vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 02 25
00:33:55
OH reacts with Sn-iso-propyl-Sn, but one Sn lack oxygen bond with another Sn then Sn-O-Sn + propane
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
1.41000000 0.73000000 0.32000000 0.77000000
Auto
1
0.20000000
1
F
F
1
9.47454000 0.00000000 0.00000000
0.00000000 9.47454000 0.00000000
0.00000000 0.00000000 16.37276000
1469.73204409
0.10554602 0.00000000 0.00000000
0.00000000 0.10554602 0.00000000
0.00000000 0.00000000 0.06107706
0.00362214 0.24681384 0.44481368
0.25353028 0.00132809 0.55436693
0.98537344 0.26651246 0.64960439
0.23501026 0.98113284 0.34964192
0.00344742 0.74608454 0.44385866
0.25353054 0.50172951 0.55526251
0.98435962 0.76856830 0.64914007
0.23520873 0.48059529 0.35015186
0.50340322 0.24636081 0.44501114
0.75337980 0.00139187 0.55429272
0.48524357 0.26712581 0.64974376
0.73536923 0.98169137 0.34964506
0.50367880 0.74635299 0.44408247
0.75394086 0.50175702 0.55522007
0.48468916 0.76794126 0.64924189
0.73330834 0.47899201 0.34987688
0.15317410 0.40471919 0.45581709
0.40267209 0.34331429 0.54431867
0.09839730 0.15424952 0.55332563
0.34807485 0.09388022 0.44573577
0.17409460 0.37323594 0.64493810
0.42526758 0.37591116 0.35528551
0.12976122 0.17183689 0.35437538
0.38035243 0.07632488 0.64463599
0.15268023 0.90467681 0.45504578
0.40331939 0.84362861 0.54336862
0.09836936 0.65478894 0.55314647
0.34861923 0.59344588 0.44626259
0.17472253 0.87248553 0.64408529
0.42398620 0.87477481 0.35440600
0.13080312 0.67121710 0.35401883
0.38068896 0.57711221 0.64512018
0.65284543 0.40438296 0.45622671
0.90322613 0.34358244 0.54425499
0.59815626 0.15412256 0.55358483
0.84806258 0.09424931 0.44582836
0.92418087 0.37597588 0.35534864
0.63049608 0.17258535 0.35456006
0.88037830 0.07584630 0.64458741
0.65267321 0.90496489 0.45490605
0.90296149 0.84346519 0.54310960
0.59871496 0.65493635 0.55323071
0.84811199 0.59313314 0.44574939
0.67490305 0.87229151 0.64399775
0.92425710 0.87526430 0.35434522
0.63037600 0.67040636 0.35421233
0.88086104 0.57731483 0.64509960
0.65103984 0.23661615 0.66186693
0.45447513 0.79842304 0.75058170
0.95508949 0.29433532 0.75116702
0.95394924 0.79872359 0.75045304
0.20450519 0.44991931 0.24890305
0.20474837 0.95300142 0.24811284
0.70261677 0.44860907 0.24860283
0.70451513 0.95328074 0.24820416
0.29471049 0.27371648 0.88364220
0.37426847 0.24464621 0.96472788
0.35428306 0.12435447 0.90149892
0.51309294 0.35859008 0.87747406
0.59259576 0.08669990 0.90029911
0.61257533 0.20699417 0.96352985
0.69477974 0.21050506 0.88161185
0.58692967 0.23517871 0.80194294
0.49743786 0.26024221 0.87079272
0.36993447 0.22272661 0.90817013
0.60825702 0.18506926 0.90697379
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
4 4 2
0.00000000 0.00000000 0.00000000
0.25000000 0.00000000 0.00000000
0.00000000 0.25000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.25000000 0.00000000 0.00000000
0.00000000 0.25000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.25000000 0.25000000 0.00000000
-0.25000000 0.25000000 0.00000000
0.50000000 0.25000000 0.00000000
-0.25000000 0.50000000 0.00000000
0.50000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.25000000 0.00000000 0.50000000
0.00000000 0.25000000 0.50000000
0.50000000 0.00000000 0.50000000
0.00000000 0.50000000 0.50000000
