property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1001839683610786812402825
|
10018396836107868124028252558632925852070852260710364879373098334173847296785955450214653727077496591895464715603241487987795139219040807346721044387806728
| 2025-04-16T21:14:40
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.170955
|
[
[
0.052835,
0.919396,
-0.037436
],
[
0.018276,
0.119117,
-0.016732
],
[
-0.04497,
0.014203,
0.025861
],
[
-0.008328,
-0.003291,
-0.005155
],
[
-0.002284,
-0.024911,
0.008206
],
[
-0.018136,
-0.001941,
0.004292
],
[
0.005662,
-0.013124,
0.014658
],
[
-0.004008,
-0.000943,
-0.01662
],
[
0.025041,
-0.009065,
0.010366
],
[
0.024981,
0.004623,
0.007567
],
[
-0.032143,
0.009925,
-0.013428
],
[
0.006337,
-0.001519,
-0.003183
],
[
-0.003041,
-0.006544,
0.008523
],
[
0.00564,
0.000904,
-0.017664
],
[
-0.030616,
-0.017427,
-0.0014
],
[
-0.139497,
0.02116,
-0.036484
],
[
0.02753,
-0.026084,
0.006525
],
[
0.020185,
-0.029742,
-0.001754
],
[
-0.02845,
-0.047578,
0.050774
],
[
-0.00377,
-0.005902,
-0.000702
],
[
0.001604,
-0.045739,
-0.002652
],
[
-0.000919,
0.005532,
-0.004811
],
[
0.004749,
-0.002774,
-0.02632
],
[
0.056781,
0.029166,
-0.032162
],
[
-0.019857,
-0.036565,
0.028636
],
[
0.058604,
-0.014379,
0.003396
],
[
-0.094743,
0.018763,
-0.019613
],
[
-0.009086,
-0.024087,
0.002763
],
[
-0.008775,
-0.005581,
0.008477
],
[
-0.025708,
0.004418,
-0.007885
],
[
-0.031651,
0.002105,
-0.02489
],
[
0.031154,
0.00098,
0.029763
],
[
0.014295,
-0.047664,
0.017639
],
[
-0.001158,
-0.00523,
-0.034366
],
[
0.008194,
0.010602,
0.001263
],
[
0.067737,
-0.011396,
0.010013
],
[
-0.000745,
0.002842,
0.004453
],
[
0.000752,
-0.015555,
-0.00573
],
[
-0.042332,
-0.012074,
0.000728
],
[
-0.009063,
-0.013841,
0.022136
],
[
-0.022009,
-0.014853,
-0.036094
],
[
-0.005024,
-0.012601,
0.032473
],
[
-0.030403,
-0.015197,
-0.03723
],
[
0.001287,
-0.033089,
-0.045078
],
[
0.030477,
-0.018503,
-0.003007
],
[
0.025102,
-0.017824,
-0.023621
],
[
-0.022751,
0.010166,
0.000863
],
[
0.029522,
-0.020631,
-0.020797
],
[
0.013364,
0.001537,
-0.024247
],
[
0.066046,
-0.003206,
-0.044822
],
[
-0.002852,
-0.014797,
-0.011009
],
[
0.036212,
0.097977,
0.023995
],
[
-0.005179,
0.019591,
0.015936
],
[
-0.048023,
0.01952,
-0.036007
],
[
-0.006637,
-0.165495,
-0.015202
],
[
-0.01208,
-0.001975,
0.027091
],
[
-0.069418,
-0.013144,
-0.063084
],
[
-0.010834,
-0.004163,
0.001361
],
[
-0.083051,
-0.007508,
-0.039486
],
[
0.007931,
0.06704,
-0.127331
],
[
0.049442,
-0.034931,
-0.100545
],
[
0.018968,
-0.046308,
-0.012378
],
[
-0.087693,
-0.061013,
0.028559
],
[
-0.02051,
0.04292,
0.049859
],
[
0.052616,
-0.000277,
0.038036
],
[
0.008191,
-0.015289,
-0.008266
],
[
0.046561,
-0.066486,
0.068113
],
[
0.014408,
0.032144,
0.034008
],
[
0.00299,
-0.037926,
0.044853
],
[
-0.000036,
0.025135,
0.041266
],
[
0.024477,
-0.050806,
0.086004
],
[
0.029217,
0.003902,
-0.004368
],
[
0.025772,
-0.027583,
0.004272
],
[
-0.050614,
-0.003934,
0.039177
],
[
0.009579,
0.009301,
0.039171
],
[
0.127894,
-0.008294,
0.058599
],
[
0.044253,
-0.095624,
0.102198
],
[
0.025315,
0.060369,
0.070465
],
[
0.023999,
0.006125,
-0.013975
],
[
0.035781,
0.000076,
-0.008566
],
[
0.032319,
-0.008053,
0.011726
],
[
0.033821,
-0.013466,
-0.000942
],
[
0.040278,
-0.062476,
-0.041656
],
[
0.025551,
0.07313,
-0.023247
],
[
0.041377,
-0.050286,
-0.035733
],
[
0.037679,
0.05378,
-0.025942
],
[
0.011618,
-0.12428,
-0.013541
],
[
-0.124951,
-0.09795,
-0.033078
],
[
-0.009093,
0.034869,
0.020899
],
[
-0.034072,
0.038944,
-0.006246
],
[
-0.015399,
-0.007605,
0.022863
],
[
0.004531,
-0.00336,
0.029494
],
[
-0.046273,
-0.09976,
-0.024754
],
[
-0.040203,
0.072101,
-0.05178
],
[
-0.009065,
-0.00127,
0.001723
],
[
-0.015333,
0.002173,
0.029238
],
[
0.010236,
-0.018376,
0.003535
],
[
-0.006517,
-0.004911,
0.013782
],
[
-0.011133,
-0.003312,
-0.059503
],
[
0.020996,
-0.02283,
-0.022983
],
[
0.033887,
-0.004268,
0.004194
],
[
-0.012134,
0.034256,
-0.012604
],
[
-0.050978,
-0.010115,
0.011314
],
[
-0.054878,
0.011714,
-0.017758
],
[
0.009025,
-0.018274,
0.010574
],
[
-0.02957,
-0.024316,
-0.022921
],
[
0.017413,
-0.018658,
0.063532
],
[
-0.086596,
0.080395,
0.022663
],
[
-0.031011,
-0.022464,
0.035488
],
[
0.058966,
0.05703,
0.011506
],
[
0.056144,
-0.187486,
0.011915
]
] |
[] | null | null | null | null | null | null | 0.921673
| 0.06328
| null |
CO_4553389685064302548404487
|
4553389685064302548404487480955351347706531182947756689544150877067853515779403670272618153445448693819269023917771521847052586794553025309136169756250822
|
1318284384673192439316315502092914647113607326515753772724457118964027518998241194727116028837481418863528809856978601874298887469293655464448342355489154
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17218,
2.85841,
7.10026
],
[
2.27838,
6.58631,
7.00978
],
[
2.25316,
9.95017,
6.99646
],
[
6.96559,
2.27466,
3.65814
],
[
6.98017,
5.25835,
3.67878
],
[
6.99673,
8.27076,
3.66361
],
[
6.9811,
11.25164,
3.6788
],
[
6.83802,
0.78603,
8.97085
],
[
6.83939,
3.75074,
8.94417
],
[
6.91161,
6.76599,
8.96909
],
[
6.87604,
9.79095,
8.95218
],
[
2.31851,
2.26782,
1.60925
],
[
2.36177,
5.27191,
1.63923
],
[
2.38862,
8.27062,
1.64276
],
[
2.35991,
11.25885,
1.63992
],
[
5.15645,
0.74468,
6.53444
],
[
5.14217,
3.77909,
6.54476
],
[
5.26048,
6.77895,
6.48288
],
[
5.18548,
9.74759,
6.54728
],
[
3.99546,
2.24786,
4.08864
],
[
3.97304,
5.2427,
4.16278
],
[
3.99157,
8.29965,
4.16569
],
[
3.98657,
11.29627,
4.15841
],
[
0.588,
0.71268,
9.44843
],
[
0.54614,
3.79834,
9.47197
],
[
0.69317,
6.80063,
9.49594
],
[
0.57354,
9.7386,
9.46316
],
[
8.60471,
2.2693,
1.14912
],
[
8.62529,
5.26944,
1.17495
],
[
8.65338,
8.2706,
1.18262
],
[
8.61131,
11.27123,
1.15047
],
[
0.75651,
0.74342,
4.19125
],
[
0.76291,
3.74521,
4.2008
],
[
0.77555,
6.76897,
4.19698
],
[
0.76484,
9.78185,
4.21912
],
[
8.45016,
2.24599,
6.37506
],
[
8.55573,
5.24682,
6.40358
],
[
8.54867,
8.26643,
6.40482
],
[
8.5503,
11.30223,
6.40274
],
[
5.40356,
0.72671,
1.14473
],
[
5.36858,
3.79177,
1.08114
],
[
5.41036,
6.77231,
1.14516
],
[
5.37363,
9.76465,
1.06079
],
[
3.86913,
2.24369,
9.60109
],
[
3.88195,
5.25726,
9.53086
],
[
3.90685,
8.25575,
9.51652
],
[
3.83832,
11.2979,
9.50127
],
[
2.61263,
0.76115,
3.53651
],
[
2.59257,
3.75728,
3.55624
],
[
2.70139,
6.76656,
3.52416
],
[
2.60867,
9.77179,
3.58786
],
[
6.41863,
2.25345,
6.93586
],
[
6.50081,
5.17345,
7.02268
],
[
6.53807,
8.33585,
7.0436
],
[
6.45343,
11.2789,
6.95077
],
[
7.31455,
0.76413,
1.81868
],
[
7.22223,
3.77861,
1.73269
],
[
7.32699,
6.77129,
1.76197
],
[
7.24052,
9.77289,
1.70523
],
[
1.89236,
2.29634,
9.25402
],
[
2.02826,
5.24385,
9.00907
],
[
2.07592,
8.23186,
8.91189
],
[
1.88505,
11.15029,
9.05831
],
[
3.5461,
0.74089,
0.28004
],
[
3.62776,
3.85562,
0.26879
],
[
3.59189,
6.77067,
0.13132
],
[
3.63983,
9.69473,
0.2302
],
[
5.68666,
2.33614,
10.43612
],
[
5.65017,
5.21562,
10.34983
],
[
5.66932,
8.31244,
10.34613
],
[
5.70357,
11.20572,
10.40243
],
[
8.24612,
0.79824,
4.97676
],
[
8.24363,
3.70858,
5.03146
],
[
8.18791,
6.74645,
5.02846
],
[
8.25867,
9.77139,
4.9951
],
[
1.06744,
2.22217,
5.30765
],
[
1.12087,
5.13146,
5.51403
],
[
1.13869,
8.34547,
5.53826
],
[
1.09148,
11.26804,
5.40859
],
[
4.504,
0.79461,
8.32424
],
[
4.3864,
3.7768,
8.32799
],
[
4.40132,
6.74361,
8.39657
],
[
4.44051,
9.72377,
8.32731
],
[
4.81781,
2.37538,
2.2903
],
[
4.83932,
5.18382,
2.28311
],
[
4.83906,
8.36462,
2.26905
],
[
4.82032,
11.15335,
2.30544
],
[
9.00951,
0.90491,
7.59056
],
[
9.09798,
3.6435,
7.61789
],
[
9.1022,
6.72034,
7.6138
],
[
9.13516,
9.81509,
7.6568
],
[
0.23336,
2.27385,
3.03435
],
[
0.21064,
5.16524,
3.02006
],
[
0.22675,
8.38128,
3.01358
],
[
0.23827,
11.23352,
3.05528
],
[
0.75363,
0.75085,
0.79436
],
[
0.76443,
3.78264,
0.74372
],
[
0.80368,
6.77978,
0.81253
],
[
0.81064,
9.77155,
0.70327
],
[
8.3652,
2.26611,
9.87334
],
[
8.45452,
5.22764,
9.82694
],
[
8.49342,
8.32617,
9.82281
],
[
8.39943,
11.32016,
9.82434
],
[
5.42376,
0.74866,
4.58333
],
[
5.42999,
3.7854,
4.63842
],
[
5.40619,
6.77489,
4.51977
],
[
5.44269,
9.74511,
4.64663
],
[
4.04166,
2.23513,
6.08571
],
[
3.86917,
5.13164,
6.13131
],
[
3.86205,
8.35725,
6.1537
],
[
3.99434,
11.24875,
6.15479
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__01_10"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1001958701865421186179751
|
10019587018654211861797512149141847971839847318692978028283168068066517194821653350770619632138991175940944814112765297629864982706620667901480704356269416
| 2025-04-16T22:03:29
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.261222
|
[
[
-0.014154,
0.094438,
-0.015584
],
[
0.563246,
-0.566624,
-0.13685
],
[
0.005379,
0.024306,
0.001625
],
[
-0.027831,
0.006733,
0.01888
],
[
0.008955,
-0.007737,
-0.012609
],
[
-0.000781,
0.005417,
-0.008883
],
[
-0.010415,
0.018298,
0.007642
],
[
-0.008716,
0.010584,
0.014594
],
[
0.000378,
0.005479,
0.001082
],
[
-0.020038,
-0.016809,
-0.025602
],
[
-0.021,
0.0094,
0.005282
],
[
0.007302,
0.011806,
0.014912
],
[
-0.030254,
-0.051986,
0.001958
],
[
-0.014621,
0.015007,
0.001216
],
[
0.08734,
-0.012348,
-0.00121
],
[
-0.010651,
0.003518,
-0.009812
],
[
0.019629,
0.005993,
0.002906
],
[
-0.007173,
0.000271,
-0.001134
],
[
-0.003554,
-0.001371,
-0.015879
],
[
-0.022344,
0.020268,
-0.005594
],
[
0.111027,
0.070748,
0.016884
],
[
-0.00553,
-0.009919,
-0.01237
],
[
-0.061788,
-0.023173,
0.018784
],
[
0.047705,
0.029609,
0.006861
],
[
-0.00593,
-0.020152,
0.005443
],
[
-0.004169,
-0.003808,
0.009034
],
[
-0.067432,
-0.025459,
-0.042251
],
[
0.012162,
-0.010051,
0.00377
],
[
-0.04096,
0.013322,
0.020734
],
[
-0.011475,
0.002918,
-0.010887
],
[
-0.014229,
-0.004122,
-0.005284
],
[
0.034296,
0.001486,
0.016708
],
[
-0.010579,
-0.013754,
-0.001341
],
[
-0.027505,
0.003891,
0.006798
],
[
0.012238,
-0.000549,
0.010179
],
[
-0.009414,
0.0138,
0.007943
],
[
-0.005654,
-0.023743,
0.087944
],
[
-0.013421,
0.013482,
0.001184
],
[
-0.002326,
0.009361,
-0.005394
],
[
-0.002675,
0.001873,
0.001114
],
[
-0.011244,
0.025679,
-0.002275
],
[
-0.015518,
0.020818,
0.035086
],
[
-0.007569,
-0.005463,
-0.023849
],
[
0.011747,
0.016338,
0.000965
],
[
-0.020025,
0.010451,
0.014906
],
[
-0.003775,
-0.002953,
-0.026381
],
[
0.005053,
-0.009369,
-0.015802
],
[
-0.003355,
0.013622,
0.00527
],
[
0.025309,
0.006821,
-0.013804
],
[
-0.008541,
-0.002785,
-0.00794
],
[
-0.018763,
0.020312,
-0.006816
],
[
-0.011719,
0.006272,
-0.00328
],
[
0.037889,
-0.011372,
-0.005607
],
[
-0.001388,
0.012963,
-0.002947
],
[
-0.004929,
0.014919,
-0.0055
],
[
-0.00759,
-0.001878,
-0.007291
],
[
-0.000635,
-0.009723,
0.007351
],
[
-0.018376,
0.004543,
0.007057
],
[
-0.006306,
0.007819,
-0.003676
],
[
-0.009948,
0.011015,
-0.015799
],
[
-0.001795,
-0.001417,
0.00848
],
[
-0.0074,
0.008871,
-0.002701
],
[
-0.010066,
0.00858,
0.00005
],
[
-0.013694,
-0.009181,
-0.015971
],
[
-0.025165,
-0.000979,
0.027866
],
[
-0.000383,
0.000903,
0.007549
],
[
-0.05608,
0.018114,
0.026201
],
[
-0.004788,
0.019075,
-0.002853
],
[
0.019599,
0.033163,
0.050484
],
[
-0.003097,
0.007821,
-0.004716
],
[
0.005195,
-0.002795,
-0.00726
],
[
-0.008124,
0.008423,
0.000536
],
[
-0.022258,
0.009616,
-0.006227
],
[
0.018422,
0.008073,
0.043485
],
[
-0.019706,
-0.024658,
-0.018035
],
[
-0.004523,
0.002854,
-0.002678
],
[
-0.008094,
-0.006438,
0.004566
],
[
-0.004651,
0.013011,
0.012614
],
[
-0.029622,
0.041872,
0.000417
],
[
-0.006037,
-0.010954,
-0.005933
],
[
0.041589,
-0.075941,
0.072172
],
[
-0.008886,
0.007078,
0.000736
],
[
-0.013253,
0.019626,
-0.019618
],
[
0.00416,
0.001076,
-0.019095
],
[
-0.025241,
0.024009,
0.005534
],
[
0.012954,
0.013654,
0.026726
],
[
0.043499,
-0.014651,
-0.022269
],
[
-0.008118,
0.007909,
-0.008126
],
[
-0.001492,
0.003022,
-0.008388
],
[
-0.018557,
-0.005671,
0.006483
],
[
-0.013412,
0.020708,
0.013987
],
[
-0.03017,
-0.007962,
0.001423
],
[
-0.029376,
0.052893,
0.044467
],
[
0.00158,
0.014788,
-0.028786
],
[
-0.016642,
-0.004138,
-0.005079
],
[
-0.028056,
0.011422,
0.000882
],
[
-0.026967,
-0.004192,
0.011305
],
[
0.013173,
0.005559,
-0.005862
],
[
0.005531,
-0.014307,
-0.002132
],
[
-0.002299,
0.010054,
-0.007862
],
[
-0.03793,
-0.005347,
-0.003942
],
[
0.049277,
-0.037136,
0.0047
],
[
-0.005502,
0.039825,
0.019376
],
[
-0.003876,
0.014801,
0.003075
],
[
-0.019299,
-0.026482,
-0.018959
],
[
0.006716,
0.0134,
-0.011875
],
[
-0.009478,
0.006709,
-0.003747
],
[
-0.005364,
-0.007378,
-0.005177
],
[
-0.100537,
-0.009841,
-0.039588
],
[
0.083156,
0.030148,
-0.011
],
[
-0.010847,
0.001743,
0.001491
],
[
-0.008546,
0.013691,
0.012659
],
[
0.027623,
0.012942,
-0.000852
],
[
0.008304,
0.008626,
-0.012563
],
[
-0.021585,
-0.009055,
-0.028645
],
[
0.014092,
-0.008466,
-0.022467
],
[
-0.004665,
0.013029,
-0.007166
],
[
-0.007204,
-0.022723,
0.001856
],
[
-0.037444,
0.05419,
0.047995
]
] |
[] | null | null | null | null | null | null | 0.810578
| 0.036694
| null |
CO_9509091655950214663431148
|
9509091655950214663431148038836311716490550709774211088715466149751672491352311060255839607116748204989043584286286471061647089457484085583853260148092328
|
7116173102901788923832901139683964265329426436768526155904464521244377200088020457997154752017827266347555244083923623210727013068159412798993912295949159
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.5078,
-0.10095,
8.4132
],
[
2.88971,
6.54841,
8.6112
],
[
8.72225,
3.04603,
8.43296
],
[
8.97322,
9.08348,
8.46688
],
[
5.12672,
6.08128,
2.83503
],
[
5.20107,
0.04485,
2.7946
],
[
-0.02175,
3.0163,
2.81629
],
[
0.05877,
9.0774,
2.83347
],
[
6.93707,
3.08035,
2.75316
],
[
7.01229,
9.10443,
2.81109
],
[
1.76288,
0.01422,
2.72343
],
[
1.64273,
6.03963,
2.72278
],
[
1.8082,
3.05057,
8.47767
],
[
7.03789,
0.0335,
8.50644
],
[
6.77179,
6.13487,
8.51171
],
[
8.73943,
0.05775,
2.53831
],
[
8.61047,
6.06928,
2.51538
],
[
3.46756,
3.02875,
2.57678
],
[
3.51099,
9.08498,
2.5948
],
[
0.09116,
-0.00976,
8.69923
],
[
-0.19892,
6.00646,
8.65842
],
[
5.17541,
3.11039,
8.74585
],
[
5.36624,
9.148,
8.72494
],
[
-0.17962,
5.03256,
-0.01548
],
[
0.03544,
11.09843,
0.00724
],
[
5.2117,
2.01911,
-0.00222
],
[
5.31997,
8.17045,
0.07672
],
[
1.55893,
4.96861,
11.25881
],
[
1.76375,
10.98906,
11.21412
],
[
6.92999,
2.05138,
11.23015
],
[
7.06668,
8.10334,
11.25547
],
[
6.78424,
5.10437,
-0.02265
],
[
7.02432,
11.10916,
0.05005
],
[
1.77574,
1.99692,
-0.01227
],
[
1.90437,
7.98325,
-0.00485
],
[
1.72095,
3.02633,
5.50885
],
[
1.71593,
9.10205,
5.69352
],
[
6.95438,
6.00425,
5.5007
],
[
6.96327,
0.02893,
5.51561
],
[
6.95828,
3.03009,
5.73963
],
[
7.04179,
9.01416,
5.82751
],
[
1.77554,
6.04261,
5.66322
],
[
1.77337,
0.04885,
5.67324
],
[
-0.87293,
1.55153,
5.62546
],
[
-0.84863,
7.56376,
5.57316
],
[
4.33141,
4.60924,
5.71012
],
[
4.40168,
10.61294,
5.58987
],
[
9.57082,
4.52086,
5.61714
],
[
-0.87033,
10.57657,
5.59896
],
[
4.34159,
1.50913,
5.60573
],
[
4.38971,
7.57506,
5.63475
],
[
3.5027,
3.07198,
4.49057
],
[
3.55731,
9.17294,
4.50696
],
[
8.7056,
6.04809,
4.43529
],
[
8.71615,
12.08389,
4.46043
],
[
5.20654,
3.02981,
6.82113
],
[
5.27362,
9.05009,
6.82674
],
[
0.00109,
6.03927,
6.75247
],
[
0.02987,
-0.00036,
6.77629
],
[
3.46764,
0.14374,
4.40875
],
[
3.46295,
6.10363,
4.4776
],
[
8.68661,
3.06473,
4.49157
],
[
8.68572,
9.12185,
4.49081
],
[
5.21655,
12.05976,
6.698
],
[
5.25239,
6.10209,
6.71688
],
[
0.01127,
3.06575,
6.74966
],
[
0.00904,
9.10606,
6.66369
],
[
0.82797,
1.49209,
4.4693
],
[
0.83903,
7.54358,
4.46545
],
[
6.04054,
4.52051,
4.4861
],
[
5.97105,
10.58799,
4.5252
],
[
7.87309,
1.49341,
6.7731
],
[
7.9321,
7.5313,
6.79816
],
[
2.61286,
4.57039,
6.7726
],
[
2.82351,
10.64324,
6.59852
],
[
6.12393,
1.53965,
4.48395
],
[
6.13305,
7.5771,
4.51979
],
[
0.88334,
4.53196,
4.4524
],
[
0.92471,
10.56858,
4.4965
],
[
2.60379,
1.53604,
6.75733
],
[
2.63276,
7.61081,
6.63442
],
[
7.80557,
4.5521,
6.75477
],
[
7.84634,
10.5867,
6.77521
],
[
8.72882,
3.07361,
11.21773
],
[
0.05064,
9.10881,
0.01813
],
[
5.24518,
0.04033,
0.04577
],
[
5.0674,
6.15547,
0.01757
],
[
8.70957,
1.83777,
1.86035
],
[
8.81058,
7.85099,
1.88588
],
[
3.42925,
4.79938,
1.88189
],
[
3.52092,
10.83778,
1.86259
],
[
0.00801,
1.79037,
9.36258
],
[
0.10644,
7.70549,
9.40381
],
[
4.93013,
4.90164,
9.36655
],
[
5.27505,
10.91077,
9.4188
],
[
1.91828,
2.18166,
1.86072
],
[
1.99559,
8.18768,
1.88991
],
[
7.02278,
5.25179,
1.85547
],
[
7.1591,
11.28502,
1.92068
],
[
6.76218,
2.22782,
9.3657
],
[
6.95075,
8.31633,
9.39468
],
[
1.31429,
5.10684,
9.40329
],
[
1.60978,
11.24599,
9.40243
],
[
4.99243,
2.13855,
1.86795
],
[
5.06881,
8.20929,
1.94184
],
[
-0.34744,
5.07626,
1.8538
],
[
-0.20639,
11.17228,
1.87475
],
[
3.72487,
2.04245,
9.375
],
[
3.98129,
8.20598,
9.51928
],
[
8.7218,
5.15177,
9.37085
],
[
8.98048,
11.20043,
9.39174
],
[
1.76247,
0.03663,
0.22867
],
[
1.62402,
6.05454,
0.27654
],
[
6.93476,
3.10453,
0.19801
],
[
7.0296,
9.15398,
0.32563
],
[
6.8644,
6.11668,
11.02165
],
[
7.02802,
0.08007,
11.0345
],
[
1.78162,
3.0541,
11.01301
],
[
1.81892,
9.05827,
11.07867
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__03_30"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_1003278258875160030770739
|
10032782588751600307707396556074315468889549994128919802011636346207136226993537763350365879355414603894178781257372235844173596513504453213681724806035996
| 2025-04-16T16:09:11
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.168494
|
[
[
0.077917,
0.862318,
-0.102954
],
[
0.017717,
0.125142,
-0.017557
],
[
-0.041782,
0.019445,
0.016252
],
[
0.005216,
-0.002362,
0.000719
],
[
0.011582,
-0.0118,
-0.00805
],
[
0.008681,
-0.005329,
0.011504
],
[
-0.006343,
-0.014361,
-0.001276
],
[
-0.010547,
-0.016917,
-0.024441
],
[
0.017275,
-0.00944,
0.002773
],
[
0.022615,
-0.002411,
0.021387
],
[
-0.017886,
0.001211,
0.005062
],
[
0.005715,
-0.007319,
0.030129
],
[
0.004058,
-0.0155,
0.000182
],
[
-0.013541,
-0.007315,
-0.001204
],
[
-0.023022,
-0.002723,
-0.006027
],
[
-0.106048,
0.00383,
-0.042127
],
[
0.049411,
0.004232,
-0.000467
],
[
0.025965,
-0.007014,
-0.012071
],
[
-0.028153,
-0.052373,
0.031314
],
[
0.011343,
-0.003937,
0.012116
],
[
0.009403,
-0.02769,
-0.001097
],
[
0.020271,
-0.003906,
-0.018725
],
[
0.000935,
-0.02237,
-0.027164
],
[
0.026722,
0.030229,
-0.046796
],
[
-0.028369,
-0.034804,
0.004204
],
[
0.051003,
-0.02204,
0.006036
],
[
-0.076095,
0.002075,
-0.001235
],
[
0.00053,
-0.021285,
-0.000272
],
[
0.003229,
-0.019085,
0.004148
],
[
-0.018234,
-0.007935,
0.004473
],
[
-0.016923,
0.012755,
-0.016741
],
[
0.002408,
-0.001928,
0.038712
],
[
-0.00144,
-0.029746,
0.027157
],
[
0.007867,
-0.006497,
-0.027826
],
[
0.00947,
0.007275,
0.001801
],
[
0.026654,
-0.010608,
0.009134
],
[
-0.007879,
0.029014,
0.004207
],
[
-0.000541,
-0.005704,
-0.00236
],
[
-0.060334,
-0.038808,
0.000246
],
[
-0.005099,
0.008853,
-0.001402
],
[
-0.022276,
-0.028942,
-0.04216
],
[
-0.00001,
-0.020099,
0.046704
],
[
-0.02661,
-0.006392,
-0.014368
],
[
-0.013326,
-0.029029,
-0.068727
],
[
0.03187,
0.002212,
-0.003769
],
[
0.031685,
-0.018607,
0.003318
],
[
-0.022583,
0.004404,
0.000599
],
[
0.017503,
-0.011751,
0.018716
],
[
0.002932,
-0.007787,
0.024683
],
[
0.067898,
-0.004605,
-0.057096
],
[
-0.005071,
-0.011172,
-0.019156
],
[
0.028013,
0.068543,
-0.013295
],
[
0.007738,
0.02172,
0.021489
],
[
-0.034943,
0.025231,
-0.027646
],
[
-0.02637,
-0.160449,
-0.031882
],
[
-0.003821,
-0.001181,
0.028897
],
[
-0.056652,
-0.02046,
-0.056634
],
[
0.000082,
-0.010897,
0.003735
],
[
-0.067116,
-0.001907,
-0.033416
],
[
-0.015291,
0.046805,
-0.197436
],
[
0.040238,
-0.00174,
-0.082608
],
[
0.0246,
-0.021719,
0.008381
],
[
-0.095635,
-0.079992,
0.034418
],
[
-0.025641,
0.04873,
0.035891
],
[
0.042058,
-0.015915,
0.010481
],
[
0.013303,
-0.009797,
0.009962
],
[
0.0411,
-0.064299,
0.084967
],
[
0.019041,
0.028866,
0.01428
],
[
0.00657,
-0.041145,
0.046698
],
[
0.012343,
0.022434,
0.067131
],
[
0.02284,
-0.055886,
0.082603
],
[
0.000441,
-0.017657,
-0.011653
],
[
0.008885,
-0.01612,
0.021899
],
[
-0.045849,
-0.005304,
0.035645
],
[
0.008586,
0.006175,
0.021272
],
[
0.018529,
-0.010622,
0.087967
],
[
0.035214,
-0.082874,
0.101199
],
[
0.023691,
0.069896,
0.059034
],
[
0.002474,
-0.002455,
0.001191
],
[
0.055508,
-0.003216,
-0.021713
],
[
0.032369,
0.016688,
0.002481
],
[
0.046737,
0.012271,
0.012733
],
[
0.052073,
-0.073365,
-0.037312
],
[
0.016739,
0.075479,
-0.022221
],
[
0.029041,
-0.051348,
-0.037897
],
[
0.055345,
0.055768,
-0.0094
],
[
0.013163,
-0.118476,
-0.023432
],
[
-0.213619,
-0.078379,
-0.021586
],
[
-0.052396,
0.031421,
0.020901
],
[
-0.021397,
0.030498,
0.009862
],
[
-0.013861,
-0.017375,
0.036893
],
[
0.001732,
-0.000065,
0.029506
],
[
-0.027188,
-0.098407,
-0.030796
],
[
-0.036338,
0.078019,
-0.041552
],
[
-0.0016,
-0.004035,
0.004404
],
[
-0.003403,
0.010249,
0.017028
],
[
0.02795,
-0.029211,
-0.029288
],
[
-0.000829,
-0.014451,
0.009998
],
[
-0.008603,
0.001234,
-0.044326
],
[
0.00872,
-0.023942,
-0.00939
],
[
0.019343,
-0.009864,
0.004418
],
[
0.011122,
0.029622,
-0.000621
],
[
-0.04882,
-0.01074,
0.019741
],
[
-0.037592,
-0.003544,
-0.029224
],
[
0.02346,
0.007732,
0.005013
],
[
-0.006062,
-0.010944,
-0.025889
],
[
0.022538,
-0.035021,
0.067371
],
[
-0.041693,
0.07785,
0.026265
],
[
-0.004559,
0.013641,
0.028816
],
[
0.037494,
0.04808,
-0.00554
],
[
0.064435,
-0.187557,
0.011673
]
] |
[] | null | null | null | null | null | null | 0.871931
| 0.060596
| null |
CO_5545055978005602381258041
|
5545055978005602381258041227993523004894063435132320463895435731660834473392049786742031360616817631921815331174841008075032368054080793200678714825087894
|
13128770745209896998428223842205663709903630212207007935336581804074588565670392435577027805510455325065692847355849760812865131777632014941749602283400380
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17338,
2.87552,
7.12659
],
[
2.27151,
6.58236,
7.00649
],
[
2.25312,
9.94816,
6.99576
],
[
6.96376,
2.27373,
3.6604
],
[
6.9723,
5.25646,
3.68644
],
[
6.97958,
8.272,
3.66112
],
[
6.99156,
11.2548,
3.69038
],
[
6.84825,
0.79351,
8.97474
],
[
6.84707,
3.75524,
8.94732
],
[
6.90654,
6.77174,
8.96073
],
[
6.87127,
9.79695,
8.94232
],
[
2.31959,
2.26976,
1.59646
],
[
2.35212,
5.27753,
1.64503
],
[
2.38795,
8.27216,
1.63385
],
[
2.35677,
11.25553,
1.6422
],
[
5.15637,
0.74768,
6.54124
],
[
5.13778,
3.76468,
6.55023
],
[
5.25031,
6.75855,
6.48449
],
[
5.18431,
9.74777,
6.54612
],
[
3.98853,
2.25192,
4.0886
],
[
3.96437,
5.23608,
4.16549
],
[
3.97568,
8.29846,
4.16879
],
[
3.99357,
11.30069,
4.16046
],
[
0.60719,
0.71424,
9.45311
],
[
0.55714,
3.81093,
9.4863
],
[
0.68496,
6.80907,
9.49234
],
[
0.56723,
9.74611,
9.45786
],
[
8.60643,
2.27276,
1.15112
],
[
8.61579,
5.27622,
1.17554
],
[
8.64487,
8.27499,
1.17813
],
[
8.60628,
11.26921,
1.14781
],
[
0.77375,
0.7504,
4.18895
],
[
0.7693,
3.74532,
4.19765
],
[
0.7616,
6.77568,
4.19086
],
[
0.76334,
9.78458,
4.21634
],
[
8.47194,
2.24661,
6.37181
],
[
8.55884,
5.23684,
6.40299
],
[
8.5426,
8.26616,
6.3987
],
[
8.56436,
11.31389,
6.40525
],
[
5.40587,
0.71274,
1.1583
],
[
5.36813,
3.79547,
1.08774
],
[
5.40433,
6.77288,
1.13875
],
[
5.36991,
9.76069,
1.05519
],
[
3.88422,
2.242,
9.61695
],
[
3.87959,
5.24653,
9.53221
],
[
3.90226,
8.2507,
9.50636
],
[
3.84142,
11.30146,
9.50172
],
[
2.6214,
0.75809,
3.52222
],
[
2.59464,
3.76445,
3.53759
],
[
2.6928,
6.76975,
3.52637
],
[
2.60625,
9.77011,
3.58475
],
[
6.42205,
2.25203,
6.94719
],
[
6.49595,
5.16682,
7.01887
],
[
6.52903,
8.33398,
7.03501
],
[
6.46042,
11.28367,
6.95409
],
[
7.31524,
0.76465,
1.8206
],
[
7.21896,
3.78055,
1.73396
],
[
7.31777,
6.77545,
1.763
],
[
7.23421,
9.7741,
1.70554
],
[
1.92594,
2.27967,
9.28207
],
[
2.02169,
5.22187,
8.99975
],
[
2.07375,
8.22073,
8.89981
],
[
1.89141,
11.14783,
9.05689
],
[
3.557,
0.73494,
0.2889
],
[
3.62881,
3.86126,
0.27911
],
[
3.58436,
6.76559,
0.12139
],
[
3.63848,
9.6925,
0.22108
],
[
5.68604,
2.33321,
10.44232
],
[
5.64504,
5.21505,
10.34972
],
[
5.66306,
8.31056,
10.33577
],
[
5.70647,
11.20369,
10.40202
],
[
8.26236,
0.81011,
4.98406
],
[
8.25124,
3.69978,
5.02284
],
[
8.17941,
6.75262,
5.0251
],
[
8.2592,
9.77563,
4.99802
],
[
1.11474,
2.23039,
5.29463
],
[
1.11869,
5.13538,
5.50817
],
[
1.13568,
8.34563,
5.53352
],
[
1.10299,
11.26943,
5.4026
],
[
4.50879,
0.79239,
8.33096
],
[
4.38943,
3.76425,
8.33752
],
[
4.39454,
6.73058,
8.38969
],
[
4.43778,
9.72322,
8.32445
],
[
4.8239,
2.3728,
2.29232
],
[
4.84242,
5.186,
2.28733
],
[
4.82868,
8.36145,
2.26297
],
[
4.82082,
11.1481,
2.3076
],
[
9.05209,
0.907,
7.58674
],
[
9.10328,
3.63082,
7.6081
],
[
9.09425,
6.72537,
7.60692
],
[
9.13571,
9.81685,
7.65143
],
[
0.24097,
2.27109,
3.03653
],
[
0.20035,
5.17407,
3.02596
],
[
0.21976,
8.38674,
3.00872
],
[
0.23726,
11.23736,
3.05573
],
[
0.75187,
0.74793,
0.79768
],
[
0.75553,
3.78751,
0.77175
],
[
0.79739,
6.78652,
0.81
],
[
0.80758,
9.77212,
0.69657
],
[
8.37889,
2.27543,
9.87189
],
[
8.4444,
5.24789,
9.829
],
[
8.48453,
8.33471,
9.81762
],
[
8.40274,
11.3255,
9.81962
],
[
5.42493,
0.75077,
4.58793
],
[
5.42462,
3.77462,
4.643
],
[
5.39046,
6.76855,
4.52224
],
[
5.43707,
9.74892,
4.64366
],
[
4.03085,
2.22769,
6.09057
],
[
3.85342,
5.10751,
6.13561
],
[
3.86248,
8.35739,
6.15514
],
[
3.99566,
11.25114,
6.1573
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__01_27"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_4982152474032321351867527
|
4982152474032321351867527485414316227161970580217187876127034513245662871869739750027102479299516798385059562934250576941692736208698649039492710243984493
| 2025-04-16T21:27:46
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.15685
|
[
[
0.037097,
-1.040327,
-0.008727
],
[
-0.033873,
-0.080256,
0.018485
],
[
0.046518,
-0.020286,
0.026225
],
[
0.011856,
-0.011962,
-0.058679
],
[
0.005238,
0.038987,
0.003169
],
[
-0.009482,
0.007012,
0.003677
],
[
0.006056,
0.005692,
0.010325
],
[
0.008938,
0.013976,
-0.000469
],
[
-0.001475,
-0.01595,
0.083025
],
[
-0.044125,
-0.044688,
-0.045951
],
[
0.021122,
0.001895,
-0.005392
],
[
-0.0235,
0.002233,
-0.02565
],
[
-0.004456,
0.014176,
0.006546
],
[
0.019908,
-0.007542,
0.007404
],
[
0.011708,
-0.002044,
0.008804
],
[
0.020948,
0.092554,
0.006153
],
[
-0.110675,
-0.064594,
-0.065628
],
[
-0.031282,
-0.015502,
0.040692
],
[
0.059354,
0.017023,
-0.042147
],
[
0.029009,
0.050065,
-0.016377
],
[
-0.005909,
-0.018925,
0.005906
],
[
-0.00625,
-0.0545,
0.003206
],
[
-0.018845,
0.063986,
0.002597
],
[
-0.009763,
0.041451,
0.033815
],
[
0.051585,
0.025858,
-0.005029
],
[
-0.112807,
0.05055,
-0.023092
],
[
0.112108,
-0.041834,
0.031779
],
[
-0.019449,
0.019042,
-0.008913
],
[
-0.036518,
0.031675,
-0.036175
],
[
-0.004826,
-0.001209,
-0.00445
],
[
-0.014415,
-0.004227,
-0.014856
],
[
0.000207,
0.086682,
0.007904
],
[
-0.008194,
-0.000589,
-0.027749
],
[
-0.017042,
0.007828,
-0.00476
],
[
0.004234,
-0.015993,
-0.030543
],
[
0.132917,
0.045258,
-0.029521
],
[
0.065593,
-0.041636,
-0.022594
],
[
0.010715,
-0.000437,
-0.022254
],
[
0.047641,
0.026629,
0.010215
],
[
-0.0129,
-0.006063,
-0.047279
],
[
0.016431,
0.061248,
0.067416
],
[
-0.036117,
0.00638,
-0.061646
],
[
0.001855,
-0.001747,
0.061149
],
[
-0.000165,
0.04266,
0.012865
],
[
-0.033152,
-0.034291,
-0.020683
],
[
0.013889,
0.027389,
-0.005129
],
[
0.043998,
0.006048,
0.001038
],
[
-0.029008,
0.025556,
-0.005681
],
[
0.004284,
0.022242,
-0.041637
],
[
0.016647,
0.015105,
0.036381
],
[
0.100702,
0.00105,
-0.061181
],
[
0.019312,
-0.017925,
-0.010297
],
[
-0.012628,
0.073043,
-0.050126
],
[
-0.076429,
-0.071601,
-0.02285
],
[
-0.031746,
0.083911,
0.028337
],
[
-0.065799,
-0.02034,
-0.08708
],
[
-0.008113,
0.018741,
0.069624
],
[
-0.075756,
-0.001812,
-0.062639
],
[
-0.002672,
-0.007368,
0.045068
],
[
0.032557,
-0.114142,
-0.016174
],
[
-0.176092,
0.103674,
0.078302
],
[
0.004003,
0.079855,
0.001343
],
[
0.037235,
0.12481,
-0.058297
],
[
0.075219,
-0.046195,
0.022605
],
[
0.016239,
-0.015301,
0.076674
],
[
0.044519,
0.052789,
0.051884
],
[
0.024,
0.045535,
-0.042366
],
[
0.005435,
-0.058437,
0.081826
],
[
0.044927,
0.048437,
0.078985
],
[
-0.008474,
-0.022534,
0.031806
],
[
0.011711,
0.040041,
0.002608
],
[
0.005471,
0.107634,
0.079086
],
[
0.012247,
-0.026944,
-0.050536
],
[
-0.028669,
0.030421,
-0.000921
],
[
-0.082074,
