vasp
6.4.1
05Apr23 (build Apr 16 2023 21:42:41) complex parallel
Lin64
2024 08 15
01:31:30
Cs16Na7Y4AgIn3BiCl48 (P1) ~ ConfSearched 1.0 Cs2InAgCl6_mp-1096926_primitive.cif_2x2x2_7 (VASP)
0
Accurate
Damped
F
2
1
1
1000
2
-1
0.00001000
0
0
500.00000000
573
2.35000000 1.46000000 1.54000000 0.99000000 1.62000000 1.44000000 1.34000000
F
0.40000000
1
F
F
F
T
1
MBJ
T
14.98491908 0.00233215 -0.00604652
7.49447877 12.97791316 -0.00481076
7.48819540 4.32506332 12.23239361
2379.35953918
0.06672878 -0.03854459 -0.02722037
-0.00002298 0.07705717 -0.02723139
0.00003298 0.00001125 0.08172598
0.37544680 0.37545425 0.37557234
0.12686146 0.12671455 0.12329994
0.37537068 0.37324007 0.87467642
0.12445204 0.12541538 0.62488053
0.37634082 0.87438871 0.37305699
0.12420863 0.62387081 0.12430084
0.37616539 0.87583839 0.87568601
0.12564761 0.62369319 0.62680798
0.87383755 0.37601531 0.37436935
0.62406461 0.12442329 0.12334885
0.87561976 0.37591009 0.87540239
0.62394995 0.12614632 0.62751701
0.87480374 0.87490797 0.37532288
0.62602265 0.62623308 0.12476723
0.87265746 0.87423832 0.87645642
0.62490926 0.62340878 0.62468650
0.99872043 0.00120731 0.99879147
0.24997719 0.25003471 0.24736934
0.25340747 0.25335369 0.74929961
0.25473195 0.74797055 0.25202812
0.25209915 0.74531503 0.74792842
0.74791402 0.25464233 0.25211661
0.74663626 0.74659625 0.25074888
0.75001587 0.74999936 0.75259191
0.38145524 0.11909219 0.11854486
0.12225308 0.12286744 0.37755852
0.12249333 0.37713807 0.37729732
0.11879340 0.38120564 0.11880021
0.37722518 0.12273537 0.37705926
0.37766426 0.37716232 0.12211002
0.37765002 0.12323468 0.62256608
0.12615511 0.12636810 0.87392701
0.11904627 0.38123513 0.88094869
0.12296894 0.37754971 0.62273477
0.38133906 0.11932597 0.88072056
0.38163254 0.38100681 0.61904172
0.37863193 0.62162286 0.12219980
0.12257815 0.62177210 0.37824514
0.12242665 0.87779291 0.37838128
0.12531165 0.87494939 0.12506028
0.38220489 0.61784146 0.38214388
0.38212881 0.88180630 0.11817569
0.38194890 0.61800621 0.61888955
0.11869190 0.61844144 0.88129075
0.12597883 0.87372778 0.87388174
0.12256219 0.87718196 0.62252487
0.37800363 0.62170650 0.87688270
0.37776199 0.87692536 0.62218535
0.87390159 0.12641221 0.12597672
0.62220444 0.12310926 0.37777762
0.61888006 0.38117054 0.38193214
0.62255243 0.37777845 0.12253588
0.87689793 0.12339741 0.37798849
0.88127003 0.38158783 0.11868285
0.87467194 0.12472824 0.62393902
0.61995731 0.12056781 0.87944692
0.62331026 0.37605520 0.87527594
0.62062979 0.37916046 0.62085202
0.87106932 0.12833384 0.87165635
0.87557138 0.37677992 0.62320093
0.88090950 0.61877577 0.11903503
0.61908621 0.61821644 0.38173143
0.62230050 0.87677932 0.37742681
0.61917947 0.88120716 0.11873790
0.87668525 0.62211100 0.37760423
0.87366720 0.87375051 0.12595060
0.87719337 0.62247453 0.62308836
0.62290864 0.62221284 0.87739468
0.61909959 0.88141420 0.88094587
0.62275909 0.87723815 0.62296461
0.88118397 0.61878055 0.88121634
0.87720207 0.87762544 0.62306553
0.99905650 0.00089725 0.50089591
0.99931004 0.49934661 0.50065432
0.50002609 0.99999190 0.50001178
0.50085477 0.49910240 0.99909931
0.00002051 0.49999118 0.00000876
0.50084915 0.00090295 0.99909598