0.25000000 0.25000000 0.50000000
-0.25000000 0.25000000 0.50000000
0.50000000 0.25000000 0.50000000
-0.25000000 0.50000000 0.50000000
0.50000000 0.50000000 0.50000000
0.03125000
0.06250000
0.06250000
0.03125000
0.03125000
0.06250000
0.06250000
0.06250000
0.06250000
0.03125000
0.03125000
0.06250000
0.06250000
0.03125000
0.03125000
0.06250000
0.06250000
0.06250000
0.06250000
0.03125000
OH reacts with Sn-iso-propyl-Sn, but one
F
normal
400.00000000
644.87300000
0.00001000
38
11
268
-1
-1
443.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000 -0.00050000
-100
2
F
0
2
1
1
F
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
2
400.00000000
T
F
0.00100000
0.00000001
0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
1.00000000
4
F
-45
100.00000000
1
1
5
F
F
0
1.00000000
-100.00000000 -100.00000000 -100.00000000
0.00000000
48
48
80
96
96
160
F
800
2
0
2
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
800
256
16.00000000
2
0.00001000
0
1.41000000 0.73000000 0.32000000 0.77000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4
4
-1
T
F
F
F
F
F
3
-1
F
118.71000000 16.00000000 1.00000000 12.01100000
0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000 1.00000000
T
T
F
0
F
0
--
1
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
0.00000000
0.00000000
1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
0
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
13.36120040
1.00000000
F
F
F
F
0
0.10000000
-1.00000000
0.00200000
-0.10000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
F
0.00000000 0.00000000 0.00000000
T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-2.00000000
-2.00000000
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
60
1
3
4
0
-30.00000000
-30.00000000
-200.00000000
0
-0.10000000
F
F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
F
66
4
ion
element
atomtype
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
Sn 1
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
C 4
C 4
C 4
type
atomspertype
element
mass
valence
pseudopotential
16Sn 118.71000000 14.00000000 PAW_PBE Sn_d 06Sep2000
32O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
15H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
3C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
9.47454000 0.00000000 0.00000000
0.00000000 9.47454000 0.00000000
0.00000000 0.00000000 16.37276000
1469.73204409
0.10554602 0.00000000 0.00000000
0.00000000 0.10554602 0.00000000
0.00000000 0.00000000 0.06107706
0.00362214 0.24681384 0.44481368
0.25353028 0.00132809 0.55436693
0.98537344 0.26651246 0.64960439
0.23501026 0.98113284 0.34964192
0.00344742 0.74608454 0.44385866
0.25353054 0.50172951 0.55526251
0.98435962 0.76856830 0.64914007
0.23520873 0.48059529 0.35015186
0.50340322 0.24636081 0.44501114
0.75337980 0.00139187 0.55429272
0.48524357 0.26712581 0.64974376
0.73536923 0.98169137 0.34964506
0.50367880 0.74635299 0.44408247
0.75394086 0.50175702 0.55522007
0.48468916 0.76794126 0.64924189
0.73330834 0.47899201 0.34987688
0.15317410 0.40471919 0.45581709
0.40267209 0.34331429 0.54431867
0.09839730 0.15424952 0.55332563
0.34807485 0.09388022 0.44573577
0.17409460 0.37323594 0.64493810
0.42526758 0.37591116 0.35528551
0.12976122 0.17183689 0.35437538
0.38035243 0.07632488 0.64463599
0.15268023 0.90467681 0.45504578
0.40331939 0.84362861 0.54336862