0.019006,
0.015907
],
[
0.105794,
0.031871,
0.072303
],
[
-0.001281,
-0.004725,
-0.025636
],
[
0.029268,
-0.077088,
0.0785
],
[
0.046371,
0.173346,
0.102976
],
[
-0.080988,
0.042442,
0.028728
],
[
0.116024,
-0.066764,
0.035764
],
[
-0.017287,
0.036568,
-0.035013
],
[
-0.033587,
0.052139,
-0.004422
],
[
0.023303,
-0.114571,
-0.045613
],
[
0.004876,
0.152625,
-0.008595
],
[
0.028496,
-0.097929,
-0.040168
],
[
0.039988,
0.066413,
-0.043248
],
[
0.09316,
0.125443,
-0.036482
],
[
-0.080458,
-0.158411,
-0.065854
],
[
0.005609,
-0.037714,
0.013615
],
[
-0.023523,
0.028448,
-0.03868
],
[
-0.019129,
0.005127,
-0.030091
],
[
-0.001847,
0.074571,
-0.028917
],
[
-0.006218,
-0.126326,
-0.085211
],
[
-0.027889,
0.110568,
-0.022022
],
[
-0.01299,
-0.026407,
-0.002464
],
[
-0.033587,
0.035467,
0.067155
],
[
0.012198,
0.001973,
-0.10142
],
[
-0.000907,
-0.031038,
0.084817
],
[
-0.031183,
0.011844,
0.033583
],
[
-0.076133,
-0.033587,
-0.02322
],
[
-0.02232,
-0.088607,
-0.021891
],
[
0.045413,
0.007445,
-0.024017
],
[
0.035242,
0.019907,
0.036425
],
[
0.006477,
-0.02238,
-0.065164
],
[
0.019839,
0.027478,
0.105242
],
[
-0.072514,
0.015217,
-0.042672
],
[
-0.165624,
-0.068542,
0.037368
],
[
0.076721,
0.114291,
0.047521
],
[
0.034225,
-0.083987,
0.015309
],
[
-0.056289,
0.153952,
0.022142
]
] |
[] | null | null | null | null | null | null | 1.041025
| 0.086324
| null |
CO_1235329644685967659181859
|
1235329644685967659181859335645017660586389114464068833813110285770632887851848730213186376290884314964325084914920852382009288304600150545989131749899845
|
11226218769565627256097268239728737973766482762518048257474397982568525899194254887999709122746721138405586595357989416176556075800060470107597999629942238
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17721,
1.65993,
7.0718
],
[
2.2479,
6.58929,
6.99952
],
[
2.27409,
9.91305,
6.99765
],
[
6.96409,
2.26647,
3.67054
],
[
6.97424,
5.28121,
3.67242
],
[
7.00305,
8.26338,
3.66448
],
[
6.98468,
11.27651,
3.66932
],
[
6.84239,
0.78731,
8.95076
],
[
6.83695,
3.76563,
8.94695
],
[
6.8826,
6.75746,
8.96889
],
[
6.91568,
9.77175,
8.97866
],
[
2.32832,
2.27269,
1.62543
],
[
2.35593,
5.27424,
1.63649
],
[
2.38278,
8.26964,
1.63898
],
[
2.36727,
11.27095,
1.63476
],
[
5.15414,
0.73118,
6.54307
],
[
5.14039,
3.80701,
6.53162
],
[
5.18649,
6.80202,
6.54511
],
[
5.25881,
9.75242,
6.48993
],
[
3.99196,
2.2871,
4.09941
],
[
3.98499,
5.26252,
4.14565
],
[
4.00008,
8.25854,
4.15805
],
[
3.98524,
11.28579,
4.16117
],
[
0.53885,
0.74372,
9.46576
],
[
0.57826,
3.81351,
9.43781
],
[
0.58075,
6.79082,
9.47094
],
[
0.69143,
9.75735,
9.49093
],
[
8.60576,
2.27766,
1.1492
],
[
8.61459,
5.2621,
1.16063
],
[
8.6541,
8.27492,
1.18574
],
[
8.63218,
11.27757,
1.17911
],
[
0.75996,
0.78499,
4.20453
],
[
0.75377,
3.79768,
4.20782
],
[
0.76962,
6.7539,
4.22114
],
[
0.77728,
9.77486,
4.19681
],
[
8.41676,
2.29308,
6.3878
],
[
8.51876,
5.25969,
6.40461
],
[
8.54632,
8.27154,
6.4101
],
[
8.54663,
11.27946,
6.40409
],
[
5.36697,
0.76136,
1.07929
],
[
5.39851,
3.79084,
1.12123
],
[
5.37542,
6.77478,
1.06914
],
[
5.40852,
9.77341,
1.14367
],
[
3.85892,
2.29266,
9.57617
],
[
3.83759,
5.25055,
9.50667
],
[
3.91057,
8.27557,
9.52005
],
[
3.88709,
11.27273,
9.52956
],
[
2.59974,
0.77762,
3.56916
],
[
2.6136,
3.77499,
3.55485
],
[
2.60579,
6.7659,
3.57192
],
[
2.7004,
9.77261,
3.52233
],
[
6.42851,
2.27069,
6.94182
],
[
6.44418,
5.28376,
6.9544
],
[
6.5468,
8.20513,
7.04295
],
[
6.51553,
11.33819,
7.0255
],
[
7.22373,
0.77473,
1.73521
],
[
7.31508,
3.77162,
1.81238
],
[
7.24103,
6.76651,
1.71248
],
[
7.32898,
9.77229,
1.75053
],
[
1.86651,
2.24399,
9.19878
],
[
1.89656,
5.37972,
9.05112
],
[
2.07963,
8.28566,
8.91576
],
[
2.04069,
11.25824,
8.99863
],
[
3.62437,
0.69636,
0.26011
],
[
3.53379,
3.78778,
0.26874
],
[
3.63925,
6.84227,
0.23885
],
[
3.59236,
9.76112,
0.13874
],
[
5.69297,
2.20911,
10.42224
],
[
5.69881,
5.33127,
10.40407
],
[
5.6722,
8.22276,
10.35763
],
[
5.6519,
11.32307,
10.36048
],
[
8.24287,
0.80048,
5.01639
],
[
8.23718,
3.76275,
4.97761
],
[
8.26062,
6.7607,
5.00077
],
[
8.19584,
9.78343,
5.03322
],
[
1.03662,
2.31048,
5.32579
],
[
1.08983,
5.2741,
5.41438
],
[
1.14017,
8.18658,
5.53729
],
[
1.12204,
11.38751,
5.51683
],
[
4.41134,
0.73967,
8.32296
],
[
4.48693,
3.75857,
8.31153
],
[
4.45512,
6.82121,
8.32752
],
[
4.42142,
9.77662,
8.40586
],
[
4.81372,
2.17197,
2.29594
],
[
4.82223,
5.37682,
2.29886
],
[
4.84501,
8.1803,
2.27439
],
[
4.83835,
11.35855,
2.28009
],
[
9.08407,
0.85206,
7.64315
],
[
8.96521,
3.69614,
7.60718
],
[
9.12761,
6.73795,
7.66521
],
[
9.10267,
9.79896,
7.62284
],
[
0.23845,
2.2631,
3.04474
],
[
0.23931,
5.29,
3.06004
],
[
0.21923,
8.16683,
3.02014
],
[
0.21597,
11.37438,
3.01013
],
[
0.7781,
0.77085,
0.72283
],
[
0.75919,
3.77898,
0.77712
],
[
0.80651,
6.76553,
0.71966
],
[
0.80751,
9.77064,
0.80317
],
[
8.36876,
2.28346,
9.86245
],
[
8.40632,
5.22884,
9.83972
],
[
8.50204,
8.22245,
9.83427
],
[
8.45794,
11.31762,
9.83527
],
[
5.43151,
0.74178,
4.63569
],
[
5.41104,
3.79471,
4.59132
],
[
5.44279,
6.79582,
4.63927
],
[
5.42351,
9.76023,
4.52062
],
[
4.06143,
2.28627,
6.09217
],
[
3.9888,
5.30811,
6.14405
],
[
3.86266,
8.18625,
6.14872
],
[
3.88441,
11.36166,
6.13538
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__03_4"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_4990389205879076963204096
|
4990389205879076963204096579933539474958366246552049985196924093263435205935090364554023172647036720564058476035994973681637438271746825446117743806158401
| 2025-04-16T16:08:14
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -148.425174
|
[
[
-0.012657,
0.000023,
0
],
[
0.012657,
-0.000023,
0
],
[
-0.012657,
-0.000023,
0
],
[
0.012657,
0.000023,
0
],
[
0.013049,
0.000492,
0
],
[
-0.013049,
-0.000492,
0
],
[
0.013049,
-0.000492,
0
],
[
-0.013049,
0.000492,
0
],
[
0.026825,
0.043654,
0
],
[
-0.026825,
-0.043654,
0
],
[
0.026825,
-0.043654,
0
],
[
-0.026825,
0.043654,
0
],
[
-0.01559,
-0.009506,
0
],
[
0.01559,
0.009506,
0
],
[
-0.01559,
0.009506,
0
],
[
0.01559,
-0.009506,
0
],
[
-0.016979,
-0.012838,
0
],
[
0.016979,
0.012838,
0
],
[
-0.016979,
0.012838,
0
],
[
0.016979,
-0.012838,
0
],
[
-0.014232,
0.049553,
0
],
[
0.014232,
-0.049553,
0
],
[
-0.014232,
-0.049553,
0
],
[
0.014232,
0.049553,
0
]
] |
[] | null | null | null | null | null | null | 0.051556
| 0.028009
| null |
CO_8544498510597876069510264
|
8544498510597876069510264573683600878781359709700008489073006849682243592578029884092253083178859080707265660152579721549638189396122767075272435347180532
|
8177228346711745006050844061166560820629586601978236898943190195206357194178246254687272626133341329697995548870005076590452132632229100249640659691493079
|
[
[
10.739461448,
0,
0
],
[
0,
8.786767148,
0
],
[
0,
0,
2.950511213
]
] |
[
[
1.26118,
0.47171,
0.73763
],
[
9.47828,
8.31506,
2.21288
],
[
6.63091,
3.92167,
2.21288
],
[
4.10855,
4.86509,
0.73763
],
[
6.47964,
0.74703,
0.73763
],
[
4.25982,
8.03974,
2.21288
],
[
1.10991,
3.64635,
2.21288
],
[
9.62956,
5.14041,
0.73763
],
[
6.91777,
2.68123,
0.73763
],
[
3.82169,
6.10554,
2.21288
],
[
1.54804,
1.71216,
2.21288
],
[
9.19142,
7.07461,
0.73763
],
[
10.6143,
3.35656,
0.73763
],
[
0.12516,
5.43021,
2.21288
],
[
5.24457,
1.03682,
2.21288
],
[
5.49489,
7.74994,
0.73763
],
[
2.28091,
4.12815,
0.73763
],
[
8.45855,
4.65862,
2.21288
],
[
7.65065,
0.26524,
2.21288
],
[
3.08882,
8.52153,
0.73763
],
[
9.94962,
0.69412,
0.73763
],
[
0.78984,
8.09265,
2.21288
],
[
4.57989,
3.69927,
2.21288
],
[
6.15957,
5.0875,
0.73763
]
] |
[
true,
true,
true
] |
Fe8O16
|
FeO2
|
A2B
|
[
"Fe",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__x0_13"
] | null |
data/MD/2412/MD_2288950070278960541302412.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "8*3 16*1", "PREC accurate": "", "IBRION": "2", "NSW": "100", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "LORBIT": "11", "NEDOS": "602", "LMAXMIX": "4", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "LDAUU": "6 0", "LDAUJ": "1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 4 4 8 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002"]}, "hash": "2288950070278960541302412386505896190048610658916819823095720488158871376429863087965030506605568641408284098126346905424486227555361144748072962044472112", "id": "MD_2288950070278960541302412"}
|
PO_1012659143559044990980575
|
10126591435590449909805750630927737675514602299292259816232771954771448004027829882672799326910073498254990154886841708526009017989896397347672162436431984
| 2025-04-16T20:15:53
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.674434
|
[
[
0.021098,
-0.086374,
-0.002043
],
[
-0.43014,
-0.001031,
0.118933
],
[
-0.034267,
-0.046371,
-0.022324
],
[
0.104854,
-0.018596,
-0.00002
],
[
-0.00262,
0.011033,
-0.037547
],
[
-0.016422,
0.016159,
0.00782
],
[
0.020368,
-0.013282,
0.018552
],
[
0.009286,
0.000936,
0.000352
],
[
-0.002528,
-0.016214,
-0.013076
],
[
0.015374,
0.028503,
0.034944
],
[
0.014755,
-0.020429,
-0.021832
],
[
-0.004933,
0.002327,
-0.070633
],
[
0.029631,
0.072112,
0.005803
],
[
-0.000885,
-0.038468,
0.008288
],
[
-0.106076,
0.059729,
0.000121
],
[
0.004019,
0.01704,
0.009857
],
[
-0.004721,
0.006858,
0.009228
],
[
-0.008343,
-0.005004,
0.012485
],
[
0.005216,
0.012335,
0.010797
],
[
0.024606,
0.000764,
0.003392
],
[
-0.15082,
-0.108223,
-0.023597
],
[
-0.013374,
0.001324,
0.01908
],
[
0.024842,
-0.018355,
0.028959
],
[
-0.087358,
-0.04765,
0.002978
],
[
0.014413,
0.02338,
0.007636
],
[
0.000298,
0.028224,
-0.024438
],
[
0.136983,
0.049025,
-0.134389
],
[
-0.056775,
0.039148,
0.002575
],
[
0.055158,
-0.067329,
-0.019059
],
[
0.000435,
0.014244,
0.019773
],
[
0.053242,
0.019201,
0.002852
],
[
-0.054256,
0.024396,
-0.006473
],
[
-0.009001,
0.041846,
-0.001754
],
[
0.028159,
-0.021859,
-0.014739
],
[
0.032467,
-0.007053,
-0.021171
],
[
-0.002446,
0.006616,
-0.002139
],
[
0.054354,
-0.035151,
0.014873
],
[
0.018028,
-0.015798,
-0.005417
],
[
-0.012691,
0.017254,
0.008509
],
[
-0.006473,
0.02472,
-0.013104
],
[
-0.002874,
-0.053164,
0.061712
],
[
0.031713,
0.071071,
-0.022431
],
[
0.003668,
0.03024,
-0.000503
],
[
-0.008387,
0.002521,
-0.004804
],
[
0.052548,
-0.015382,
-0.032971
],
[
-0.000565,
-0.002563,
0.026684
],
[
0.016928,
0.019327,
0.012717
],
[
0.021296,
-0.007039,
0.000764
],
[
-0.056363,
0.004368,
0.008363
],
[
-0.012347,
-0.00066,
0.002342
],
[
-0.053157,
0.028032,
0.049444
],
[
0.017653,
0.00147,
0.008684
],
[
-0.062293,
0.020158,
0.025259
],
[
0.008906,
-0.004263,
0.015891
],
[
0.005597,
-0.00872,
0.024018
],
[
0.005631,
-0.008433,
0.009931
],
[
0.054469,
-0.002086,
0.001183
],
[
-0.026402,
-0.022073,
-0.065678
],
[
0.013651,
-0.008879,
0.009165
],
[
-0.018753,
0.058063,
-0.041656
],
[
-0.020953,
0.040609,
-0.012518
],
[
0.006691,
-0.005327,
0.007865
],
[
-0.010374,
0.018275,
0.015224
],
[
0.011477,
-0.025834,
-0.011499
],
[
0.005979,
-0.004558,
-0.041108
],
[
-0.006894,
0.00549,
0.006316
],
[
0.058506,
0.022356,
-0.081332
],
[
-0.0036,
-0.032074,
0.003472
],
[
0.007374,
-0.061064,
-0.076027
],
[
0.010829,
-0.016867,
-0.000934
],
[
-0.003503,
0.003812,
0.000225
],
[
-0.019602,
-0.020238,
-0.003693
],
[
0.046511,
-0.002307,
0.027342
],
[
-0.011925,
-0.006199,
-0.031824
],
[
0.044895,
0.086449,
-0.009989
],
[
0.009833,
-0.000466,
-0.008305
],
[
0.01646,
-0.000331,
-0.011553
],
[
0.013937,
-0.014562,
-0.010104
],
[
0.042852,
-0.053788,
0.011063
],
[
0.000985,
0.01309,
0.010669
],
[
-0.058331,
0.043124,
0.140366
],
[
-0.003868,
-0.000197,
-0.00203
],
[
0.029826,
-0.020088,
0.022232
],
[
-0.014821,
-0.028621,
0.020553
],
[
0.039693,
-0.02026,
-0.023846
],
[
0.003881,
-0.006358,
-0.010585
],
[
-0.034974,
0.0567,
0.032437
],
[
0.002228,
0.014071,
0.016067
],
[
-0.008725,
0.012904,
0.015259
],
[
-0.005927,
-0.015761,
-0.023671
],
[
0.019032,
-0.014904,
-0.005693
],
[
0.021467,
0.007527,
-0.013337
],
[
0.026387,
-0.0649,
-0.020334
],
[
-0.037474,
-0.000065,
0.025303
],
[
0.037073,
0.0019,
0.031887
],
[
0.019221,
-0.019295,
-0.02127
],
[
0.043369,
0.038013,
-0.043828
],
[
-0.012122,
-0.018434,
0.014469
],
[
0.009384,
0.007149,
0.007824
],
[
-0.02418,
-0.018689,
0.008782
],
[
0.064522,
0.053318,
0.018503
],
[
-0.068739,
0.027683,
0.007309
],
[
0.00772,
-0.028954,
0.00749
],
[
-0.017047,
0.004863,
-0.020398
],
[
0.083237,
0.064,
0.031903
],
[
-0.028084,
-0.033727,
0.014681
],
[
-0.004159,
-0.001008,
-0.001887
],
[
-0.005958,
-0.037987,
-0.011527
],
[
0.230078,
0.023765,
0.108076
],
[
-0.083169,
-0.015393,
-0.019943
],
[
0.005556,
0.002726,
-0.007831
],
[
0.007723,
-0.013998,
-0.015782
],
[
-0.06781,
-0.010911,
0.001108
],
[
-0.018605,
0.004567,
-0.003113
],
[
-0.056417,
-0.018696,
-0.04907
],
[
-0.039167,
0.030751,
0.0499
],
[
0.00606,
-0.002317,
0.031048
],
[
-0.006547,
0.046617,
-0.05503
],
[
0.085809,
-0.047562,
-0.041479
]
] |
[] | null | null | null | null | null | null | 0.446281
| 0.052368
| null |
CO_1095879468505402652685415
|
10958794685054026526854151447888738849284464839919167740650350192354153241522238532838799481895804615111912192786440983489826261548012851293687523411010436
|
307057636253970160500343497449301805042846362839963207113846849183062304747668799175385731356019202011120183699728519950542481374045841035361408297186173
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.48401,
-0.04387,
8.41557
],
[
2.29138,
7.36324,
8.59563
],
[
8.73418,
3.03278,
8.4357
],
[
8.86434,
9.09267,
8.44222
],
[
5.19773,
6.0387,
2.81328
],
[
5.18512,
0.02947,
2.80722
],
[
-0.02053,
3.0323,
2.8205
],
[
-0.01783,
9.06664,
2.83619
],
[
6.94843,
3.04537,
2.76557
],
[
6.96035,
9.08425,
2.79539
],
[
1.73986,
0.02091,
2.72989
],
[
1.72881,
6.063,
2.73945
],
[
1.83203,
3.1169,
8.48525
],
[
6.99743,
0.02996,
8.49637
],
[
6.85636,
6.10035,
8.49793
],
[
8.70387,
0.04034,
2.54565
],
[
8.68874,
6.05787,
2.53629
],
[
3.47286,
3.03336,
2.55219
],
[
3.45092,
9.09083,
2.58092
],
[
0.05881,
0.0025,
8.70833
],
[
-0.12353,
5.98042,
8.71564
],
[
5.21457,
3.07616,
8.72194
],
[
5.3188,
9.1263,
8.6983
],
[
-0.02899,
5.03305,
0.02069
],
[
-0.02335,
11.12117,
0.00609
],
[
5.21849,
2.02992,
0.00503
],
[
5.27473,
8.11773,
0.10976
],
[
1.72454,
5.02534,
11.23706
],
[
1.75817,
11.03007,
11.21431
],
[
6.94842,
2.03286,
11.23808
],
[
6.96933,
8.0779,
11.25888
],
[
6.94124,
5.05511,
-0.00662
],
[
6.98844,
11.08415,
0.04021
],
[
1.77854,
2.00842,
-0.00664
],
[
1.76686,
8.07737,
0.00302
],
[
1.73033,
2.992,
5.50379
],
[
1.69671,
9.10993,
5.57566
],
[
6.97268,
6.00469,
5.49853
],
[
6.94395,
12.09167,
5.51735
],
[
6.98193,
3.02618,
5.74171
],
[
7.00999,
9.03059,
5.78337
],
[
1.78292,
5.96583,
5.66585
],
[
1.77435,
0.03219,
5.71133
],
[
-0.87057,
1.54602,
5.62737
],
[
-0.84081,
7.57124,
5.60621
],
[
4.35781,
4.58631,
5.68539
],
[
4.3631,
10.5908,
5.60148
],
[
-0.86165,
4.5114,
5.63131
],
[
-0.90162,
10.56632,
5.63166
],
[
4.35137,
1.49944,
5.59627
],
[
4.42417,
7.51574,
5.59975
],
[
3.5083,
3.03572,
4.46016
],
[
3.50802,
9.18575,
4.48534
],
[
8.72202,
6.04831,
4.45533
],
[
8.71302,
12.07769,
4.46497
],
[
5.21336,
3.0073,
6.79935
],
[
5.23149,
9.03227,
6.80068
],
[
0.05072,
6.06582,
6.80829
],
[
0.01151,
12.07058,
6.78717
],
[
3.45734,
0.10128,
4.43872
],
[
3.48899,
6.07086,
4.45807
],
[
8.69465,
3.06412,
4.49684
],
[
8.66267,
9.12504,
4.49153
],
[
5.19902,
12.05361,
6.70429
],
[
5.28856,
6.08084,
6.68546
],
[
0.01843,
3.05844,
6.75709
],
[
0.04691,
9.08716,
6.68049
],
[
0.82609,
1.47661,
4.46992
],
[
0.80211,
7.55297,
4.46612
],
[
6.06184,
4.50423,
4.48136
],
[
5.9556,
10.56563,
4.5345
],
[
7.87548,
1.4871,
6.77059
],
[
7.91038,
7.54476,
6.77618
],
[
2.61736,
4.50144,
6.69286
],
[
2.8016,
10.60144,
6.62519
],
[
6.12273,
1.52057,
4.47677
],
[
6.11931,
7.56957,
4.48575
],
[
0.89176,
4.53958,
4.46252
],
[
0.93164,
10.50125,
4.5303
],
[
2.59694,
1.52734,
6.76734
],
[
2.59427,
7.69493,
6.44622
],
[
7.82742,
4.54764,
6.77668
],
[
7.82205,
10.58186,
6.78686
],
[
10.43623,
3.08545,
0.00221
],
[
0.02117,
9.09038,
0.0117
],
[
5.2166,
0.032,
0.03251
],
[
5.16683,
6.10667,
0.1079
],
[
8.73137,
1.81847,
1.86598
],
[
8.74768,
7.84238,
1.88985
],
[
3.49426,
4.79858,
1.8722
],
[
3.4992,
10.84756,
1.86295
],
[
0.01999,
1.8051,
9.36956
],
[
0.02917,
7.73168,
9.36819
],
[
5.18408,
4.82024,
9.41536
],
[
5.228,
10.88755,
9.40559
],
[
1.91213,
2.17872,
1.8632
],
[
1.93662,
8.23564,
1.91351
],
[
7.13401,
5.20351,
1.87693
],
[
7.12705,
11.26936,
1.91724
],
[
6.79219,
2.19243,
9.37256
],
[
6.87972,
8.28127,
9.39353
],
[
1.52279,
5.26226,
9.37166
],
[
1.58958,
11.25976,
9.39742
],
[
4.99349,
2.12042,
1.86858
],
[
4.98988,
8.17186,
1.95589
],
[
-0.22996,
5.11808,
1.87892
],
[
-0.22939,
11.16891,
1.88546
],
[
3.73499,
2.07438,
9.38221
],
[
3.97016,
8.18599,
9.54451
],
[
8.83398,
5.11337,
9.39949
],
[
8.9414,
11.20655,
9.39087
],
[
1.73318,
0.01971,
0.2262
],
[
1.71727,
6.05633,
0.2549
],
[
6.94805,
3.06138,
0.23243
],
[
7.00677,
9.12856,
0.33653
],
[
6.97813,
6.11127,
11.03872
],
[
6.9962,
0.0484,
11.03855
],
[
1.77678,
3.08435,
11.00647
],
[
1.81952,
9.04111,
11.06872
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__02_6"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_1051408304781289908224298
|
10514083047812899082242989284394500765067691704671874442485715193067780419074464161052109579424767534083002235730668381097587416206200022580766838941860807
| 2025-04-16T17:18:18
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.262902
|
[
[
-0.012164,
0.09503,
-0.016866
],
[
0.554571,
-0.565497,
-0.133985
],
[
0.004164,
0.026003,
-0.000351
],
[
-0.023283,
0.005266,
0.017159
],
[
0.001032,
-0.005997,
-0.006356
],
[
0.001881,
0.004674,
-0.007956
],
[
-0.012665,
0.018501,
0.007976
],
[
-0.002008,
0.01152,
0.016645
],
[
0.002831,
0.007088,
0.002827
],
[
-0.018459,
-0.016629,
-0.022978
],
[
-0.01893,
0.00715,
0.0077
],
[
0.002788,
0.01538,
0.017084
],
[
-0.030333,
-0.053135,
-0.001486
],
[
-0.011603,
0.015035,
-0.000103
],
[
0.085693,
-0.010173,
-0.005669
],
[
-0.007817,
0.00518,
-0.008844
],
[
0.013298,
0.004474,
0.002735
],
[
-0.009676,
-0.00258,
-0.00433
],
[
-0.00116,
-0.001664,
-0.00748
],
[
-0.021321,
0.022571,
-0.004569
],
[
0.107754,
0.073007,
0.013036
],
[
-0.001997,
-0.00591,
-0.007525
],
[
-0.059772,
-0.021172,
0.016058
],
[
0.04767,
0.027796,
-0.001965
],
[
-0.00694,
-0.018413,
0.004766
],
[
-0.004471,
-0.000878,
0.007667
],
[
-0.070565,
-0.022698,
-0.038164
],
[
0.014702,
-0.008815,
0.003606
],
[
-0.043025,
0.009783,
0.017163
],
[
-0.008699,
0.003223,
-0.012438
],
[
-0.01316,
-0.00435,
-0.009467
],
[
0.033253,
-0.00223,
0.013912
],
[
-0.007716,
-0.014454,
-0.003076
],
[
-0.029666,
0.000141,
0.006743
],
[
0.010662,
-0.001565,
0.013886
],
[
-0.007758,
0.013773,
0.007811
],
[
-0.005125,
-0.021558,
0.088436
],
[
-0.014266,
0.013391,
0.003416
],
[
0.002428,
0.009413,
-0.005303
],
[
-0.002919,
0.001813,
0.001799
],
[
-0.010879,
0.024769,
-0.00477
],
[
-0.016279,
0.019697,
0.034272
],
[
-0.006276,
-0.005471,
-0.023246
],
[
0.010076,
0.011806,
0.001263
],
[
-0.019143,
0.010184,
0.016188
],
[
-0.002673,
-0.000506,
-0.027735
],
[
0.002406,
-0.008165,
-0.01456
],
[
-0.002871,
0.016427,
0.004563
],
[
0.025414,
0.008245,
-0.014399
],
[
-0.010524,
-0.002848,
-0.007471
],
[
-0.017111,
0.019117,
-0.009714
],
[
-0.008401,
0.005653,
-0.001719
],
[
0.029817,
-0.004378,
-0.016498
],
[
0.002295,
0.010581,
0.001706
],
[
-0.010789,
0.007422,
-0.004049
],
[
-0.004976,
-0.003645,
-0.003378
],
[
-0.004783,
-0.008304,
0.004667
],
[
-0.010757,
0.003427,
0.013435
],
[
-0.009946,
0.00568,
-0.002461
],
[
-0.012691,
0.007984,
-0.009219
],
[
0.003334,
-0.001327,
-0.002603
],
[
-0.006622,
0.006726,
-0.001577
],
[
-0.016063,
0.005461,
-0.000101
],
[
-0.018784,
-0.013758,
-0.015395
],
[
-0.018028,
-0.001046,
0.028391
],
[
0.001595,
0.001404,
0.009278
],
[
-0.0592,
0.014512,
0.026684
],
[
-0.007041,
0.016633,
-0.002141
],
[
0.018016,
0.034944,
0.041785
],
[
0.002393,
0.005722,
-0.00356
],
[
-0.004298,
0.001554,
-0.007532
],
[
-0.009223,
0.00525,
0.004429
],
[
-0.019423,
0.004741,
0.000576
],
[
0.017622,
0.004869,
0.036547
],
[
-0.019544,
-0.023158,
-0.022803
],
[
-0.005281,
0.001498,
-0.000085
],
[
-0.00693,
-0.005461,
-0.000221
],
[
0.001599,
0.014869,
0.01115
],
[
-0.035565,
0.035108,
-0.004163
],
[
-0.007559,
-0.013165,
-0.00347
],
[
0.042151,
-0.069001,
0.058747
],
[
-0.007315,
0.005888,
0.007932
],
[
-0.0144,
0.014201,
-0.011986
],
[
-0.002568,
0.008092,
-0.00671
],
[
-0.021179,
0.02162,
-0.002884
],
[
0.003366,
0.009356,
0.017603
],
[
0.027433,
-0.027401,
-0.023701
],
[
-0.002082,
0.003146,
-0.003116
],
[
-0.013472,
0.003707,
-0.006382
],
[
0.015444,
0.007626,
-0.000079
],
[
-0.024749,
0.027147,
0.012145
],
[
-0.02123,
-0.005364,
0.003362
],
[
-0.026426,
0.04991,
0.046357
],
[
0.023364,
0.003112,
-0.02205
],
[
-0.018642,
-0.00685,
-0.002562
],
[
-0.016303,
0.012703,
0.001367
],
[
-0.041399,
0.00143,
0.00313
],
[
0.027203,
0.000064,
-0.004304
],
[
-0.004614,
-0.014384,
-0.004301
],
[
0.002189,
0.00901,
-0.005112
],
[
-0.04688,
-0.014725,
-0.005534
],
[
0.074645,
-0.017893,
0.004049
],
[
-0.013357,
0.030381,
0.021967
],
[
0.00565,
0.00873,
0.000031
],
[
-0.028007,
-0.020664,
-0.023398
],
[
0.024635,
0.022962,
-0.00581
],
[
-0.019833,
-0.001385,
-0.003503
],
[
-0.001665,
-0.014666,
-0.000645
],
[
-0.127247,
0.018766,
-0.04329
],
[
0.099218,
0.028082,
-0.003498
],
[
-0.019829,
0.003969,
0.000563
],
[
-0.011513,
0.017717,
0.013842
],
[
0.033224,
0.022469,
-0.004591
],
[
0.004122,
0.008641,
-0.010404
],
[
-0.031597,
-0.003357,
-0.025455
],
[
0.018145,
-0.007747,
-0.022426
],
[
-0.011975,
0.006126,
-0.006559
],
[
0.002739,
-0.02362,
0.001041
],
[
-0.047382,
0.056657,
0.052586
]
] |
[] | null | null | null | null | null | null | 0.803298
| 0.03653
| null |
CO_9790624587002678241395950
|
9790624587002678241395950218068188763539994169639190324785701596011626596165346205158884440535931131691884358926551423879759723580699382707351300473841072
|
11922450584473812165745682706105644385042440661295333230854831926354407732681101495275736032031854329859796686522001268481374477823873623474486843403619823
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.50796,
-0.10071,
8.4133
],
[
2.89098,
6.54671,
8.61115
],
[
8.72196,
3.04618,
8.43276
],
[
8.97309,
9.08373,
8.46694
],
[
5.12641,
6.08097,
2.83473
],
[
5.20136,
0.0449,
2.79424
],
[
-0.02186,
3.0161,
2.81673
],
[
0.05885,
9.07766,
2.83328
],
[
6.93689,
3.0801,
2.75331
],
[
7.01233,
9.10427,
2.81065
],
[
1.76311,
0.01399,
2.72329
],
[
1.64244,
6.03994,
2.72288
],
[
1.80773,
3.05041,
8.47748
],
[
7.03798,
0.03331,
8.50653
],
[
6.77186,
6.13537,
8.51168
],
[
8.73954,
0.05784,
2.53829
],
[
8.61068,
6.06929,
2.5152
],
[
3.46716,
3.02866,
2.57693
],
[
3.51125,
9.08467,
2.59463
],
[
0.09141,
-0.0101,
8.6992
],
[
-0.19915,
6.00696,
8.65844
],
[
5.1752,
3.11034,
8.74571
],
[
5.36612,
9.14794,
8.72526
],
[
-0.17954,
5.03281,
-0.0154
],
[
0.03542,
11.0981,
0.0073
],
[
5.21145,
2.01922,
-0.00225
],
[
5.3204,
8.16976,
0.07659
],
[
1.55753,
4.96847,
11.25882
],
[
1.76429,
10.9888,
11.21427
],
[
6.9296,
2.05109,
11.23003
],
[
7.0669,
8.10369,
11.25565
],
[
6.78444,
5.10453,
-0.02259
],
[
7.02434,
11.10912,
0.05019
],
[
1.77514,
1.99661,
-0.01241
],
[
1.9043,
7.98379,
-0.00495
],
[
1.72079,
3.02647,
5.50904
],
[
1.71608,
9.10189,
5.694
],
[
6.95419,
6.00429,
5.50046
],
[
6.96349,
0.02924,
5.51552
],
[
6.95824,
3.03015,
5.73948
],
[
7.04169,
9.01435,
5.82762
],
[
1.77551,
6.04281,
5.66357
],
[
1.77332,
0.04906,
5.6731
],
[
-0.87282,
1.55177,
5.62548
],
[
-0.84871,
7.56398,
5.573
],
[
4.33119,
4.6092,
5.71011
],
[
4.40185,
10.61288,
5.58985
],
[
9.57074,
4.52073,
5.6172
],
[
-0.87025,
10.5768,
5.59887
],
[
4.34173,
1.50947,
5.60558
],
[
4.38953,
7.57496,
5.63494
],
[
3.50265,
3.07209,
4.49069
],
[
3.55721,
9.17283,
4.50726
],
[
8.70547,
6.04818,
4.43527
],
[
8.71632,
12.08393,
4.46028
],
[
5.20649,
3.02983,
6.8211
],
[
5.2736,
9.05006,
6.82695
],
[
0.00082,
6.03947,
6.75226
],
[
0.03003,
-0.00039,
6.77629
],
[
3.46772,
0.14374,
4.4086
],
[
3.46266,
6.1038,
4.47782
],
[
8.68658,
3.06477,
4.4914
],
[
8.68596,
9.12202,
4.491
],
[
5.21673,
12.05962,
6.69789
],
[
5.25232,
6.1022,
6.71681
],
[
0.01122,
3.06578,
6.7499
],
[
0.00924,
9.10624,
6.66338
],
[
0.82813,
1.4921,
4.46926
],
[
0.83903,
7.54365,
4.46569
],
[
6.04036,
4.52063,
4.48599
],
[
5.97111,
10.58787,
4.52517
],
[
7.87305,
1.49354,
6.77318
],
[
7.93194,
7.53147,
6.79797
],
[
2.61287,
4.57058,
6.77297
],
[
2.82348,
10.64318,
6.5985
],
[
6.12406,
1.53967,
4.48384
],
[
6.13299,
7.57702,
4.51998
],
[
0.88328,
4.53187,
4.45241
],
[
0.92488,
10.56885,
4.49676
],
[
2.60375,
1.53605,
6.75734
],
[
2.63267,
7.61075,
6.63487
],
[
7.80539,
4.55219,
6.75469
],
[
7.84641,
10.58675,
6.77501
],
[
8.72898,
3.07339,
11.21729
],
[
0.05071,
9.10911,
0.01833
],
[
5.24566,
0.04056,
0.04606
],
[
5.06775,
6.15524,
0.0178
],
[
8.70947,
1.83783,
1.86027
],
[
8.81113,
7.85095,
1.88583
],
[
3.42815,
4.79918,
1.88206
],
[
3.5214,
10.83763,
1.8625
],
[
0.00762,
1.79046,
9.36242
],
[
0.10636,
7.70543,
9.40381
],
[
4.92972,
4.90205,
9.3667
],
[
5.27517,
10.91065,
9.41885
],
[
1.91765,
2.18134,
1.86074
],
[
1.99621,
8.18762,
1.89003
],
[
7.02228,
5.25192,
1.85536
],
[
7.15965,
11.28506,
1.9207
],
[
6.76209,
2.22779,
9.36554
],
[
6.95101,
8.31686,
9.39485
],
[
1.31358,
5.10623,
9.4033
],
[
1.61017,
11.24627,
9.40232
],
[
4.9922,
2.13877,
1.86811
],
[
5.06901,
8.2092,
1.94196
],
[
-0.34787,
5.07585,
1.85369
],
[
-0.20611,
11.17268,
1.87469
],
[
3.72458,
2.04262,
9.37473
],
[
3.98237,
8.20487,
9.5193
],
[
8.72128,
5.15198,
9.3707
],
[
8.98087,
11.20038,
9.39177
],
[
1.76285,
0.03656,
0.22861
],
[
1.62375,
6.05446,
0.27653
],
[
6.93475,
3.10459,
0.198
],
[
7.02989,
9.15399,
0.32536
],
[
6.8643,
6.11662,
11.0218
],
[
7.02843,
0.08021,
11.03454
],
[
1.78156,
3.05381,
11.01274
],
[
1.8193,
9.05829,
11.07868
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__03_35"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_4489793903416155437570706
|
4489793903416155437570706165258774799861976951812111856773868923322398548494469996303978166104541653604719596238987795744263219383003539804141500919630834
| 2025-04-16T20:04:30
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.822901
|
[
[
0.005957,
0.009442,
0.003251
],
[
-0.078954,
0.141457,
0.009413
],
[
0.001284,
0.001639,
-0.010229
],
[
-0.008154,
0.001036,
-0.010591
],
[
-0.007249,
-0.009943,
0.009472
],
[
0.009013,
-0.002965,
-0.005756
],
[
-0.002016,
-0.003335,
0.008847
],
[
0.00404,
0.002329,
-0.004854
],
[
-0.006121,
-0.000436,
0.005271
],
[
0.004222,
-0.002697,
-0.003578
],
[
0.009584,
-0.000491,
0.001845
],
[
-0.0078,
-0.001819,
0.013428
],
[
-0.000688,
0.01306,
-0.001316
],
[
-0.001967,
-0.006505,
0.003865
],
[
-0.003385,
0.008159,
-0.005867
],
[
-0.004426,
-0.009399,
-0.008153
],
[
-0.003446,
0.000947,
-0.000144
],
[
-0.003166,
-0.001019,
-0.007056
],
[
0.007442,
-0.008991,
0.002253
],
[
0.004733,
-0.008384,
0.00462
],
[
0.008531,
0.008939,
-0.008597
],
[
-0.003711,
0.001847,
-0.004956
],
[
0.000659,
0.004132,
0.012051
],
[
-0.011724,
-0.000801,
-0.007188
],
[
0.002407,
0.001395,
0.002507
],
[
-0.002587,
0.001774,
0.004658
],
[
0.026424,
-0.022578,
0.001249
],
[
-0.024154,
0.00339,
-0.002879
],
[
0.014332,
-0.009937,
0.003555
],
[
-0.006406,
-0.011492,
-0.005483
],
[
-0.000741,
0.005223,
0.001549
],
[
-0.004443,
0.001494,
-0.00041
],
[
-0.004494,
-0.000757,
-0.000102
],
[
0.003194,
-0.001176,
-0.003098
],
[
-0.006087,
0.004273,
0.006307
],
[
-0.003799,
-0.001,
-0.001355
],
[
-0.001922,
-0.004514,
-0.007035
],
[
-0.001885,
0.003348,
0.00253
],
[
0.003616,
0.006741,
-0.001242
],
[
-0.001213,
0.002688,
-0.004196
],
[
-0.006124,
0.004765,
-0.005625
],
[
-0.00504,
0.002177,
0.014666
],
[
0.009494,
-0.004697,
0.004145
],
[
0.001919,
0.002729,
0.001528
],
[
-0.005623,
0.003901,
-0.003892
],
[
0.00061,
0.001741,
-0.005158
],
[
-0.000164,
-0.002602,
0.005697
],
[
-0.005994,
0.003113,
-0.001241
],
[
0.002412,
-0.00483,
-0.000157
],
[
0.000303,
0.006604,
-0.005361
],
[
-0.001348,
-0.002115,
0.009191
],
[
-0.002528,
-0.007114,
-0.006186
],
[
0.010487,
-0.000303,
0.007344
],
[
-0.002628,
0.006474,
-0.0097
],
[
0.007606,
0.000171,
-0.000061
],
[
-0.001254,
-0.003939,
-0.001656
],
[
0.002754,
0.001537,
0.007124
],
[
-0.008463,
0.004464,