0.50101341 0.49893234 0.50106573
0.74501148 0.25145486 0.74854585
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
67
68
69
70
71
72
73
74
75
76
77
78
79
80
0.00000000 0.00000000 0.00000000
0.33333330 0.00000000 0.00000000
0.00000000 0.33333330 0.00000000
0.33333330 0.33333330 0.00000000
-0.33333330 0.33333330 0.00000000
0.00000000 0.00000000 0.33333330
0.33333330 0.00000000 0.33333330
-0.33333330 0.00000000 0.33333330
0.00000000 0.33333330 0.33333330
0.33333330 0.33333330 0.33333330
-0.33333330 0.33333330 0.33333330
0.00000000 -0.33333330 0.33333330
0.33333330 -0.33333330 0.33333330
-0.33333330 -0.33333330 0.33333330
0.00000000 0.50000000 0.00000000
0.00000000 0.43750000 0.00000000
0.00000000 0.37500000 0.00000000
0.00000000 0.31250000 0.00000000
0.00000000 0.25000000 0.00000000
0.00000000 0.18750000 0.00000000
0.00000000 0.12500000 0.00000000
0.00000000 0.06250000 0.00000000
0.00000000 0.00000000 0.00000000
0.06250000 0.00000000 0.00000000
0.12500000 0.00000000 0.00000000
0.18750000 0.00000000 0.00000000
0.25000000 0.00000000 0.00000000
0.31250000 0.00000000 0.00000000
0.37500000 0.00000000 0.00000000
0.43750000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.46428570 0.00000000 0.03571430
0.42857140 0.00000000 0.07142860
0.39285710 0.00000000 0.10714290
0.35714290 0.00000000 0.14285710
0.32142860 0.00000000 0.17857140
0.28571430 0.00000000 0.21428570
0.25000000 0.00000000 0.25000000
0.21428570 0.00000000 0.28571430
0.17857140 0.00000000 0.32142860
0.14285710 0.00000000 0.35714290
0.10714290 0.00000000 0.39285710
0.07142860 0.00000000 0.42857140
0.03571430 0.00000000 0.46428570
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.43750000
0.00000000 0.00000000 0.37500000
0.00000000 0.00000000 0.31250000
0.00000000 0.00000000 0.25000000
0.00000000 0.00000000 0.18750000
0.00000000 0.00000000 0.12500000
0.00000000 0.00000000 0.06250000
0.00000000 0.00000000 0.00000000
0.03703704
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
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
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
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
Cs16Na7Y4AgIn3BiCl48 (P1) ~ ConfSearche
F
accura
500.00000000
470.88900000
0.00001000
53
10
576
-1
-1
638.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
-100
2
F
0
1
1
2
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 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
T
F
1000
-5
2
500.00000000
T
F
0.00000000
0.00000000
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
112
112
112
224
224
224
F
0
-1
0
0
0.00000000
0.00010000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
10.00000000
2
0.00001000
0
2.35000000 1.46000000 1.54000000 0.99000000 1.62000000 1.44000000 1.34000000
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
64
4
-1
T
F
F
F
F
F
3
-1
F
132.90000000 208.98000000 22.99000000 35.45300000 88.90600000 114.82000000 107.86800000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
T
T
F
0
F
0
--
1
F
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
2
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
17.84519654
1.00000000
F
F
F
F
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
-1
-1
