================================
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 2320)
==================================================
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
-3.751320063037073E-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 2320)
==================================================
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 2320)
==================================================
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 2320)
==================================================
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 6.697732866549209E-002 -1.186564239503909E-002
2.908497678764345E-015 4.18313701499519 1.817569917465461E-002
-2.525489249926716E-017 7.678140122849416E-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 2320)
==================================================
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.)
--------------------------------------------------
6.180656929274391E-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 2320)
==================================================
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.)
--------------------------------------------------
2.637454566716429E-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 2320)
==================================================
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 -8.868638250489762E-002 4.764003994318972E-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 2320)
==================================================
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
4.978026773504267E-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 2320)
==================================================
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 -2.385887059552697E-003
-3.850482015033223E-002 -0.373794171838197 2.06110548745560
0.322475956918648 0.384661268323107 -1.28362732043292
0.376816877220751 -0.413080633347304 -0.617415917190174
4.442086706665574E-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 2320)
==================================================
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 8.043652269690835E-002
0.231218752011863 -1.50700353753894 -0.804052895654884
7.448095950327030E-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 2320)
==================================================
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 4.839925159855337E-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 6.168055118007231E-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 2320)
==================================================
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
-3.218698850528806E-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 2320)
==================================================
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 2320)
==================================================
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 -6.833451065390481E-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 5.756455752828854E-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 -8.557530644329393E-002
-0.802820598052937 -0.115592523590377 2.23085773063018
2.508277727577290E-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 2320)
==================================================
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 2320)
==================================================
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 2320)
==================================================
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 2320)
==================================================
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 2320)
==================================================
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
-4.153122733811133E-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 2320)
==================================================
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
3.907680015414251E-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 2320)
==================================================
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
6.839377078331640E-016 7.498889422109850E-017 5.37732758248428
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.16476064164015 -3.609375090131187E-003 0.297131673928666
2.05839046347010 2.19515504391837 1.70535260322831
4.12648898522373 5.726154956258525E-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 2320)
==================================================
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
5.313093280722637E-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 2320)
==================================================
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 7.335514642767477E-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 7.105713177681204E-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 2320)
==================================================
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 2320)
==================================================
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
-6.826143340160544E-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 9.970107421873935E-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 2320)
==================================================
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
-6.756500575161660E-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 2320)
==================================================
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 2320)
==================================================
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 2320)
==================================================
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 -5.218915108073973E-002
-8.662559607013327E-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 2320)
==================================================
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
-5.410506563856239E-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
-8.199308658541957E-002 -8.559431427298544E-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 2320)
==================================================
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 5.318740613759088E-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 2320)
==================================================
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 2320)
==================================================
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 -8.240262748820892E-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 2320)
==================================================
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 -4.594470040621346E-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
8.241311550825629E-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 2320)
==================================================
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 2320)
==================================================
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 6.245451440061646E-002
-3.730345692657182E-016 -3.649241031312033E-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 2320)
==================================================
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 2320)
==================================================
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 2320)
==================================================
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 6.287452379563988E-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 2320)
==================================================
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 2320)
==================================================
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 9.359533616762618E-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 2320)
==================================================
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 5.065492540064112E-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 2320)
==================================================
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 2320)
==================================================
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 2320)
==================================================
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 6.743436744904691E-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 2320)
==================================================
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 2320)
==================================================
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
9.072540106972730E-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 -5.227753615130117E-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 2320)
==================================================
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 7.185291732539434E-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 2320)
==================================================
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
6.666265287382538E-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 2320)
==================================================
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
-3.200227559277120E-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 2320)
==================================================
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 2320)
==================================================
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 2320)
==================================================
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 2320)
==================================================
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 2320)
==================================================
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 2320)
==================================================
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 3.818896804096541E-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 2320)
==================================================
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 2320)
==================================================
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 -4.293528056118763E-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 2320)
==================================================
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 5.940958310646717E-002 0.102313314942122
-8.359176204766909E-013 4.19888425173997 6.703868312155288E-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 -5.229153998625354E-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 2320)
==================================================
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 -4.048963365649739E-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