0.001103
],
[
0.001911,
-0.003326,
-0.001636
],
[
0.003597,
-0.00576,
0.003057
],
[
-0.003679,
-0.00055,
0.005353
],
[
-0.00461,
-0.004928,
-0.009292
],
[
0.003206,
0.006002,
-0.005723
],
[
-0.003257,
-0.00024,
0.000282
],
[
0.003409,
0.000076,
0.007804
],
[
-0.002484,
-0.004589,
0.001303
],
[
0.002752,
0.004145,
0.005265
],
[
0.00163,
-0.007341,
-0.002088
],
[
0.007894,
0.011891,
0.000841
],
[
-0.002197,
-0.001134,
-0.00472
],
[
0.004173,
-0.004123,
0.004593
],
[
0.002009,
-0.000574,
0.001499
],
[
-0.009744,
0.005798,
-0.005492
],
[
-0.004045,
-0.015515,
-0.000377
],
[
0.005667,
-0.007847,
0.001436
],
[
0.00086,
-0.00067,
-0.002552
],
[
-0.00528,
0.002783,
-0.003431
],
[
-0.00425,
-0.000207,
-0.00736
],
[
0.008729,
-0.009673,
0.010601
],
[
0.000065,
-0.004324,
0.000514
],
[
-0.006767,
0.012243,
0.012393
],
[
-0.003061,
0.000461,
0.0003
],
[
0.002933,
0.006589,
-0.002559
],
[
-0.001058,
-0.005874,
-0.011459
],
[
0.00673,
0.001812,
0.018348
],
[
0.004876,
0.00252,
-0.000347
],
[
0.008767,
-0.005673,
0.011305
],
[
-0.002456,
0.009529,
-0.010459
],
[
0.008168,
-0.004319,
-0.001416
],
[
-0.021417,
-0.002658,
-0.001407
],
[
0.008514,
-0.01284,
-0.003945
],
[
0.00133,
-0.002191,
-0.001224
],
[
-0.013856,
0.003364,
0.001124
],
[
0.011154,
-0.000054,
0.008422
],
[
-0.00193,
-0.00732,
-0.006415
],
[
-0.009004,
-0.004245,
-0.008026
],
[
0.011561,
-0.007064,
0.006828
],
[
-0.009814,
-0.000026,
-0.003768
],
[
0.014298,
0.000286,
0.006053
],
[
0.001792,
-0.00475,
0.000272
],
[
0.014356,
0.005804,
0.007516
],
[
-0.009141,
0.015962,
0.000555
],
[
0.012858,
-0.013929,
-0.005426
],
[
-0.006814,
0.002906,
-0.002039
],
[
0.013986,
-0.014056,
-0.003206
],
[
-0.011873,
-0.010253,
-0.011397
],
[
0.012699,
0.009819,
0.002597
],
[
-0.001605,
0.010292,
-0.001092
],
[
0.028451,
-0.050326,
0.008175
],
[
-0.008478,
-0.000001,
0.001418
],
[
0.009221,
-0.001237,
0.001042
],
[
0.009637,
-0.003163,
-0.002931
],
[
-0.009152,
-0.003609,
0.000975
],
[
0.002876,
0.002238,
0.003096
],
[
0.006613,
-0.009581,
-0.00283
],
[
0.000627,
0.001834,
0.00002
],
[
0.010906,
0.00304,
-0.002329
],
[
-0.006546,
0.001902,
-0.000459
],
[
0.012945,
-0.014474,
-0.011928
]
] |
[] | null | null | null | null | null | null | 0.162273
| 0.012015
| null |
CO_1568951980291952373727494
|
1568951980291952373727494612925606286886481693017827686209863922117399713037869759830398900119634455222160154039090439517019375317330565857094043369011057
|
6008667265934286379729267568662962156197693519247376933970272661277020198435294680443258036438773832527128775926591517315916785789085260422347677974746634
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.50184,
-0.04563,
8.42267
],
[
2.25471,
7.32977,
8.71499
],
[
8.71442,
3.01688,
8.42808
],
[
8.92348,
9.09522,
8.42592
],
[
5.16636,
6.07027,
2.8136
],
[
5.18356,
0.03813,
2.79983
],
[
-0.01559,
3.01485,
2.81943
],
[
0.02544,
9.06482,
2.83589
],
[
6.93879,
3.05719,
2.75819
],
[
6.99128,
9.11014,
2.81815
],
[
1.76219,
0.00565,
2.71681
],
[
1.69004,
6.04715,
2.71383
],
[
1.83382,
3.13134,
8.47591
],
[
7.01548,
0.01334,
8.49612
],
[
6.78255,
6.13699,
8.51558
],
[
8.71855,
0.04826,
2.54532
],
[
8.65327,
6.06795,
2.52017
],
[
3.46637,
3.03605,
2.55949
],
[
3.4842,
9.08171,
2.61838
],
[
0.08573,
0.00049,
8.71205
],
[
-0.21303,
5.94601,
8.66644
],
[
5.20609,
3.07961,
8.73113
],
[
5.35503,
9.13318,
8.71771
],
[
-0.11137,
5.01075,
0.01053
],
[
0.00143,
11.13521,
0.00795
],
[
5.20869,
2.04038,
-0.00261
],
[
5.34544,
8.12624,
0.1052
],
[
1.64564,
5.02155,
11.23989
],
[
1.80338,
10.97766,
11.19535
],
[
6.94272,
2.03633,
11.24176
],
[
7.02716,
8.11165,
11.26559
],
[
6.87918,
5.06987,
-0.00418
],
[
6.99542,
11.10132,
0.04666
],
[
1.7907,
1.99259,
-0.01468
],
[
1.78941,
8.05139,
-0.00413
],
[
1.72527,
3.00904,
5.49964
],
[
1.72154,
9.1129,
5.60618
],
[
6.96996,
5.99695,
5.49711
],
[
6.94363,
12.1009,
5.51392
],
[
6.97029,
3.03142,
5.73624
],
[
7.02574,
8.99859,
5.81301
],
[
1.78676,
6.00721,
5.65387
],
[
1.77543,
0.04833,
5.7046
],
[
-0.8733,
1.54263,
5.62637
],
[
-0.82245,
7.55354,
5.56315
],
[
4.34403,
4.59429,
5.69851
],
[
4.37694,
10.61972,
5.61353
],
[
-0.862,
4.50083,
5.61479
],
[
-0.89777,
10.57021,
5.62259
],
[
4.34525,
1.50916,
5.59545
],
[
4.40779,
7.53456,
5.64306
],
[
3.51063,
3.05629,
4.46527
],
[
3.46396,
9.18253,
4.5382
],
[
8.70476,
6.04151,
4.43989
],
[
8.71497,
12.06974,
4.46544
],
[
5.21253,
3.01702,
6.80754
],
[
5.25564,
9.04162,
6.81976
],
[
0.02623,
6.04773,
6.76796
],
[
0.02038,
12.06698,
6.7905
],
[
3.45838,
0.1257,
4.41836
],
[
3.47422,
6.10934,
4.46653
],
[
8.69034,
3.05738,
4.49423
],
[
8.68229,
9.11825,
4.49669
],
[
5.22382,
12.06285,
6.70646
],
[
5.28423,
6.08406,
6.68498
],
[
0.01122,
3.05816,
6.75498
],
[
0.09739,
9.08699,
6.63806
],
[
0.8242,
1.46954,
4.46982
],
[
0.80509,
7.49918,
4.42408
],
[
6.0473,
4.51172,
4.47996
],
[
5.94759,
10.57667,
4.53244
],
[
7.86987,
1.4796,
6.76595
],
[
7.9409,
7.5363,
6.78942
],
[
2.60575,
4.5183,
6.68736
],
[
2.83769,
10.66705,
6.64109
],
[
6.12206,
1.52876,
4.47234
],
[
6.12166,
7.58447,
4.50718
],
[
0.88946,
4.5264,
4.44619
],
[
0.95798,
10.49742,
4.53352
],
[
2.60378,
1.54451,
6.76154
],
[
2.5726,
7.70306,
6.54086
],
[
7.81778,
4.5448,
6.76501
],
[
7.84729,
10.56668,
6.7858
],
[
10.42922,
3.07143,
-0.00143
],
[
0.06168,
9.08713,
0.02429
],
[
5.22316,
0.03006,
0.02488
],
[
5.12143,
6.12634,
0.10353
],
[
8.72178,
1.82648,
1.86949
],
[
8.77647,
7.85899,
1.89555
],
[
3.46827,
4.79839,
1.87208
],
[
3.52336,
10.81391,
1.84743
],
[
0.02732,
1.80399,
9.36104
],
[
0.00446,
7.68214,
9.36119
],
[
5.11319,
4.82724,
9.41922
],
[
5.24304,
10.89491,
9.41511
],
[
1.92145,
2.16444,
1.85559
],
[
1.99498,
8.2323,
1.89711
],
[
7.08632,
5.21987,
1.87665
],
[
7.1338,
11.28594,
1.92077
],
[
6.77446,
2.17911,
9.37491
],
[
6.94634,
8.32432,
9.40117
],
[
1.41578,
5.2351,
9.37392
],
[
1.60657,
11.22409,
9.38579
],
[
4.98296,
2.12705,
1.8599
],
[
5.03818,
8.21836,
1.95742
],
[
-0.2879,
5.08691,
1.87259
],
[
-0.21687,
11.17002,
1.88751
],
[
3.72481,
2.07053,
9.3776
],
[
4.06985,
8.09979,
9.5462
],
[
8.74124,
5.10556,
9.38854
],
[
8.9624,
11.20637,
9.39211
],
[
1.75601,
0.01017,
0.21753
],
[
1.66453,
6.04397,
0.26674
],
[
6.93858,
3.06758,
0.22851
],
[
7.03515,
9.14267,
0.33072
],
[
6.93529,
6.12752,
11.05388
],
[
7.01521,
0.0482,
11.04891
],
[
1.77623,
3.09284,
10.99383
],
[
1.8683,
8.98643,
11.00106
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__02_21"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_1054401203551529730388163
|
1054401203551529730388163747192839698595425898553301990748945616828395564200312440470024452106609058177733206661932643797566075559571903708519509366230930
| 2025-04-16T16:20:54
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.816055
|
[
[
0.006575,
0.017031,
0.001728
],
[
-0.071841,
0.146944,
0.029041
],
[
-0.001495,
0.000605,
0.002091
],
[
-0.001864,
0.002408,
-0.014162
],
[
-0.014512,
0.00145,
0.004818
],
[
0.002927,
-0.006704,
0.000268
],
[
-0.009604,
-0.003483,
-0.00479
],
[
0.014856,
0.002882,
-0.005166
],
[
-0.000291,
0.005588,
-0.004043
],
[
0.007335,
-0.004487,
-0.002216
],
[
0.013379,
-0.001752,
0.001478
],
[
-0.018303,
-0.009148,
0.008761
],
[
-0.003171,
0.013413,
-0.001832
],
[
0.006111,
0.000928,
-0.002092
],
[
-0.009288,
0.010105,
0.010812
],
[
0.008507,
0.007583,
-0.002066
],
[
-0.015821,
-0.00359,
-0.010106
],
[
-0.007377,
-0.000881,
-0.004241
],
[
0.014086,
-0.012905,
0.009929
],
[
0.009364,
-0.006378,
0.000154
],
[
-0.013907,
0.004689,
-0.012789
],
[
0.001227,
0.004139,
-0.002588
],
[
0.001279,
-0.00717,
0.007417
],
[
-0.01384,
-0.005156,
-0.007551
],
[
0.009994,
0.002938,
0.001359
],
[
0.004626,
0.008138,
0.000288
],
[
0.020823,
-0.02944,
0.008284
],
[
-0.023771,
0.002786,
-0.001164
],
[
0.011838,
-0.018392,
-0.008447
],
[
0.000096,
0.001971,
-0.005964
],
[
0.006516,
0.000583,
-0.000031
],
[
-0.007491,
0.002892,
-0.000603
],
[
-0.000148,
0.001484,
-0.000607
],
[
-0.008389,
-0.005353,
-0.003611
],
[
-0.002126,
-0.003169,
0.006765
],
[
-0.003597,
-0.002206,
-0.004584
],
[
0.00514,
-0.003221,
-0.000811
],
[
-0.002247,
0.004173,
0.001313
],
[
0.003731,
-0.001821,
-0.000771
],
[
0.001398,
-0.002934,
-0.000194
],
[
-0.004718,
0.008847,
-0.007164
],
[
0.001054,
-0.003279,
0.013941
],
[
0.004496,
-0.002507,
0.004638
],
[
0.000645,
-0.004596,
-0.002171
],
[
-0.001719,
0.003454,
-0.010905
],
[
0.000164,
-0.001291,
0.003285
],
[
0.005252,
0.003107,
0.00841
],
[
-0.006531,
-0.000402,
-0.009122
],
[
0.004868,
0.000776,
0.001329
],
[
0.002641,
-0.000297,
-0.001735
],
[
-0.000444,
-0.000156,
0.014
],
[
-0.006128,
-0.004795,
-0.00507
],
[
0.01062,
-0.000487,
0.011235
],
[
-0.005896,
-0.000507,
-0.006011
],
[
0.003345,
0.002205,
-0.006635
],
[
-0.002406,
0.003668,
-0.00372
],
[
0.004063,
0.00817,
0.008471
],
[
-0.01,
-0.001007,
-0.010119
],
[
0.005871,
-0.0013,
0.001158
],
[
0.004656,
-0.005015,
0.002712
],
[
-0.007341,
-0.002158,
0.014857
],
[
-0.003837,
-0.001044,
-0.004422
],
[
0.004385,
0.000457,
-0.004766
],
[
0.004626,
0.009289,
0.004542
],
[
0.000865,
-0.001199,
-0.001239
],
[
-0.005056,
0.002248,
-0.007457
],
[
-0.000281,
-0.006875,
0.008526
],
[
0.00182,
-0.002947,
-0.001288
],
[
0.004375,
0.008019,
0.009958
],
[
-0.005839,
0.002975,
0.0036
],
[
0.006821,
0.002107,
0.002712
],
[
0.002689,
0.002117,
-0.002226
],
[
-0.004426,
0.001618,
-0.007322
],
[
-0.007457,
-0.012069,
-0.010578
],
[
0.001951,
-0.004102,
0.012886
],
[
0.00137,
-0.000658,
-0.002179
],
[
-0.006467,
0.002931,
0.003688
],
[
-0.009093,
-0.000037,
0.00283
],
[
0.011016,
-0.009376,
0.006746
],
[
-0.000866,
0.003121,
-0.000262
],
[
-0.004668,
0.002857,
0.006702
],
[
0.001291,
-0.001055,
-0.005874
],
[
0.001675,
0.005466,
-0.004552
],
[
0.005599,
-0.004423,
-0.012346
],
[
0.011201,
0.003828,
0.020026
],
[
0.006329,
-0.000431,
-0.000468
],
[
-0.008432,
-0.012219,
0.011757
],
[
-0.003808,
-0.003376,
-0.003748
],
[
0.009542,
0.001184,
-0.000884
],
[
-0.016535,
0.005668,
0.001142
],
[
0.007399,
-0.015213,
-0.006067
],
[
0.0022,
-0.002591,
-0.001768
],
[
-0.019295,
0.002099,
0.00533
],
[
0.005545,
-0.004162,
0.000271
],
[
-0.001565,
-0.002318,
0.001433
],
[
-0.009316,
-0.001195,
-0.000483
],
[
0.017219,
-0.016386,
0.00416
],
[
-0.012889,
0.00866,
0.001161
],
[
0.003175,
-0.006956,
-0.003539
],
[
-0.005209,
0.001525,
-0.007275
],
[
0.014887,
0.011093,
0.004051
],
[
-0.001691,
0.012223,
0.000877
],
[
0.0106,
-0.013569,
-0.00584
],
[
-0.001483,
-0.001686,
0.004527
],
[
0.008814,
-0.003909,
-0.002048
],
[
-0.014526,
-0.009426,
-0.004203
],
[
0.011025,
0.010968,
0.003673
],
[
-0.007426,
0.01366,
0.003089
],
[
0.042794,
-0.064348,
-0.000692
],
[
-0.00305,
0.00283,
-0.008849
],
[
0.004565,
-0.008393,
0.000555
],
[
0.01534,
-0.001652,
-0.002654
],
[
-0.00849,
-0.003541,
0.000878
],
[
-0.00072,
-0.000874,
0.001877
],
[
0.007411,
-0.00108,
-0.001384
],
[
-0.003517,
0.00334,
-0.002919
],
[
0.006507,
-0.005619,
-0.003037
],
[
-0.004781,
0.007146,
-0.001248
],
[
0.01447,
-0.021667,
-0.020842
]
] |
[] | null | null | null | null | null | null | 0.166124
| 0.012915
| null |
CO_2338994867700560605954505
|
2338994867700560605954505773008498624442529803103833408652500431886657467276392185425528107938689208254897975487381977374844813505005627583022231162941478
|
191197925214136650081643926381190303242592401365004603675975421828329563298088638225010682425151865452874226647393803555971813060508713678356225074969147
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.49805,
-0.05072,
8.42167
],
[
2.25219,
7.33248,
8.69843
],
[
8.71526,
3.01627,
8.42785
],
[
8.91814,
9.09422,
8.43108
],
[
5.17496,
6.06698,
2.81088
],
[
5.18188,
0.03919,
2.80061
],
[
-0.01309,
3.01747,
2.82155
],
[
0.01653,
9.06424,
2.83777
],
[
6.94,
3.05319,
2.75958
],
[
6.98564,
9.1096,
2.81777
],
[
1.75617,
0.00707,
2.71718
],
[
1.69983,
6.05175,
2.71304
],
[
1.83655,
3.13025,
8.47718
],
[
7.01126,
0.0134,
8.4967
],
[
6.7911,
6.13155,
8.51077
],
[
8.71498,
0.04674,
2.54676
],
[
8.66109,
6.0677,
2.5247
],
[
3.46879,
3.03601,
2.55964
],
[
3.478,
9.08545,
2.61251
],
[
0.08147,
0.00213,
8.71176
],
[
-0.20327,
5.94404,
8.67397
],
[
5.20765,
3.07742,
8.73135
],
[
5.35101,
9.13275,
8.71456
],
[
-0.09971,
5.01294,
0.01412
],
[
-0.00439,
11.13405,
0.00734
],
[
5.20861,
2.03774,
-0.00336
],
[
5.33486,
8.13241,
0.10422
],
[
1.66254,
5.02441,
11.23931
],
[
1.79555,
10.98557,
11.19828
],
[
6.94376,
2.0355,
11.24368
],
[
7.0201,
8.10812,
11.26522
],
[
6.8895,
5.0668,
-0.00303
],
[
6.99346,
11.10007,
0.04631
],
[
1.79287,
1.99494,
-0.01435
],
[
1.78592,
8.05451,
-0.00487
],
[
1.72725,
3.00758,
5.50115
],
[
1.71922,
9.11282,
5.59981
],
[
6.97197,
5.9961,
5.49611
],
[
6.94197,
12.10038,
5.5148
],
[
6.97154,
3.03219,
5.7367
],
[
7.02548,
8.99762,
5.81292
],
[
1.78761,
6.00418,
5.65127
],
[
1.77391,
0.04731,
5.70419
],
[
-0.87367,
1.54372,
5.62728
],
[
-0.82049,
7.55419,
5.56975
],
[
4.34613,
4.59311,
5.69623
],
[
4.37417,
10.61617,
5.61036
],
[
-0.85826,
4.50216,
5.61932
],
[
-0.90063,
10.56954,
5.62478
],
[
4.34471,
1.50742,
5.5955
],
[
4.40899,
7.53202,
5.63675
],
[
3.51249,
3.05555,
4.46566
],
[
3.46235,
9.18376,
4.53162
],
[
8.70914,
6.042,
4.44438
],
[
8.71375,
12.06936,
4.4672
],
[
5.21366,
3.01413,
6.8075
],
[
5.25343,
9.03711,
6.81648
],
[
0.03189,
6.04926,
6.7743
],
[
0.01851,
12.06721,
6.7901
],
[
3.45573,
0.12639,
4.41807
],
[
3.47748,
6.10756,
4.46178
],
[
8.6924,
3.05821,
4.49652
],
[
8.67923,
9.11867,
4.49857
],
[
5.22062,
12.05811,
6.70444
],
[
5.28567,
6.08286,
6.68313
],
[
0.01315,
3.0577,
6.75743
],
[
0.09725,
9.08859,
6.63945
],
[
0.82359,
1.47004,
4.47023
],
[
0.80337,
7.49963,
4.42328
],
[
6.05099,
4.50944,
4.47887
],
[
5.94613,
10.57506,
4.53187
],
[
7.86881,
1.47872,
6.76662
],
[
7.94112,
7.53649,
6.79108
],
[
2.60886,
4.51793,
6.68762
],
[
2.83481,
10.66381,
6.63756
],
[
6.12192,
1.52754,
4.47262
],
[
6.12356,
7.58193,
4.50428
],
[
0.89285,
4.52702,
4.44722
],
[
0.95382,
10.49797,
4.53197
],
[
2.60325,
1.54225,
6.76231
],
[
2.57416,
7.70375,
6.53008
],
[
7.81896,
4.54493,
6.76777
],
[
7.84491,
10.56537,
6.78809
],
[
10.42789,
3.07288,
0.00291
],
[
0.05486,
9.08613,
0.01782
],
[
5.21987,
0.03013,
0.02465
],
[
5.12939,
6.12739,
0.10485
],
[
8.72429,
1.826,
1.87145
],
[
8.76969,
7.858,
1.89597
],
[
3.4761,
4.79762,
1.87071
],
[
3.51904,
10.82093,
1.84954
],
[
0.02774,
1.80591,
9.36187
],
[
0.00736,
7.68448,
9.36036
],
[
5.12213,
4.82558,
9.42028
],
[
5.24161,
10.89401,
9.41433
],
[
1.92331,
2.1657,
1.85547
],
[
1.98498,
8.23831,
1.89641
],
[
7.09695,
5.21488,
1.87808
],
[
7.13114,
11.28606,
1.9211
],
[
6.77681,
2.17828,
9.37674
],
[
6.9373,
8.31802,
9.40019
],
[
1.42939,
5.23813,
9.37424
],
[
1.6016,
11.22652,
9.38712
],
[
4.9835,
2.12664,
1.85884
],
[
5.03215,
8.21649,
1.95774
],
[
-0.27715,
5.09189,
1.87522
],
[
-0.2218,
11.1676,
1.88667
],
[
3.72727,
2.06671,
9.37672
],
[
4.05049,
8.12022,
9.54461
],
[
8.74948,
5.10351,
9.39187
],
[
8.95838,
11.20864,
9.39196
],
[
1.74996,
0.01162,
0.21801
],
[
1.67165,
6.04577,
0.26525
],
[
6.93868,
3.06631,
0.22913
],
[
7.02972,
9.14168,
0.33078
],
[
6.94103,
6.12594,
11.05477
],
[
7.01081,
0.04884,
11.04986
],
[
1.77714,
3.09253,
10.99286
],
[
1.86071,
8.9949,
11.01018
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__02_18"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_1016406954237713538197315
|
10164069542377135381973157048853344492146695680239358062652422059323447741618438722983245779125004457798261828422597701240303515906235580343115254599545304
| 2025-04-17T18:37:27
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -280.982646
|
[
[
0,
-0.003895,
-0.00748
],
[
0,
-0.020234,
0.009001
],
[
0,
-0.018355,
0.023518
],
[
0,
0.005425,
-0.004781
],
[
0,
-0.001306,
-0.000857
],
[
0,
-0.010047,
0.003983
],
[
0,
0.019868,
-0.010192
],
[
0,
0.002028,
-0.004302
],
[
0,
-0.010367,
0.005514
],
[
0,
-0.00888,
-0.004194
],
[
0,
0.005504,
0.020854
],
[
0,
0.009423,
-0.002179
],
[
0,
-0.009597,
-0.01255
],
[
0,
0.013494,
0.02438
],
[
0,
0.013965,
0.002579
],
[
0,
-0.016186,
-0.016228
],
[
0,
-0.013956,
0.009158
],
[
0,
-0.013181,
-0.011889
],
[
0,
-0.001622,
0.002865
],
[
0,
-0.03867,
-0.023319
],
[
0,
-0.005416,
-0.017674
],
[
0,
0.016664,
-0.003951
],
[
0,
-0.019196,
0.019054
],
[
0,
-0.007904,
-0.002566
],
[
0,
0.002919,
0.001048
],
[
0,
0.008776,
-0.013549
],
[
0,
0.016516,
-0.017194
],
[
0,
-0.010741,
0.016685
],
[
0,
-0.008579,
0.004691
],
[
0,
-0.000724,
-0.014066
],
[
0,
0.009179,
-0.013897
],
[
0,
-0.004342,
0.00556
],
[
0,
-0.005169,
-0.006072
],
[
0,
0.056775,
0.020678
],
[
0,
0.020099,
0.000167
],
[
0,
-0.002558,
0.003819
],
[
0,
-0.014928,
0.014248
],
[
0,
0.02176,
-0.01636
],
[
0,
0.010577,
-0.002631
],
[
0,
0.01387,
0.000374
],
[
0,
0.009517,
-0.006488
],
[
0,
-0.007828,
0.01151
],
[
0,
-0.006887,
0.005491
],
[
0,
0.004212,
0.007243
]
] |
[] | null | null | null | null | null | null | 0.060423
| 0.016214
| null |
CO_3747928577437616305173288
|
3747928577437616305173288104920714562293657042574763988109375113756796673120200012198723584410520143710853721961583880210659457637613479749371196880398895
|
4480092282647611272805363696270554402587004930636856053068223952459055566255668928085429250145583993160945009597473262950427101250755329340750820507709355
|
[
[
3.122256779,
0,
0
],
[
0,
10.390821933,
0.084126571
],
[
0,
0.122297099,
16.397533399
]
] |
[
[
0,
6.96609,
4.27227
],
[
1.56113,
0.53609,
4.13249
],
[
0,
3.47408,
12.3045
],
[
1.56113,
8.87365,
12.32696
],
[
0,
1.51985,
7.46368
],
[
1.56113,
6.71869,
7.72329
],
[
0,
1.80156,
0.90588
],
[
1.56113,
6.70462,
0.6388
],
[
0,
9.02977,
9.08889
],
[
1.56113,
3.8496,
9.08657
],
[
0,
8.90064,
15.38562
],
[
1.56113,
4.00285,
15.66236
],
[
0,
4.4428,
6.42786
],
[
1.56113,
9.38571,
6.4797
],
[
0,
4.68065,
1.97682
],
[
1.56113,
9.17765,
2.06935
],
[
0,
6.155,
10.55794
],
[
1.56113,
1.02288,
10.33885
],
[
0,
6.25869,
14.06443
],
[
0,
3.20722,
4.10661
],
[
1.56113,
8.62056,
4.00935
],
[
0,
7.03059,
12.35999
],
[
1.56113,
1.97218,
11.86749
],
[
0,
8.15975,
7.18467
],
[
1.56113,
3.18139,
7.0674
],
[
0,
8.0822,
1.04509
],
[
1.56113,
3.08507,
1.31689
],
[
0,
2.40502,
9.34489
],
[
1.56113,
7.72994,
9.58812
],
[
0,
2.86828,
15.4576
],
[
1.56113,
7.49178,
15.00475
],
[
0,
0.36437,
5.83015
],
[
1.56113,
5.71394,
5.87126
],
[
0,
0.69775,
2.47524
],
[
1.56113,
5.71371,
2.67027
],
[
0,
10.08149,
10.75833
],
[
1.56113,
4.68456,
10.8078
],
[
0,
9.54937,
13.73676
],
[
1.56113,
4.91758,
13.87591
],
[
0,
5.39335,
16.31918
],
[
1.56113,
10.28567,
0.26298
],
[
0,
5.20149,
8.50972
],
[
1.56113,
10.36887,
8.4752
],
[
0,
0.3792,
16.06866
]
] |
[
true,
true,
true
] |
Ca4Fe16O24
|
CaFe4O6
|
A6B4C
|
[
"Ca",
"Fe",
"O"
] |
[
0.09090909090909091,
0.36363636363636365,
0.5454545454545454
] |
[
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe4O6__x1_23"
] | null |
data/MD/5874/MD_8690695818676361293465874.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "4*1 16*3 24*1", "PREC": "medium", "IBRION": "2", "NSW": "41", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "LORBIT": "11", "NEDOS": "602", "LMAXMIX": "4", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "LDAUU": "0 6 0", "LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 8 2 2 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "8690695818676361293465874206769981805100613779440586707147557986419959801823310368558065437729847107440350110676811421204907377400679582765215471232311543", "id": "MD_8690695818676361293465874"}
|
PO_1017033870161798250628357
|
10170338701617982506283570048386323150040100391308049715155820772141589600322268592237233806711480074610892175549608106406109940938446811804069177389294797
| 2025-04-16T16:08:33
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -802.850204
|
[
[
0.090979,
1.37973,
-0.320559
],
[
0.020124,
-0.227304,
0.018506
],
[
-0.007506,
0.173022,
-0.027569
],
[
-0.029793,
0.016714,
0.014387
],
[
-0.031878,
-0.052486,
0.004834
],
[
0.017088,
0.062874,
-0.002648
],
[
-0.044707,
-0.033609,
0.028587
],
[
-0.012975,
-0.024461,
-0.003262
],
[
-0.023143,
-0.038158,
0.036254
],
[
0.014712,
0.035205,
0.005501
],
[
-0.052501,
0.018902,
-0.027269
],
[
-0.044364,
0.000177,
-0.018454
],
[
0.018321,
-0.00882,
-0.014819
],
[
-0.01182,
0.009154,
0.014022
],
[
-0.00238,
-0.024191,
0.019602
],
[
0.755544,
-0.251179,
0.07325
],
[
0.30761,
-0.079765,
-0.005313
],
[
0.086294,
0.03849,
-0.092185
],
[
-0.043178,
0.041126,
0.069698
],
[
0.114118,
-0.050463,
-0.219075
],
[
0.018597,
-0.0107,
0.006913
],
[
0.031111,
0.059281,
-0.06503
],
[
0.052225,
0.050163,
-0.004563
],
[
-0.020311,
-0.194349,
0.042307
],
[
-0.149658,
0.156679,
0.198757
],
[
0.109115,
0.063831,
0.070734
],
[
-0.172268,
-0.067962,
0.010485
],
[
0.003234,
0.026609,
0.020959
],
[
0.01166,
0.005771,
0.069554
],
[
0.041804,
0.010408,
0.060349
],
[
-0.03323,
-0.010707,
0.028213
],
[
-0.141275,
-0.283447,
-0.271049
],
[
-0.095363,
-0.122947,
-0.180878
],
[
0.002184,
0.08582,
-0.057559
],
[
-0.040632,
-0.018945,
-0.030133
],
[
-0.326859,
-0.095597,
-0.099141
],
[
0.103453,
0.002153,
-0.056633
],
[
-0.027558,
0.013742,
-0.036248
],
[
0.017434,
0.039349,
-0.008819
],
[
0.063752,
-0.060414,
0.096775
],
[
-0.032808,
0.069616,
-0.003112
],
[
0.058284,
-0.009568,
0.132544
],
[
-0.008042,
0.009312,
-0.074907
],
[
0.178247,
-0.077507,
0.225807
],
[
0.068086,
0.011659,
0.11315
],
[
-0.017232,
0.015711,
0.004012
],
[
-0.080199,
0.052458,
-0.091487
],
[
0.038469,
-0.017759,
-0.019855
],
[
-0.018154,
0.000667,
0.045975
],
[
0.188698,
-0.009789,
-0.048603
],
[
-0.179434,
0.027653,
0.135329
],
[
-0.259027,
-0.097426,
-0.124168
],
[
-0.003405,
-0.364686,
0.058126
],
[
0.013352,
0.251534,
-0.007902
],
[
-0.339227,
0.147254,
-0.220717
],
[
0.210791,
-0.001941,
0.109694
],
[
-0.188542,
-0.001915,
-0.115862
],
[
0.179077,
-0.005164,
0.040782
],
[
-0.16956,
0.008882,
-0.085978
],
[
-0.016398,
-0.038482,
0.593092
],
[
0.197756,
-0.215838,
0.048543
],
[
-0.013407,
-0.030806,
0.002474
],
[
-0.262586,
-0.164622,
0.126038
],
[
-0.160884,
0.089482,
0.025675
],
[
0.137939,
0.138548,
0.025036
],
[
-0.085156,
-0.097756,
-0.175409
],
[
0.086491,
-0.129864,
0.195548
],
[
0.077296,
0.24234,
-0.00131
],
[
-0.115555,
-0.239065,
-0.118254
],
[
0.001224,
0.186463,
-0.01938
],
[
0.109905,
-0.210876,
0.042811
],
[
-0.101531,
-0.029428,
-0.044733
],
[
-0.059576,
-0.017482,
0.079592
],
[
-0.11276,
-0.019033,
0.050123
],
[
0.137227,
-0.013242,
-0.101336
],
[
0.016585,
0.056396,
0.039945
],
[
0.070352,
-0.211971,
0.238326
],
[
0.04026,
0.299188,
0.02429
],
[
-0.033012,
-0.253244,
-0.114842
],
[
0.088932,
0.180667,
0.077216
],
[
-0.216766,
0.022868,
-0.009597
],
[
-0.097697,
-0.127196,
0.129953
],
[
0.044249,
-0.111987,
-0.136914
],
[
-0.005338,
0.344573,
-0.021967
],
[
0.033043,
-0.372397,
-0.042935
],
[
0.006794,
0.336228,
-0.024481
],
[
-0.013103,
-0.341312,
0.013968
],
[
-0.030407,
0.252552,
-0.061661
],
[
0.301328,
-0.240284,
0.009278
],
[
-0.037075,
-0.056481,
-0.071706
],
[
0.072843,
0.013197,
0.067302
],
[
-0.01434,
0.072057,
-0.115995
],
[
-0.051151,
-0.15525,
-0.163037
],
[
0.02526,
0.373354,
0.027411
],
[
0.038971,
-0.26079,
0.067591
],
[
-0.048018,
-0.028603,
0.079433
],
[
-0.001002,
0.0053,
-0.131534
],
[
-0.008193,
-0.004095,
0.122896
],
[
0.004008,
0.01527,
-0.183605
],
[
-0.03158,
-0.018784,
0.006742
],
[
0.012211,
0.013971,
-0.047658
],
[
0.009528,
0.157611,
-0.006159
],
[
-0.080851,
-0.020998,
-0.046459
],
[
0.070552,
-0.09435,
-0.191835
],
[
0.06002,
0.089929,
0.022334
],
[
-0.036151,
-0.020674,
-0.211502
],
[
-0.016865,
-0.018098,
0.25419
],
[
-0.135552,
0.085167,
0.142639
],
[
-0.181539,
-0.374898,
0.022846
],
[
-0.088302,
0.306935,
0.035843
],
[
0.204691,
-0.00688,
0.049868
]
] |
[] | null | null | null | null | null | null | 1.419398
| 0.196398
| null |
CO_1482091551950157300013746
|
1482091551950157300013746544617942538053055347128776095011777080990357691729860458713676518027365473061641175200488486897248670417294651893523891961193848
|
9816850722530290079516221276561437114460825238318652125099242261566139158288476104899290931612380962452156592467499134489716337257203312411459812231877755
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.1743,
2.88736,
7.07279
],
[
2.27603,
6.67396,
6.98967
],
[
2.2393,
9.93383,
7.00701
],
[
6.96726,
2.26783,
3.67321
],
[
6.9896,
5.26126,
3.66763
],
[
6.99967,
8.26387,
3.66459
],
[
6.97754,
11.25892,
3.66996
],
[
6.83395,
0.76874,
8.93436
],
[
6.8479,
3.75152,
8.95107
],
[
6.92125,
6.75831,
8.98023
],
[
6.88531,
9.77435,
8.97352
],
[
2.33698,
2.26196,
1.63358
],
[
2.36941,
5.26252,
1.63467
],
[
2.38411,
8.26347,
1.63548
],
[
2.35017,
11.26391,
1.63467
],
[
5.04727,
0.74218,
6.52061
],
[
5.14647,
3.82154,
6.54522
],
[
5.25761,
6.77614,
6.49868
],
[
5.19464,
9.72234,
6.54312
],
[
3.97554,
2.26425,
4.11131
],
[
3.98994,
5.25426,
4.15813
],
[
3.99958,
8.26985,
4.16214
],
[
3.97944,
11.26407,
4.13512
],
[
0.5838,
0.74873,
9.42626
],
[
0.54513,
3.78238,
9.45656
],
[
0.68885,
6.76332,
9.48233
],
[
0.58804,
9.76047,
9.47318
],
[
8.60574,
2.25536,
1.15249
],
[
8.63649,
5.25833,
1.1755
],
[
8.64784,
8.26058,
1.1786
],
[
8.61795,
11.27928,
1.15831
],
[
0.76756,
0.76042,
4.23066
],
[
0.76838,
3.76323,
4.22102
],
[
0.77792,
6.75268,
4.196
],
[
0.77006,
9.7893,
4.22142
],
[
8.44429,
2.25621,
6.40048
],
[
8.53181,
5.26204,
6.40797
],
[
8.54712,
8.25997,
6.41437
],
[
8.49485,
11.27055,
6.40652
],
[
5.38943,
0.76359,
1.11043
],
[
5.36688,
3.76769,
1.07685
],
[
5.40381,
6.76322,
1.13451
],
[
5.37217,
9.75989,
1.075
],
[
3.83896,
2.25039,
9.5455
],
[
3.88893,
5.26978,
9.52042
],
[
3.91429,
8.25813,
9.51865
],
[
3.84266,
11.28302,
9.5203
],
[
2.61299,
0.76504,
3.56235
],
[
2.60488,
3.76022,
3.56542
],
[
2.68635,
6.7635,
3.52439
],
[
2.61863,
9.76501,
3.55568
],
[
6.46573,
2.30461,
6.9616
],
[
6.52193,
5.23942,
7.02374
],
[
6.5418,
8.30344,
7.04263
],
[
6.48249,
11.20065,
6.97881
],
[
7.29403,
0.76527,
1.80242
],
[
7.23618,
3.7591,
1.73971
],
[
7.31438,
6.76161,
1.74408
],
[
7.24683,
9.76715,
1.71899
],
[
1.86354,
2.30144,
9.11708
],
[
2.03635,
5.30252,
8.97375
],
[
2.08219,
8.25325,
8.91399
],
[
1.91725,
11.1726,
9.04294
],
[
3.53898,
0.747,
0.26362
],
[
3.61894,
3.82425,
0.25305
],
[
3.59954,
6.77667,
0.14882
],
[
3.63687,
9.69934,
0.22883
],
[
5.68408,
2.30793,
10.42
],
[
5.66315,
5.22715,
10.37523
],
[
5.67182,
8.30002,
10.36487
],
[
5.68843,
11.21641,
10.40795
],
[
8.25044,
0.77365,
4.98445
],
[
8.25652,
3.74314,
5.00824
],
[
8.2051,
6.75657,
5.03407
],
[
8.25371,
9.77896,
5.01613
],
[
1.04953,
2.2314,
5.34998
],
[
1.12241,
5.16738,
5.50787
],
[
1.13933,
8.32907,
5.54199
],
[
1.09215,
11.28479,
5.42428
],
[
4.46448,
0.75586,
8.3016
],
[
4.4405,
3.80362,
8.32569
],
[
4.43456,
6.76992,
8.39877
],
[
4.45462,
9.71713,
8.33369
],
[
4.81414,
2.33964,
2.29979
],
[
4.83743,
5.20215,
2.278
],
[
4.845,
8.32893,
2.27358
],
[
4.82324,
11.18034,
2.29502
],
[
8.94646,
0.78653,
7.61228
],
[
9.06176,
3.72314,
7.65159
],
[
9.10629,
6.74988,
7.63017
],
[
9.12041,
9.79252,
7.66174
],
[
0.24308,
2.27024,
3.06606
],
[
0.21795,
5.16593,
3.01853
],
[
0.21314,
8.33604,
3.01515
],
[
0.23727,
11.27433,
3.05957
],
[
0.76552,
0.76543,
0.76873
],
[
0.78539,
3.75965,
0.72626
],
[
0.81048,
6.76168,
0.78996
],
[
0.80383,
9.76579,
0.73673
],
[
8.37771,
2.24883,
9.85554
],
[
8.46738,
5.20882,
9.84052
],
[
8.5023,
8.29635,
9.83652
],
[
8.40982,
11.30095,
9.85063
],
[
5.38764,
0.75364,
4.61446
],
[
5.42596,
3.78688,
4.63633
],
[
5.42937,
6.774,
4.53632
],
[
5.44368,
9.73867,
4.62072
],
[
4.04422,
2.27608,
6.0936
],
[
3.89686,
5.21651,
6.13834
],
[
3.87548,
8.32377,
6.14874
],
[
3.9658,
11.20167,
6.13502
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__01_1"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1056511359468215358237152
|
10565113594682153582371520401393983695819176952748286534367709481303993797640323562525795295084311660947093620510267126970752044519875608268283450128843309
| 2025-04-16T21:38:17
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -802.641604
|
[
[
-0.009904,
-0.013689,
-0.005399
],
[
-0.006924,
-0.002281,
-0.003931
],
[
-0.003561,
-0.001048,
0.002306
],
[
0.003163,
-0.00153,
0.003319
],
[
0.002638,
0.001393,
0.002467
],
[
-0.008077,
-0.001408,
-0.004584
],
[
0.003196,
0.001155,
0.003314
],
[
0.003554,
0.000126,
0.008933
],
[