0.09836936 0.65478894 0.55314647
0.34861923 0.59344588 0.44626259
0.17472253 0.87248553 0.64408529
0.42398620 0.87477481 0.35440600
0.13080312 0.67121710 0.35401883
0.38068896 0.57711221 0.64512018
0.65284543 0.40438296 0.45622671
0.90322613 0.34358244 0.54425499
0.59815626 0.15412256 0.55358483
0.84806258 0.09424931 0.44582836
0.92418087 0.37597588 0.35534864
0.63049608 0.17258535 0.35456006
0.88037830 0.07584630 0.64458741
0.65267321 0.90496489 0.45490605
0.90296149 0.84346519 0.54310960
0.59871496 0.65493635 0.55323071
0.84811199 0.59313314 0.44574939
0.67490305 0.87229151 0.64399775
0.92425710 0.87526430 0.35434522
0.63037600 0.67040636 0.35421233
0.88086104 0.57731483 0.64509960
0.65103984 0.23661615 0.66186693
0.45447513 0.79842304 0.75058170
0.95508949 0.29433532 0.75116702
0.95394924 0.79872359 0.75045304
0.20450519 0.44991931 0.24890305
0.20474837 0.95300142 0.24811284
0.70261677 0.44860907 0.24860283
0.70451513 0.95328074 0.24820416
0.29471049 0.27371648 0.88364220
0.37426847 0.24464621 0.96472788
0.35428306 0.12435447 0.90149892
0.51309294 0.35859008 0.87747406
0.59259576 0.08669990 0.90029911
0.61257533 0.20699417 0.96352985
0.69477974 0.21050506 0.88161185
0.58692967 0.23517871 0.80194294
0.49743786 0.26024221 0.87079272
0.36993447 0.22272661 0.90817013
0.60825702 0.18506926 0.90697379
638.72632441
49315.00900956
-90130.22710997
1877.64310405
36549.27244433
-37204.36796959
0.00956240
177.16017831
44750.65490314
5973.88044664
5973.87088424
5973.87725917
806.08251891
806.09108041
806.08537274
-297.29530892
-297.30058644
-297.29706809
-396.28232087
-396.13133424
-396.23199200
-399.95462523
-399.79783738
-399.90236261
-344.04548149
-344.01429470
-344.03508589
-345.10920016
-345.05180038
-345.09006690
-342.68668190
-342.70830674
-342.69389018
-342.34210129
-342.21364052
-342.29928103
-341.34563630
-341.30527090
-341.33218116
-340.44737324
-340.42944912
-340.44139853
-339.90771655
-339.82705894
-339.88083068
-339.80480102
-339.79900259
-339.80286821
-339.63649030
-339.57158845
-339.61485635
-339.63039920
-339.58674568
-339.61584803
-339.59161359
-339.53477946
-339.57266888
-339.57480077
-339.50663822
-339.55207992
-339.57159008
-339.50954975
-339.55090997
-339.56679984
-339.50064893
-339.54474953
-339.55841061
-339.49298155
-339.53660093
-339.55728162
-339.48846745
-339.53434357
-339.55607959
-339.48763041
-339.53326320
-339.55603633
-339.48826589
-339.53344618
-339.55709156
-339.48941337
-339.53453217
-339.55726669
-339.49027192
-339.53493510
-339.55875241
-339.49196282
-339.53648921
-339.55924489
-339.49146349
-339.53665109
-339.56020746
-339.49283720
-339.53775071
-339.56119704
-339.49401626
-339.53880345
-339.56216359
-339.49483138
-339.53971952
-339.56268575
-339.49531987
-339.54023046
-339.56301497
-339.49603690
-339.54068895
-339.56334019
-339.49613499
-339.54093846
-339.56371173
-339.49649293
-339.54130546
-339.56387567
-339.49664824
-339.54146653
-339.56396103
-339.49672552
-339.54154919
-339.56402294
-339.49679481
-339.54161357
-339.56404124
-339.49681317
-339.54163189
638.72632441
49315.00900956
-90882.16881878
1915.40354982
53267.96587605
-53922.35510647
-0.06722824
-5422.73256015
44750.65490314
-339.56405066
-339.49682242
-339.54164125
9.47454000 0.00000000 0.00000000
0.00000000 9.47454000 0.00000000
0.00000000 0.00000000 16.37276000