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-1.60000002
-1.60000002
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
1
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
1
F
F
80
7
ion
element
atomtype
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Bi 2
Na 3
Na 3
Na 3
Na 3
Na 3
Na 3
Na 3
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Y 5
Y 5
Y 5
Y 5
In 6
In 6
In 6
Ag 7
type
atomspertype
element
mass
valence
pseudopotential
16Cs 132.90000000 9.00000000 PAW_PBE Cs_sv 08Apr2002
1Bi 208.98000000 15.00000000 PAW_PBE Bi_d 06Sep2000
7Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006
48Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000
4Y 88.90600000 11.00000000 PAW_PBE Y_sv 25May2007
3In 114.82000000 13.00000000 PAW_PBE In_d 06Sep2000
1Ag 107.86800000 11.00000000 PAW_PBE Ag 02Apr2005
14.98491908 0.00233215 -0.00604652
7.49447877 12.97791316 -0.00481076
7.48819540 4.32506332 12.23239361
2379.35953918
0.06672878 -0.03854459 -0.02722037
-0.00002298 0.07705717 -0.02723139
0.00003298 0.00001125 0.08172598
0.37544680 0.37545425 0.37557234
0.12686146 0.12671455 0.12329994
0.37537068 0.37324007 0.87467642
0.12445204 0.12541538 0.62488053
0.37634082 0.87438871 0.37305699
0.12420863 0.62387081 0.12430084
0.37616539 0.87583839 0.87568601
0.12564761 0.62369319 0.62680798
0.87383755 0.37601531 0.37436935
0.62406461 0.12442329 0.12334885
0.87561976 0.37591009 0.87540239
0.62394995 0.12614632 0.62751701
0.87480374 0.87490797 0.37532288
0.62602265 0.62623308 0.12476723
0.87265746 0.87423832 0.87645642
0.62490926 0.62340878 0.62468650
0.99872043 0.00120731 0.99879147
0.24997719 0.25003471 0.24736934
0.25340747 0.25335369 0.74929961
0.25473195 0.74797055 0.25202812
0.25209915 0.74531503 0.74792842
0.74791402 0.25464233 0.25211661
0.74663626 0.74659625 0.25074888
0.75001587 0.74999936 0.75259191
0.38145524 0.11909219 0.11854486
0.12225308 0.12286744 0.37755852
0.12249333 0.37713807 0.37729732
0.11879340 0.38120564 0.11880021
0.37722518 0.12273537 0.37705926
0.37766426 0.37716232 0.12211002
0.37765002 0.12323468 0.62256608
0.12615511 0.12636810 0.87392701
0.11904627 0.38123513 0.88094869
0.12296894 0.37754971 0.62273477
0.38133906 0.11932597 0.88072056
0.38163254 0.38100681 0.61904172
0.37863193 0.62162286 0.12219980
0.12257815 0.62177210 0.37824514
0.12242665 0.87779291 0.37838128
0.12531165 0.87494939 0.12506028
0.38220489 0.61784146 0.38214388
0.38212881 0.88180630 0.11817569
0.38194890 0.61800621 0.61888955
0.11869190 0.61844144 0.88129075
0.12597883 0.87372778 0.87388174
0.12256219 0.87718196 0.62252487
0.37800363 0.62170650 0.87688270
0.37776199 0.87692536 0.62218535
0.87390159 0.12641221 0.12597672
0.62220444 0.12310926 0.37777762
0.61888006 0.38117054 0.38193214
0.62255243 0.37777845 0.12253588
0.87689793 0.12339741 0.37798849
0.88127003 0.38158783 0.11868285
0.87467194 0.12472824 0.62393902
0.61995731 0.12056781 0.87944692
0.62331026 0.37605520 0.87527594
0.62062979 0.37916046 0.62085202
0.87106932 0.12833384 0.87165635
0.87557138 0.37677992 0.62320093
0.88090950 0.61877577 0.11903503
0.61908621 0.61821644 0.38173143
0.62230050 0.87677932 0.37742681
0.61917947 0.88120716 0.11873790