0.004276,
-0.000417,
0.006521
],
[
0.007862,
0.004374,
-0.009009
],
[
-0.001315,
-0.003436,
-0.007933
],
[
0.002812,
-0.001675,
0.003729
],
[
-0.001388,
0.004451,
0.003567
],
[
-0.004089,
-0.001926,
-0.004353
],
[
-0.002196,
-0.000546,
-0.003022
],
[
0.003679,
-0.000144,
-0.002407
],
[
0.004258,
-0.001023,
-0.001803
],
[
-0.004675,
0.002041,
-0.00089
],
[
-0.002544,
0.001313,
-0.000104
],
[
-0.004138,
0.003763,
0.006157
],
[
0.000596,
0.002688,
-0.000842
],
[
-0.008477,
-0.001631,
-0.001424
],
[
0.000332,
0.001554,
0.001254
],
[
-0.007243,
0.00294,
0.007804
],
[
-0.0043,
-0.003848,
0.007006
],
[
0.009753,
0.004162,
-0.000228
],
[
0.003682,
0.002752,
-0.001683
],
[
-0.003859,
0.001246,
0.002248
],
[
0.000391,
0.007518,
0.002852
],
[
-0.004817,
-0.001509,
-0.008899
],
[
-0.002629,
-0.00846,
0.002981
],
[
-0.000612,
0.005287,
-0.005283
],
[
-0.000659,
-0.002929,
-0.00053
],
[
-0.004487,
-0.001471,
-0.006127
],
[
-0.004472,
0.003027,
-0.003426
],
[
-0.007768,
-0.002653,
-0.000362
],
[
-0.000332,
-0.008242,
-0.000302
],
[
-0.002343,
-0.001568,
-0.004327
],
[
-0.000285,
0.007169,
-0.002102
],
[
0.000268,
0.000634,
0.004035
],
[
0.002037,
-0.003242,
0.005323
],
[
-0.001567,
0.002012,
-0.004309
],
[
0.000137,
-0.002538,
-0.002174
],
[
0.011408,
-0.000103,
0.000968
],
[
0.010439,
0.002979,
0.00077
],
[
-0.000101,
-0.000268,
-0.003548
],
[
0.00922,
-0.005623,
0.00448
],
[
0.004847,
-0.000962,
-0.000559
],
[
-0.000449,
0.000565,
0.000884
],
[
-0.004463,
0.000886,
-0.003766
],
[
-0.001023,
0.002388,
-0.006184
],
[
0.010167,
0.003376,
0.007641
],
[
0.001326,
-0.004842,
-0.003275
],
[
-0.011768,
0.000441,
-0.004871
],
[
0.004526,
0.007791,
-0.005284
],
[
-0.001966,
-0.003259,
-0.000076
],
[
0.001735,
0.000777,
0.000532
],
[
-0.003444,
-0.001822,
0.001368
],
[
-0.003699,
0.003097,
0.001756
],
[
-0.024575,
-0.001589,
0.014706
],
[
0.012312,
-0.010805,
-0.008016
],
[
-0.001505,
-0.002244,
-0.003349
],
[
0.007038,
-0.000155,
0.001443
],
[
0.008201,
-0.006893,
-0.0027
],
[
0.004429,
0.001078,
0.004944
],
[
-0.002172,
-0.002603,
-0.0027
],
[
0.000566,
0.014338,
-0.017226
],
[
0.014692,
-0.002124,
0.034377
],
[
0.007614,
0.00295,
0.001963
],
[
-0.004645,
-0.002124,
-0.004882
],
[
0.003282,
-0.000454,
0.002214
],
[
0.003986,
-0.008188,
-0.007666
],
[
0.004017,
0.003584,
-0.012881
],
[
-0.005571,
0.003863,
-0.009918
],
[
-0.002791,
0.000804,
-0.005975
],
[
-0.001463,
0.002464,
0.005626
],
[
-0.003684,
-0.002715,
-0.006957
],
[
-0.00457,
0.002673,
-0.013004
],
[
-0.000016,
0.000474,
-0.002845
],
[
0.00174,
-0.003432,
0.016322
],
[
0.011624,
-0.002417,
0.007272
],
[
-0.000807,
-0.002918,
-0.001731
],
[
-0.006275,
0.008017,
0.01309
],
[
0.001012,
-0.000976,
0.007171
],
[
0.003337,
-0.011156,
0.001875
],
[
-0.002239,
-0.001456,
-0.002322
],
[
0.005908,
0.014612,
-0.002013
],
[
0.024318,
-0.017039,
0.025184
],
[
0.022542,
0.006818,
0.025439
],
[
-0.011581,
0.003288,
-0.014044
],
[
-0.00821,
0.003619,
-0.011799
],
[
0.000866,
0.000575,
-0.005321
],
[
-0.002075,
-0.006805,
-0.00166
],
[
-0.004338,
0.003066,
0.001648
],
[
-0.001967,
0.004099,
-0.004227
],
[
0.002173,
-0.00168,
-0.019769
],
[
0.001949,
-0.000902,
-0.020633
],
[
-0.001362,
-0.002227,
0.017675
],
[
-0.003313,
0.004265,
0.009524
],
[
-0.000195,
-0.000808,
0.002642
],
[
0.018,
-0.011859,
-0.007356
],
[
-0.015908,
0.007492,
-0.000144
],
[
0.012023,
0.013461,
-0.004743
],
[
0.001834,
0.00319,
0.006698
],
[
0.001704,
-0.00201,
0.007508
],
[
-0.009164,
-0.005358,
-0.001763
],
[
-0.010342,
0.006684,
-0.007884
],
[
-0.009466,
0.002225,
0.014248
],
[
0.000249,
-0.006493,
0.001978
],
[
-0.010088,
-0.001625,
-0.001659
],
[
-0.003819,
0.007608,
0.00244
]
] |
[] | null | null | null | null | null | null | 0.038935
| 0.009718
| null |
CO_4456252525306553828794415
|
445625252530655382879441562245539313598640057389296961745083720337079150086585964237857743194276999651196329116290923673006707687239523952189939669085726
|
6822259346495410927900555350670661949561030101818972006881120367547007016594503279354010663732444705048322808248492208381374826019430141426986497696664308
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.11358,
2.26137,
7.16416
],
[
2.26992,
6.5708,
6.99352
],
[
2.27049,
9.95943,
6.99458
],
[
6.9646,
2.2683,
3.67819
],
[
6.98481,
5.26787,
3.6794
],
[
6.98209,
8.26896,
3.64876
],
[
6.9838,
11.26783,
3.68071
],
[
6.8421,
0.78345,
8.9554
],
[
6.84369,
3.75327,
8.95572
],
[
6.90487,
6.75928,
8.95112
],
[
6.89989,
9.77677,
8.95158
],
[
2.32944,
2.26769,
1.59647
],
[
2.36819,
5.27646,
1.642
],
[
2.39224,
8.26778,
1.6383
],
[
2.36871,
11.25817,
1.64179
],
[
5.13199,
0.7454,
6.55531
],
[
5.13221,
3.7932,
6.55481
],
[
5.2388,
6.75258,
6.49593
],
[
5.23846,
9.78693,
6.49598
],
[
3.95971,
2.27779,
4.1122
],
[
3.977,
5.27685,
4.16582
],
[
3.95602,
8.27421,
4.18561
],
[
3.97535,
11.27494,
4.16703
],
[
0.57982,
0.71128,
9.47229
],
[
0.58328,
3.82271,
9.47132
],
[
0.65797,
6.79295,
9.47859
],
[
0.64543,
9.74891,
9.47676
],
[
8.61755,
2.27209,
1.15331
],
[
8.63966,
5.28203,
1.17123
],
[
8.66761,
8.26665,
1.17685
],
[
8.63715,
11.25875,
1.17326
],
[
0.76582,
0.7573,
4.18215
],
[
0.76531,
3.78404,
4.18225
],
[
0.75262,
6.77142,
4.21624
],
[
0.75347,
9.77097,
4.21715
],
[
8.42993,
2.26745,
6.38796
],
[
8.55427,
5.21824,
6.40681
],
[
8.5398,
8.2668,
6.4104
],
[
8.55394,
11.31456,
6.40522
],
[
5.40396,
0.74091,
1.13111
],
[
5.40335,
3.79832,
1.12974
],
[
5.40486,
6.77932,
1.09083
],
[
5.40719,
9.76254,
1.09123
],
[
3.8532,
2.27035,
9.63145
],
[
3.86676,
5.25849,
9.52566
],
[
3.86804,
8.2689,
9.51756
],
[
3.86369,
11.27725,
9.52646
],
[
2.59239,
0.77499,
3.54137
],
[
2.59235,
3.76426,
3.54077
],
[
2.60184,
6.76392,
3.58844
],
[
2.60145,
9.77602,
3.58847
],
[
6.44974,
2.26745,
6.98433
],
[
6.52627,
5.16798,
7.01328
],
[
6.58196,
8.26829,
7.08029
],
[
6.52709,
11.36583,
7.01524
],
[
7.31327,
0.7597,
1.79483
],
[
7.31272,
3.77878,
1.79378
],
[
7.32533,
6.77199,
1.75578
],
[
7.32534,
9.76639,
1.75779
],
[
1.91159,
2.26551,
9.35745
],
[
2.01509,
5.27372,
9.03293
],
[
2.05037,
8.26355,
8.90167
],
[
2.00829,
11.25218,
9.03937
],
[
3.56875,
0.68512,
0.22307
],
[
3.56929,
3.85229,
0.22206
],
[
3.57109,
6.76451,
0.11472
],
[
3.57191,
9.76914,
0.1167
],
[
5.65503,
2.26886,
10.39454
],
[
5.65665,
5.26502,
10.29667
],
[
5.65404,
8.26785,
10.26522
],
[
5.65475,
11.27066,
10.29732
],
[
8.24694,
0.78477,
4.98577
],
[
8.24676,
3.75219,
4.98442
],
[
8.24904,
6.7687,
4.97479
],
[
8.24922,
9.77123,
4.97961
],
[
1.05204,
2.2701,
5.27852
],
[
1.08274,
5.27432,
5.39407
],
[
1.10102,
8.27119,
5.44924
],
[
1.08379,
11.26525,
5.39763
],
[
4.40118,
0.75439,
8.33582
],
[
4.40339,
3.78398,
8.33572
],
[
4.37016,
6.73611,
8.38448
],
[
4.36939,
9.79826,
8.38314
],
[
4.78979,
2.26884,
2.33456
],
[
4.79643,
5.2357,
2.33102
],
[
4.76118,
8.27011,
2.28725
],
[
4.79612,
11.29972,
2.33189
],
[
9.18205,
0.87882,
7.63092
],
[
9.18184,
3.6534,
7.62951
],
[
9.13719,
6.71434,
7.60922
],
[
9.14462,
9.82209,
7.61769
],
[
0.24525,
2.26878,
3.02753
],
[
0.24974,
5.28383,
3.06281
],
[
0.26065,
8.27267,
3.07234
],
[
0.24932,
11.25329,
3.06166
],
[
0.76471,
0.7442,
0.76505
],
[
0.76555,
3.79159,
0.76614
],
[
0.81104,
6.77693,
0.78915
],
[
0.81137,
9.76073,
0.77553
],
[
8.37659,
2.26761,
9.87572
],
[
8.4578,
5.22737,
9.82624
],
[
8.48184,
8.2754,
9.83269
],
[
8.4519,
11.30957,
9.82771
],
[
5.4238,
0.75654,
4.6453
],
[
5.42376,
3.78036,
4.64457
],
[
5.41816,
6.77188,
4.54658
],
[
5.41758,
9.76605,
4.54863
],
[
4.03712,
2.26869,
6.09828
],
[
3.87454,
5.14511,
6.11134
],
[
3.80638,
8.26751,
6.15316
],
[
3.87334,
11.39134,
6.11468
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__02_17"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_4654960344899150513173839
|
4654960344899150513173839847622544946417933142261459998797250687990197065992256144313495033977601993023415764747259421977696262941887673364897657190826297
| 2025-04-16T21:29:37
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.321604
|
[
[
0.00298,
0.042722,
0.013553
],
[
-0.190694,
0.695515,
-0.042063
],
[
0.009545,
0.001471,
0.009406
],
[
-0.053455,
-0.000264,
-0.009117
],
[
-0.007096,
0.012754,
0.016041
],
[
0.003282,
-0.007002,
-0.012777
],
[
-0.000837,
-0.013878,
-0.004339
],
[
0.02845,
-0.00048,
-0.013503
],
[
-0.008493,
0.00013,
0.003731
],
[
0.016628,
0.003755,
-0.003853
],
[
0.019435,
0.003353,
-0.004176
],
[
-0.020358,
-0.022605,
0.031032
],
[
0.005166,
0.029227,
-0.014033
],
[
0.004526,
-0.014184,
-0.010629
],
[
-0.002076,
-0.012382,
0.011963
],
[
0.002025,
-0.005863,
0.001122
],
[
-0.001786,
0.002794,
0.002375
],
[
-0.003232,
0.010615,
-0.015215
],
[
0.014179,
-0.028097,
0.004784
],
[
0.014221,
-0.010736,
-0.002725
],
[
0.040333,
0.050793,
-0.003788
],
[
0.003797,
-0.00736,
-0.00588
],
[
-0.039685,
-0.04242,
0.040508
],
[
0.013479,
0.009306,
-0.009097
],
[
0.018918,
-0.0019,
0.002736
],
[
-0.011492,
-0.008689,
-0.006374
],
[
-0.00956,
-0.049825,
-0.032132
],
[
0.0108,
0.013067,
-0.001563
],
[
-0.022104,
-0.035248,
-0.011856
],
[
-0.002659,
-0.01459,
-0.001535
],
[
0.02476,
-0.004852,
0.008141
],
[
0.003876,
-0.018955,
0.015512
],
[
-0.000177,
-0.011891,
-0.018377
],
[
0.012111,
0.001616,
-0.006044
],
[
-0.001512,
-0.033292,
0.015192
],
[
-0.004833,
0.000217,
-0.009066
],
[
0.019715,
-0.009505,
-0.020989
],
[
0.006981,
-0.001534,
0.001883
],
[
0.000725,
-0.018005,
-0.009113
],
[
0.004651,
-0.016108,
0.004164
],
[
0.002191,
-0.008477,
0.001264
],
[
0.014067,
0.029129,
0.059268
],
[
0.007123,
-0.004661,
0.00149
],
[
0.008949,
-0.009179,
0.001271
],
[
0.00148,
-0.010678,
0.000778
],
[
0.002228,
-0.007499,
-0.004706
],
[
0.000012,
0.001672,
0.019772
],
[
0.006215,
-0.010558,
-0.005892
],
[
0.04722,
-0.011023,
-0.00034
],
[
0.005537,
0.004232,
-0.004392
],
[
-0.00706,
-0.0204,
0.048687
],
[
-0.003462,
0.017484,
-0.015527
],
[
-0.009467,
-0.031831,
0.003064
],
[
0.001128,
-0.007011,
-0.003027
],
[
0.011492,
-0.015028,
-0.003399
],
[
0.005086,
0.002308,
-0.000665
],
[
0.010722,
-0.002363,
0.025176
],
[
-0.004426,
-0.021185,
-0.007153
],
[
-0.005715,
-0.002437,
-0.000407
],
[
0.007692,
-0.022727,
0.007617
],
[
-0.007156,
0.018308,
0.021973
],
[
-0.007386,
-0.006173,
-0.001663
],
[
0.036733,
-0.02136,
0.006871
],
[
0.017739,
0.024354,
0.015328
],
[
0.024455,
-0.017716,
0.002567
],
[
0.009287,
-0.005009,
-0.000429
],
[
0.018418,
-0.005516,
0.026485
],
[
0.004506,
0.002315,
-0.002271
],
[
0.012202,
-0.004227,
0.018013
],
[
-0.0117,
0.008017,
0.003914
],
[
0.027753,
-0.015025,
-0.011329
],
[
0.008562,
-0.002858,
0.000377
],
[
0.014665,
-0.014667,
-0.011553
],
[
0.010578,
-0.009541,
-0.012601
],
[
-0.036552,
-0.017777,
0.048557
],
[
-0.004975,
-0.007197,
-0.003558
],
[
0.003352,
0.008901,
0.015219
],
[
-0.005002,
-0.004969,
0.001311
],
[
0.012441,
0.001563,
-0.006903
],
[
0.011601,
-0.003432,
-0.015783
],
[
-0.012342,
0.028583,
0.049601
],
[
0.004268,
-0.016345,
-0.00372
],
[
0.014682,
-0.010552,
-0.007064
],
[
-0.000033,
-0.017723,
-0.006014
],
[
-0.009257,
0.014056,
0.042598
],
[
-0.016473,
0.004029,
-0.030627
],
[
0.008827,
-0.024256,
0.013336
],
[
-0.00483,
0.000556,
-0.002403
],
[
0.011451,
-0.004798,
0.015573
],
[
-0.008295,
0.015584,
0.001574
],
[
0.004386,
-0.025677,
-0.008446
],
[
0.031495,
-0.008842,
-0.015884
],
[
-0.0284,
0.049231,
0.006633
],
[
0.001589,
-0.015533,
0.013917
],
[
-0.014813,
-0.017255,
-0.013925
],
[
0.004005,
-0.002129,
-0.012119
],
[
0.017566,
-0.040227,
0.005709
],
[
-0.008071,
0.000175,
0.004334
],
[
0.005323,
0.00224,
-0.015635
],
[
-0.003024,
-0.018688,
-0.00443
],
[
-0.019537,
-0.008952,
0.003985
],
[
-0.014585,
-0.011397,
0.023578
],
[
-0.002275,
-0.102249,
-0.038714
],
[
-0.00804,
-0.014035,
-0.004421
],
[
0.020645,
-0.000119,
-0.01675
],
[
-0.019494,
-0.018288,
-0.015298
],
[
0.021828,
0.020833,
0.002072
],
[
-0.009871,
0.022658,
-0.002804
],
[
-0.101154,
-0.034885,
-0.042664
],
[
0.022942,
0.019823,
-0.013236
],
[
0.013278,
-0.008831,
0.003968
],
[
0.029072,
0.004088,
-0.024086
],
[
-0.020396,
-0.00607,
-0.004312
],
[
-0.002158,
-0.010076,
0.010739
],
[
-0.012474,
-0.014093,
-0.037359
],
[
-0.01057,
-0.012763,
-0.003683
],
[
0.007999,
-0.009729,
-0.011581
],
[
0.000605,
-0.004228,
0.00762
],
[
-0.034932,
-0.009547,
-0.001363
]
] |
[] | null | null | null | null | null | null | 0.722409
| 0.031681
| null |
CO_7944789547184714785569935
|
7944789547184714785569935150245111969907357270398110043679221137021804391705609362429484157972811079603959659614144790756766481451280527347571070511290169
|
3645112867199265916248599437235914473451409492875385598231411347510456410531298595860736034535501587140902068933133387166063963946176630097376146789291035
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.49339,
-0.04592,
8.4272
],
[
1.9703,
8.22482,
8.59476
],
[
8.72426,
3.01698,
8.43497
],
[
8.84767,
9.10126,
8.4346
],
[
5.19318,
6.04424,
2.80638
],
[
5.17594,
0.03164,
2.80297
],
[
-0.01269,
3.02637,
2.82237
],
[
-0.01679,
9.07363,
2.82005
],
[
6.94588,
3.03614,
2.75882
],
[
6.96216,
9.0924,
2.80402
],
[
1.75103,
0.01921,
2.72047
],
[
1.71544,
6.05454,
2.74237
],
[
1.85115,
3.16355,
8.4921
],
[
6.99736,
0.01142,
8.50825
],
[
6.82071,
6.11414,
8.49846
],
[
8.70782,
0.0445,
2.55066
],
[
8.68801,
6.05961,
2.54607
],
[
3.46977,
3.04036,
2.54815
],
[
3.48332,
9.08012,
2.58678
],
[
0.08152,
-0.011,
8.70715
],
[
-0.09454,
5.94313,
8.70311
],
[
5.21214,
3.07388,
8.72469
],
[
5.31947,
9.087,
8.73032
],
[
-0.07078,
5.03134,
0.00393
],
[
0.00564,
11.11385,
0.01144
],
[
5.20873,
2.02611,
-0.00586
],
[
5.32932,
8.05044,
0.07422
],
[
1.73606,
5.06717,
11.22577
],
[
1.7368,
10.97015,
11.19569
],
[
6.94462,
2.02625,
11.24042
],
[
7.01129,
8.07692,
11.26575
],
[
6.93593,
5.04843,
0.00736
],
[
6.98424,
11.08829,
0.04459
],
[
1.79848,
2.00615,
-0.02366
],
[
1.76365,
8.01155,
0.0285
],
[
1.73224,
2.98272,
5.49998
],
[
1.7171,
9.08076,
5.52152
],
[
6.98004,
5.99837,
5.48871
],
[
6.94541,
12.09645,
5.52085
],
[
6.98031,
3.03047,
5.73787
],
[
7.01448,
9.00572,
5.79888
],
[
1.80985,
5.9712,
5.71787
],
[
1.78369,
0.02349,
5.71149
],
[
-0.87178,
1.53705,
5.62898
],
[
-0.81561,
7.56562,
5.6036
],
[
4.36375,
4.57942,
5.68479
],
[
4.3718,
10.59165,
5.61426
],
[
-0.84758,
4.50311,
5.63044
],
[
-0.89675,
10.55612,
5.6459
],
[
4.34626,
1.49402,
5.59378
],
[
4.41159,
7.5094,
5.64029
],
[
3.51481,
3.03322,
4.45523
],
[
3.49582,
9.19204,
4.49732
],
[
8.73083,
6.0478,
4.46076
],
[
8.71289,
12.0665,
4.47075
],
[
5.21812,
2.99631,
6.80181
],
[
5.25128,
9.01789,
6.82549
],
[
0.04013,
6.05577,
6.79226
],
[
0.02171,
12.05634,
6.79
],
[
3.4461,
0.11261,
4.42487
],
[
3.48442,
6.08507,
4.46879
],
[
8.69925,
3.05752,
4.50124
],
[
8.67434,
9.12338,
4.51078
],
[
5.21089,
-0.04023,
6.69872
],
[
5.30773,
6.06452,
6.66833
],
[
0.01459,
3.05289,
6.76098
],
[
0.13049,
9.07552,
6.71696
],
[
0.823,
1.46245,
4.4717
],
[
0.80398,
7.54234,
4.43476
],
[
6.06455,
4.49534,
4.47391
],
[
5.94752,
10.56617,
4.53854
],
[
7.8686,
1.47276,
6.77013
],
[
7.93476,
7.54592,
6.78653
],
[
2.62054,
4.46152,
6.67263
],
[
2.82163,
10.60391,
6.65533
],
[
6.12265,
1.51541,
4.47311
],
[
6.12296,
7.57281,
4.49208
],
[
0.89906,
4.53244,
4.46684
],
[
0.94345,
10.48938,
4.52623
],
[
2.6,
1.51758,
6.76918
],
[
2.57509,
7.69444,
6.48952
],
[
7.8276,
4.54115,
6.76916
],
[
7.83673,
10.57101,
6.79185
],
[
10.43437,
3.06256,
-0.00924
],
[
0.02467,
9.11732,
0.04374
],
[
5.21726,
0.03783,
0.01119
],
[
5.19298,
6.08537,
0.16756
],
[
8.73462,
1.82063,
1.87131
],
[
8.74627,
7.84542,
1.89596
],
[
3.48096,
4.80513,
1.86767
],
[
3.50312,
10.82451,
1.83713
],
[
0.04466,
1.79544,
9.35384
],
[
-0.08514,
7.72516,
9.41614
],
[
5.17797,
4.80618,
9.4317
],
[
5.2271,
10.86489,
9.41326
],
[
1.92031,
2.17917,
1.85319
],
[
1.9395,
8.23106,
1.88808
],
[
7.13803,
5.19314,
1.89231
],
[
7.12712,
11.27341,
1.91983
],
[
6.77997,
2.17842,
9.37516
],
[
6.91405,
8.29351,
9.40508
],
[
1.53835,
5.31618,
9.39561
],
[
1.59058,
11.13251,
9.35207
],
[
4.98179,
2.12032,
1.85864
],
[
5.0157,
8.18343,
1.9287
],
[
-0.25199,
5.10362,
1.87177
],
[
-0.22063,
11.18322,
1.88598
],
[
3.7313,
2.068,
9.37277
],
[
3.97416,
8.05352,
9.50433
],
[
8.81222,
5.11001,
9.38774
],
[
8.95508,
11.21045,
9.39554
],
[
1.76251,
0.03254,
0.20766
],
[
1.68546,
6.05985,
0.2711
],
[
6.94379,
3.05941,
0.24097
],
[
6.99907,
9.13373,
0.31406
],
[
6.94805,
6.11586,
11.04276
],
[
6.99931,
0.0525,
11.04101
],
[
1.77476,
3.09503,
10.98205
],
[
1.80637,
9.00244,
10.984
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__01_12"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_4674540493972696786280255
|
4674540493972696786280255020713718938639070590085818852931340409399827250293519299585466238735557429132830252697354872772224772777661038687177061998287999
| 2025-04-16T15:44:05
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -148.42451
|
[
[
-0.023109,
0.001637,
0
],
[
0.023109,
-0.001637,
0
],
[
-0.023109,
-0.001637,
0
],
[
0.023109,
0.001637,
0
],
[
-0.038934,
0.009653,
0
],
[
0.038934,
-0.009653,
0
],
[
-0.038934,
-0.009653,
0
],
[
0.038934,
0.009653,
0
],
[
0.02501,
0.052721,
0
],
[
-0.02501,
-0.052721,
0
],
[
0.02501,
-0.052721,
0
],
[
-0.02501,
0.052721,
0
],
[
0.01882,
-0.006087,
0
],
[
-0.01882,
0.006087,
0
],
[
0.01882,
0.006087,
0
],
[
-0.01882,
-0.006087,
0
],
[
0.0012,
-0.007275,
0
],
[
-0.0012,
0.007275,
0
],
[
0.0012,
0.007275,
0
],
[
-0.0012,
-0.007275,
0
],
[
-0.022229,
0.045688,
0
],
[
0.022229,
-0.045688,
0
],
[
-0.022229,
-0.045688,
0
],
[
0.022229,
0.045688,
0
]
] |
[] | null | null | null | null | null | null | 0.058352
| 0.033266
| null |
CO_9973879129409516614662464
|
9973879129409516614662464567155809968063280169365738963395436552150822378925381571753418214453622475009179326980228366734516608207582382463366495346910464
|
3318341816845223487795533685973143904222116516173373148862270246943341802421226293868339190682784564523333477866012315269526400298288222755773724123469037
|
[
[
10.734784469,
0,
0
],
[
0,
8.795170584,
0
],
[
0,
0,
2.954852874
]
] |
[
[
1.2604,
0.47482,
0.73871
],
[
9.47438,
8.32035,
2.21614
],
[
6.62779,
3.92277,
2.21614
],
[
4.10699,
4.87241,
0.73871
],
[
6.47886,
0.74678,
0.73871
],
[
4.25592,
8.04839,
2.21614
],
[
1.11147,
3.65081,
2.21614
],
[
9.62331,
5.14436,
0.73871
],
[
6.91319,
2.67985,
0.73871
],
[
3.8216,
6.11532,
2.21614
],
[
1.54579,
1.71774,
2.21614
],
[
9.18899,
7.07743,
0.73871
],
[
10.60594,
3.36273,
0.73871
],
[
0.12884,
5.43244,
2.21614
],
[
5.23855,
1.03485,
2.21614
],
[
5.49623,
7.76032,
0.73871
],
[
2.28074,
4.13285,
0.73871
],
[
8.45405,
4.66232,
2.21614
],
[
7.64813,
0.26474,
2.21614
],
[
3.08665,
8.53043,
0.73871
],
[
9.94679,
0.69211,
0.73871
],
[
0.78799,
8.10306,
2.21614
],
[
4.5794,
3.70548,
2.21614
],
[
6.15538,
5.08969,
0.73871
]
] |
[
true,
true,
true
] |
Fe8O16
|
FeO2
|
A2B
|
[
"Fe",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__x0_12"
] | null |
data/MD/2412/MD_2288950070278960541302412.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "8*3 16*1", "PREC accurate": "", "IBRION": "2", "NSW": "100", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "LORBIT": "11", "NEDOS": "602", "LMAXMIX": "4", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "LDAUU": "6 0", "LDAUJ": "1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 4 4 8 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002"]}, "hash": "2288950070278960541302412386505896190048610658916819823095720488158871376429863087965030506605568641408284098126346905424486227555361144748072962044472112", "id": "MD_2288950070278960541302412"}
|
PO_4700381574854484123146035
|
4700381574854484123146035019003180037513320890779917529829059713387610156963790624290395788295339477598506880177638548402976269290226449941138300068298741
| 2025-04-16T21:28:46
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.175872
|
[
[
0.07685,
-0.873476,
-0.096195
],
[
-0.040592,
-0.014075,
0.017857
],
[
0.014303,
-0.126603,
-0.021224
],
[
0.004033,
0.0054,
0.00168
],
[
-0.008041,
0.017584,
-0.003671
],
[
0.001663,
0.003472,
0.006334
],
[
0.009351,
0.012985,
-0.009073
],
[
0.02386,
0.012955,
0.005057
],
[
-0.008077,
0.01701,
-0.017125
],
[
-0.02756,
0.000417,
0.006113
],
[
0.029203,
-0.001611,
0.01831
],
[
0.00797,
0.012064,
0.025318
],
[
-0.017491,
0.003017,
-0.007367
],
[
-0.010477,
0.005331,
-0.003712
],
[
0.001201,
0.016605,
0.002044
],
[
0.052913,
0.002079,
-0.000008
],
[
-0.118824,
-0.003743,
-0.044072
],
[
-0.029694,
0.056319,
0.039624
],
[
0.025287,
0.007713,
-0.012289
],
[
0.009787,
-0.002806,
0.01414
],
[
0.00101,
0.012901,
-0.032579
],
[
0.016429,
-0.002858,
-0.02066
],
[
0.013002,
0.020931,
-0.003187
],
[
-0.027491,
0.037731,
0.006578
],
[
0.028417,
-0.02953,
-0.04694
],
[
-0.085989,
-0.005669,
-0.002812
],
[
0.062764,
0.014988,
0.006728
],
[
-0.00139,
0.017362,
-0.000976
],
[
-0.021522,
-0.012582,
-0.015256
],
[
-0.024162,
0.009081,
0.003184
],
[
0.000955,
0.014337,
0.000144
],
[
0.001703,
0.03457,
0.030856
],
[
0.007884,
-0.00069,
0.038134
],
[
0.007316,
-0.016836,
0.000534
],
[
0.004813,
0.002101,
-0.029052
],
[
0.034837,
0.01525,
0.010953
],
[
-0.055146,
0.033352,
-0.000309
],
[
-0.003357,
0.011045,
-0.003962
],
[
-0.008634,
-0.02307,
0.008352
],
[
-0.021287,
0.030251,
-0.039525
],
[
-0.004628,
-0.004941,
0.003276
],
[
-0.020752,
0.007783,
-0.020632
],
[
-0.005313,
0.013349,
0.047389
],
[
-0.012423,
0.02752,
-0.068553
],
[
-0.02315,
-0.001274,
0.001707
],
[
0.031302,
0.012485,
-0.00077
],
[
0.035689,
-0.001288,
-0.001774
],
[
0.003648,
0.00688,
0.015303
],
[
0.021012,
0.012325,
0.013888
],
[
-0.004865,
0.011035,
-0.016199
],
[
0.067169,
0.004434,
-0.056861
],
[
0.030826,
-0.079177,
-0.007282
],
[
-0.013161,
0.171541,
-0.026029
],
[
-0.040416,
-0.023052,
-0.031373
],
[
0.005222,
-0.019459,
0.016919
],
[
-0.060585,
0.015294,
-0.057119
],
[
-0.004289,
0.002844,
0.030576
],
[
-0.067973,
0.001372,
-0.03543
],
[
-0.002939,
0.00929,
0.00468
],
[
-0.014354,
-0.044549,
-0.189437
],
[
-0.101948,
0.083997,
0.036521
],
[
0.025068,
0.03612,
0.003096
],
[
0.049668,
0.015369,
-0.091329
],
[
0.04441,
0.010184,
0.015833
],
[
-0.02589,
-0.045174,
0.040696
],
[
0.046075,
0.067279,
0.083709
],
[
0.0112,
0.015006,
0.006196
],
[
0.018761,
-0.032109,
0.021157
],
[
0.02409,
0.056443,
0.086671
],
[
0.008175,
-0.021403,
0.064557
],
[
0.00794,
0.041002,
0.046345
],
[
0.01698,
0.023616,
0.021037
],
[
0.010112,
0.010233,
-0.004977
],
[
0.010719,
-0.009964,
0.030336
],
[
-0.047004,
0.006245,
0.03501
],
[
0.03463,
0.008575,
0.08506
],
[
0.005735,
-0.002532,
0.002643
],
[
0.023107,
-0.070142,
0.061559
],
[
0.037422,
0.087762,
0.100045
],
[
0.033097,
-0.013633,
0.003715
],
[
0.053788,
0.001591,
-0.020497
],
[
0.049429,
0.072181,
-0.040797
],
[
0.045057,
-0.003517,
0.010964
],
[
0.016897,
-0.075037,
-0.018484
],
[
0.01115,
0.115691,
-0.017206
],
[
0.051822,
-0.058966,
-0.014142
],
[
0.032779,
0.055036,
-0.039528
],
[
-0.045844,
-0.023922,
0.013948
],
[
-0.196705,
0.082711,
-0.028966
],
[
-0.010247,
0.012004,
0.039674
],
[
-0.03087,
-0.031049,
0.000923
],
[
0.002279,
0.000231,
0.032118
],
[
-0.001793,
0.003991,
0.00404
],
[
-0.038828,
-0.083325,
-0.044624
],
[
-0.032054,
0.102703,
-0.02821
],
[
0.025832,
0.028292,
-0.021482
],
[
-0.004805,
-0.008104,
0.016628
],
[
-0.010527,
-0.001089,
-0.058887
],
[
-0.002385,
0.010439,
0.02242
],
[
0.007465,
0.02472,
-0.009736
],
[
-0.053951,
0.007965,
0.015719
],
[
0.006838,
-0.040808,
-0.003822
],
[
0.022259,
0.00674,
0.002441
],
[
0.020124,
-0.000278,
0.005187
],
[
-0.044485,
-0.000518,
-0.028716
],
[
0.021211,
0.031573,
0.067497
],
[
-0.010184,
0.015539,
-0.02651
],
[
-0.054016,
-0.078095,
0.027022
],
[
0.059993,
0.184081,
0.015284
],
[
0.041664,
-0.051247,
-0.004045
],
[
-0.010079,
-0.002122,
0.029685
]
] |
[] | null | null | null | null | null | null | 0.882111
| 0.061958
| null |
CO_7306033972484804325147487
|
7306033972484804325147487392130013228928019718728912036842611292791134275958315388431976596756127986834128656893295856326351001412695707105958537153565844
|
1594422971212960643010935499334625839713560136442894522322530250339196208191896244085038500205439176370291703428811843064545395040022452256086623321902139
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.1721,
1.66108,
7.12204
],
[
2.25339,
6.58355,
6.99519
],
[
2.273,
9.94922,
7.00789
],
[
6.9643,
2.26317,
3.65998
],
[
6.99176,
5.28227,
3.68802
],
[
6.98354,
8.26578,
3.66116
],
[
6.97278,
11.27977,
3.6867
],
[
6.844,
0.78129,
8.94658
],
[
6.8461,
3.74361,
8.97374
],
[
6.87339,
6.73746,
8.94376
],
[
6.90632,
9.76329,
8.96246
],
[
2.31863,
2.26638,
1.59852
],
[
2.3573,
5.27968,
1.64204
],
[
2.38968,
8.26447,
1.63601
],
[
2.35323,
11.25864,
1.64452
],
[
5.13704,
0.77394,
6.54973
],
[
5.15636,
3.79065,
6.54032
],
[
5.1842,
6.78894,
6.54624
],
[
5.25233,
9.77786,
6.48503
],
[
3.98954,
2.30068,
4.08687
],
[
3.99514,
5.24765,
4.15807
],
[
3.97953,
8.24559,
4.16818
],
[
3.96533,
11.30825,
4.1666
],
[
0.55275,
0.72923,
9.48522
],
[
0.60442,
3.82095,
9.45284
],
[
0.57039,
6.79317,
9.45832
],
[
0.68403,
9.73117,
9.49353
],
[
8.60574,
2.27471,
1.15097
],
[
8.60827,
5.27451,
1.14738
],
[
8.64913,
8.26742,
1.17931
],
[
8.61441,
11.26789,
1.1768
],
[
0.76806,
0.79523,
4.19736
],
[
0.77011,
3.7915,
4.18903
],
[
0.76452,
6.75828,
4.21663
],
[
0.76573,
9.77089,
4.19353
],
[
8.46952,
2.2907,
6.37255
],
[
8.56198,
5.22284,
6.40565
],
[
8.54424,
8.2695,
6.39967
],
[
8.55853,
11.29741,
6.40272
],
[
5.36706,
0.74262,
1.0863
],
[
5.40532,
3.82108,
1.15561
],
[
5.37083,
6.77685,
1.05506
],
[
5.40633,
9.76782,
1.13899
],
[
3.88038,
2.29579,
9.61516
],
[
3.84,
5.2334,
9.50099
],
[
3.90133,
8.28324,
9.50798
],
[
3.87728,
11.28709,
9.53162
],
[
2.59412,
0.7757,
3.53957
],
[
2.61963,
3.7814,
3.52278
],
[
2.6075,
6.76962,
3.58452
],
[
2.69532,
9.77011,
3.52741
],
[
6.42146,
2.28534,
6.94668
],
[
6.45978,
5.25033,
6.9542
],
[
6.53013,
8.20044,
7.03688
],
[
6.49619,
11.36788,
7.02087
],
[
7.21849,
0.75927,
1.73436
],
[
7.31524,
3.77588,
1.81996
],
[
7.23588,
6.76615,
1.70417
],
[
7.31972,
9.76396,
1.76215
],
[
1.91969,
2.24871,
9.28028
],
[
1.89074,
5.38433,
9.05629
],
[
2.07246,
8.30718,
8.90258
],
[
2.02061,
11.30516,
9.0031
],
[
3.62779,
0.67514,
0.27801
],
[
3.55456,
3.79946,
0.28779
],
[
3.6382,
6.84135,
0.2222
],
[
3.58521,
9.76808,
0.12266
],
[
5.68569,
2.20154,
10.44039
],
[
5.7055,
5.33024,
10.4015
],
[
5.66327,
8.22333,
10.33609
],
[
5.64478,
11.31865,
10.34859
],
[
8.25026,
0.83479,
5.02427
],
[
8.25988,
3.72968,
4.982
],
[
8.25979,
6.76429,
4.99634
],
[
8.1814,
9.78623,
5.02699
],
[
1.10851,
2.31025,
5.29573
],
[
1.10032,
5.27074,
5.40125
],
[
1.1371,
8.19216,
5.53447
],
[
1.12074,
11.40374,
5.51058
],
[
4.3865,
0.77218,
8.33628
],
[
4.50684,
3.74333,
8.32952
],
[
4.43782,
6.81021,
8.32454
],
[
4.39363,
9.80093,
8.39014
],
[
4.82243,
2.16448,
2.29129
],
[
4.82237,
5.38945,
2.30578
],
[
4.83045,
8.17627,
2.26305
],
[
4.84206,
11.35024,
2.28723
],
[
9.10462,
0.90139,
7.61219
],
[
9.04996,
3.62854,
7.58761
],
[
9.13495,
6.71761,
7.65221
],
[
9.09649,
9.81001,
7.60875
],
[
0.23937,
2.26742,
3.03574
],
[
0.2379,
5.30272,
3.05522
],
[
0.22214,
8.15661,
3.01025
],
[
0.20184,
11.3653,
3.0244
],
[
0.7555,
0.75115,
0.76602
],
[
0.7527,
3.78962,
0.79726
],
[
0.80868,
6.76532,
0.69931
],
[
0.79869,
9.7523,
0.80907
],
[
8.37636,
2.26382,
9.87173
],
[
8.40416,
5.21001,
9.8203
],
[
8.4861,
8.20287,
9.81897
],
[
8.44475,
11.29208,
9.82957
],
[
5.42472,
0.76302,
4.64292
],
[
5.42556,
3.78835,
4.58668
],
[
5.43962,
6.78913,
4.64403
],
[
5.39305,
9.76884,
4.52307
],
[
4.03126,
2.30924,
6.0888
],
[
3.99668,
5.28525,
6.15575
],
[
3.86279,
8.1776,
6.15453
],
[
3.8553,
11.42561,
6.13699
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__03_20"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1022153679595973397044094
|
10221536795959733970440947340898030987932237402844323781883111015605535859618271210139586199195864244094849585662808677076217428362600714963435092103302246
| 2025-04-17T18:37:27
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.818906
|
[
[
0.006574,
0.016438,
0.001652
],
[
-0.076773,
0.14139,
0.027005
],
[
0.00393,
0.000683,
-0.00093
],
[
-0.002898,
0.002363,
-0.013082
],
[
-0.015126,
-0.003414,
0.003282
],
[
0.004867,
-0.004168,
-0.002321
],
[
-0.00269,
-0.004097,
-0.002098
],
[
0.013088,
0.00292,
-0.006671
],
[