1469.73204409
0.10554602 0.00000000 0.00000000
0.00000000 0.10554602 0.00000000
0.00000000 0.00000000 0.06107706
0.00362214 0.24681384 0.44481368
0.25353028 0.00132809 0.55436693
0.98537344 0.26651246 0.64960439
0.23501026 0.98113284 0.34964192
0.00344742 0.74608454 0.44385866
0.25353054 0.50172951 0.55526251
0.98435962 0.76856830 0.64914007
0.23520873 0.48059529 0.35015186
0.50340322 0.24636081 0.44501114
0.75337980 0.00139187 0.55429272
0.48524357 0.26712581 0.64974376
0.73536923 0.98169137 0.34964506
0.50367880 0.74635299 0.44408247
0.75394086 0.50175702 0.55522007
0.48468916 0.76794126 0.64924189
0.73330834 0.47899201 0.34987688
0.15317410 0.40471919 0.45581709
0.40267209 0.34331429 0.54431867
0.09839730 0.15424952 0.55332563
0.34807485 0.09388022 0.44573577
0.17409460 0.37323594 0.64493810
0.42526758 0.37591116 0.35528551
0.12976122 0.17183689 0.35437538
0.38035243 0.07632488 0.64463599
0.15268023 0.90467681 0.45504578
0.40331939 0.84362861 0.54336862
0.09836936 0.65478894 0.55314647
0.34861923 0.59344588 0.44626259
0.17472253 0.87248553 0.64408529
0.42398620 0.87477481 0.35440600
0.13080312 0.67121710 0.35401883
0.38068896 0.57711221 0.64512018
0.65284543 0.40438296 0.45622671
0.90322613 0.34358244 0.54425499
0.59815626 0.15412256 0.55358483
0.84806258 0.09424931 0.44582836
0.92418087 0.37597588 0.35534864
0.63049608 0.17258535 0.35456006
0.88037830 0.07584630 0.64458741
0.65267321 0.90496489 0.45490605
0.90296149 0.84346519 0.54310960
0.59871496 0.65493635 0.55323071
0.84811199 0.59313314 0.44574939
0.67490305 0.87229151 0.64399775
0.92425710 0.87526430 0.35434522
0.63037600 0.67040636 0.35421233
0.88086104 0.57731483 0.64509960
0.65103984 0.23661615 0.66186693
0.45447513 0.79842304 0.75058170
0.95508949 0.29433532 0.75116702
0.95394924 0.79872359 0.75045304
0.20450519 0.44991931 0.24890305
0.20474837 0.95300142 0.24811284
0.70261677 0.44860907 0.24860283
0.70451513 0.95328074 0.24820416
0.29471049 0.27371648 0.88364220
0.37426847 0.24464621 0.96472788
0.35428306 0.12435447 0.90149892
0.51309294 0.35859008 0.87747406
0.59259576 0.08669990 0.90029911
0.61257533 0.20699417 0.96352985
0.69477974 0.21050506 0.88161185
0.58692967 0.23517871 0.80194294
0.49743786 0.26024221 0.87079272
0.36993447 0.22272661 0.90817013
0.60825702 0.18506926 0.90697379
0.14245381 -0.23152984 -0.34317396
-0.18468893 -0.00093995 -0.03897213
0.60379063 -0.36224618 -0.21064517
-0.01772802 -0.04050699 0.03016576
0.04963652 0.00543578 0.01550060
-0.19096694 0.20075107 -0.01569092
0.11119304 0.05507728 -0.41499365
0.00743404 0.03146725 0.08956397
-0.16477842 -0.02124230 -0.61451578
0.25930737 -0.33398176 0.05370774
-17.21209423 1.07938949 -2.39582408
0.05869478 0.02265099 0.07013007
-0.13532481 0.01902278 -0.26821713
1.31901897 1.43649196 -1.47894154
0.03939769 0.17318655 -0.17405008
0.17923768 0.15177795 -0.04801369
-0.00537436 -0.02186615 0.08818645
0.37990725 0.04149065 0.10338616
-0.12357088 0.08882867 -0.05425050
0.10891222 0.17843135 0.21301752
0.02265985 -0.04021675 0.26209630
0.04963135 -0.07943459 0.02621083
0.05184373 -0.06400131 -0.01907850
-0.05280313 0.84081570 0.79807946
0.03182545 0.03833706 0.01328511
0.09237683 -0.02803913 0.14238988
0.08992256 0.01535576 -0.01282669
0.01343429 -0.00333565 0.06847413
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