0.87668525 0.62211100 0.37760423
0.87366720 0.87375051 0.12595060
0.87719337 0.62247453 0.62308836
0.62290864 0.62221284 0.87739468
0.61909959 0.88141420 0.88094587
0.62275909 0.87723815 0.62296461
0.88118397 0.61878055 0.88121634
0.87720207 0.87762544 0.62306553
0.99905650 0.00089725 0.50089591
0.99931004 0.49934661 0.50065432
0.50002609 0.99999190 0.50001178
0.50085477 0.49910240 0.99909931
0.00002051 0.49999118 0.00000876
0.50084915 0.00090295 0.99909598
0.50101341 0.49893234 0.50106573
0.74501148 0.25145486 0.74854585
1.00000000
1655.60560005
-32537.69303641
-11754.01760076
-409.32177982
80780.91670089
-69423.83928988
-0.00191367
12646.80064679
45834.49105889
26792.94038608
26792.94229975
26792.94102397
21896.07130318
21896.07330775
21896.07197137
20908.19035166
20908.19492121
20908.19187485
20687.35295486
20687.34139578
20687.34910183
20627.81024842
20627.79501974
20627.80517219
2.00000000
17390.71618313
17390.70735460
17390.71324028
1.00000000
13280.92565213
13280.89653932
13280.91594786
1.01969966
11432.06741714
11432.05432754
11432.06305394
1.20323336
11073.28943587
11073.27610706
11073.28499293
1.30194199
10892.44653534
10892.43264273
10892.44190447
1.31478089
10828.42826286
10828.41486662
10828.42379745
1.30304116
10814.40658062
10814.38930252
10814.40082125
1.31079325
10814.89662647
10814.87524547
10814.88949947
1.32921736
10820.04283461
10820.02014551
10820.03527158
1.34370349
10824.33305706
10824.30941253
10824.32517555
1.34994358
10826.51782494
10826.49331211
10826.50965400
1.35090370
10827.42751643
10827.40240475
10827.41914587
1.35042166
10827.82663279
10827.80112883
10827.81813147
1.35041358
10828.04144305
10828.01560520
10828.03283043
1.35108574
10828.19584416
10828.16963408
10828.18710746
1.35198713
10828.33471111
10828.30808941
10828.32583721
1.35275342
10828.47413360
10828.44721816
10828.46516179
1.35328543
10828.61587048
10828.58912488
10828.60695528
1.35362835
10828.75039249
10828.72456370
10828.74178289
1.35385387
10828.86312970
10828.83870895
10828.85498945
1.35401377
10828.94659247
10828.92342479
10828.93886991
1.35413566
10829.00364369
10828.98121128
10828.99616622
1.35423182
10829.04117673
10829.01901184
10829.03378843
1.35430774
10829.06483530
10829.04267027
10829.05744695
1.35436692
10829.07880158
10829.05653843
10829.07138053
1.35441236
10829.08658122
10829.06421611
10829.07912618
1.35444678
10829.09035201
10829.06791638
10829.08287347
1.35447267
10829.09138300
10829.06891160
10829.08389253
1.35449224
10829.09078214
10829.06830033
10829.08328820
1.35450722
10829.08905964
10829.06658128
10829.08156685
1.35451871
10829.08639676
10829.06392680
10829.07890677
1.35452748
10829.08278853
10829.06032672
10829.07530126
1.35453409
10829.07848063
10829.05602463
10829.07099529
1.35453906
10829.07351292
10829.05106023
10829.06602869
1.35454275
10829.06820326
10829.04575204
10829.06071952
1.35454552
10829.06259901
10829.04014828
10829.05511543
1.35454757
10829.05688853
10829.03443794
10829.04940500
1.35454909
10829.05113627
10829.02868586
10829.04365280
1.35455019
10829.04540116
10829.02295112
10829.03791781
1.35455098
10829.03973804
10829.01728857
10829.03225488
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