-0.006335,
0.006368,
-0.00132
],
[
0.007843,
-0.004784,
-0.003978
],
[
0.014664,
0.000955,
-0.002499
],
[
-0.016061,
-0.009005,
0.007415
],
[
-0.005132,
0.013132,
0.004743
],
[
0.004776,
-0.003707,
-0.000753
],
[
-0.011019,
0.010476,
0.008475
],
[
-0.001798,
-0.009738,
-0.008637
],
[
-0.004243,
-0.001562,
-0.0015
],
[
-0.008147,
0.00032,
-0.008393
],
[
0.008731,
-0.011534,
0.007051
],
[
0.003728,
-0.001752,
0.004078
],
[
0.008811,
0.008322,
-0.011573
],
[
-0.010035,
0.003717,
-0.006515
],
[
0.006302,
-0.001339,
0.009273
],
[
-0.018737,
-0.002495,
-0.005764
],
[
0.014884,
0.001879,
0.002301
],
[
-0.004347,
0.009931,
0.007474
],
[
0.027615,
-0.034615,
0.000176
],
[
-0.02635,
-0.004184,
-0.000966
],
[
0.016581,
-0.014557,
-0.000407
],
[
-0.006073,
-0.003881,
-0.00871
],
[
0.007209,
0.003715,
0.003272
],
[
-0.014144,
0.006993,
0.000285
],
[
-0.000283,
-0.001621,
0.000239
],
[
-0.002465,
0.000391,
0.000929
],
[
-0.003892,
-0.002899,
0.006607
],
[
-0.005906,
-0.00206,
-0.003405
],
[
0.000829,
-0.001326,
-0.000754
],
[
-0.003276,
0.005206,
0.00256
],
[
0.00414,
0.003765,
-0.004297
],
[
-0.002449,
-0.001481,
-0.001859
],
[
-0.003562,
0.005266,
-0.004349
],
[
-0.002223,
0.003483,
0.015675
],
[
0.011393,
-0.00533,
0.00435
],
[
0.00357,
-0.001357,
-0.002473
],
[
-0.004329,
0.004394,
-0.007806
],
[
0.000546,
-0.001091,
0.001254
],
[
-0.00107,
0.000423,
0.008927
],
[
-0.009505,
-0.003247,
-0.004735
],
[
0.007095,
-0.005934,
-0.002033
],
[
0.001734,
0.005667,
-0.003816
],
[
-0.001037,
0.001104,
0.014869
],
[
-0.004426,
-0.006534,
-0.004411
],
[
0.014715,
-0.002362,
0.008016
],
[
-0.005928,
0.002816,
-0.010258
],
[
0.006997,
0.00069,
0.00214
],
[
-0.003896,
0.001036,
-0.002675
],
[
0.004358,
0.005353,
0.006508
],
[
-0.011416,
0.000657,
-0.005591
],
[
0.003317,
-0.002731,
-0.001207
],
[
0.005051,
-0.003937,
0.004294
],
[
-0.004471,
-0.001556,
0.011771
],
[
-0.004139,
-0.003118,
-0.006905
],
[
0.004676,
0.0043,
-0.003257
],
[
0.001849,
0.009015,
0.004366
],
[
0.000711,
-0.00039,
0.001286
],
[
-0.004357,
-0.001522,
-0.005467
],
[
-0.002059,
-0.001516,
0.006313
],
[
0.001567,
-0.005175,
0.000526
],
[
0.00467,
0.01,
0.006267
],
[
-0.006903,
0.002036,
0.001642
],
[
0.007555,
-0.000919,
0.004029
],
[
0.003789,
0.000239,
-0.000787
],
[
-0.006898,
0.004735,
-0.009517
],
[
-0.00473,
-0.014607,
-0.008823
],
[
0.005027,
-0.00306,
0.009113
],
[
-0.000254,
-0.000577,
-0.000375
],
[
-0.007477,
0.004224,
0.002357
],
[
-0.007823,
-0.000736,
-0.001311
],
[
0.009074,
-0.007231,
0.008466
],
[
0.000613,
-0.000145,
-0.002413
],
[
-0.003902,
0.004547,
0.013252
],
[
-0.000876,
-0.000354,
-0.004486
],
[
0.003877,
0.006904,
-0.006197
],
[
0.001837,
-0.006618,
-0.014273
],
[
0.011133,
0.002896,
0.022443
],
[
0.006487,
-0.000586,
-0.001375
],
[
-0.003285,
-0.007368,
0.010995
],
[
-0.003178,
0.011239,
-0.009615
],
[
0.00986,
-0.000739,
-0.002139
],
[
-0.019469,
-0.002508,
0.004977
],
[
0.007895,
-0.018956,
-0.005084
],
[
0.000745,
-0.011907,
-0.007544
],
[
-0.017133,
0.000864,
0.002592
],
[
0.0073,
-0.004451,
0.000137
],
[
-0.001763,
-0.0032,
-0.003965
],
[
-0.006496,
-0.00065,
-0.002215
],
[
0.018327,
-0.011565,
0.007129
],
[
-0.015348,
0.004127,
-0.001299
],
[
0.009871,
-0.003188,
0.004212
],
[
0.001203,
-0.002491,
-0.000447
],
[
0.016051,
0.010314,
0.003422
],
[
-0.012126,
0.020656,
-0.005571
],
[
0.012772,
-0.014784,
-0.007497
],
[
-0.004347,
0.00094,
0.00161
],
[
0.010175,
-0.006558,
-0.001262
],
[
-0.017792,
-0.010034,
-0.007804
],
[
0.0142,
0.010506,
0.005169
],
[
-0.001106,
0.014973,
-0.003186
],
[
0.036046,
-0.060263,
0.008915
],
[
-0.011706,
-0.001125,
-0.002966
],
[
0.010104,
-0.003686,
-0.000921
],
[
0.014252,
-0.005637,
-0.004668
],
[
-0.012841,
-0.001984,
0.001154
],
[
0.005054,
-0.001769,
0.001655
],
[
0.007675,
-0.005168,
-0.002313
],
[
-0.002192,
0.002776,
-0.002224
],
[
0.010236,
0.001909,
-0.005131
],
[
-0.006602,
0.006217,
0.001571
],
[
0.016867,
-0.020387,
-0.021397
]
] |
[] | null | null | null | null | null | null | 0.163139
| 0.013408
| null |
CO_2982500653533098963683373
|
2982500653533098963683373595680422665202743139770237999192932440814398670388883352756042357567014467191271311909843564606328922065883880452352970295848796
|
514548521667110087549087441593918043899049234569213547345638393426770762374492346817134366569843553587807097406942409963338210643106447769526230306996729
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.49945,
-0.04884,
8.42209
],
[
2.25316,
7.3318,
8.70465
],
[
8.71479,
3.01646,
8.42803
],
[
8.92018,
9.09457,
8.42917
],
[
5.17183,
6.06845,
2.81188
],
[
5.18235,
0.03873,
2.80035
],
[
-0.01421,
3.01655,
2.82066
],
[
0.01992,
9.06441,
2.83713
],
[
6.93972,
3.05468,
2.759
],
[
6.98775,
9.10991,
2.81795
],
[
1.75834,
0.00644,
2.71709
],
[
1.69618,
6.05001,
2.7133
],
[
1.83562,
3.13071,
8.47652
],
[
7.01285,
0.01347,
8.4964
],
[
6.78795,
6.13355,
8.51269
],
[
8.71659,
0.04775,
2.54639
],
[
8.65775,
6.0678,
2.52271
],
[
3.46792,
3.03602,
2.55965
],
[
3.48038,
9.08409,
2.61481
],
[
0.0832,
0.0014,
8.71176
],
[
-0.20751,
5.94468,
8.67106
],
[
5.20742,
3.0783,
8.73142
],
[
5.35233,
9.13269,
8.71574
],
[
-0.10379,
5.01208,
0.01286
],
[
-0.00239,
11.13449,
0.0075
],
[
5.20887,
2.03864,
-0.00326
],
[
5.33854,
8.13038,
0.10474
],
[
1.65661,
5.0236,
11.23952
],
[
1.79825,
10.98246,
11.197
],
[
6.94354,
2.03592,
11.24306
],
[
7.02276,
8.10941,
11.26526
],
[
6.88592,
5.06781,
-0.00354
],
[
6.99415,
11.10058,
0.04645
],
[
1.79194,
1.9939,
-0.01453
],
[
1.78724,
8.05332,
-0.00462
],
[
1.72658,
3.00815,
5.50056
],
[
1.72028,
9.11287,
5.60212
],
[
6.97128,
5.99634,
5.49646
],
[
6.94249,
12.10041,
5.51455
],
[
6.97118,
3.03184,
5.73659
],
[
7.02559,
8.99796,
5.81297
],
[
1.78737,
6.00517,
5.65211
],
[
1.7743,
0.04775,
5.70434
],
[
-0.87362,
1.54326,
5.62696
],
[
-0.82102,
7.55382,
5.56724
],
[
4.34535,
4.59357,
5.69717
],
[
4.37528,
10.6176,
5.61161
],
[
-0.85951,
4.50176,
5.61755
],
[
-0.89957,
10.56988,
5.62409
],
[
4.34492,
1.50788,
5.59554
],
[
4.40856,
7.53295,
5.63915
],
[
3.51174,
3.05592,
4.46559
],
[
3.46267,
9.1834,
4.53425
],
[
8.70748,
6.04163,
4.44282
],
[
8.71406,
12.06948,
4.4663
],
[
5.21325,
3.01532,
6.80749
],
[
5.25429,
9.0389,
6.81773
],
[
0.02987,
6.04857,
6.77176
],
[
0.01932,
12.06714,
6.79024
],
[
3.45668,
0.12617,
4.41815
],
[
3.4762,
6.10825,
4.46365
],
[
8.69166,
3.05795,
4.49575
],
[
8.68038,
9.11836,
4.49792
],
[
5.22198,
12.05994,
6.70519
],
[
5.28511,
6.08329,
6.68371
],
[
0.01243,
3.05799,
6.75644
],
[
0.09749,
9.08781,
6.63896
],
[
0.82383,
1.46993,
4.47003
],
[
0.80393,
7.49921,
4.42358
],
[
6.04961,
4.51034,
4.47932
],
[
5.94664,
10.57579,
4.532
],
[
7.86916,
1.47905,
6.76631
],
[
7.94122,
7.53631,
6.7906
],
[
2.60761,
4.51821,
6.68743
],
[
2.83582,
10.66517,
6.63906
],
[
6.122,
1.52797,
4.47246
],
[
6.1229,
7.58291,
4.50548
],
[
0.89155,
4.52675,
4.44696
],
[
0.95539,
10.4978,
4.53248
],
[
2.60341,
1.54326,
6.76202
],
[
2.57364,
7.70338,
6.53383
],
[
7.81863,
4.54481,
6.76676
],
[
7.84578,
10.56573,
6.78723
],
[
10.42851,
3.07245,
0.0014
],
[
0.05739,
9.08652,
0.02012
],
[
5.22103,
0.03009,
0.02469
],
[
5.1262,
6.1269,
0.10441
],
[
8.72335,
1.82575,
1.87092
],
[
8.77219,
7.85848,
1.89585
],
[
3.47342,
4.79821,
1.87111
],
[
3.52057,
10.81842,
1.84868
],
[
0.02765,
1.80552,
9.36174
],
[
0.00609,
7.68357,
9.36074
],
[
5.1187,
4.8261,
9.41983
],
[
5.24215,
10.89438,
9.41479
],
[
1.92256,
2.16524,
1.85558
],
[
1.98873,
8.23593,
1.89659
],
[
7.09307,
5.21689,
1.87768
],
[
7.1319,
11.28598,
1.92073
],
[
6.77578,
2.17869,
9.37591
],
[
6.94058,
8.32041,
9.40054
],
[
1.42468,
5.23672,
9.37434
],
[
1.60335,
11.22553,
9.38656
],
[
4.98343,
2.12668,
1.85931
],
[
5.0343,
8.21739,
1.95767
],
[
-0.28097,
5.09004,
1.87427
],
[
-0.22013,
11.16851,
1.88697
],
[
3.72614,
2.0681,
9.3772
],
[
4.05785,
8.11251,
9.5449
],
[
8.74654,
5.10428,
9.39053
],
[
8.95964,
11.20765,
9.39204
],
[
1.7522,
0.01122,
0.21787
],
[
1.66913,
6.04495,
0.2658
],
[
6.9385,
3.06671,
0.22892
],
[
7.03169,
9.14217,
0.33081
],
[
6.93892,
6.1265,
11.05444
],
[
7.01231,
0.0484,
11.0496
],
[
1.77687,
3.09267,
10.99311
],
[
1.8634,
8.99164,
11.00674
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__02_19"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_1064505853729642315169159
|
10645058537296423151691590177767578043653844886544660231603376479491403567346287427650260812645544341814840045999066816595532069948282906273995318414452451
| 2025-04-16T16:30:42
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -240.834993
|
[
[
0,
0.010735,
0
],
[
0,
0.010735,
0
],
[
0,
-0.010735,
0
],
[
0,
-0.010735,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.023305,
-0.009729
],
[
0,
0.023305,
-0.009729
],
[
0,
0.023305,
0.009729
],
[
0,
0.023305,
0.009729
],
[
0,
-0.023305,
0.009729
],
[
0,
-0.023305,
0.009729
],
[
0,
-0.023305,
-0.009729
],
[
0,
-0.023305,
-0.009729
],
[
0,
-0.015583,
0
],
[
0,
-0.015583,
0
],
[
0,
0.015583,
0
],
[
0,
0.015583,
0
],
[
0,
-0.01162,
0.008282
],
[
0,
-0.01162,
0.008282
],
[
0,
-0.01162,
-0.008282
],
[
0,
-0.01162,
-0.008282
],
[
0,
0.01162,
-0.008282
],
[
0,
0.01162,
-0.008282
],
[
0,
0.01162,
0.008282
],
[
0,
0.01162,
0.008282
],
[
0,
0.01333,
0.039149
],
[
0,
0.01333,
0.039149
],
[
0,
0.01333,
-0.039149
],
[
0,
0.01333,
-0.039149
],
[
0,
-0.01333,
-0.039149
],
[
0,
-0.01333,
-0.039149
],
[
0,
-0.01333,
0.039149
],
[
0,
-0.01333,
0.039149
]
] |
[] | null | null | null | null | null | null | 0.041356
| 0.020898
| null |
CO_4346394004324220751706848
|
4346394004324220751706848383492397539653890078274400669139202593567853981197347495003596125277590718403307112028606632950448019352617549733909310684804905
|
7499955025912674866425843100574615069206919226567733758142185560078573715720495324945294709093103065323727172096850381669491671809936018258174490811192275
|
[
[
3.05255429,
0,
0
],
[
0,
10.292189225,
0
],
[
0,
0,
12.728331122
]
] |
[
[
0,
5.36337,
3.18208
],
[
1.52628,
0.21728,
3.18208
],
[
0,
4.92882,
9.54625
],
[
1.52628,
10.07491,
9.54625
],
[
0,
0,
0
],
[
1.52628,
5.14609,
0
],
[
0,
0,
6.36417
],
[
1.52628,
5.14609,
6.36417
],
[
0,
2.75401,
1.39291
],
[
1.52628,
7.9001,
1.39291
],
[
0,
2.75401,
4.97125
],
[
1.52628,
7.9001,
4.97125
],
[
0,
7.53818,
11.33542
],
[
1.52628,
2.39209,
11.33542
],
[
0,
7.53818,
7.75708
],
[
1.52628,
2.39209,
7.75708
],
[
0,
1.94237,
3.18208
],
[
1.52628,
7.08846,
3.18208
],
[
0,
8.34982,
9.54625
],
[
1.52628,
3.20373,
9.54625
],
[
0,
6.70141,
5.71325
],
[
1.52628,
1.55532,
5.71325
],
[
0,
6.70141,
0.65092
],
[
1.52628,
1.55532,
0.65092
],
[
0,
3.59078,
7.01509
],
[
1.52628,
8.73687,
7.01509
],
[
0,
3.59078,
12.07741
],
[
1.52628,
8.73687,
12.07741
],
[
0,
9.26801,
1.74385
],
[
1.52628,
4.12192,
1.74385
],
[
0,
9.26801,
4.62032
],
[
1.52628,
4.12192,
4.62032
],
[
0,
1.02418,
10.98449
],
[
1.52628,
6.17027,
10.98449
],
[
0,
1.02418,
8.10801
],
[
1.52628,
6.17027,
8.10801
]
] |
[
true,
true,
true
] |
Ca4Fe12O20
|
CaFe3O5
|
A5B3C
|
[
"Ca",
"Fe",
"O"
] |
[
0.1111111111111111,
0.3333333333333333,
0.5555555555555556
] |
[
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe3O5__x1_10"
] | null |
data/MD/0175/MD_3853720025582453912220175.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "4*1 12*3 20*1", "PREC": "medium", "IBRION": "2", "NSW": "100", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "LORBIT": "11", "NEDOS": "602", "LMAXMIX": "4", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "LDAUU": "0 6 0", "LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 8 2 2 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "385372002558245391222017546068700276699842407234642097451907451934660381631927765794745618133988271026465829149385827305167141860390329625400178979874437", "id": "MD_3853720025582453912220175"}
|
PO_1064446732875205493676864
|
10644467328752054936768644561512097139839648790594778877866969239195909576119543577289692698581658525195424046513554643452675962670111704748247807191002152
| 2025-04-16T18:57:08
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -865.981565
|
[
[
-0.002026,
-0.134991,
0.011816
],
[
0.721556,
-0.81299,
0.084534
],
[
-0.015037,
-0.04256,
-0.013014
],
[
0.138514,
-0.018936,
0.027965
],
[
0.008626,
-0.006992,
-0.001255
],
[
-0.015547,
0.008394,
-0.004715
],
[
0.008737,
-0.006545,
0.003764
],
[
0.00009,
0.00762,
-0.008674
],
[
0.000047,
-0.006024,
-0.007582
],
[
0.009461,
0.01062,
0.034495
],
[
-0.000115,
-0.004722,
-0.012314
],
[
-0.011219,
0.011453,
-0.095097
],
[
-0.006373,
-0.02495,
0.005651
],
[
0.020107,
0.022732,
0.005344
],
[
-0.07759,
0.043009,
-0.001225
],
[
0.0133,
0.008621,
0.009327
],
[
-0.011951,
-0.005304,
0.020489
],
[
-0.004849,
-0.021203,
0.033801
],
[
0.004619,
0.015537,
-0.010576
],
[
0.011357,
0.008484,
0.000834
],
[
-0.145381,
-0.022793,
-0.035867
],
[
-0.026657,
0.015924,
0.01334
],
[
0.036636,
0.023069,
0.016569
],
[
-0.089292,
-0.030321,
0.016653
],
[
0.013882,
-0.001592,
-0.010424
],
[
-0.003478,
0.007187,
-0.026157
],
[
0.118449,
0.151602,
0.000955
],
[
-0.066305,
0.010115,
0.009446
],
[
-0.000643,
-0.022569,
0.01042
],
[
-0.006235,
0.017358,
0.000219
],
[
0.052712,
0.00519,
0.022057
],
[
-0.044764,
0.040006,
-0.002208
],
[
0.010485,
0.06555,
0.041314
],
[
0.010742,
-0.0118,
-0.016297
],
[
0.063722,
-0.01718,
-0.030484
],
[
-0.00082,
-0.000003,
0.014667
],
[
-0.000148,
-0.013445,
0.060845
],
[
0.003141,
-0.023702,
0.012098
],
[
-0.009822,
0.024473,
0.015517
],
[
-0.021789,
0.012223,
-0.012712
],
[
0.015268,
-0.027368,
0.040391
],
[
-0.020461,
0.066486,
-0.113351
],
[
-0.021714,
0.058329,
-0.030045
],
[
-0.014989,
0.012465,
0.000574
],
[
0.001312,
-0.018842,
-0.017446
],
[
-0.022836,
0.019285,
0.044704
],
[
0.036139,
0.01546,
-0.024141
],
[
-0.00196,
-0.00076,
0.013942
],
[
-0.063705,
0.033152,
-0.02733
],
[
-0.013851,
-0.004127,
0.003625
],
[
-0.043415,
0.044939,
-0.044816
],
[
0.004156,
0.023478,
0.03946
],
[
0.031835,
0.06196,
-0.005833
],
[
-0.012339,
-0.010843,
0.014361
],
[
-0.011383,
-0.000192,
0.004445
],
[
-0.00584,
0.014717,
0.01176
],
[
0.031888,
0.003808,
-0.005635
],
[
0.006891,
0.01027,
-0.032962
],
[
0.009543,
0.001327,
0.002036
],
[
-0.002249,
0.066923,
-0.043159
],
[
0.007149,
-0.010934,
-0.060469
],
[
-0.003761,
-0.00035,
-0.003519
],
[
-0.041895,
0.022165,
-0.00932
],
[
-0.007088,
-0.029116,
-0.020163
],
[
-0.052984,
0.039296,
0.019214
],
[
-0.011543,
0.022413,
-0.003619
],
[
-0.038779,
0.03573,
-0.082277
],
[
-0.004303,
-0.000813,
-0.004183
],
[
-0.019301,
-0.023844,
-0.06279
],
[
0.012409,
-0.011257,
0.019667
],
[
-0.006676,
0.013314,
0.003331
],
[
-0.013669,
-0.006737,
0.003643
],
[
0.007419,
-0.004809,
0.029317
],
[
-0.008178,
0.127533,
0.08146
],
[
0.034406,
0.065709,
-0.077299
],
[
0.009162,
0.00728,
-0.009905
],
[
0.009496,
-0.017762,
0.018516
],
[
0.000145,
-0.024666,
-0.017322
],
[
-0.023156,
0.038572,
-0.018027
],
[
0.002151,
0.030562,
0.012786
],
[
0.091719,
-0.119008,
0.160302
],
[
-0.019979,
0.014759,
0.00493
],
[
0.00091,
-0.002492,
0.018277
],
[
-0.004063,
-0.012244,
-0.004954
],
[
0.027061,
-0.002674,
-0.022644
],
[
0.020092,
0.010234,
-0.001599
],
[
-0.062619,
0.077027,
-0.083554
],
[
-0.003733,
0.005867,
-0.000273
],
[
0.017103,
-0.017824,
0.011114
],
[
0.009694,
-0.013364,
0.013845
],
[
0.002961,
0.024457,
0.003775
],
[
0.008646,
-0.024117,
-0.016237
],
[
0.11892,
-0.046042,
0.008002
],
[
-0.155614,
0.083969,
-0.040453
],
[
0.075552,
0.021982,
0.033222
],
[
0.007936,
0.004636,
-0.012803
],
[
-0.012308,
0.015753,
-0.019164
],
[
-0.019683,
-0.003424,
-0.019938
],
[
-0.007724,
0.035473,
0.034421
],
[
-0.025861,
0.028232,
0.006981
],
[
0.045522,
0.049226,
0.008485
],
[
-0.191876,
-0.075048,
0.053703
],
[
-0.000662,
0.012234,
0.033173
],
[
-0.001775,
0.005797,
-0.009798
],
[
0.019764,
0.041315,
0.040395
],
[
-0.027638,
-0.013598,
0.007771
],
[
-0.005403,
-0.006446,
-0.010469
],
[
-0.000993,
-0.063107,
-0.026234
],
[
-0.080205,
-0.055005,
-0.175881
],
[
-0.15315,
-0.04048,
-0.00344
],
[
-0.006999,
-0.001438,
0.001726
],
[
-0.010342,
0.008081,
-0.002303
],
[
-0.0579,
0.001654,
0.025847
],
[
-0.009659,
0.029771,
-0.015358
],
[
-0.006988,
0.025129,
0.052316
],
[
-0.046734,
0.016769,
0.015949
],
[
0.01333,
0.023978,
0.018635
],
[
0.006899,
0.012611,
-0.000314
],
[
0.006366,
0.024058,
0.079406
]
] |
[] | null | null | null | null | null | null | 1.090294
| 0.060479
| null |
CO_7795537597078872827657623
|
7795537597078872827657623308320875160804234577393115915860452040952057368912388398578166778332062476550420294006229023267243672066668770653056351140534359
|
8206263127232266833300641851417423327554404866177636131346336090540545524637529777374123383652612174928796905277765382574221136158711281426895188550449866
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.47857,
-0.0442,
8.41329
],
[
2.84806,
6.73614,
8.4858
],
[
8.7387,
3.05086,
8.44144
],
[
8.85926,
9.10067,
8.45252
],
[
5.19538,
6.04755,
2.81899
],
[
5.185,
0.03241,
2.7992
],
[
-0.02395,
3.03817,
2.818
],
[
-0.00985,
9.07406,
2.84519
],
[
6.94808,
3.05093,
2.76503
],
[
6.95787,
9.08147,
2.78201
],
[
1.72969,
0.02119,
2.73508
],
[
1.72192,
6.06338,
2.75056
],
[
1.81553,
3.08059,
8.48459
],
[
6.99482,
0.02906,
8.4977
],
[
6.89756,
6.09335,
8.49775
],
[
8.70111,
0.03945,
2.54018
],
[
8.69095,
6.06593,
2.5363
],
[
3.47105,
3.03258,
2.55246
],
[
3.45865,
9.09519,
2.57712
],
[
0.05233,
-0.00191,
8.70433
],
[
-0.05803,
6.04958,
8.7125
],
[
5.21261,
3.08285,
8.72024
],
[
5.29516,
9.13376,
8.71018
],
[
-0.02159,
5.06284,
0.00281
],
[
-0.01065,
11.10075,
0.01016
],
[
5.21267,
2.02114,
0.0043
],
[
5.21602,
8.1296,
0.08318
],
[
1.72791,
5.02083,
11.25548
],
[
1.72247,
11.01758,
11.21787
],
[
6.94604,
2.02901,
11.2348
],
[
6.97593,
8.07561,
11.2509
],
[
6.94364,
5.05179,
-0.007
],
[
6.98463,
11.0773,
0.03573
],
[
1.77036,
2.00805,
-0.00486
],
[
1.798,
8.04744,
0.01167
],
[
1.72673,
3.008,
5.50639
],
[
1.67883,
9.10571,
5.65325
],
[
6.95745,
6.0137,
5.50432
],
[
6.94919,
0.01821,
5.51069
],
[
6.9779,
3.02465,
5.74453
],
[
7.01025,
9.03751,
5.78868
],
[
1.7614,
5.99729,
5.66573
],
[
1.76543,
0.03296,
5.69507
],
[
-0.87088,
1.54817,
5.62724
],
[
-0.85862,
7.5716,
5.60422
],
[
4.3512,
4.5965,
5.67835
],
[
4.36676,
10.59353,
5.59781
],
[
9.5777,
4.52651,
5.63764
],
[
-0.88981,
10.5723,
5.61429
],
[
4.34175,
1.49827,
5.5938
],
[
4.40233,
7.54927,
5.59304
],
[
3.50029,
3.04657,
4.46321
],
[
3.53375,
9.16918,
4.48057
],
[
8.71947,
6.05072,
4.45616
],
[
8.7066,
12.082,
4.46124
],
[
5.21021,
3.01045,
6.79822
],
[
5.23639,
9.0325,
6.81065
],
[
0.0253,
6.05188,
6.7976
],
[
0.01344,
0.00033,
6.78076
],
[
3.45332,
0.11026,
4.42827
],
[
3.48295,
6.08232,
4.46475
],
[
8.69077,
3.06873,
4.49775
],
[
8.65793,
9.12258,
4.48948
],
[
5.19748,
12.05674,
6.69965
],
[
5.25553,
6.09368,
6.71925
],
[
0.01797,
3.06077,
6.75603
],
[
-0.00848,
9.10628,
6.69008
],
[
0.82163,
1.49034,
4.47131
],
[
0.81254,
7.55162,
4.47966
],
[
6.05608,
4.51283,
4.48448
],
[
5.95325,
10.56666,
4.53098
],
[
7.87227,
1.49194,
6.77101
],
[
7.90336,
7.54218,
6.77821
],
[
2.62658,
4.53679,
6.73667
],
[
2.79803,
10.62005,
6.62014
],
[
6.1194,
1.52307,
4.47783
],
[
6.11727,
7.56661,
4.4931
],
[
0.88758,
4.54071,
4.46541
],
[
0.90371,
10.5545,
4.50589
],
[
2.59505,
1.53055,
6.76063
],
[
2.61913,
7.64314,
6.52507
],
[
7.81907,
4.55007,
6.7734
],
[
7.81792,
10.59074,
6.77382
],
[
8.73053,
3.07996,
11.23652
],
[
0.00505,
9.1147,
0.01423
],
[
5.22541,
0.04578,
0.04093
],
[
5.1776,
6.10863,
0.06345
],
[
8.72805,
1.81865,
1.86615
],
[
8.74589,
7.84739,
1.88217
],
[
3.49477,
4.80751,
1.87678
],
[
3.49219,
10.85649,
1.86574
],
[
0.01027,
1.80336,
9.37053
],
[
0.0091,
7.78341,
9.4192
],
[
5.14854,
4.84798,
9.39392
],
[
5.22289,
10.89859,
9.40288
],
[
1.90883,
2.18975,
1.86719
],
[
1.91549,
8.2183,
1.90263
],
[
7.13087,
5.21147,
1.87475
],
[
7.13019,
11.25697,
1.90959
],
[
6.78997,
2.20127,
9.36909
],
[
6.85636,
8.27374,
9.38805
],
[
1.51376,
5.19366,
9.39708
],
[
1.58429,
11.2782,
9.40694
],
[
4.99494,
2.12745,
1.87186
],
[
4.99297,
8.16274,
1.94001
],
[
-0.23495,
5.12606,
1.86606
],
[
-0.23438,
11.16879,
1.87942
],
[
3.73446,
2.08096,
9.38132
],
[
3.87032,
8.28899,
9.54114
],
[
8.8897,
5.1437,
9.38855
],
[
8.94109,
11.21128,
9.39305
],
[
1.73012,
0.04443,
0.23596
],
[
1.72372,
6.07277,
0.26057
],
[
6.95163,
3.07277,
0.22938
],
[
6.99291,
9.13031,
0.3133
],
[
6.97031,
6.10171,
11.02011
],
[
6.99022,
0.05889,
11.03192
],
[
1.77623,
3.06256,
11.01562
],
[
1.76983,
9.07824,
11.1043
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__03_5"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_4741727271805290408069429
|
474172727180529040806942997525134274372783034971765403090941545678147158447148374834062723906362287369495309601908186085765053805584886342021345481038525
| 2025-04-16T17:29:28
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.266067
|
[
[
-0.014494,
0.093378,
-0.013683
],
[
0.56175,
-0.563605,
-0.142607
],
[
0.0052,
0.01997,
0.005421
],
[
-0.02659,
0.00891,
0.013606
],
[
0.006747,
-0.006516,
-0.006511
],
[
-0.001109,
0.005155,
-0.010044
],
[
-0.008879,
0.015567,
0.002049
],
[
-0.008514,
0.011874,
0.019444
],
[
0.001002,
0.004249,
-0.00121
],
[
-0.018173,
-0.012755,
-0.020035
],
[
-0.020812,
0.011045,
0.001963
],
[
0.010093,
0.010393,
0.020145
],
[
-0.028533,
-0.054817,
0.007247
],
[
-0.014548,
0.015443,
0.001016
],
[
0.086379,
-0.012756,
-0.005648
],
[
-0.012921,
0.004168,
-0.003785
],
[
0.019829,
0.008286,
0.00532
],
[
-0.005816,
-0.003505,
-0.003493
],
[
-0.00673,
0.010069,
-0.015131
],
[
-0.019144,
0.026175,
-0.004966
],
[
0.118163,
0.066786,
0.018191
],
[
-0.002041,
-0.014397,
-0.008947
],
[
-0.059634,
-0.019527,
0.010975
],
[
0.048493,
0.02399,
0.007874
],
[
-0.006813,
-0.011626,
0.001104
],
[
-0.004875,
-0.009586,
0.01235
],
[
-0.071004,
-0.014686,
-0.039304
],
[
0.027644,
-0.013925,
0.002702
],
[
-0.044143,
0.023631,
0.019474
],
[
-0.003478,
0.001096,
-0.003657
],
[
-0.020441,
-0.002689,
-0.007936
],
[
0.030373,
-0.0064,
0.014075
],
[
-0.013905,
-0.00901,
-0.002916
],
[
-0.022943,
0.004712,
0.013952
],
[
0.011107,
0.001292,
0.009338
],
[
-0.005697,
0.011247,
0.00637
],
[
-0.010698,
-0.020668,
0.079528
],
[
-0.015182,
0.012229,
0.004473
],
[
-0.002474,
0.00673,
-0.002733
],
[
-0.002478,
0.00003,
0.004254
],
[
-0.010623,
0.022485,
-0.003237
],
[
-0.01358,
0.018671,
0.026822
],
[
-0.008375,
-0.004496,
-0.019995
],
[
0.006328,
0.010947,
0.002316
],
[
-0.01813,
0.012092,
0.0171
],
[
-0.000585,
-0.000989,
-0.029654
],
[
-0.001302,
-0.009382,
-0.014965
],
[
-0.000835,
0.010103,
0.007141
],
[
0.022652,
0.005478,
-0.012151
],
[
-0.010748,
-0.004897,
-0.004303
],
[
-0.015743,
0.020838,
-0.01507
],
[
-0.011913,
0.006019,
-0.001712
],
[
0.03778,
-0.00828,
-0.013486
],
[
0.000816,
0.007926,
0.003224
],
[
-0.008311,
0.01657,
-0.006859
],
[
-0.006577,
-0.001725,
-0.008072
],
[
-0.000898,
-0.007671,
0.009112
],
[
-0.015837,
-0.001347,
0.004166
],
[
-0.007618,
0.011143,
-0.002047
],
[
-0.01051,
0.011949,
-0.013454
],
[
-0.000156,
-0.003513,
0.006132
],
[
-0.004527,
0.011621,
0.005016
],
[
-0.013048,
0.004179,
-0.002929
],
[
-0.016262,
-0.006538,
-0.013547
],
[
-0.02189,
-0.003064,
0.030339
],
[
-0.002342,
0.005633,
-0.000774
],
[
-0.058514,
0.01276,
0.030944
],
[
-0.00726,
0.022034,
0.000409
],
[
0.018836,
0.031292,
0.048707
],
[
-0.000319,
0.007113,
-0.000711
],
[
0.003484,
0.0004,
-0.010376
],
[
-0.006949,
0.010253,
-0.000777
],
[
-0.019205,
0.005513,
-0.003526
],
[
0.0175,
0.006283,
0.038223
],
[
-0.017797,
-0.022397,
-0.018613
],
[
-0.006063,
0.004927,
0.000122
],
[
-0.006076,
-0.004996,
0.002709
],
[
-0.005394,
0.012692,
0.017909
],
[
-0.031031,
0.041764,
-0.006711
],
[
-0.005958,
-0.01033,
-0.007709
],
[
0.043049,
-0.078802,
0.071837
],
[
-0.005145,
0.005294,
-0.001712
],
[
-0.016488,
0.017844,
-0.012869
],
[
0.004362,
0.009076,
-0.013212
],
[
-0.022476,
0.018887,
0.00112
],
[
0.009562,
0.012076,
0.021612
],
[
0.036716,
-0.016788,
-0.025314
],
[
-0.005757,
0.005686,
-0.004635
],
[
-0.00683,
0.002501,
-0.00588
],
[
-0.004918,
-0.000293,
0.00155
],
[
-0.017944,
0.015726,
0.016799
],
[
-0.026076,
-0.010361,
0.002154
],
[
-0.027451,
0.053387,
0.043649
],
[
0.005297,
0.015289,
-0.026302
],
[
-0.016494,
-0.007821,
-0.00571
],
[
-0.015693,
0.017684,
0.001187
],
[
-0.03374,
-0.005906,
0.008665
],
[
0.013307,
0.005225,
-0.005741
],
[
0.000084,
-0.013639,
-0.003445
],
[
-0.001269,
0.012217,
-0.010721
],
[
-0.041468,
-0.011584,
-0.007021
],
[
0.056898,
-0.029183,
-0.00011
],
[
-0.014489,
0.035526,
0.01662
],
[
-0.002346,
0.015189,
0.002724
],
[
-0.019264,
-0.026047,
-0.024219
],
[
0.015393,
0.016781,
-0.011071
],
[
-0.012462,
0.000632,
-0.003136
],
[
-0.001383,
-0.008702,
-0.00607
],
[
-0.115012,
-0.000145,
-0.037755
],
[
0.086963,
0.028342,
-0.008283
],
[
-0.015599,
0.001899,
0.002699
],
[
-0.012017,
0.015694,
0.012685
],
[
0.030764,
0.013322,
-0.001553
],
[
0.0043,
0.011558,
-0.011007
],
[
-0.027913,
-0.011313,
-0.02686
],
[
0.016188,
-0.010512,
-0.023673
],
[
-0.010273,
0.009537,
-0.007478
],
[
-0.006078,
-0.017043,
0.004417
],
[
-0.042033,
0.047754,
0.048082
]
] |
[] | null | null | null | null | null | null | 0.808425
| 0.036183
| null |
CO_1037962119349368706098144
|
1037962119349368706098144133218452891684649945088907760882988252464930975383683083447633953549531425060215723022478201257631965859391580738059431565296190
|
5002307483382292339400463379419021447875195805864745120372355495317553253364455146536007575919367160293972343472312820497739603065756072743471842540068730
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.50854,
-0.1001,
8.41279
],
[
2.8931,
6.54311,
8.61198
],
[
8.72145,
3.04672,
8.43227
],
[
8.97321,
9.08373,
8.46667
],
[
5.12519,
6.08025,
2.83421
],
[
5.20201,
0.04487,
2.7939
],
[
-0.0224,
3.01601,
2.81717
],
[
0.05966,
9.07802,
2.83329
],
[
6.93666,
3.08032,
2.7532
],
[
7.01268,
9.10372,
2.81029
],
[
1.7638,
0.01363,
2.72334
],
[
1.64106,
6.04023,
2.72314
],
[
1.80688,
3.05015,
8.47726
],
[
7.03844,
0.03318,
8.50649
],
[
6.77163,
6.13617,
8.51163
],
[
8.73998,
0.05808,
2.53793
],
[
8.6104,
6.06915,
2.51488
],
[
3.46598,
3.02818,
2.57682
],
[
3.51194,
9.08421,
2.59536
],
[
0.09167,
-0.0105,
8.69935
],
[
-0.19969,
6.00764,
8.65814
],
[
5.17479,
3.11067,
8.74553
],
[
5.36604,
9.14798,
8.72568
],
[
-0.17998,
5.03263,
-0.01577
],
[
0.03583,
11.09801,
0.00745
],
[
5.21097,
2.01996,
-0.00228
],
[
5.32131,
8.16794,
0.07654
],
[
1.55471,
4.96729,
11.25916
],
[
1.76533,
10.98819,
11.21426
],
[
6.92888,
2.05118,
11.22957
],
[
7.06751,
8.10419,
11.25583
],
[
6.78466,
5.1049,
-0.02246
],
[
7.02469,
11.10914,
0.0503
],
[
1.77391,
1.99616,
-0.01281
],
[
1.90501,
7.98402,
-0.00483
],
[
1.72051,
3.02672,
5.50906
],
[
1.71655,
9.10204,
5.69548
],
[
6.95394,
6.00461,
5.50005
],
[
6.964,
0.02967,
5.51524
],
[
6.95817,
3.03041,
5.73916
],
[
7.04137,
9.01523,
5.82735
],
[
1.7751,
6.04336,
5.66447
],
[
1.7738,
0.04904,
5.67286
],
[
-0.87245,
1.55209,
5.62556
],
[
-0.84928,
7.56448,
5.57242
],
[
4.33079,
4.60906,
5.71014
],
[
4.40231,
10.61303,
5.58987
],
[
9.57031,
4.52128,
5.617
],
[
-0.86969,
10.57729,
5.5985
],
[
4.34198,
1.5095,
5.605
],
[
4.3894,
7.57497,
5.63556
],
[
3.50262,
3.07225,
4.4906
],
[
3.55697,
9.17244,
4.50786
],
[
8.70533,
6.0486,
4.43487
],
[
8.71671,
12.08375,
4.46029
],
[
5.20645,
3.02982,
6.82094
],
[
5.27361,
9.04972,
6.82715
],
[
0.00055,
6.04005,
6.75241
],
[
0.03009,
-0.00061,
6.77627
],
[
3.46794,
0.14364,
4.4084
],
[
3.46247,
6.10409,
4.47812
],
[
8.68635,
3.06461,
4.49108
],
[
8.68598,
9.12242,
4.49096
],
[
5.21708,
12.05942,
6.69754
],
[
5.25198,
6.10231,
6.71669
],
[
0.01121,
3.06572,
6.75026
],
[
0.00919,
9.10668,
6.66312
],
[
0.82829,
1.4919,
4.46921
],
[
0.83914,
7.54399,
4.46586
],
[
6.0401,
4.52071,
4.48571
],
[
5.97133,
10.58764,
4.52519
],
[
7.87302,
1.49346,
6.77313
],
[
7.93166,
7.53192,
6.79775
],
[
2.61282,
4.57077,
6.77348
],
[
2.82363,
10.64315,
6.59857
],
[
6.12424,
1.53951,
4.4834
],
[
6.13234,
7.57701,
4.52008
],
[
0.88338,
4.53205,
4.45244
],
[
0.92507,
10.56848,
4.49732
],
[
2.60381,
1.53601,
6.75728
],
[
2.63288,
7.6109,
6.63555
],
[
7.80499,
4.55253,
6.75473
],
[
7.84684,
10.58689,
6.77464
],
[
8.7287,
3.07331,
11.21669
],
[
0.05129,
9.10917,
0.0188
],
[
5.24615,
0.04077,
0.04654
],
[
5.06779,
6.15474,
0.01829
],
[
8.70919,
1.83792,
1.85994
],
[
8.81167,
7.8511,
1.88595
],
[
3.42697,
4.79888,
1.88228
],
[
3.52185,
10.83742,
1.8626
],
[
0.00706,
1.79026,
9.36216
],
[
0.10599,
7.70606,
9.40432
],
[
4.93043,
4.90193,
9.36666
],
[
5.27506,
10.91079,
9.41888
],
[
1.91669,
2.18073,
1.86046
],
[
1.99632,
8.188,
1.88998
],
[
7.02256,
5.25177,
1.85558
],
[
7.16017,
11.2847,
1.92086
],
[
6.7616,
2.22754,
9.36537
],
[
6.95142,
8.31736,
9.3951
],
[
1.31285,
5.10636,
9.40358
],
[
1.61114,
11.24646,
9.40265
],
[
4.99175,
2.13909,
1.86811
],
[
5.06911,
8.20877,
1.94197
],
[
-0.34795,
5.07551,
1.85358
],
[
-0.20582,
11.17289,
1.87483
],
[
3.72428,
2.04295,
9.37482
],
[
3.98257,
8.20359,
9.51916
],
[
8.72125,
5.15237,
9.37052
],
[
8.98108,
11.20013,
9.3917
],
[
1.76346,
0.03633,
0.22851
],
[
1.6233,
6.05535,
0.27662
],
[
6.93494,
3.10465,
0.19788
],
[
7.03017,
9.154,
0.32531
],
[
6.86436,
6.11697,
11.02193
],
[
7.029,
0.0801,
11.03446
],
[
1.7815,
3.05342,
11.01265
],
[
1.8198,
9.05838,
11.07862
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__03_40"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_4754484459787454563422024
|
475448445978745456342202450622958899529834202286408058959879000379634149443438165916351370529707137452267109431083184340170326073682332865361807260448159
| 2025-04-17T18:06:06
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.219837
|
[
[
-0.011161,
0.106727,
-0.017345
],
[
0.579172,
-0.587346,
-0.124832
],
[
0.007436,
0.022163,
0.004416
],
[
-0.010472,
0.009001,
0.010782
],
[
-0.016394,
0.004876,
0.012082
],
[
0.005285,
0.003048,
-0.015908
],
[
-0.018654,
0.011114,
-0.004303
],
[
0.020437,
0.017753,
0.017512
],
[
-0.000498,
0.019307,
-0.007007
],
[
-0.004917,
-0.016052,
-0.01656
],
[
-0.008476,
0.012526,
0.001785
],
[
-0.015461,
0.001938,
0.033746
],
[
-0.029899,
-0.070308,
0.001311
],
[
-0.003555,
0.019699,
0.000205
],
[
0.07276,
-0.008012,
-0.009223
],
[
-0.000784,
0.016605,
-0.008277
],
[
-0.009419,
0.007293,
-0.009251
],
[
-0.010718,
-0.008228,
-0.008763
],
[
0.016309,
0.002934,
0.00971
],
[
-0.014294,
0.024389,
-0.00935
],
[
0.107665,
0.076411,
0.013991
],
[
-0.010786,
-0.006215,
-0.002779
],
[
-0.053424,
-0.019987,
0.01111
],
[
-0.002665,
0.019368,
-0.005869
],
[
0.012312,
-0.016688,
0.007369
],
[
0.007708,
-0.004938,
0.016882
],
[
-0.060872,
-0.026182,
-0.032156
],
[
-0.031882,
-0.030509,
0.011779
],
[
-0.034617,
0.009669,
0.020404
],
[
-0.012706,
0.009178,
-0.013904
],
[
-0.007831,
-0.004551,
-0.01004
],
[
-0.02221,
0.001023,
0.008076
],
[
-0.006827,
-0.002008,
-0.003488
],
[
-0.034554,
-0.001372,
0.013139
],
[
0.039581,
-0.011548,
0.01988
],
[
-0.010845,
0.014674,
0.00028
],
[
-0.007439,
-0.018963,
0.104416
],
[
-0.016356,
0.023064,
0.004118
],
[
0.009475,
0.005582,
-0.007433
],
[
-0.007543,
-0.003847,
0.005799
],
[
-0.006161,
0.028115,
-0.008499
],
[
-0.008405,
0.02794,
0.042453
],
[
-0.002735,
-0.011283,
-0.029083
],
[
0.009966,
0.002114,
-0.003736
],
[
-0.020854,
0.016406,
0.0063
],
[
0.000568,
0.000919,
-0.026251
],
[
0.009832,
-0.008221,
-0.013
],
[
-0.016493,
0.008962,
-0.00584
],
[
0.032804,
0.0062,
-0.021294
],
[
-0.011598,
-0.001308,
-0.009895
],
[
-0.014688,
0.029924,
0.010873
],
[
-0.01556,
0.004613,
-0.003644
],
[
0.055183,
-0.009083,
0.000701
],
[
-0.000777,
0.01234,
-0.005858
],
[
-0.00601,
0.020924,
-0.011986
],
[
-0.006272,
0.000488,
-0.003755
],
[
0.012991,
0.002,
0.01697
],
[
-0.021332,
-0.006058,
-0.003575
],
[
-0.000128,
0.013422,
-0.004772
],
[
-0.006194,
0.009419,
-0.013182
],
[
-0.011828,
-0.005281,
0.017541
],
[
-0.011482,
0.012714,
-0.002297
],
[
-0.004443,
0.005096,
-0.012985
],
[
-0.013142,
-0.002752,
-0.017756
],
[
-0.021111,
-0.002241,
0.039565
],
[
-0.003896,
0.006082,
-0.006059
],
[
-0.063936,
0.009445,
0.045271
],
[
-0.004722,
0.020981,
-0.002928
],
[
0.031986,
0.035492,
0.054877
],
[
-0.005347,
0.011248,
-0.000475
],
[
0.011576,
0.004245,
-0.009643
],
[
-0.005896,
0.013505,
0.001007
],
[
-0.019562,
0.007028,
-0.006818
],
[
0.009079,
-0.003455,
0.036127
],
[
-0.012744,
-0.020064,
-0.013938
],
[
-0.002162,
0.010458,
-0.000437
],
[
-0.004004,
0.002812,
0.002713
],
[
-0.012511,
0.014741,
0.012506
],
[
-0.019764,
0.044372,
-0.005904
],
[
-0.005702,
-0.01326,
-0.010018
],
[
0.042639,
-0.091592,
0.102878
],
[
-0.003924,
0.003269,
-0.006132
],
[
-0.014402,
0.023689,
-0.013495
],
[
0.002445,
0.011445,
-0.023421
],
[
-0.01952,
0.021328,
0.015492
],
[
0.015552,
0.006967,
0.028335
],
[
0.007855,
-0.021135,
-0.032004
],
[
-0.011881,
0.007349,
-0.013078
],
[
0.011671,
0.018713,
-0.018714
],
[
-0.026873,
0.013111,
0.003586
],
[
-0.01263,
-0.001462,
0.012645
],
[
-0.027189,
-0.008553,
0.005144
],
[
-0.022473,
0.036359,
0.044125
],
[
-0.021248,
0.017397,
-0.038038
],
[
-0.013176,
-0.001874,
0.000251
],
[
-0.028128,
0.016966,
-0.000056
],
[
-0.00659,
-0.026884,
0.014397
],
[
-0.021039,
0.029384,
-0.005803
],
[
0.001746,
-0.023943,
-0.018304
],
[
-0.005865,
0.021179,
-0.012346
],
[
-0.015165,
-0.008883,
-0.000212
],
[
0.032667,
-0.047895,
-0.002542
],
[
-0.00287,
0.038749,
0.020013
],
[
0.003559,
0.016567,
0.009629
],
[
-0.006845,
-0.021825,
-0.021284
],
[
-0.0077,
0.008651,
-0.018615
],
[
0.000222,
0.004599,
-0.008747
],
[
0.001187,
-0.002469,
-0.007182
],
[
-0.082353,
-0.035553,
-0.03404
],
[
0.072175,
0.036948,
-0.020238
],
[
-0.011378,
-0.006826,
0.011455
],
[
-0.003299,
0.016504,
0.014927
],
[
0.015045,
0.005552,
0.001368
],
[
0.002778,
0.019717,
-0.017622
],
[
-0.018586,
-0.003695,
-0.028727
],
[
0.002447,
-0.00109,
-0.031803
],
[
-0.007774,
0.006996,
-0.011559
],
[
-0.008366,
-0.021736,
0.011135
],
[
-0.030122,
0.043386,
0.033001
]
] |
[] | null | null | null | null | null | null | 0.834265
| 0.038577
| null |
CO_1668733385131861701366474
|
166873338513186170136647423858559649921681166892286510720208889883114924287680181319014879238552815471278963664955756508355279756117069103418860201343503
|
9844288274050922447273973313072873582189107385687964333096088311403193429091534701831472188556471985589625985635502791157968864955531959270100786721468102
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.49873,
-0.10875,
8.4187
],
[
2.86754,
6.60275,
8.5864
],
[
8.72492,
3.04052,
8.43581
],
[
8.9577,
9.08561,
8.46774
],
[
5.15638,
6.07585,
2.82726
],
[
5.19117,
0.04521,
2.80203
],
[
-0.01297,
3.01991,
2.81853
],
[
0.03172,
9.07327,
2.8359
],
[
6.94199,
3.0651,
2.75699
],
[
6.9952,
9.1059,
2.81177
],
[
1.7492,
0.01428,
2.72618
],
[
1.67333,
6.04672,
2.71457
],
[
1.81681,
3.06318,
8.4812
],
[
7.0273,
0.03281,
8.50672
],
[
6.78975,
6.12366,
8.50997
],
[
8.73098,
0.05159,
2.54465
],
[
8.63256,
6.06442,
2.52713
],
[
3.47851,
3.0326,
2.57811
],
[
3.49265,
9.09116,
2.57655
],
[
0.08281,
-0.00564,
8.69993
],
[
-0.18192,
6.00505,
8.66863
],
[
5.18433,
3.10236,
8.74534
],
[
5.35542,
9.14686,
8.71642
],
[
-0.13906,
5.03707,
-0.00441
],
[
0.021,
11.10127,
0.00506
],
[
5.21004,
2.01495,
-0.00555
],
[
5.29959,
8.18492,
0.07592
],
[
1.61955,
4.9934,
11.25388
],
[
1.75067,
10.99844,
11.21503
],
[
6.93815,
2.04719,
11.23694
],
[
7.05035,
8.09319,
11.25564
],
[
6.82433,
5.09199,
-0.0183
],
[
7.0177,
11.1048,
0.05076
],
[
1.78841,
1.99928,
-0.01027
],
[
1.87467,
7.99749,
-0.00841
],
[
1.72455,
3.0221,
5.51263
],
[
1.70776,
9.10139,
5.66569
],
[
6.95675,
5.99839,
5.50415
],
[
6.95457,
0.02639,
5.5192
],
[
6.96093,
3.03097,
5.74143
],
[
7.03804,
9.00792,
5.82858
],
[
1.77379,
6.03318,
5.64882
],
[
1.76705,
0.05014,
5.67912
],
[
-0.87551,
1.55188,
5.62741
],
[
-0.84709,
7.55916,
5.58239
],
[
4.33379,
4.60894,
5.70782
],
[
4.39059,
10.60842,
5.58805
],
[
9.57806,
4.51954,
5.62619
],
[
-0.88168,
10.57407,
5.60382
],
[
4.34019,
1.50684,
5.61112
],
[
4.39013,
7.56988,
5.6147
],
[
3.50578,
3.07012,
4.49201
],
[
3.54323,
9.17706,
4.48832
],
[
8.70916,
6.04357,
4.44683
],
[
8.71047,
12.07812,
4.46632
],
[
5.20758,
3.02709,
6.82116
],
[
5.26222,
9.04472,
6.81742
],
[
0.0114,
6.0421,
6.76159
],
[
0.02354,
-0.00262,
6.77764
],
[
3.46031,
0.14291,
4.41466
],
[
3.47224,
6.10114,
4.46274
],
[
8.69141,
3.06331,
4.49587
],
[
8.673,
9.11865,
4.49619
],
[
5.21104,
12.05538,
6.70208
],
[
5.25366,
6.10317,
6.71287
],
[
0.01435,
3.06501,
6.75547
],
[
0.00858,
9.10614,
6.65797
],
[
0.82536,
1.49067,
4.47157
],
[
0.82804,
7.53794,
4.45498
],
[
6.04765,
4.51435,
4.48626
],
[
5.96139,
10.58599,
4.52755
],
[
7.87098,
1.49023,
6.77464
],
[
7.93119,
7.52908,
6.80297
],
[
2.61722,
4.57581,
6.76796
],
[
2.81544,
10.64119,
6.5951
],
[
6.12164,
1.53531,
4.48621
],
[
6.13262,
7.57201,
4.51609
],
[
0.89095,
4.53141,
4.45299
],
[
0.91244,
10.56558,
4.49398
],
[
2.60073,
1.53697,
6.76268
],
[
2.63144,
7.62097,
6.59922
],
[
7.80775,
4.55019,
6.76415
],
[
7.83987,
10.58015,
6.77972
],
[
8.73005,
3.07166,
11.23215
],
[
0.0395,
9.10729,
0.00371
],
[
5.23474,
0.03867,
0.03536
],
[
5.08851,
6.15421,
0.0199
],
[
8.71953,
1.83178,
1.8674
],
[
8.78806,
7.84685,
1.88786
],
[
3.46425,
4.80083,
1.87642
],
[
3.51124,
10.85229,
1.86227
],
[
0.0159,
1.79494,
9.36462
],
[
0.10037,
7.7159,
9.39912
],
[
4.96817,
4.89128,
9.37442
],
[
5.27176,
10.90664,
9.41906
],
[
1.9302,
2.18351,
1.8632
],
[
1.96577,
8.2032,
1.88431
],
[
7.05595,
5.2333,
1.86024
],
[
7.14767,
11.28793,
1.92257
],
[
6.76991,
2.22198,
9.37204
],
[
6.92915,
8.30646,
9.39377
],
[
1.3517,
5.12895,
9.40196
],
[
1.59634,
11.24102,
9.40202
],
[
4.99415,
2.13229,
1.86533
],
[
5.05254,
8.20718,
1.94182
],
[
-0.31597,
5.0884,
1.86313
],
[
-0.21859,
11.16635,
1.87362
],
[
3.72931,
2.03957,
9.37331
],
[
3.94468,
8.2491,
9.51669
],
[
8.74574,
5.14271,
9.37969
],
[
8.97078,
11.20714,
9.38966
],
[
1.75046,
0.04058,
0.22874
],
[
1.64372,
6.05744,
0.27265
],
[
6.93742,
3.09403,
0.20445
],
[
7.01984,
9.15327,
0.32841
],
[
6.88353,
6.11335,
11.0252
],
[
7.01889,
0.07687,
11.03822
],
[
1.78547,
3.05986,
11.00721
],
[
1.80363,
9.06523,
11.09258
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__03_20"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_4781794536084253022577696
|
4781794536084253022577696938928450557804048484644238400248143517868976857592468200610337855217436363023909349313018082612127155633845506757074142132843251
| 2025-04-16T18:02:06
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.35532
|
[
[
0.010267,
0.024044,
0.000905
],
[
-0.173637,
0.680663,
-0.101108
],
[
0.016616,
0.018137,
0.009787
],
[
-0.071716,
-0.013515,
0.004497
],
[
0.012736,
-0.011582,
0.000132
],
[
0.012773,
-0.009796,
0.013325
],
[
0.000807,
0.005189,
-0.001129
],
[
-0.024769,
-0.00652,
-0.007894
],
[
0.006644,
-0.012305,
0.005131
],
[
-0.017544,
-0.020824,
-0.022666
],
[
-0.004781,
0.001909,
0.017772
],
[
0.015103,
-0.00168,
0.030601
],
[
0.008963,
-0.00373,
0.00135
],
[
-0.004976,
0.000005,
0.00019
],
[
0.031256,
-0.026104,
-0.016633
],
[
-0.000943,
-0.012595,
-0.003739
],
[
0.02043,
-0.008983,
0.008415
],
[
0.004485,
-0.005669,
-0.012553
],
[
-0.001683,
-0.008034,
-0.028903
],
[
-0.013012,
0.002561,
-0.001982
],
[
0.108279,
0.040328,
0.026619
],
[
0.007154,
-0.010278,
-0.002442
],
[
-0.056742,
-0.038796,
0.003738
],
[
0.050302,
0.022305,
0.006612
],
[
0.005113,
-0.024024,
-0.001203
],
[
0.005534,
-0.0097,
0.004325
],
[
-0.057948,
-0.039287,
-0.036835
],
[
0.051916,
0.003633,
-0.002165
],
[
-0.026627,
0.029017,
0.012298
],
[
0.008082,
-0.01136,
0.000548
],
[
-0.032041,
-0.025899,
-0.007083
],
[
0.03229,
-0.016154,
0.009464
],
[
0.006525,
-0.023368,
-0.015421
],
[
-0.000822,
0.004354,
0.014734
],
[
-0.002696,
-0.015147,
0.006946
],
[
0.002432,
-0.007496,
-0.009356
],
[
0.005819,
-0.018299,
-0.048005
],
[
0.004806,
0.009446,
-0.009599
],
[
-0.00505,
-0.013941,
0.001174
],
[
0.013823,
-0.003883,
0.003878
],
[
-0.01586,
0.013984,
-0.027284
],
[
0.011382,
-0.000496,
0.061871
],
[
0.006575,
-0.023657,
0.020782
],
[
0.015268,
-0.001749,
0.001329
],
[
-0.002374,
0.007874,
0.024261
],
[
0.00995,
-0.006698,
-0.004357
],
[
-0.014287,
-0.018189,
0.006596
],
[
0.010385,
0.004044,
0.005861
],
[
0.031075,
-0.015493,
0.008041
],
[
0.013072,
-0.007484,
0.008897
],
[
-0.012342,
-0.015702,
0.011856
],
[
-0.00089,
-0.020158,
-0.00999
],
[
0.001811,
-0.039355,
-0.03592
],
[
0.011066,
0.001861,
0.003095
],
[
0.00795,
0.000703,
0.004585
],
[
0.006233,
-0.002266,
-0.000758
],
[
-0.010313,
0.006424,
-0.003572
],
[
-0.001283,
-0.001967,
0.01615
],
[
-0.004358,
-0.004158,
-0.004331
],
[
0.011198,
-0.039287,
0.031018
],
[
-0.004419,
-0.011355,
0.016762
],
[
0.005174,
-0.002556,
0.002379
],
[
0.002756,
-0.002142,
-0.000914
],
[
0.016841,
0.017392,
0.0196
],
[
0.014093,
-0.006008,
-0.004473
],
[
0.008358,
-0.008507,
-0.003156
],
[
-0.015026,
0.005218,
0.035604
],
[
0.006592,
-0.005082,
0.006413
],
[
-0.003727,
0.018118,
0.019749
],
[
0.002751,
-0.004548,
-0.000064
],
[
0.046943,
-0.012967,
-0.014932
],
[
0.013878,
0.003647,
0.001374
],
[
-0.011676,
0.007374,
-0.015804
],
[
0.008377,
-0.031143,
-0.00636
],
[
-0.065503,
-0.047711,
0.048625
],
[
0.005996,
-0.011586,
0.005158
],
[
-0.005894,
-0.005825,
-0.012739
],
[
-0.000774,
-0.002621,
0.012436
],
[
-0.004343,
-0.008131,
-0.006307
],
[
0.005766,
-0.017798,
0.001054
],
[
-0.015832,
0.013683,
0.005205
],
[
0.010554,
-0.003546,
0.000588
],
[
-0.004008,
0.003272,
-0.002159
],
[
0.000401,
0.000211,
0.008301
],
[
-0.028221,
0.000872,
-0.000727
],
[
-0.002681,
-0.004854,
0.001651
],
[
0.03201,
-0.023436,
0.0115
],
[
0.00826,
-0.012396,
-0.00159
],
[
-0.01603,
-0.01735,
-0.00956
],
[
0.002627,
-0.002092,
0.008269
],
[
-0.002991,
0.013235,
0.012766
],
[
0.007347,
-0.007596,
-0.00462
],
[
0.006977,
0.06607,
0.016596
],
[
0.036373,
-0.016259,
0.003059
],
[
-0.003513,
-0.021143,
-0.006887
],
[
-0.007682,
-0.001631,
0.004676
],
[
-0.027348,
-0.012539,
-0.006041
],
[
0.016239,
-0.01478,
0.002226
],
[
0.011312,
-0.019764,
-0.011391
],
[
0.009209,
0.00097,
-0.005518
],
[
-0.049896,
-0.034093,
-0.007129
],
[
0.04682,
-0.026167,
0.021551
],
[
-0.003144,
-0.020731,
-0.006039
],
[
0.005538,
-0.016812,
0.007433
],
[
-0.018281,
-0.027286,
-0.029622
],
[
0.020635,
0.005051,
-0.012238
],
[
0.005736,
-0.003562,
-0.002773
],
[
0.005091,
0.000111,
0.003774
],
[
-0.128839,
0.025912,
-0.046257
],
[
0.06075,
0.035478,
-0.009148
],
[
0.003017,
-0.01758,
0.00046
],
[
0.001688,
0.005582,
-0.001758
],
[
0.025316,
0.015061,
-0.009455
],
[
0.004569,
-0.01158,
0.007416
],
[
-0.026071,
-0.023031,
-0.03117
],
[
0.010276,
-0.018263,
-0.011099
],
[
-0.005645,
-0.002802,
-0.011137
],
[
0.0042,
-0.019173,
0.015461
],
[
-0.042348,
0.038339,
0.019127
]
] |
[] | null | null | null | null | null | null | 0.7097
| 0.033234
| null |
CO_9675024184333997357376009
|
9675024184333997357376009406839047875400230955133595249842294046127022788348176296697669668475946975572929489924180959531573060250635684760714567363963922
|
11591686900504228986887594427602252333619537735492586158722882747861756261613332234338468050829047275129457570265239308927240856755537335597860585508824410
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.48696,
-0.03067,
8.4336
],
[
1.98131,
8.29816,
8.64464
],
[
8.71967,
3.00652,
8.44215
],
[
8.87439,
9.10393,
8.41509
],
[
5.16413,
6.06039,
2.83073
],
[
5.17553,
0.02892,
2.78507
],
[
-0.02681,
3.00487,
2.82251
],
[
0.03412,
9.07869,
2.8115
],
[
6.92584,
3.04651,
2.75232
],
[
7.00039,
9.10602,
2.82172
],
[
1.77767,
0.02285,
2.70269
],
[
1.67033,
6.02443,
2.74266
],
[
1.84119,
3.18704,
8.47733
],
[
7.00644,
-0.00435,
8.49862
],
[
6.78707,
6.13416,
8.52194
],
[
8.716,
0.0531,
2.54042
],
[
8.65693,
6.05668,
2.53356
],
[
3.44982,
3.04614,
2.53696
],
[
3.51615,
9.05843,
2.61748
],
[
0.1065,
-0.03884,
8.70655
],
[
-0.13361,
5.95941,
8.68296
],
[
5.2009,
3.0771,
8.71756
],
[
5.33748,
9.08811,
8.76329
],
[
-0.11687,
5.01298,
-0.01187
],
[
0.02518,
11.12263,
0.01378
],
[
5.18818,
2.03083,
-0.01583
],
[
5.3856,
8.02942,
0.09263
],
[
1.69881,
5.07115,
11.22858
],
[
1.74129,
10.914,
11.18651
],
[
6.93016,
2.02289,
11.22774
],
[
7.05643,
8.09165,
11.28044
],
[
6.90233,
5.04916,
0.0073
],
[
6.97949,
11.10011,
0.04137
],
[
1.80419,
1.99786,
-0.04489
],
[
1.78714,
7.98273,
0.04418
],
[
1.72447,
3.00142,
5.4912
],
[
1.73242,
9.09184,
5.54694
],
[
6.98028,
5.99061,
5.50107
],
[
6.95123,
12.09855,
5.50854
],
[
6.97433,
3.02402,
5.73536
],
[
7.02508,
8.99488,
5.81788
],
[
1.80659,
6.01294,
5.72127
],
[
1.79308,
0.03708,
5.6941
],
[
-0.86991,
1.53091,
5.6301
],
[
-0.81191,
7.55851,
5.5801
],
[
4.35052,
4.5886,
5.69124
],
[
4.38851,
10.60908,
5.62459
],
[
-0.85624,
4.49459,
5.61936
],
[
-0.87747,
10.55948,
5.63328
],
[
4.34131,
1.50726,
5.57589
],
[
4.41611,
7.51955,
5.68429
],
[
3.50708,
3.0566,
4.44442
],
[
3.49903,
9.19766,
4.53419
],
[
8.71817,
6.04471,
4.44915
],
[
8.71823,
12.06196,
4.46073
],
[
5.21143,
3.00189,
6.79517
],
[
5.27453,
9.02394,
6.85853
],
[
0.02726,
6.04906,
6.77358
],
[
0.03236,
12.05552,
6.7885
],
[
3.45086,
0.12858,
4.40379
],
[
3.47612,
6.10975,
4.48807
],
[
8.68666,
3.05025,
4.49743
],
[
8.70315,
9.11616,
4.51196
],
[
5.21821,
-0.03073,
6.69233
],
[
5.30767,
6.06242,
6.68482
],
[
0.00909,
3.05369,
6.75717
],
[
0.15553,
9.07742,
6.70724
],
[
0.82283,
1.46513,
4.46513
],
[
0.82059,
7.52539,
4.43607
],
[
6.05156,
4.50556,
4.47972
],
[
5.95171,
10.56967,
4.53662
],
[
7.86809,
1.46754,
6.76616
],
[
7.95242,
7.53836,
6.79505
],
[
2.61012,
4.48193,
6.66615
],
[
2.84207,
10.63738,
6.6613
],
[
6.11957,
1.51897,
4.46308
],
[
6.12901,
7.58647,
4.52426
],
[
0.88208,
4.52666,
4.45641
],
[
0.96491,
10.49663,
4.52623
],
[
2.60416,
1.53396,
6.75121
],
[
2.5831,
7.71442,
6.53904
],
[
7.82251,
4.53248,
6.76484
],
[
7.85496,
10.56804,
6.78176
],
[
10.42663,
3.04442,
-0.05785
],
[
0.04508,
9.11782,
0.09463
],
[
5.21329,
0.04009,
-0.00689
],
[
5.15311,
6.08657,
0.16652
],
[
8.71597,
1.82904,
1.85942
],
[
8.78256,
7.84791,
1.90857
],
[
3.45594,
4.81613,
1.8714
],
[
3.51263,
10.78915,
1.83028
],
[
0.06911,
1.77409,
9.33432
],
[
-0.0804,
7.727,
9.42486
],
[
5.14266,
4.80686,
9.43285
],
[
5.21954,
10.87496,
9.41227
],
[
1.90662,
2.17901,
1.8334
],
[
1.98964,
8.18998,
1.90401
],
[
7.09352,
5.20803,
1.89097
],
[
7.13139,
11.28348,
1.91442
],
[
6.75769,
2.16194,
9.36215
],
[
6.95598,
8.32172,
9.42141
],
[
1.47541,
5.3061,
9.40187
],
[
1.59801,
11.03832,
9.32997
],
[
4.96175,
2.12051,
1.84956
],
[
5.06459,
8.19501,
1.94792
],
[
-0.30685,
5.06355,
1.85715
],
[
-0.19908,
11.20484,
1.8886
],
[
3.70935,
2.08504,
9.36349
],
[
4.01143,
8.0126,
9.51762
],
[
8.77311,
5.11716,
9.37388
],
[
8.96753,
11.20146,
9.39626
],
[
1.79545,
0.0189,
0.18597
],
[
1.63146,
6.04454,
0.27827
],
[
6.93133,
3.06157,
0.2363
],
[
7.01748,
9.13671,
0.31404
],
[
6.91289,
6.12469,
11.04661
],
[
7.01358,
0.04478,
11.03805
],
[
1.76277,
3.10124,
10.97983
],
[
1.8195,
8.96285,
10.99977
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__01_36"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_1025683140931101531999353
|
10256831409311015319993530395445878680495317400015008315399464012620739728540136811373398554953963129663748378872353615164231420519916171454960102974814826
| 2025-04-16T21:29:37
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -240.826548
|
[
[
0,
0.038999,
0
],
[
0,
0.038999,
0
],
[
0,
-0.038999,
0
],
[
0,
-0.038999,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.027564,
-0.024313
],
[
0,
0.027564,
-0.024313
],
[
0,
0.027564,
0.024313
],
[
0,
0.027564,
0.024313
],
[
0,
-0.027564,
0.024313
],
[
0,
-0.027564,
0.024313
],
[
0,
-0.027564,
-0.024313
],
[
0,
-0.027564,
-0.024313
],
[
0,
-0.117088,
0
],
[
0,
-0.117088,
0
],
[
0,
0.117088,
0
],
[
0,
0.117088,
0
],
[
0,
0.002894,
0.037994
],
[
0,
0.002894,
0.037994
],
[
0,
0.002894,
-0.037994
],
[
0,
0.002894,
-0.037994
],
[
0,
-0.002894,
-0.037994
],
[
0,
-0.002894,
-0.037994
],
[
0,
-0.002894,
0.037994
],
[
0,
-0.002894,
0.037994
],
[
0,
0.047613,
0.006361
],
[
0,
0.047613,
0.006361
],
[
0,
0.047613,
-0.006361
],
[
0,
0.047613,
-0.006361
],
[
0,
-0.047613,
-0.006361
],
[
0,
-0.047613,
-0.006361
],
[
0,
-0.047613,
0.006361
],
[
0,
-0.047613,
0.006361
]
] |
[] | null | null | null | null | null | null | 0.117088
| 0.044653
| null |
CO_2854728588096917982130135
|
2854728588096917982130135897849192240894897129080500233316600500840522253289201226904362275272680274562888988105994432695200026547104818878749959869849265
|
5919532457494269477389179270574191069842103723542743665409199470848762358575965131633592240731274623621397333574041711200958620460778780230123731168098008
|
[
[
3.056396878,
0,
0
],
[
0,
10.257337749,
0
],
[
0,
0,
12.778600338
]
] |
[
[
0,
5.34096,
3.19465
],
[
1.5282,
0.21229,
3.19465
],
[
0,
4.91638,
9.58395
],
[
1.5282,
10.04505,
9.58395
],
[
0,
0,
0
],
[
1.5282,
5.12867,
0
],
[
0,
0,
6.3893
],
[
1.5282,
5.12867,
6.3893
],
[
0,
2.74145,
1.39907
],
[
1.5282,
7.87012,
1.39907
],
[
0,
2.74145,
4.99023
],
[
1.5282,
7.87012,
4.99023
],
[
0,
7.51589,
11.37953
],
[
1.5282,
2.38722,
11.37953
],
[
0,
7.51589,
7.78837
],
[
1.5282,
2.38722,
7.78837
],
[
0,
1.94731,
3.19465
],
[
1.5282,
7.07598,
3.19465
],
[
0,
8.31003,
9.58395
],
[
1.5282,
3.18136,
9.58395
],
[
0,
6.67407,
5.73102
],
[
1.5282,
1.54541,
5.73102
],
[
0,
6.67407,
0.65828
],
[
1.5282,
1.54541,
0.65828
],
[
0,
3.58326,
7.04758
],
[
1.5282,
8.71193,
7.04758
],
[
0,
3.58326,
12.12032
],
[
1.5282,
8.71193,
12.12032
],
[
0,
9.2344,
1.75054
],
[
1.5282,
4.10574,
1.75054
],
[
0,
9.2344,
4.63876
],
[
1.5282,
4.10574,
4.63876
],
[
0,
1.02293,
11.02806
],
[
1.5282,
6.1516,
11.02806
],
[
0,
1.02293,
8.13984
],
[
1.5282,
6.1516,
8.13984
]
] |
[
true,
true,
true
] |
Ca4Fe12O20
|
CaFe3O5
|
A5B3C
|
[
"Ca",
"Fe",
"O"
] |
[
0.1111111111111111,
0.3333333333333333,
0.5555555555555556
] |
[
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe3O5__x1_5"
] | null |
data/MD/0175/MD_3853720025582453912220175.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "4*1 12*3 20*1", "PREC": "medium", "IBRION": "2", "NSW": "100", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "LORBIT": "11", "NEDOS": "602", "LMAXMIX": "4", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "LDAUU": "0 6 0", "LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 8 2 2 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "385372002558245391222017546068700276699842407234642097451907451934660381631927765794745618133988271026465829149385827305167141860390329625400178979874437", "id": "MD_3853720025582453912220175"}
|
PO_1026204681042024894762887
|
1026204681042024894762887226938978521118794072026179313680402968765137362115091514204747532053124870823221096875379590588500468221159906103207774781793683
| 2025-04-16T19:56:48
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.824519
|
[
[
-0.001621,
0.000324,
0.002426
],
[
-0.070345,
0.137181,
-0.006944
],
[
-0.004359,
-0.003762,
0.002208
],
[
-0.006985,
0.002218,
0.001355
],
[
0.004943,
-0.005584,
-0.000853
],
[
0.000539,
-0.002738,
-0.006021
],
[
-0.002843,
-0.001703,
0.002439
],
[
-0.004828,
0.002623,
-0.002424
],
[
0.002215,
-0.00615,
-0.001385
],
[
0.000526,
0.001171,
-0.002202
],
[
-0.001115,
-0.002802,
-0.005382
],
[
0.003062,
0.004209,
0.001688
],
[
0.004514,
0.008577,
-0.000793
],
[
-0.004408,
-0.003726,
0.007409
],
[
0.001914,
0.001357,
-0.001865
],
[
-0.000521,
-0.001824,
0.00016
],
[
0.003582,
0.000768,
0.002258
],
[
-0.000609,
0.000598,
-0.001795
],
[
-0.004055,
0.002121,
0.000547
],
[
0.003044,
-0.008345,
0.002345
],
[
0.003809,
0.002374,
0.003855
],
[
0.003412,
-0.004353,
-0.004809
],
[
0.000851,
-0.000566,
0.001193
],
[
-0.001173,
-0.000445,
0.002168
],
[
-0.003448,
0.001116,
0.002312
],
[
-0.000425,
-0.001494,
0.000893
],
[
0.007676,
-0.007071,
-0.002164
],
[
-0.001817,
0.007317,
-0.002139
],
[
0.001409,
-0.006892,
-0.000363
],
[
0.001397,
-0.007864,
0.001725
],
[
0.000608,
0.003449,
0.003779
],
[
0.006742,
-0.007303,
0.002073
],
[
-0.001479,
0.002551,
0.001763
],
[
-0.002215,
-0.006344,
-0.005342
],
[
-0.011231,
0.003853,
0.001604
],
[
-0.000311,
0.001393,
-0.000107
],
[
0.003986,
-0.000849,
-0.014198
],
[
0.000788,
0.000251,
-0.001956
],
[
-0.0034,
-0.001077,
-0.001811
],
[
0.002621,
0.002722,
0.000401
],
[
-0.002639,
-0.000939,
-0.001001
],
[
-0.001148,
0.000573,
0.006254
],
[
0.002948,
-0.003953,
0.000704
],
[
-0.000457,
0.001574,
0.002289
],
[
0.003288,
0.002129,
0.000561
],
[
-0.000757,
-0.001429,
0.001005
],
[
-0.004122,
-0.005293,
0.001352
],
[
0.000316,
0.001577,
0.003314
],
[
0.000618,
-0.003036,
0.002919
],
[
-0.000786,
-0.001837,
-0.003881
],
[
0.000008,
-0.003064,
0.004469
],
[
-0.001596,
-0.001796,
-0.002446
],
[
-0.001797,
-0.001905,
0.002274
],
[
-0.003218,
0.000904,
-0.001514
],
[
0.000813,
0.000654,
0.001072
],
[
-0.000038,
-0.005098,
-0.001433
],
[
0.000573,
-0.002656,
0.004529
],
[
-0.003953,
0.00234,
-0.001254
],
[
0.000764,
-0.001261,
-0.000926
],
[
0.002196,
0.001655,
-0.000274
],
[
-0.001243,
0.001946,
0.005941
],
[
-0.000377,
-0.002051,
0.00209
],
[
0.001673,
0.005858,
0.000823
],
[
0.004731,
0.000297,
-0.004709
],
[
0.000269,
-0.002874,
-0.002251
],
[
-0.002053,
-0.002359,
-0.001181
],
[
0.007445,
0.005159,
0.002111
],
[
-0.001334,
-0.002056,
0.003341
],
[
-0.003397,
0.000671,
-0.000864
],
[
-0.000647,
-0.001328,
-0.000865
],
[
0.00518,
-0.0015,
0.002679
],
[
-0.000449,
-0.002991,
-0.005076
],
[
-0.000365,
0.003537,
-0.002329
],
[
0.000606,
-0.004976,
-0.005599
],
[
0.001716,
0.000478,
0.004536
],
[
0.002239,
-0.003268,
0.001117
],
[
-0.002596,
0.001148,
0.001879
],
[
-0.002641,
-0.003778,
0.001854
],
[
0.000426,
-0.0019,
0.004929
],
[
0.000811,
-0.00201,
-0.00296
],
[
-0.00295,
0.006982,
-0.003338
],
[
0.000164,
-0.001501,
-0.001796
],
[
0.002515,
0.003627,
-0.005068
],
[
0.00247,
-0.002396,
-0.008646
],
[
0.002499,
-0.000207,
0.008235
],
[
0.002309,
0.000809,
0.000306
],
[
0.021657,
-0.003119,
0.008896
],
[
-0.000733,
-0.002649,
-0.001418
],
[
0.003894,
-0.002669,
0.000269
],
[
-0.018885,
0.001251,
0.001027
],
[
0.01131,
-0.010113,
-0.001555
],
[
0.004338,
-0.00067,
0.000299
],
[
-0.00841,
0.006215,
0.000433
],
[
0.009353,
-0.00455,
0.007148
],
[
-0.001988,
-0.004637,
-0.00299
],
[
-0.008103,
-0.004805,
-0.003424
],
[
0.006131,
-0.001099,
0.002923
],
[
-0.006108,
-0.000381,
-0.000037
],
[
0.006522,
-0.000162,
0.00268
],
[
-0.005265,
-0.003958,
-0.003192
],
[
0.005304,
0.003682,
0.003584
],
[
-0.004855,
0.002011,
0.002002
],
[
0.005058,
-0.01431,
-0.006672
],
[
-0.004542,
0.002567,
-0.000101
],
[
0.008315,
-0.010518,
0.002826
],
[
-0.00745,
-0.010542,
-0.006437
],
[
0.005589,
0.0096,
0.004478
],
[
-0.001499,
0.005629,
-0.00146
],
[
0.011896,
-0.029088,
0.003455
],
[
-0.010404,
0.000034,
-0.004437
],
[
0.009315,
0.000225,
-0.002517
],
[
0.012176,
0.004401,
-0.003899
],
[
0.002427,
-0.00156,
0.001281
],
[
-0.001452,
-0.000445,
0.002196
],
[
0.009978,
-0.007992,
-0.000079
],
[
0.003591,
-0.000714,
0.003075
],
[
0.003882,
0.001177,
0.0027
],
[
-0.005899,
0.003283,
-0.003476
],
[
0.00639,
-0.005828,
-0.002803
]
] |
[] | null | null | null | null | null | null | 0.154322
| 0.007783
| null |
CO_5639969538256598245523193
|
5639969538256598245523193573620489401719114638417548856783789270296004364280382098760698547437453833956135184908016951784308670778119024804502804761127066
|
3056299632243627174978784040408925493514933157611168821430510639476561914204572268124079597729549882218319563313572831302745759178961324500304830617061358
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.50892,
-0.04028,
8.41967
],
[
2.26889,
7.30566,
8.73704
],
[
8.71364,
3.02085,
8.42588
],
[
8.9306,
9.09706,
8.41832
],
[
5.15089,
6.06637,
2.81768
],
[
5.19125,
0.0381,
2.79859
],
[
-0.01782,
3.01052,
2.82004
],
[
0.03699,
9.0681,
2.83275
],
[
6.93612,
3.06171,
2.75687
],
[
6.99908,
9.10641,
2.81658
],
[
1.77402,
0.00322,
2.71737
],
[
1.67257,
6.04428,
2.71806
],
[
1.8288,
3.12953,
8.47624
],
[
7.0226,
0.01231,
8.49757
],
[
6.77077,
6.1469,
8.51703
],
[
8.72434,
0.05012,
2.542
],
[
8.64406,
6.06658,
2.51494
],
[
3.45917,
3.03371,
2.55929
],
[
3.49671,
9.07395,
2.62234
],
[
0.09293,
-0.0025,
8.71362
],
[
-0.22657,
5.95512,
8.65774
],
[
5.20301,
3.0834,
8.73094
],
[
5.36172,
9.13487,
8.72367
],
[
-0.13656,
5.00681,
0.00254
],
[
0.01206,
11.13676,
0.01006
],
[
5.20747,
2.04331,
-0.00156
],
[
5.36484,
8.11124,
0.10643
],
[
1.60325,
5.01265,
11.24221
],
[
1.81788,
10.96787,
11.19462
],
[
6.93889,
2.03657,
11.23796
],
[
7.03668,
8.11533,
11.26658
],
[
6.85843,
5.0758,
-0.00567
],
[
6.99803,
11.10252,
0.0477
],
[
1.78635,
1.99024,
-0.01627
],
[
1.79628,
8.05292,
-0.00335
],
[
1.7229,
3.01117,
5.4995
],
[
1.72148,
9.11073,
5.61394
],
[
6.96571,
6.001,
5.49655
],
[
6.94738,
12.10491,
5.51425
],
[
6.96756,
3.03242,
5.73464
],
[
7.02209,
9.0057,
5.81038
],
[
1.78346,
6.01222,
5.66067
],
[
1.77869,
0.04716,
5.70537
],
[
-0.87128,
1.54272,
5.62662
],
[
-0.82982,
7.5582,
5.55493
],
[
4.33997,
4.59625,
5.70049
],
[
4.38112,
10.62033,
5.61461
],
[
-0.86758,
4.50149,
5.61006
],
[
-0.89533,
10.57333,
5.61876
],
[
4.34558,
1.51109,
5.59376
],
[
4.40474,
7.5382,
5.64993
],
[
3.50792,
3.05636,
4.46522
],
[
3.46878,
9.17848,
4.54389
],
[
8.70118,
6.04475,
4.43446
],
[
8.71791,
12.07262,
4.46302
],
[
5.21048,
3.01848,
6.80686
],
[
5.25798,
9.04371,
6.82573
],
[
0.01665,
6.05021,
6.76102
],
[
0.02261,
12.06682,
6.79119
],
[
3.46355,
0.12411,
4.41757
],
[
3.46776,
6.11017,
4.47315
],
[
8.68813,
3.05723,
4.4916
],
[
8.68522,
9.12124,
4.49169
],
[
5.22598,
12.06452,
6.70553
],
[
5.2803,
6.0853,
6.68736
],
[
0.00869,
3.05948,
6.75326
],
[
0.09283,
9.08928,
6.63546
],
[
0.82686,
1.46792,
4.47034
],
[
0.8093,
7.50489,
4.42762
],
[
6.04306,
4.51381,
4.47986
],
[
5.95232,
10.57525,
4.53355
],
[
7.87043,
1.48207,
6.76577
],
[
7.93611,
7.54009,
6.78536
],
[
2.60098,
4.51872,
6.69146
],
[
2.8409,
10.66583,
6.6409
],
[
6.12277,
1.53056,
4.47083
],
[
6.11753,
7.58572,
4.50827
],
[
0.88527,
4.52707,
4.44579
],
[
0.96362,
10.4964,
4.53619
],
[
2.60413,
1.54438,
6.76085
],
[
2.56863,
7.70359,
6.55759
],
[
7.81447,
4.54744,
6.76046
],
[
7.84988,
10.57088,
6.78369
],
[
10.43118,
3.06997,
-0.01092
],
[
0.07254,
9.09003,
0.03418
],
[
5.23383,
0.03305,
0.02993
],
[
5.11397,
6.12403,
0.09974
],
[
8.71845,
1.82896,
1.8658
],
[
8.78838,
7.85771,
1.89524
],
[
3.4462,
4.79684,
1.87338
],
[
3.53462,
10.80567,
1.84736
],
[
0.02447,
1.80141,
9.35953
],
[
0.01019,
7.68466,
9.36161
],
[
5.10203,
4.83138,
9.41753
],
[
5.24508,
10.8969,
9.41605
],
[
1.9164,
2.16049,
1.85409
],
[
2.00736,
8.22688,
1.89898
],
[
7.07216,
5.22506,
1.87502
],
[
7.14124,
11.28349,
1.92171
],
[
6.77183,
2.17949,
9.37187
],
[
6.96031,
8.33285,
9.40353
],
[
1.38929,
5.22507,
9.37541
],
[
1.61806,
11.22665,
9.38741
],
[
4.98,
2.13024,
1.86068
],
[
5.0496,
8.21167,
1.95654
],
[
-0.30301,
5.07717,
1.86669
],
[
-0.20743,
11.17531,
1.88951
],
[
3.72266,
2.0735,
9.37815
],
[
4.09765,
8.07203,
9.5482
],
[
8.72843,
5.11168,
9.38297
],
[
8.97006,
11.20345,
9.39348
],
[
1.76598,
0.00627,
0.21787
],
[
1.65205,
6.04591,
0.26813
],
[
6.94044,
3.07051,
0.22682
],
[
7.04516,
9.14353,
0.32967
],
[
6.93086,
6.13107,
11.05314
],
[
7.02495,
0.04782,
11.04763
],
[
1.77582,
3.0916,
10.99517
],
[
1.88251,
8.9807,
10.99613
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__02_33"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_5027065898529176845395303
|
5027065898529176845395303529985067520948391244955132201712935742407482756647561105719890280978168223060126322754410050985400001012979396770952150588321754
| 2025-04-16T16:08:23
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -148.413614
|
[
[
0.033592,
-0.035916,
0
],
[
-0.033592,
0.035916,
0
],
[
0.033592,
0.035916,
0
],
[
-0.033592,
-0.035916,
0
],
[
0.031173,
-0.008859,
0
],
[
-0.031173,
0.008859,
0
],
[
0.031173,
0.008859,
0
],
[
-0.031173,
-0.008859,
0
],
[
0.010898,
0.058379,
0
],
[
-0.010898,
-0.058379,
0
],
[
0.010898,
-0.058379,
0
],
[
-0.010898,
0.058379,
0
],
[
0.030408,
-0.030721,
0
],
[
-0.030408,
0.030721,
0
],
[
0.030408,
0.030721,
0
],
[
-0.030408,
-0.030721,
0
],
[
-0.04671,
-0.017179,
0
],
[
0.04671,
0.017179,
0
],
[
-0.04671,
0.017179,
0
],
[
0.04671,
-0.017179,
0
],
[
-0.000675,
0.015736,
0
],
[
0.000675,
-0.015736,
0
],
[
-0.000675,
-0.015736,
0
],
[
0.000675,
0.015736,
0
]
] |
[] | null | null | null | null | null | null | 0.059387
| 0.041619
| null |
CO_4064879384952288115794530
|
4064879384952288115794530727925284223346448002896838533203202197628168322803252615849911518186580520913527444288236102417003049620291130094095457258804814
|
13138444768056452588472501473545062123975229271120848294132056091673298278172006644990400293687984991688275522796226257907667277953887211819944721136203722
|
[
[
10.662256449,
0,
0
],
[
0,
8.815703308,
0
],
[
0,
0,
2.971727579
]
] |
[
[
1.24433,
0.49043,
0.74293
],
[
9.41792,
8.32528,
2.2288
],
[
6.57546,
3.91743,
2.2288
],
[
4.08679,
4.89828,
0.74293
],
[
6.43404,
0.7493,
0.74293
],
[
4.22822,
8.0664,
2.2288
],
[
1.10291,
3.65855,
2.2288
],
[
9.55935,
5.15715,
0.74293
],
[
6.86153,
2.67076,
0.74293
],
[
3.80073,
6.14495,
2.2288
],
[
1.5304,
1.73709,
2.2288
],
[
9.13186,
7.07861,
0.74293
],
[
10.52149,
3.3813,
0.74293
],
[
0.14077,
5.4344,
2.2288
],
[
5.19036,
1.02655,
2.2288
],
[
5.4719,
7.78916,
0.74293
],
[
2.27597,
4.14714,
0.74293
],
[
8.38629,
4.66857,
2.2288
],
[
7.6071,
0.26072,
2.2288
],
[
3.05516,
8.55499,
0.74293
],
[
9.88118,
0.68806,
0.74293
],
[
0.78107,
8.12764,
2.2288
],
[
4.55005,
3.71979,
2.2288
],
[
6.1122,
5.09591,
0.74293
]
] |
[
true,
true,
true
] |
Fe8O16
|
FeO2
|
A2B
|
[
"Fe",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__x0_8"
] | null |
data/MD/2412/MD_2288950070278960541302412.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "8*3 16*1", "PREC accurate": "", "IBRION": "2", "NSW": "100", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "LORBIT": "11", "NEDOS": "602", "LMAXMIX": "4", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "LDAUU": "6 0", "LDAUJ": "1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 4 4 8 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002"]}, "hash": "2288950070278960541302412386505896190048610658916819823095720488158871376429863087965030506605568641408284098126346905424486227555361144748072962044472112", "id": "MD_2288950070278960541302412"}
|
PO_5045829797276508207331117
|
5045829797276508207331117069223005868200987044664294110891380008518455092212778391559653080040692380041827099457408232502695389085149586178383407641530130
| 2025-04-16T21:14:40
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -802.526534
|
[
[
-0.072548,
-0.031221,
0.093216
],
[
0.014794,
-0.05979,
0.003308
],
[
0.014916,
0.063343,
0.009724
],
[
0.004826,
-0.002082,
0.002217
],
[
0.005898,
0.000253,
0.011462
],
[
-0.042667,
0.010076,
-0.005904
],
[
-0.002512,
-0.011973,
0.022362
],
[
-0.012565,
0.012371,
0.010741
],
[
0.013572,
-0.026146,
0.011768
],
[
0.015372,
-0.014717,
-0.036281
],
[
-0.003821,
0.012974,
-0.032106
],
[
-0.005852,
-0.003805,
-0.043449
],
[
0.018715,
0.00087,
0.01346
],
[
0.036465,
-0.006051,
0.012391
],
[
0.010528,
-0.003511,
0.011418
],
[
-0.062406,
-0.036629,
0.036715
],
[
-0.033262,
-0.058411,
0.012174
],
[
0.02722,
-0.077036,
-0.014731
],
[
0.050628,
0.08003,
-0.008934
],
[
-0.034855,
0.014365,
-0.014015
],
[
-0.002173,
0.020014,
-0.000046
],
[
-0.014566,
0.021245,
0.054843
],
[
0.007393,
-0.023256,
0.027905
],
[
0.066478,
-0.040519,
0.024361
],
[
0.038175,
0.025567,
0.020733
],
[
0.003585,
0.002245,
-0.002912
],
[
0.04198,
0.00437,
0.001887
],
[
-0.004403,
0.000131,
0.002205
],
[
0.017648,
0.033416,
-0.006097
],
[
-0.001393,
-0.001613,
-0.007145
],
[
0.008803,
-0.025199,
-0.00121
],
[
0.012158,
-0.003805,
-0.037697
],
[
0.011872,
0.013467,
-0.036963
],
[
-0.020697,
0.009509,
-0.013625
],
[
-0.014394,
-0.006311,
-0.013119
],
[
0.070314,
-0.001816,
0.004401
],
[
0.059369,
-0.062201,
-0.000643
],
[
0.003137,
-0.001171,
-0.000792
],
[
0.040447,
0.051465,
0.002314
],
[
0.018524,
-0.055559,
-0.003687
],
[
0.019972,
0.043346,
-0.011849
],
[
0.009617,
0.009751,
-0.035377
],
[
0.027091,
-0.003318,
-0.016546
],
[
-0.052183,
-0.039037,
0.062143
],
[
-0.011009,
-0.02799,
0.002287
],
[
-0.060168,
-0.025767,
-0.018725
],
[
0.115713,
-0.110086,
0.05732
],
[
-0.00854,
0.012334,
-0.036519
],
[
-0.015225,
-0.01026,
-0.038822
],
[
-0.002647,
0.00827,
0.032968
],
[
0.003225,
-0.007896,
0.036879
],
[
0.000898,
0.007417,
0.06488
],
[
0.013158,
-0.037038,
0.008978
],
[
-0.055086,
-0.02155,
0.062618
],
[
0.028652,
0.053321,
0.010235
],
[
0.016934,
-0.016869,
0.009099
],
[
-0.000021,
0.019808,
0.007308
],
[
-0.018585,
0.013311,
0.012185
],
[
-0.01742,
-0.00738,
0.007372
],
[
0.045298,
-0.012582,
0.175233
],
[
-0.021753,
-0.058055,
0.004974
],
[
-0.019882,
-0.005336,
-0.006881
],
[
0.045116,
0.068692,
0.025144
],
[
0.02773,
-0.132733,
-0.212078
],
[
0.017999,
0.052299,
-0.018901
],
[
-0.010886,
-0.071042,
-0.043791
],
[
0.032986,
0.338034,
-0.344785
],
[
-0.051382,
0.011328,
0.043891
],
[
0.059475,
-0.004253,
-0.009029
],
[
-0.048059,
-0.001982,
-0.032123
],
[
-0.026827,
0.021576,
-0.091542
],
[
0.020962,
0.001851,
-0.01527
],
[
0.024117,
-0.000186,
-0.032007
],
[
-0.025725,
0.028175,
-0.017587
],
[
-0.020835,
-0.024359,
-0.009888
],
[
0.048636,
0.00495,
-0.010463
],
[
-0.015426,
0.002163,
-0.028122
],
[
-0.017653,
0.001089,
0.000317
],
[
-0.021014,
0.002098,
-0.023461
],
[
-0.161517,
-0.133449,
0.189832
],
[
-0.05356,
-0.025344,
0.030636
],
[
-0.097038,
-0.042349,
-0.023117
],
[
-0.222833,
0.239031,
0.252084
],
[
-0.024666,
0.02509,
-0.007266
],
[
-0.036116,
-0.020082,
-0.009614
],
[
-0.125322,
-0.016027,
-0.043914
],
[
-0.019235,
0.003037,
-0.031071
],
[
0.213353,
0.046937,
-0.0031
],
[
0.214464,
-0.055435,
0.00537
],
[
0.04255,
-0.045782,
-0.031288
],
[
0.035804,
0.051364,
-0.02444
],
[
0.003731,
0.002374,
-0.009418
],
[
0.014473,
0.008594,
-0.00762
],
[
0.033145,
0.001973,
-0.037397
],
[
0.012626,
-0.004345,
-0.009365
],
[
0.017696,
-0.017939,
0.015795
],
[
0.016658,
0.014156,
0.011804
],
[
0.040213,
0.024677,
0.004868
],
[
0.028162,
-0.029911,
-0.007038
],
[
-0.020485,
0.005053,
0.039717
],
[
0.026226,
-0.000901,
-0.00904
],
[
-0.013062,
0.006378,
-0.023144
],
[
0.018707,
0.003993,
-0.013114
],
[
-0.012883,
0.079411,
0.071552
],
[
-0.009007,
-0.03514,
0.057908
],
[
-0.041282,
-0.031253,
-0.021128
],
[
-0.029442,
0.017948,
-0.11019
],
[
-0.091015,
0.005593,
0.034526
],
[
-0.042811,
-0.098143,
-0.014624
],
[
0.003656,
-0.02791,
0.036452
],
[
-0.043146,
0.14342,
0.005034
]
] |
[] | null | null | null | null | null | null | 0.483975
| 0.065906
| null |
CO_1085370352050326480952050
|
10853703520503264809520508753872118402826251149429807626795063516504184340761894454912521114862814401659886890357949903630832407474532894576519630613840991
|
4567479595469483097810241046790122723622612325626305186597591043332163580355155871357680075537444639414148035212577397077053176079062085131203416826448160
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.15774,
2.25811,
7.11748
],
[
2.27089,
6.58678,
6.9966
],
[
2.26785,
9.94252,
6.99074
],
[
6.96773,
2.26887,
3.67399
],
[
6.98358,
5.27111,
3.67188
],
[
7.00705,
8.26794,
3.65817
],
[
6.98502,
11.26427,
3.67231
],
[
6.8361,
0.77843,
8.94641
],
[
6.83683,
3.7574,
8.94482
],
[
6.89817,
6.76187,
8.9644
],
[
6.89713,
9.77276,
8.96344
],
[
2.3263,
2.26902,
1.61309
],
[
2.36549,
5.27201,
1.63568
],
[
2.37986,
8.26575,
1.64902
],
[
2.36559,
11.26112,
1.63963
],
[
5.15076,
0.73551,
6.53746
],
[
5.14403,
3.81326,
6.54277
],
[
5.24006,
6.7694,
6.49693
],
[
5.23149,
9.76329,
6.50212
],
[
3.97324,
2.27392,
4.10364
],
[
3.97627,
5.27188,
4.16371
],
[
3.98345,
8.26809,
4.1697
],
[
3.97778,
11.27165,
4.16434
],
[
0.55621,
0.72811,
9.4567
],
[
0.56543,
3.81814,
9.45401
],
[
0.64938,
6.79032,
9.48066
],
[
0.64332,
9.74511,
9.47929
],
[
8.62,
2.27142,
1.15287
],
[
8.6361,
5.26453,
1.17034
],
[
8.66806,
8.2706,
1.18693
],
[
8.63587,
11.27321,
1.17114
],
[
0.75759,
0.75406,
4.19439
],
[
0.75743,
3.78659,
4.19437
],
[
0.76422,
6.7645,
4.22216
],
[
0.76365,
9.77446,
4.22195
],
[
8.41155,
2.27085,
6.38396
],
[
8.53589,
5.24779,
6.40506
],
[
8.54175,
8.26833,
6.41457
],
[
8.53294,
11.29112,
6.40618
],
[
5.39756,
0.75313,
1.12485
],
[
5.39946,
3.79162,
1.12177
],
[
5.41173,
6.77473,
1.10655
],
[
5.4062,
9.76803,
1.10638
],
[
3.85483,
2.2765,
9.60845
],
[
3.86417,
5.27066,
9.52741
],
[
3.88343,
8.2661,
9.53149
],
[
3.85429,
11.27567,
9.52408
],
[
2.59208,
0.77632,
3.56104
],
[
2.59289,
3.76273,
3.5592
],
[
2.60736,
6.76237,
3.58174
],
[
2.60711,
9.77596,
3.58424
],
[
6.44221,
2.26972,
6.95449
],
[
6.52568,
5.18755,
7.00853
],
[
6.59813,
8.26858,
7.07519
],
[
6.5254,
11.34927,
7.00771
],
[
7.31133,
0.76267,
1.79326
],
[
7.31433,
3.77489,
1.7946
],
[
7.33508,
6.76852,
1.7564
],
[
7.33192,
9.76687,
1.75572
],
[
1.89716,
2.26288,
9.28872
],
[
2.00266,
5.30069,
9.03663
],
[
2.06335,
8.26866,
8.91137
],
[
1.99964,
11.22649,
9.03626
],
[
3.55883,
0.70359,
0.23708
],
[
3.55786,
3.84401,
0.21466
],
[
3.57712,
6.77643,
0.13401
],
[
3.5757,
9.73195,
0.16288
],
[
5.66378,
2.26672,
10.37047
],
[
5.64598,
5.26765,
10.30252
],
[
5.6712,
8.26596,
10.29057
],
[
5.64227,
11.26337,
10.31107
],
[
8.23766,
0.78449,
4.99476
],
[
8.23751,
3.75649,
4.99456
],
[
8.25895,
6.75942,
4.98582
],
[
8.25894,
9.77725,
4.98488
],
[
1.0205,
2.27021,
5.29404
],
[
1.08467,
5.27174,
5.41132
],
[
1.10453,
8.26817,
5.45569
],
[
1.08369,
11.26643,
5.41138
],
[
4.41897,
0.76246,
8.31319
],
[
4.41084,
3.80137,
8.32335
],
[
4.39501,
6.75421,
8.39194
],
[
4.40869,
9.76705,
8.36978
],
[
4.79267,
2.2702,
2.33389
],
[
4.79707,
5.2538,
2.33194
],
[
4.79779,
8.2735,
2.31402
],
[
4.79788,
11.28942,
2.34089
],
[
9.09698,
0.87344,
7.63001
],
[
9.09327,
3.6639,
7.62704
],
[
9.14119,
6.71868,
7.63166
],
[
9.14092,
9.81374,
7.62999
],
[
0.24123,
2.26866,
3.03516
],
[
0.25232,
5.28073,
3.06691
],
[
0.25645,
8.26835,
3.07939
],
[
0.25105,
11.25682,
3.06695
],
[
0.76399,
0.75421,
0.75553
],
[
0.76559,
3.78327,
0.75838
],
[
0.80633,
6.77092,
0.77441
],
[
0.80449,
9.76689,
0.77525
],
[
8.37367,
2.26829,
9.86961
],
[
8.44224,
5.22879,
9.83158
],
[
8.50077,
8.26743,
9.83373
],
[
8.44257,
11.30863,
9.83036
],
[
5.42744,
0.738,
4.62469
],
[
5.42619,
3.796,
4.62776
],
[
5.43632,
6.7829,
4.55335
],
[
5.43561,
9.75357,
4.56704
],
[
4.07031,
2.27185,
6.07416
],
[
3.88689,
5.17662,
6.11418
],
[
3.80043,
8.26732,
6.13295
],
[
3.89044,
11.35892,
6.11294
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__02_6"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1027694662478432533242964
|
10276946624784325332429641652580713493579605147288314636984247131692974072701668441267203354173176201172854860394654891131782701167862047407569937844806113
| 2025-04-16T21:57:13
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.400283
|
[
[
0.005575,
-0.23353,
0.003884
],
[
0.757734,
0.618706,
0.951692
],
[
-0.048778,
-0.116461,
-0.040539
],
[
0.204486,
-0.037796,
-0.00917
],
[
0.018893,
-0.076021,
-0.00732
],
[
-0.045122,
0.015056,
0.01753
],
[
0.015396,
-0.013915,
0.017645
],
[
-0.009554,
-0.007703,
-0.027363
],
[
0.001665,
-0.010673,
-0.007151
],
[
0.038416,
0.035476,
0.114569
],
[
0.023489,
0.002179,
-0.042347
],
[
0.011,
0.01878,
-0.156233
],
[
0.036449,
0.13161,
0.012081
],
[
0.012649,
0.021498,
0.00841
],
[
-0.204163,
0.084799,
0.008506
],
[
0.045428,
0.035913,
0.03763
],
[
-0.007615,
-0.07267,
0.018315
],
[
-0.021252,
-0.012098,
0.027089
],
[
-0.056782,
0.047718,
0.051058
],
[
0.006166,
-0.010047,
0.009605
],
[
-0.226949,
-0.196072,
-0.120143
],
[
-0.011729,
-0.018251,
-0.004963
],
[
-0.044127,
-0.03095,
-0.033922
],
[
-0.127721,
-0.090413,
0.160288
],
[
-0.023019,
0.053875,
-0.015456
],
[
0.017829,
0.045714,
-0.029931
],
[
0.44202,
0.160692,
-0.461423
],
[
-0.075717,
0.058185,
-0.04578
],
[
0.085938,
-0.037374,
0.021461
],
[
-0.006612,
0.024434,
0.014016
],
[
0.05704,
-0.014592,
-0.003024
],
[
-0.009716,
0.051088,
0.042707
],
[
-0.000417,
0.121662,
0.011062
],
[
0.025461,
-0.018351,
0.00697
],
[
-0.025748,
0.04795,
-0.051481
],
[
-0.000187,
-0.041314,
0.000496
],
[
-0.001197,
0.05453,
-0.145532
],
[
0.061144,
-0.036595,
-0.009091
],
[
-0.019386,
0.031998,
0.014049
],
[
-0.019139,
0.008579,
-0.033253
],
[
0.000189,
-0.058236,
0.03015
],
[
-0.001867,
-0.014466,
-0.132973
],
[
-0.002704,
0.063479,
-0.00724
],
[
-0.026595,
0.009128,
-0.004746
],
[
0.08002,
-0.032884,
0.014252
],
[
-0.002837,
-0.029124,
0.062362
],
[
0.025236,
0.004644,
-0.005413
],
[
0.005424,
0.011901,
0.024371
],
[
-0.129685,
0.029111,
0.041782
],
[
0.019565,
0.000134,
-0.01944
],
[
0.043933,
-0.049282,
-0.053429
],
[
0.024975,
-0.003913,
0.024247
],
[
-0.05768,
0.174941,
0.01224
],
[
-0.006127,
-0.005855,
0.009587
],
[
0.00681,
-0.014835,
0.006956
],
[
-0.005992,
-0.006701,
0.015396
],
[
0.032233,
0.027088,
0.10732
],
[
0.083663,
0.031083,
0.005863
],
[
0.02896,
-0.020113,
0.014965
],
[
0.002132,
0.056159,
-0.021254
],
[
0.024339,
-0.051869,
-0.095841
],
[
0.002527,
-0.005231,
-0.000922
],
[
-0.031976,
0.042818,
-0.01632
],
[
-0.034464,
-0.056873,
-0.036469
],
[
0.011971,
-0.00049,
-0.056637
],
[
-0.017879,
0.017238,
0.010184
],
[
0.142509,
0.007472,
-0.151793
],
[
0.001682,
-0.046042,
-0.006469
],
[
-0.049121,
-0.008778,
-0.126249
],
[
0.031275,
-0.029319,
0.001781
],
[
-0.040226,
0.021817,
0.009153
],
[
-0.013583,
-0.023754,
0.002376
],
[
0.021515,
0.009137,
0.021981
],
[
-0.034352,
0.039668,
-0.073168
],
[
0.103497,
0.058237,
-0.101441
],
[
0.016707,
0.000224,
-0.015782
],
[
0.046837,
-0.004958,
-0.057599
],
[
0.019238,
-0.014671,
-0.018038
],
[
0.091435,
-0.182606,
0.104563
],
[
-0.006128,
0.034625,
0.050675
],
[
-0.146617,
0.131417,
0.463137
],
[
0.003199,
0.01693,
0.035593
],
[
0.013953,
-0.022419,
0.066033
],
[
-0.006056,
-0.009902,
-0.002927
],
[
0.09705,
-0.053663,
-0.020534
],
[
-0.007086,
-0.022193,
-0.003373
],
[
-0.087602,
0.084368,
0.106724
],
[
0.000329,
0.008971,
-0.01257
],
[
0.025867,
0.008121,
0.058535
],
[
0.004804,
-0.038826,
-0.021643
],
[
0.039567,
-0.006818,
-0.046267
],
[
0.020292,
-0.005932,
-0.028255
],
[
0.150303,
-0.155941,
-0.08465
],
[
-0.004557,
0.021241,
0.006491
],
[
0.097077,
0.009586,
0.068472
],
[
0.017711,
-0.018208,
-0.045616
],
[
0.031616,
0.050407,
-0.021493
],
[
-0.010106,
-0.018677,
-0.035037
],
[
-0.053669,
0.065594,
0.067679
],
[
-0.02417,
0.004058,
0.010384
],
[
0.133599,
0.102011,
0.064778
],
[
-0.105066,
0.171533,
-0.02957
],
[
0.036825,
0.015065,
0.001564
],
[
-0.006909,
-0.005498,
-0.010961
],
[
0.019575,
0.064882,
0.209234
],
[
-0.013492,
-0.014498,
0.028091
],
[
-0.016872,
-0.000053,
0.007766
],
[
-0.007609,
-0.036314,
-0.020067
],
[
-1.11199,
-0.652872,
-0.753187
],
[
-0.352142,
-0.192246,
0.018615
],
[
-0.005797,
0.012534,
0.000154
],
[
0.000132,
-0.045951,
-0.02961
],
[
-0.068837,
-0.025729,
-0.009896
],
[
-0.021012,
-0.000761,
0.002491
],
[
-0.069447,
-0.067204,
-0.01177
],
[
-0.02243,
0.05537,
0.082017
],
[
0.024726,
0.003557,
0.054705
],
[
-0.011856,
0.088163,
-0.046547
],
[
0.149389,
-0.094623,
0.007586
]
] |
[] | null | null | null | null | null | null | 1.493337
| 0.113517
| null |
CO_6288339561213219661092709
|
6288339561213219661092709727826899817398007838046916498249227512705277561158709758738647452532214429772537855044493177141824352588256491112758467763081772
|
13318231725122849470178450676718408915503329360421012597051219744578527724239945164739527000119411737746975812793303165391708313558863570006011889645987628
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.48293,
-0.02108,
8.41608
],
[
2.23636,
7.33804,
8.51107
],
[
8.74007,
3.04527,
8.44013
],
[
8.83869,
9.09772,
8.44305
],
[
5.19625,
6.04332,
2.81646
],
[
5.19055,
0.02728,
2.80525
],
[
-0.02289,
3.0342,
2.81756
],
[
-0.01736,
9.06731,
2.83856
],
[
6.94858,
3.04707,
2.76686
],
[
6.95857,
9.08088,
2.78378
],
[
1.73715,
0.02141,
2.73456
],
[
1.72685,
6.06047,
2.75787
],
[
1.82822,
3.10189,
8.48373
],
[
6.99615,
0.02882,
8.49565
],
[
6.87768,
6.09069,
8.49708
],
[
8.7002,
0.0364,
2.54201
],
[
8.69132,
6.06246,
2.5333
],
[
3.47439,
3.03434,
2.54932
],
[
3.44898,
9.09044,
2.58093
],
[
0.05716,
0.00274,
8.70707
],
[
-0.10746,
5.99377,
8.72843
],
[
5.21653,
3.07736,
8.72131
],
[
5.33365,
9.13805,
8.68686
],
[
-0.01503,
5.04308,
0.01393
],
[
-0.02215,
11.11574,
0.00736
],
[
5.21742,
2.02446,
0.00768
],
[
5.23305,
8.099,
0.1259
],
[
1.73474,
5.0181,
11.24105
],
[
1.74906,
11.03714,
11.214
],
[
6.94908,
2.02986,
11.23677
],
[
6.96015,
8.07982,
11.25635
],
[
6.94409,
5.04944,
-0.00929
],
[
6.98934,
11.06887,
0.03677
],
[
1.77539,
2.01132,
-0.00445
],
[
1.76635,
8.0742,
0.01087
],
[
1.73016,
2.9942,
5.50316
],
[
1.69147,
9.11392,
5.58008
],
[
6.96686,
6.00766,
5.49965
],
[
6.94666,
12.08819,
5.51549
],
[
6.98407,
3.02414,
5.74519
],
[
7.00983,
9.03829,
5.77835
],
[
1.7803,
5.95656,
5.67148
],
[
1.77406,
0.02482,
5.71228
],
[
-0.86782,
1.54469,
5.62805
],
[
-0.85162,
7.57492,
5.60438
],
[
4.35931,
4.58903,
5.67842
],
[
4.35909,
10.58931,
5.60222
],
[
-0.86321,
4.50999,
5.62798
],
[
-0.88768,
10.56412,
5.62721
],
[
4.35068,
1.49983,
5.598
],
[
4.42826,
7.51839,
5.60209
],
[
3.5055,
3.03592,
4.45756
],
[
3.51646,
9.16881,
4.48065
],
[
8.72208,
6.04905,
4.45393
],
[
8.71239,
12.07927,
4.46285
],
[
5.21368,
3.00822,
6.7977
],
[
5.2258,
9.02816,
6.78678
],
[
0.0464,
6.06594,
6.81498
],
[
0.00838,
12.07266,
6.78558
],
[
3.45864,
0.09288,
4.44329
],
[
3.48985,
6.07366,
4.46639
],
[
8.69435,
3.06464,
4.49683
],
[
8.66606,
9.11994,
4.49185
],
[
5.20178,
12.06018,
6.70811
],
[
5.28799,
6.0816,
6.69077
],
[
0.02039,
3.0567,
6.75624
],
[
0.03486,
9.08278,
6.69993
],
[
0.82645,
1.48248,
4.4712
],
[
0.8055,
7.55684,
4.48121
],
[
6.05801,
4.50815,
4.48082
],
[
5.95866,
10.56268,
4.53398
],
[
7.87789,
1.49012,
6.77075
],
[
7.9069,
7.54393,
6.77325
],
[
2.6199,
4.49791,
6.70121
],
[
2.79097,
10.5909,
6.6344
],
[
6.12068,
1.5201,
4.47877
],
[
6.11232,
7.57094,
4.49053
],
[
0.88977,
4.54155,
4.46506
],
[
0.92329,
10.51719,
4.52304
],
[
2.5976,
1.52376,
6.76198
],
[
2.61149,
7.68366,
6.40104
],
[
7.82765,
4.54615,
6.77418
],
[
7.81995,
10.58469,
6.78016
],
[
10.43767,
3.08786,
0.00001
],
[
0.01038,
9.095,
0.01405
],
[
5.21644,
0.03433,
0.03292
],
[
5.17542,
6.09643,
0.09878
],
[
8.73131,
1.81633,
1.86659
],
[
8.74488,
7.84203,
1.88505
],
[
3.49463,
4.80358,
1.87609
],
[
3.49552,
10.84687,
1.86686
],
[
0.01733,
1.80565,
9.37165
],
[
0.0141,
7.74817,
9.37384
],
[
5.18719,
4.81822,
9.41349
],
[
5.21726,
10.89165,
9.39869
],
[
1.91027,
2.18092,
1.86732
],
[
1.93429,
8.22977,
1.91812
],
[
7.13474,
5.20642,
1.87951
],
[
7.13108,
11.26228,
1.91181
],
[
6.79575,
2.19271,
9.37097
],
[
6.87176,
8.2675,
9.38812
],
[
1.53417,
5.24722,
9.37243
],
[
1.58655,
11.25879,
9.39586
],
[
4.9951,
2.12031,
1.87078
],
[
4.98405,
8.16013,
1.95737
],
[
-0.22827,
5.12152,
1.87284
],
[
-0.22788,
11.16925,
1.88502
],
[
3.7358,
2.07968,
9.38489
],
[
4.04034,
8.22504,
9.61426
],
[
8.86622,
5.12927,
9.39758
],
[
8.94219,
11.20527,
9.39088
],
[
1.73315,
0.02391,
0.22905
],
[
1.72733,
6.05919,
0.2553
],
[
6.95046,
3.06097,
0.23263
],
[
7.02643,
9.14321,
0.35674
],
[
6.98273,
6.10455,
11.02827
],
[
6.99316,
0.04743,
11.03168
],
[
1.77791,
3.0743,
11.01323
],
[
1.80292,
9.05015,
11.06824
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__02_4"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_5085544299774827606934415
|
5085544299774827606934415072935896019828130616706273408619959933521782434978512289588035761108696551216541192828542311396620196052660079325355355296571194
| 2025-04-16T15:43:17
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.707533
|
[
[
0.01811,
-0.037363,
0.002716
],
[
-0.279513,
0.08503,
0.109964
],
[
-0.029512,
-0.03744,
-0.018386
],
[
0.07198,
-0.010717,
0.002183
],
[
-0.00458,
0.034072,
-0.029532
],
[
-0.003063,
0.011855,
0.001645
],
[
0.020789,
-0.012857,
0.014598
],
[
0.013407,
-0.000607,
0.005613
],
[
-0.006809,
-0.007384,
-0.010776
],
[
0.010211,
0.025053,
0.022284
],
[
0.011976,
-0.019005,
-0.012288
],
[
-0.013858,
-0.003059,
-0.0456
],
[
0.0242,
0.041086,
0.000899
],
[
0.002425,
-0.033984,
0.00545
],
[
-0.085037,
0.050138,
0.003008
],
[
-0.001427,
0.009445,
0.009881
],
[
-0.0148,
0.009205,
0.003633
],
[
-0.003271,
-0.004014,
0.009423
],
[
0.054101,
-0.014599,
0.001308
],
[
0.019547,
0.005652,
0.006177
],
[
-0.037901,
-0.033474,
-0.070356
],
[
-0.011801,
-0.004674,
0.014771
],
[
0.079374,
0.025076,
0.013376
],
[
-0.085924,
-0.029622,
0.009857
],
[
0.022214,
0.017966,
-0.011719
],
[
-0.008153,
0.017853,
-0.017666
],
[
0.067048,
0.029817,
0.052896
],
[
-0.048718,
0.020503,
-0.004898
],
[
0.04655,
-0.053575,
-0.017571
],
[
-0.001441,
0.008488,
0.008495
],
[
0.044504,
0.030577,
0.007704
],
[
-0.053154,
0.024116,
0.021885
],
[
-0.006922,
0.021565,
0.009822
],
[
0.028734,
-0.017707,
-0.02146
],
[
0.028906,
-0.020117,
-0.013431
],
[
0.001423,
0.018192,
0.000116
],
[
0.02862,
-0.005245,
0.011125
],
[
0.00144,
-0.000748,
-0.014453
],
[
-0.00968,
0.016588,
0.003267
],
[
-0.007018,
0.01596,
-0.007891
],
[
0.009831,
-0.05579,
0.039882
],
[
0.02268,
0.050916,
-0.019739
],
[
-0.003884,
0.017076,
-0.005747
],
[
-0.007201,
-0.003978,
0.001223
],
[
0.037612,
-0.010305,
-0.039499
],
[
-0.00642,
0.000463,
0.014647
],
[
0.015701,
0.024229,
-0.00041
],
[
0.025837,
-0.009261,
-0.00595
],
[
-0.019288,
0.00044,
0.001252
],
[
-0.015559,
0.002544,
0.001491
],
[
-0.033431,
0.02639,
0.043748
],
[
0.012705,
0.009364,
0.005702
],
[
-0.064387,
-0.008155,
0.045527
],
[
0.00714,
-0.003393,
0.00527
],
[
0.004534,
-0.007916,
0.013409
],
[
0.0061,
-0.004778,
0.013649
],
[
0.038019,
-0.010321,
-0.007678
],
[
-0.028161,
-0.022146,
-0.023092
],
[
0.009407,
-0.006116,
0.003984
],
[
-0.01643,
0.052792,
-0.038111
],
[
-0.025317,
0.056453,
0.004615
],
[
0.007162,
-0.005851,
0.007075
],
[
0.003006,
0.006236,
0.019633
],
[
0.02216,
-0.01663,
-0.003003
],
[
0.007113,
-0.004124,
-0.025039
],
[
-0.007415,
0.001576,
0.006489
],
[
0.055262,
0.014214,
-0.060469
],
[
-0.005213,
-0.022721,
0.00358
],
[
0.016154,
-0.072404,
-0.063914
],
[
0.00375,
-0.010673,
-0.002357
],
[
-0.003186,
0.007688,
0.00118
],
[
-0.0166,
-0.015682,
-0.004481
],
[
0.045964,
-0.006091,
0.027871
],
[
-0.005066,
0.001292,
-0.022329
],
[
0.036939,
0.081177,
0.01413
],
[
0.005048,
-0.00055,
-0.007186
],
[
0.008858,
-0.005056,
0.019213
],
[
0.012602,
-0.016609,
-0.01652
],
[
0.034292,
-0.03107,
0.002997
],
[
0.004898,
0.009925,
0.001973
],
[
-0.032187,
0.015949,
0.088381
],
[
-0.006675,
-0.002031,
-0.002702
],
[
0.027328,
-0.021356,
0.016792
],
[
-0.020148,
-0.023691,
0.013654
],
[
0.032286,
-0.011534,
-0.016988
],
[
0.003079,
-0.002163,
-0.010234
],
[
-0.029241,
0.039208,
0.007875
],
[
0.001736,
0.014644,
0.018413
],
[
-0.002875,
0.014985,
0.008562
],
[
-0.011484,
-0.008749,
-0.012643
],
[
0.016402,
-0.01257,
-0.008019
],
[
0.017813,
0.007717,
-0.014434
],
[
-0.014082,
-0.075264,
-0.023118
],
[
-0.046231,
-0.003057,
0.011065
],
[
0.024539,
0.003078,
0.011578
],
[
0.019645,
-0.018026,
-0.011867
],
[
0.036916,
0.026547,
-0.040631
],
[
-0.008116,
-0.010821,
0.011286
],
[
0.009437,
0.007811,
0.001938
],
[
-0.019846,
-0.022454,
0.01478
],
[
0.072823,
0.040176,
0.006981
],
[
-0.098017,
-0.006195,
0.009822
],
[
0.006254,
-0.042975,
-0.001982
],
[
-0.017533,
0.007008,
-0.023595
],
[
0.057871,
0.067104,
-0.023295
],
[
-0.037153,
-0.033838,
0.003934
],
[
0.000877,
-0.002864,
0.003829
],
[
-0.002715,
-0.031784,
-0.012295
],
[
0.11458,
-0.056498,
0.034002
],
[
-0.149628,
-0.050725,
0.015032
],
[
0.012016,
0.002765,
0.003108
],
[
0.007212,
-0.011334,
-0.011712
],
[
-0.058727,
-0.005326,
0.001764
],
[
-0.017963,
0.002607,
-0.005491
],
[
-0.000535,
0.014052,
-0.020209
],
[
-0.034391,
0.015554,
0.030569
],
[
0.005629,
0.000109,
0.024068
],
[
-0.002359,
0.036154,
-0.044396
],
[
0.065269,
-0.047418,
-0.062906
]
] |
[] | null | null | null | null | null | null | 0.312169
| 0.042376
| null |
CO_3375170716762924809621201
|
3375170716762924809621201421361355038194285591532519647795819489076231481078039383904097227459336927114542004432694369731820776748179947196555535024625280
|
10339906136650877992425789733567551823699010946983931742755926516334866907602176548876081718963963811012984765675913508958581867448519403676635693958071457
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.48528,
-0.05158,
8.41531
],
[
2.27705,
7.35355,
8.60974
],
[
8.73153,
3.02892,
8.43393
],
[
8.87339,
9.09118,
8.4422
],
[
5.19768,
6.03915,
2.81064
],
[
5.18354,
0.03069,
2.80778
],
[
-0.0191,
3.03135,
2.82194
],
[
-0.01719,
9.06668,
2.83616
],
[
6.94823,
3.04432,
2.76464
],
[
6.96136,
9.0863,
2.79854
],
[
1.74092,
0.01962,
2.72808
],
[
1.72864,
6.06346,
2.73336
],
[
1.83397,
3.12227,
8.48571
],
[
6.99751,
0.02769,
8.49691
],
[
6.84825,
6.1049,
8.49803
],
[
8.70429,
0.04173,
2.54649
],
[
8.68813,
6.058,
2.53706
],
[
3.47219,
3.03295,
2.55326
],
[
3.45172,
9.09165,
2.58149
],
[
0.06038,
0.0026,
8.70859
],
[
-0.13637,
5.97178,
8.71337
],
[
5.21353,
3.07618,
8.72309
],
[
5.3203,
9.12542,
8.69937
],
[
-0.03561,
5.02923,
0.02127
],
[
-0.02269,
11.12317,
0.00654
],
[
5.21852,
2.03216,
0.00341
],
[
5.28565,
8.12302,
0.10343
],
[
1.71998,
5.02819,
11.23746
],
[
1.76239,
11.02525,
11.21347
],
[
6.94835,
2.0341,
11.23937
],
[
6.97352,
8.07908,
11.2595
],
[
6.93755,
5.05726,
-0.0065
],
[
6.98785,
11.08809,
0.04068
],
[
1.7805,
2.00684,
-0.0077
],
[
1.76914,
8.07743,
0.00128
],
[
1.73011,
2.99232,
5.50375
],
[
1.7001,
9.10801,
5.57678
],
[
6.9742,
6.00345,
5.49817
],
[
6.9429,
12.09309,
5.51799
],
[
6.98125,
3.02794,
5.74058
],
[
7.00987,
9.02669,
5.78781
],
[
1.78461,
5.9708,
5.66271
],
[
1.77449,
0.03495,
5.71094
],
[
-0.87135,
1.54637,
5.627
],
[
-0.83682,
7.56999,
5.60409
],
[
4.35761,
4.58607,
5.68759
],
[
4.36464,
10.59217,
5.60195
],
[
-0.86031,
4.5111,
5.63159
],
[
-0.90653,
10.56704,
5.63231
],
[
4.35051,
1.49937,
5.59614
],
[
4.42097,
7.51764,
5.602
],
[
3.50955,
3.03597,
4.46106
],
[
3.50388,
9.18876,
4.48741
],
[
8.72248,
6.04795,
4.45649
],
[
8.71332,
12.07709,
4.46664
],
[
5.21358,
3.00671,
6.80013
],
[
5.2354,
9.03232,
6.80255
],
[
0.04949,
6.06456,
6.80367
],
[
0.01259,
12.06997,
6.78789
],
[
3.45595,
0.10596,
4.43547
],
[
3.48776,
6.07315,
4.45645
],
[
8.69504,
3.0638,
4.49734
],
[
8.66162,
9.12666,
4.49242
],
[
5.19929,
12.05126,
6.70303
],
[
5.28846,
6.08078,
6.6828
],
[
0.01781,
3.05903,
6.75756
],
[
0.05093,
9.08915,
6.67361
],
[
0.82578,
1.4743,
4.47001
],
[
0.80224,
7.54877,
4.4601
],
[
6.06279,
4.50293,
4.48147
],
[
5.9549,
10.56622,
4.53469
],
[
7.87393,
1.48561,
6.77037
],
[
7.91342,
7.54461,
6.77831
],
[
2.61636,
4.50211,
6.69077
],
[
2.80554,
10.60825,
6.62337
],
[
6.12348,
1.52065,
4.4761
],
[
6.12086,
7.5694,
4.48489
],
[
0.89274,
4.53848,
4.46166
],
[
0.93478,
10.497,
4.53154
],
[
2.59687,
1.52863,
6.76842
],
[
2.58956,
7.69849,
6.46024
],
[
7.82704,
4.54784,
6.77678
],
[
7.824,
10.58048,
6.78874
],
[
10.43512,
3.08354,
0.00364
],
[
0.02455,
9.08869,
0.00989
],
[
5.21691,
0.03149,
0.0319
],
[
5.16376,
6.11133,
0.10978
],
[
8.73148,
1.81961,
1.86693
],
[
8.74744,
7.84324,
1.89117
],
[
3.49391,
4.79714,
1.87036
],
[
3.50062,
10.84679,
1.86226
],
[
0.02143,
1.8055,
9.36855
],
[
0.03271,
7.72654,
9.36631
],
[
5.18101,
4.8209,
9.41666
],
[
5.23119,
10.88756,
9.408
],
[
1.91342,
2.1774,
1.8615
],
[
1.93935,
8.23845,
1.91036
],
[
7.13316,
5.20221,
1.87742
],
[
7.12733,
11.27043,
1.91815
],
[
6.79029,
2.19135,
9.37323
],
[
6.88428,
8.28585,
9.39492
],
[
1.51725,
5.26481,
9.37191
],
[
1.59038,
11.25866,
9.39811
],
[
4.99227,
2.12089,
1.86709
],
[
4.99537,
8.17692,
1.95769
],
[
-0.23188,
5.11571,
1.88032
],
[
-0.22987,
11.1688,
1.88529
],
[
3.73452,
2.07161,
9.38117
],
[
3.97711,
8.18496,
9.54349
],
[
8.82657,
5.11131,
9.39829
],
[
8.94155,
11.20686,
9.39033
],
[
1.73351,
0.01851,
0.22504
],
[
1.71223,
6.05537,
0.25497
],
[
6.94671,
3.06182,
0.23211
],
[
7.00225,
9.12673,
0.33284
],
[
6.97533,
6.11376,
11.04262
],
[
6.99681,
0.04837,
11.04107
],
[
1.77625,
3.08809,
11.00249
],
[
1.82612,
9.03759,
11.06665
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__02_7"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_1077824108406082624055062
|
10778241084060826240550626386538862972225932213640727049603481442576058332710707621325650335907351300981411016385990274807983508231447875261818303078429752
| 2025-04-17T18:37:27
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.951562
|
[
[
-0.020231,
0.005359,
0.007286
],
[
0.00045,
0.020326,
0.013059
],
[
-0.007199,
-0.004619,
0.009176
],
[
0.007958,
-0.009525,
0.014466
],
[
-0.012519,
0.028754,
0.005558
],
[
-0.014993,
-0.008913,
0.004604
],
[
-0.018557,
0.00864,
-0.005662
],
[
0.020537,
0.007259,
-0.008952
],
[
0.009908,
-0.00283,
-0.025929
],
[
0.015786,
0.004357,
-0.012811
],
[
0.006887,
0.006869,
-0.037783
],
[
0.006509,
0.007978,
-0.033773
],
[
-0.007286,
0.0042,
0.027295
],
[
-0.003866,
-0.010497,
0.010264
],
[
-0.003655,
-0.007619,
0.030231
],
[
0.000043,
0.009741,
-0.012406
],
[
-0.018307,
0.009943,
-0.046925
],
[
-0.013626,
0.005504,
-0.043401
],
[
-0.01353,
-0.021902,
-0.025713
],
[
-0.020993,
0.017397,
0.029825
],
[
-0.003685,
-0.040948,
0.063609
],
[
0.021657,
-0.009548,
0.031631
],
[
0.018804,
0.02584,
0.062651
],
[
-0.00847,
0.007423,
-0.016184
],
[
0.001583,
-0.019637,
0.011996
],
[
-0.018272,
-0.014989,
0.005022
],
[
0.007603,
-0.005068,
-0.023073
],
[
-0.004804,
0.014828,
0.033611
],
[
-0.011001,
-0.012349,
0.001208
],
[
0.007393,
-0.02028,
-0.027655
],
[
0.008549,
-0.004205,
0.033692
],
[
-0.009236,
0.010868,
0.040678
],
[
-0.014509,
-0.011021,
-0.026932
],
[
-0.015646,
-0.01141,
-0.024988
],
[
-0.002556,
-0.004971,
-0.010039
],
[
-0.002243,
0.006665,
0.006055
],
[
-0.002635,
0.006861,
-0.003225
],
[
0.006647,
0.00461,
0.003189
],
[
0.005025,
-0.00887,
-0.011372
],
[
-0.001591,
-0.000026,
-0.002297
],
[
0.028634,
0.011382,
0.001528
],
[
0.029461,
0.018132,
0.007823
],
[
-0.002871,
-0.00068,
-0.0123
],
[
-0.006044,
0.018043,
-0.003262
],
[
0.002014,
0.039601,
-0.003387
],
[
-0.000421,
0.007696,
0.000736
],
[
0.028005,
-0.016687,
-0.025499
],
[
-0.013092,
-0.013141,
-0.000705
],
[
-0.003788,
-0.009677,
-0.008397
],
[
-0.015617,
0.002209,
-0.02397
],
[
-0.009825,
-0.004487,
0.003733
],
[
0.007654,
0.010263,
0.011117
],
[
0.016385,
-0.006513,
0.010745
],
[
-0.002085,
0.001293,
0.035029
],
[
0.004896,
-0.013073,
0.009643
],
[
-0.015545,
-0.021747,
-0.007815
],
[
-0.000432,
-0.001993,
0.012616
],
[
0.002429,
0.020213,
-0.006858
],
[
0.010432,
-0.001457,
-0.011047
],
[
0.011907,
-0.00022,
0.000675
],
[
0.013942,
0.01374,
0.017131
],
[
-0.004816,
-0.005586,
-0.000367
],
[
0.00463,
0.005199,
0.004334
],
[
-0.004958,
0.018828,
-0.001398
],
[
-0.006783,
-0.011076,
-0.002471
],
[
-0.009851,
-0.014417,
-0.019394
],
[
0.005562,
0.015334,
-0.013402
],
[
-0.010515,
0.013734,
0.010404
],
[
0.013104,
0.01033,
-0.005528
],
[
0.005333,
0.004161,
0.021149
],
[
-0.018368,
-0.003843,
0.025242
],
[
-0.011645,
0.001986,
-0.027045
],
[
0.000644,
0.001556,
-0.003441
],
[
-0.004524,
-0.000611,
-0.011163
],
[
0.010319,
0.001692,
0.028893
],
[
0.026456,
-0.030639,
-0.011413
],
[
0.010784,
-0.005408,
0.008984
],
[
-0.000025,
-0.015981,
0.001786
],
[
0.04166,
0.004916,
-0.027018
],
[
-0.019342,
-0.00794,
-0.01331
],
[
-0.011532,
0.000596,
0.014264
],
[
-0.016614,
-0.01364,
-0.013211
],
[
-0.048207,
-0.015136,
0.004359
],
[
0.013348,
0.000066,
0.002675
],
[
0.006252,
0.010535,
0.001012
],
[
0.004932,
0.007943,
-0.005546
],
[
0.021157,
-0.002601,
0.00399
],
[
0.024284,
-0.005309,
0.020867
],
[
0.019217,
-0.021851,
0.001882
],
[
0.010325,
-0.006236,
-0.002383
],
[
0.014214,
-0.015953,
0.016548
],
[
-0.001214,
-0.026149,
0.000959
],
[
-0.003062,
0.01946,
-0.010272
],
[
0.004311,
-0.029714,
0.000801
],
[
-0.014994,
-0.014477,
-0.010373
],
[
-0.021346,
0.02559,
-0.016378
],
[
0.025205,
0.03371,
0.034177
],
[
0.008658,
0.007828,
-0.020584
],
[
0.001128,
0.023621,
-0.028086
],
[
-0.018924,
0.013047,
0.000479
],
[
-0.009697,
-0.010812,
-0.002153
],
[
-0.023712,
0.022264,
-0.035427
],
[
0.007143,
0.006052,
-0.005749
],
[
-0.004847,
0.004133,
-0.00565
],
[
-0.00543,
0.016831,
0.052965
],
[
-0.019571,
-0.002071,
0.007006
],
[
-0.021199,
0.018742,
-0.007683
],
[
0.012332,
0.015103,
-0.001612
],
[
-0.021219,
-0.025427,
-0.010245
],
[
0.02044,
0.011023,
-0.010184
],
[
0.018522,
0.007162,
-0.018422
],
[
-0.002321,
0.016368,
-0.001126
],
[
-0.008227,
-0.024137,
0.00519
],
[
0.000176,
-0.002264,
0.007754
],
[
0.02154,
0.012242,
0.006147
],
[
0.000764,
-0.03533,
0.013114
],
[
-0.002061,
-0.018287,
-0.008177
],
[
0.005684,
-0.022974,
0.010882
],
[
0.004911,
0.000725,
-0.010172
]
] |
[] | null | null | null | null | null | null | 0.075739
| 0.025177
| null |
CO_6356721492703622123254044
|
6356721492703622123254044434245316778898274380968606539748401597896486247511638535239604707812077757469062335677251173786401360644419064626946550667320293
|
3422925096021405573381723967869254363822377676439874514515274768205614397840572289204697309313619981991681034187026549399229989665969644032840358731709208
|
[
[
10.436315575,
-0.009699237,
0.007022345
],
[
-0.032754131,
12.069753123,
-0.006169284
],
[
-1.707946399,
-0.00719075,
11.263221527
]
] |
[
[
3.48032,
-0.13639,
8.41647
],
[
3.42704,
6.1236,
8.42053
],
[
8.736,
3.00818,
8.45142
],
[
8.85011,
9.06038,
8.45613
],
[
5.18979,
6.01739,
2.80663
],
[
5.18945,
0.01504,
2.79369
],
[
-0.01555,
3.01949,
2.82329
],
[
-0.01123,
9.04994,
2.87125
],
[
6.94743,
3.02364,
2.77029
],
[
6.93077,
9.03463,
2.77431
],
[
1.72813,
-0.00373,
2.74258
],
[
1.72141,
6.03316,
2.75604
],
[
1.78638,
2.98401,
8.49705
],
[
6.99258,
-0.02359,
8.5129
],
[
6.9658,
6.05497,
8.50789
],
[
8.70422,
0.00699,
2.54028
],
[
8.68972,
6.03266,
2.52975
],
[
3.47626,
3.00463,
2.56017
],
[
3.45783,
9.05664,
2.571
],
[
0.05338,
-0.04203,
8.71611
],
[
0.03483,
6.05788,
8.70647
],
[
5.20721,
3.0111,
8.72513
],
[
5.2153,
9.04313,
8.7341
],
[
-0.01096,
5.04409,
-0.01866
],
[
-0.03773,
11.07658,
0.00258
],
[
5.21646,
1.98877,
-0.00943
],
[
5.17764,
8.06784,
0.00702
],
[
1.7221,
4.97655,
11.25561
],
[
1.69351,
10.98433,
11.24427
],
[
6.94151,
1.99481,
11.25261
],
[
6.96882,
8.042,
11.25224
],
[
6.94646,
5.01766,
-0.01755
],
[
6.95863,
11.02931,
0.02874
],
[
1.77338,
1.97737,
-0.00524
],
[
1.7909,
8.01831,
0.0077
],
[
1.72357,
2.99641,
5.52053
],
[
1.68119,
9.02046,
5.76503
],
[
6.93067,
5.97616,
5.51413
],
[
6.95222,
-0.00565,
5.51916
],
[
6.96793,
2.98634,
5.75413
],
[
6.98859,
8.99212,
5.79907
],
[
1.75222,
6.00089,
5.71162
],
[
1.76298,
0.00197,
5.68067
],
[
-0.86722,
1.52782,
5.64006
],
[
-0.88295,
7.53543,
5.6054
],
[
4.34374,
4.55434,
5.64065
],
[
4.35562,
10.5578,
5.57797
],
[
-0.87126,
4.49122,
5.63218
],
[
-0.89416,
10.54453,
5.5979
],
[
4.33083,
1.46138,
5.60972
],
[
4.36264,
7.5356,
5.60593
],
[
3.49119,
3.02271,
4.47053
],
[
3.51759,
9.12927,
4.48892
],
[
8.70065,
6.0064,
4.44665
],
[
8.66752,
12.04861,
4.44923
],
[
5.20766,
2.97896,
6.80676
],
[
5.23311,
8.99008,
6.82407
],
[
-0.00446,
6.00854,
6.78755
],
[
-0.01404,
12.05042,
6.78893
],
[
3.44422,
0.10441,
4.41396
],
[
3.47253,
6.05517,
4.4651
],
[
8.68445,
3.02877,
4.5047
],
[
8.63021,
9.06961,
4.48784
],
[
5.2026,
-0.07432,
6.6946
],
[
5.23966,
6.03994,
6.75423
],
[
0.02121,
3.03541,
6.77091
],
[
-0.04159,
9.06987,
6.70545
],
[
0.82109,
1.47649,
4.47724
],
[
0.83414,
7.53,
4.51846
],
[
6.04987,
4.48032,
4.47689
],
[
5.93014,
10.53477,
4.51055
],
[
7.86223,
1.45159,
6.78625
],
[
7.8856,
7.49325,
6.78861
],
[
2.64434,
4.48954,
6.77174
],
[
2.77758,
10.57268,
6.59683
],
[
6.10796,
1.50237,
4.4889
],
[
6.09874,
7.52759,
4.50177
],
[
0.8866,
4.52202,
4.4799
],
[
0.85955,
10.54455,
4.52288
],
[
2.6008,
1.48503,
6.76792
],
[
2.65398,
7.50229,
6.67567
],
[
7.81028,
4.50892,
6.77973
],
[
7.80285,
10.55001,
6.76018
],
[
-0.00594,
3.04994,
-0.02473
],
[
-0.007,
9.09938,
0.00762
],
[
5.23991,
0.01508,
0.05719
],
[
5.18097,
6.04916,
0.02909
],
[
8.71515,
1.78879,
1.86121
],
[
8.73014,
7.8147,
1.86518
],
[
3.48868,
4.77259,
1.86383
],
[
3.46535,
10.82409,
1.8663
],
[
-0.00715,
1.75807,
9.39218
],
[
-0.05844,
7.75739,
9.46478
],
[
5.1437,
4.80745,
9.37823
],
[
5.19805,
10.82665,
9.41684
],
[
1.91647,
2.16397,
1.86629
],
[
1.90077,
8.18704,
1.89919
],
[
7.12755,
5.17915,
1.85858
],
[
7.10827,
11.20375,
1.90387
],
[
6.78796,
2.15621,
9.38219
],
[
6.83416,
8.24501,
9.39167
],
[
1.56225,
5.1441,
9.39127
],
[
1.5562,
11.25156,
9.43291
],
[
4.99944,
2.11167,
1.86093
],
[
4.97727,
8.12078,
1.89022
],
[
-0.23678,
5.10695,
1.85142
],
[
-0.25865,
11.13459,
1.87367
],
[
3.73059,
2.00489,
9.38593
],
[
3.80054,
8.08526,
9.47127
],
[
8.93708,
5.10757,
9.39167
],
[
8.90361,
11.15902,
9.40726
],
[
1.73534,
0.02085,
0.24644
],
[
1.73586,
6.04585,
0.25193
],
[
6.95137,
3.04672,
0.20006
],
[
6.95195,
9.08028,
0.26337
],
[
6.96658,
6.06189,
11.01249
],
[
6.99076,
0.02265,
11.06049
],
[
1.77504,
3.01967,
11.01812
],
[
1.757,
9.0542,
11.12157
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__file2_28"
] | null |
data/MD/3016/MD_5125205270919755742423016.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "accuarte", "IBRION": "2", "NSW": "41", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LORBIT": "11", "#NEDOS": "602", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 6 0", "#LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "5125205270919755742423016841576408864889331221185388880337291879636261274487333688260031072892884316526167704362023667592618457752277533488201059105727751", "id": "MD_5125205270919755742423016"}
|
PO_1029107555396506327883754
|
10291075553965063278837545702250238681965673405539991638225875050311762157689895151001199761709870225334475067965475023949765320789146339170827782515747078
| 2025-04-16T16:03:53
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -802.641031
|
[
[
-0.019118,
-0.011797,
0.013029
],
[
-0.004684,
-0.010011,
-0.003824
],
[
-0.004405,
0.004966,
-0.004415
],
[
0.000683,
-0.000087,
-0.002424
],
[
-0.000319,
0.000299,
0.001485
],
[
-0.011306,
0.002118,
-0.004762
],
[
0.001847,
-0.003539,
0.000512
],
[
0.016464,
-0.001761,
0.021214
],
[
0.012552,
0.00127,
0.014665
],
[
0.007241,
-0.001218,
-0.010973
],
[
-0.00264,
0.002414,
-0.01052
],
[
0.000012,
-0.001384,
-0.002212
],
[
0.000159,
0.002794,
-0.003038
],
[
-0.008879,
0.002164,
0.003358
],
[
0.000617,
-0.004116,
-0.005601
],
[
-0.005472,
-0.001564,
-0.006689
],
[
0.002879,
0.002863,
-0.001899
],
[
-0.003435,
0.006029,
-0.001257
],
[
-0.004045,
-0.004897,
-0.002876
],
[
-0.005667,
0.00511,
0.004169
],
[
0.000665,
0.002832,
-0.001682
],
[
-0.012812,
0.001603,
-0.000959
],
[
-0.003355,
-0.003057,
-0.007497
],
[
-0.003592,
0.002968,
0.000287
],
[
0.000449,
-0.002054,
-0.000286
],
[
0.010814,
-0.005782,
0.000371
],
[
0.000241,
0.013765,
-0.00129
],
[
-0.004084,
0.000899,
-0.002223
],
[
-0.000933,
0.008312,
-0.001271
],
[
-0.004283,
-0.001168,
-0.005097
],
[
-0.002618,
-0.007403,
0.000757
],
[
0.00084,
-0.004225,
-0.001531
],
[
0.000093,
0.004287,
-0.001791
],
[
-0.009349,
0.005002,
-0.003967
],
[
-0.00464,
-0.00266,
-0.006729
],
[
0.001831,
-0.001734,
0.004396
],
[
0.002846,
-0.012012,
0.001516
],
[
-0.002085,
0.000248,
-0.007792
],
[
0.00669,
0.006085,
-0.003384
],
[
0.001603,
-0.001771,
0.003877
],
[
0.001071,
-0.000703,
0.006605
],
[
-0.002123,
-0.00196,
-0.005468
],
[
0.000047,
0.002195,
-0.00184
],
[
0.008882,
0.002084,
0.006823
],
[
0.003559,
0.002245,
-0.00176
],
[
0.001212,
0.00023,
-0.002804
],
[
0.001902,
-0.005744,
0.003199
],
[
-0.000601,
-0.001265,
0.001393
],
[
-0.001965,
0.003695,
0.002701
],
[
-0.002827,
0.000147,
-0.006181
],
[
-0.000629,
0.00082,
-0.007447
],
[
0.014692,
0.002183,
0.001626
],
[
0.003048,
-0.006907,
-0.006226
],
[
-0.012749,
0.000253,
-0.008891
],
[
0.007178,
0.012507,
-0.008008
],
[
0.001123,
-0.003116,
0.00261
],
[
0.002629,
0.001381,
0.002415
],
[
-0.004989,
-0.002442,
0.002648
],
[
-0.005458,
0.001401,
0.003434
],
[
-0.009499,
-0.001427,
0.005987
],
[
0.013915,
-0.002234,
-0.006369
],
[
-0.002207,
-0.000984,
-0.003559
],
[
0.013526,
-0.009806,
0.001125
],
[
0.008086,
-0.002695,
0.000547
],
[
0.008575,
0.002029,
0.003548
],
[
-0.002471,
-0.000877,
-0.001251
],
[
0.000312,
0.003989,
-0.008942
],
[
0.018096,
0.000057,
0.026967
],
[
0.007595,
0.00417,
0.001171
],
[
-0.005223,
-0.004261,
-0.001444
],
[
0.000324,
-0.002706,
-0.00121
],
[
0.002135,
-0.002151,
-0.003955
],
[
0.002905,
0.000791,
-0.007016
],
[
-0.005254,
0.000797,
-0.007308
],
[
-0.003598,
0.001522,
-0.003616
],
[
-0.002274,
0.000525,
0.0037
],
[
-0.004903,
-0.001369,
-0.006523
],
[
-0.005333,
-0.000488,
-0.012221
],
[
-0.000248,
0.003209,
-0.005492
],
[
0.006326,
0.001308,
0.015619
],
[
0.012855,
-0.000681,
0.010274
],
[
0.00254,
0.000952,
-0.001673
],
[
-0.000257,
0.001842,
0.005184
],
[
0.001894,
-0.00006,
0.010456
],
[
0.005266,
-0.0061,
0.003426
],
[
0.004513,
-0.001575,
0.004648
],
[
0.006274,
0.007878,
0.00299
],
[
0.007005,
-0.010599,
0.01497
],
[
0.005242,
0.002605,
0.012364
],
[
-0.011918,
0.00394,
-0.011058
],
[
-0.00761,
-0.000358,
-0.009088
],
[
-0.000178,
-0.000492,
-0.004341
],
[
-0.001999,
-0.006403,
0.00054
],
[
-0.005709,
0.000966,
0.001276
],
[
-0.001626,
0.006642,
-0.000941
],
[
0.001732,
-0.000232,
-0.008819
],
[
0.001307,
0.000107,
-0.007867
],
[
-0.00306,
-0.000211,
0.013982
],
[
-0.00495,
0.00067,
0.007163
],
[
-0.007015,
-0.002055,
-0.000275
],
[
0.010154,
-0.003672,
-0.005012
],
[
-0.007937,
0.004153,
-0.000321
],
[
0.001984,
0.008015,
-0.003041
],
[
0.00877,
0.000441,
0.006376
],
[
0.004694,
0.003103,
0.007011
],
[
-0.007388,
-0.001404,
-0.002202
],
[
-0.006924,
-0.000491,
-0.003436
],
[
-0.004959,
0.000731,
0.013638
],
[
0.001694,
-0.002694,
0.002933
],
[
-0.009933,
-0.001152,
-0.006764
],
[
-0.000056,
0.005946,
0.009378
]
] |
[] | null | null | null | null | null | null | 0.032476
| 0.009003
| null |
CO_7427152165832945397193593
|
7427152165832945397193593924851113364620970593638325703944893915118971925896836460564233442241813125817822782636730555872344303154176425205873472438609859
|
6622025597281974856117730934714844644163930653716861341662781565480860167278351582878636455943174726659751350354491388930998128805857437887648638929111887
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.11431,
2.26208,
7.16346
],
[
2.27028,
6.57165,
6.99384
],
[
2.27073,
9.95912,
6.99501
],
[
6.96462,
2.26831,
3.67835
],
[
6.98499,
5.26789,
3.67934
],
[
6.98307,
8.26883,
3.64916
],
[
6.98388,
11.26808,
3.68068
],
[
6.84129,
0.78353,
8.95422
],
[
6.84301,
3.75327,
8.95467
],
[
6.90433,
6.75934,
8.95196
],
[
6.90031,
9.77661,
8.95249
],
[
2.32951,
2.26773,
1.59648
],
[
2.36825,
5.27634,
1.64212
],
[
2.39309,
8.2677,
1.63808
],
[
2.36867,
11.25853,
1.64219
],
[
5.1316,
0.74548,
6.55556
],
[
5.13171,
3.79286,
6.55476
],
[
5.23905,
6.75207,
6.4962
],
[
5.23915,
9.78726,
6.49625
],
[
3.96004,
2.27737,
4.11147
],
[
3.97703,
5.27676,
4.16573
],
[
3.95689,
8.27426,
4.18598
],
[
3.97552,
11.27494,
4.16734
],
[
0.5803,
0.71053,
9.47219
],
[
0.58324,
3.82296,
9.4714
],
[
0.65675,
6.7932,
9.47844
],
[
0.64551,
9.74807,
9.47688
],
[
8.61784,
2.27201,
1.15348
],
[
8.63988,
5.28144,
1.1714
],
[
8.66807,
8.26677,
1.1773
],
[
8.63744,
11.25928,
1.17322
],
[
0.76586,
0.75757,
4.18223
],
[
0.76544,
3.78385,
4.18235
],
[
0.7534,
6.77113,
4.21658
],
[
0.75391,
9.77109,
4.21763
],
[
8.43024,
2.26753,
6.38756
],
[
8.55419,
5.21916,
6.4066
],
[
8.53995,
8.26687,
6.41111
],
[
8.5536,
11.31409,
6.40539
],
[
5.40391,
0.74079,
1.13074
],
[
5.4033,
3.79846,
1.12922
],
[
5.40496,
6.77949,
1.0912
],
[
5.40734,
9.76251,
1.09126
],
[
3.85224,
2.26999,
9.63125
],
[
3.86631,
5.25831,
9.52574
],
[
3.86799,
8.26906,
9.5177
],
[
3.86362,
11.27748,
9.52642
],
[
2.59258,
0.77522,
3.54116
],
[
2.59251,
3.76386,
3.54049
],
[
2.60211,
6.76378,
3.58915
],
[
2.60167,
9.77599,
3.58929
],
[
6.44854,
2.26734,
6.98468
],
[
6.52594,
5.16881,
7.0139
],
[
6.58301,
8.2681,
7.0814
],
[
6.52645,
11.36465,
7.01614
],
[
7.31304,
0.76,
1.79454
],
[
7.31251,
3.77872,
1.79356
],
[
7.32563,
6.77226,
1.75552
],
[
7.32588,
9.76619,
1.75743
],
[
1.91286,
2.2657,
9.35742
],
[
2.01387,
5.27398,
9.03355
],
[
2.05068,
8.26366,
8.90211
],
[
2.00722,
11.25307,
9.03937
],
[
3.5683,
0.68504,
0.22207
],
[
3.56859,
3.85181,
0.22155
],
[
3.57146,
6.76469,
0.11479
],
[
3.57195,
9.76984,
0.11614
],
[
5.65273,
2.26896,
10.39204
],
[
5.65603,
5.26481,
10.29676
],
[
5.65435,
8.26817,
10.26514
],
[
5.65489,
11.27095,
10.29744
],
[
8.24676,
0.78503,
4.98598
],
[
8.24659,
3.75208,
4.98486
],
[
8.24948,
6.76855,
4.97547
],
[
8.24951,
9.77106,
4.97996
],
[
1.05225,
2.27018,
5.27835
],
[
1.08317,
5.27437,
5.39451
],
[
1.10143,
8.27114,
5.45028
],
[
1.08373,
11.26508,
5.39799
],
[
4.40013,
0.75383,
8.33509
],
[
4.40222,
3.78362,
8.33492
],
[
4.36981,
6.73601,
8.3846
],
[
4.36872,
9.79859,
8.3838
],
[
4.78949,
2.26887,
2.33344
],
[
4.79582,
5.23632,
2.33065
],
[
4.76023,
8.27001,
2.28659
],
[
4.79549,
11.29899,
2.33134
],
[
9.18174,
0.87975,
7.62965
],
[
9.18168,
3.6532,
7.62854
],
[
9.13843,
6.71392,
7.61031
],
[
9.14534,
9.82214,
7.61855
],
[
0.24519,
2.26889,
3.02796
],
[
0.24995,
5.28431,
3.0627
],
[
0.26123,
8.27244,
3.07226
],
[
0.2495,
11.25286,
3.06179
],
[
0.76472,
0.74427,
0.76607
],
[
0.76555,
3.79152,
0.76691
],
[
0.81147,
6.77693,
0.78765
],
[
0.81206,
9.76062,
0.77482
],
[
8.37701,
2.26787,
9.87584
],
[
8.45688,
5.22771,
9.82666
],
[
8.48263,
8.27501,
9.83243
],
[
8.45175,
11.30881,
9.82793
],
[
5.42307,
0.75682,
4.64489
],
[
5.42329,
3.77998,
4.64402
],
[
5.41868,
6.77191,
4.54677
],
[
5.41811,
9.7662,
4.54836
],
[
4.03692,
2.26867,
6.0973
],
[
3.87449,
5.14533,
6.11109
],
[
3.8075,
8.26743,
6.15396
],
[
3.87311,
11.39101,
6.11417
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__02_16"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1029567898651485531000011
|
10295678986514855310000118281203435823884225598053126171147979324964889850523669197980149145368068589316418970128622947821053952262177895969284767218569542
| 2025-04-17T18:06:06
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -802.638576
|
[
[
-0.018637,
-0.009743,
0.009865
],
[
-0.009009,
-0.005225,
-0.005667
],
[
-0.004559,
-0.000945,
-0.005938
],
[
0.000044,
-0.001945,
0.002371
],
[
-0.001241,
-0.001349,
0.002991
],
[
-0.015934,
0.000865,
-0.006206
],
[
0.000931,
0.00128,
0.002855
],
[
0.009842,
-0.00113,
0.005768
],
[
0.008247,
0.002183,
0.015265
],
[
0.005897,
0.001145,
-0.008551
],
[
-0.000748,
0.000648,
-0.011534
],
[
-0.004094,
0.000353,
0.005006
],
[
-0.004136,
0.003309,
0.00044
],
[
-0.013328,
-0.001813,
-0.005641
],
[
-0.004767,
-0.003541,
0.00114
],
[
0.009993,
0.002072,
0.00419
],
[
0.000075,
0.002969,
0.001471
],
[
-0.004561,
0.007608,
-0.00146
],
[
-0.004035,
0.00121,
-0.008067
],
[
-0.0065,
0.003695,
0.014462
],
[
0.001919,
-0.000559,
0.004338
],
[
-0.020125,
-0.00069,
-0.004108
],
[
-0.001158,
0.008859,
-0.003047
],
[
0.001629,
0.006692,
0.009216
],
[
0.008446,
-0.000377,
0.007301
],
[
0.01617,
0.002971,
0.00069
],
[
-0.008627,
0.00235,
-0.001957
],
[
-0.002212,
0.000952,
-0.000979
],
[
-0.00497,
0.010172,
-0.000581
],
[
-0.005083,
-0.004321,
-0.009388
],
[
-0.002729,
-0.009876,
0.005658
],
[
0.000639,
-0.000241,
-0.00488
],
[
0.000704,
-0.001942,
-0.002037
],
[
-0.011525,
0.003797,
-0.005285
],
[
-0.008183,
-0.001174,
-0.004943
],
[
-0.009314,
-0.002544,
0.007008
],
[
0.003326,
-0.017299,
0.005735
],
[
-0.003413,
-0.003204,
-0.012317
],
[
0.008081,
0.012118,
-0.000631
],
[
0.001681,
0.004245,
0.006478
],
[
-0.001165,
-0.003155,
0.010963
],
[
-0.005256,
-0.000076,
-0.007775
],
[
-0.000827,
-0.005469,
-0.002255
],
[
0.021607,
0.005873,
0.005364
],
[
0.00769,
0.003163,
0.000557
],
[
0.001034,
-0.002001,
-0.006812
],
[
0.001272,
0.012215,
-0.008371
],
[
0.000234,
-0.00663,
-0.008802
],
[
0.000294,
0.008466,
-0.007947
],
[
-0.004788,
0.003987,
-0.007767
],
[
-0.004629,
-0.002482,
-0.012787
],
[
0.010229,
0.00269,
0.004545
],
[
-0.004234,
-0.021,
-0.001802
],
[
-0.007917,
0.004351,
-0.017898
],
[
-0.000213,
0.013561,
-0.00111
],
[
0.002929,
-0.000889,
0.000949
],
[
-0.002616,
-0.001782,
-0.000542
],
[
-0.006788,
-0.002174,
-0.003097
],
[
-0.010419,
0.003229,
0.002966
],
[
-0.006821,
0.000964,
0.020166
],
[
0.022053,
-0.015674,
-0.009606
],
[
-0.010941,
-0.00254,
-0.013524
],
[
0.01542,
0.006476,
-0.002205
],
[
0.004487,
-0.00043,
0.01988
],
[
0.011553,
0.007412,
0.013189
],
[
-0.009621,
-0.008456,
-0.011001
],
[
-0.007645,
-0.013028,
0.013333
],
[
0.028402,
-0.002976,
0.034813
],
[
0.003831,
-0.004105,
-0.004936
],
[
-0.003725,
0.000098,
-0.009227
],
[
-0.005511,
0.00049,
-0.006063
],
[
0.00572,
-0.000946,
-0.005948
],
[
0.005759,
-0.001474,
-0.007691
],
[
-0.004181,
0.005561,
-0.015063
],
[
-0.006768,
-0.000088,
-0.007305
],
[
0.019811,
0.001398,
-0.012702
],
[
-0.001374,
0.000108,
-0.012205
],
[
-0.001265,
0.002494,
-0.014433
],
[
0.006027,
-0.000175,
-0.006578
],
[
0.012069,
0.011099,
0.008471
],
[
0.010851,
-0.000651,
0.013329
],
[
-0.000605,
-0.012611,
-0.000491
],
[
0.00754,
0.003414,
-0.020855
],
[
0.006833,
-0.005393,
0.016653
],
[
0.011412,
-0.015994,
0.007428
],
[
0.007226,
0.002056,
-0.000613
],
[
0.008388,
0.013526,
0.007093
],
[
0.035422,
-0.0104,
0.010662
],
[
0.034335,
0.001703,
0.006392
],
[
-0.021184,
0.008393,
-0.021626
],
[
-0.007265,
-0.001948,
-0.010917
],
[
0.006648,
0.000464,
-0.006673
],
[
-0.005498,
-0.00179,
0.003743
],
[
-0.006387,
0.004643,
0.003453
],
[
-0.00596,
-0.00074,
-0.001915
],
[
-0.001784,
-0.00644,
-0.00559
],
[
-0.002936,
0.005767,
-0.000246
],
[
-0.006146,
0.002739,
0.028044
],
[
-0.006087,
-0.000028,
0.00885
],
[
0.006489,
-0.00232,
-0.00288
],
[
0.013793,
-0.00226,
-0.00434
],
[
-0.023437,
0.005783,
0.011853
],
[
0.005389,
0.004553,
-0.000518
],
[
0.002643,
0.00058,
0.006439
],
[
0.001454,
-0.003867,
0.010567
],
[
-0.012168,
-0.004955,
-0.004703
],
[
-0.015163,
0.004185,
0.000258
],
[
-0.005137,
0.001816,
0.02005
],
[
-0.00171,
-0.012509,
0.005678
],
[
-0.015179,
0.002493,
-0.002315
],
[
-0.004229,
0.010132,
0.004417
]
] |
[] | null | null | null | null | null | null | 0.045027
| 0.013323
| null |
CO_1296470707429357075694100
|
12964707074293570756941006021605629167483432836104987248490116722895576539291654405716393526227413476042100925502010249286986192425728946681237337691035031
|
6781230588940160458305689136357674006648407282157039980409681259664895347550060986492068971059257301706269632952223149989699241237469643972533680819854038
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.11537,
2.26418,
7.16269
],
[
2.27173,
6.57207,
6.9949
],
[
2.27146,
9.9599,
6.99587
],
[
6.96506,
2.26855,
3.67798
],
[
6.98562,
5.26826,
3.67905
],
[
6.98603,
8.26865,
3.65031
],
[
6.98458,
11.26786,
3.68043
],
[
6.84042,
0.78368,
8.95368
],
[
6.8425,
3.75308,
8.95282
],
[
6.90344,
6.75913,
8.9531
],
[
6.90092,
9.77637,
8.95409
],
[
2.32945,
2.26759,
1.59576
],
[
2.36889,
5.27602,
1.64182
],
[
2.3952,
8.2679,
1.63909
],
[
2.36901,
11.25918,
1.64241
],
[
5.12957,
0.7456,
6.55532
],
[
5.13085,
3.79212,
6.55402
],
[
5.24011,
6.75054,
6.49653
],
[
5.24068,
9.78731,
6.49711
],
[
3.9606,
2.27668,
4.10868
],
[
3.9769,
5.2772,
4.16508
],
[
3.95953,
8.27463,
4.18725
],
[
3.97557,
11.27336,
4.16737
],
[
0.58097,
0.70845,
9.47095
],
[
0.58262,
3.82376,
9.47069
],
[
0.65408,
6.79304,
9.4781
],
[
0.64686,
9.74728,
9.47721
],
[
8.61841,
2.27187,
1.15355
],
[
8.64104,
5.28005,
1.17146
],
[
8.66947,
8.26739,
1.17858
],
[
8.63841,
11.2606,
1.17247
],
[
0.76566,
0.75765,
4.18258
],
[
0.76539,
3.78397,
4.18263
],
[
0.75494,
6.77092,
4.21745
],
[
0.75497,
9.7709,
4.21838
],
[
8.43246,
2.2678,
6.38647
],
[
8.55459,
5.2213,
6.40584
],
[
8.54053,
8.26729,
6.41284
],
[
8.55322,
11.31281,
6.40553
],
[
5.40413,
0.7396,
1.12982
],
[
5.4037,
3.79973,
1.12765
],
[
5.40584,
6.77987,
1.09219
],
[
5.40805,
9.76288,
1.09145
],
[
3.84913,
2.26892,
9.63179
],
[
3.86494,
5.25829,
9.52563
],
[
3.86755,
8.26959,
9.51864
],
[
3.86334,
11.27702,
9.52691
],
[
2.59241,
0.77645,
3.5416
],
[
2.59182,
3.76247,
3.54092
],
[
2.60289,
6.76316,
3.5912
],
[
2.60267,
9.77616,
3.5921
],
[
6.44619,
2.26745,
6.98541
],
[
6.52618,
5.17048,
7.01483
],
[
6.58421,
8.26748,
7.08532
],
[
6.52608,
11.36312,
7.01718
],
[
7.31261,
0.76003,
1.79454
],
[
7.31267,
3.77915,
1.79368
],
[
7.32673,
6.77287,
1.75617
],
[
7.32743,
9.76561,
1.75711
],
[
1.91598,
2.26564,
9.35715
],
[
2.01063,
5.27508,
9.03546
],
[
2.05157,
8.26401,
8.90388
],
[
2.00476,
11.25346,
9.0402
],
[
3.56743,
0.68384,
0.21771
],
[
3.56689,
3.85103,
0.21871
],
[
3.57246,
6.76451,
0.11521
],
[
3.57223,
9.77374,
0.11265
],
[
5.6462,
2.26967,
10.38611
],
[
5.65553,
5.26467,
10.29674
],
[
5.65462,
8.2684,
10.26591
],
[
5.65593,
11.27148,
10.29715
],
[
8.24614,
0.78539,
4.9862
],
[
8.24615,
3.75228,
4.98535
],
[
8.25012,
6.76817,
4.97716
],
[
8.25002,
9.77042,
4.98053
],
[
1.05027,
2.27034,
5.27955
],
[
1.0834,
5.27435,
5.39555
],
[
1.10144,
8.2707,
5.45207
],
[
1.08277,
11.26486,
5.39851
],
[
4.39635,
0.75105,
8.3346
],
[
4.39897,
3.7835,
8.33312
],
[
4.36792,
6.73604,
8.38518
],
[
4.36524,
9.79975,
8.38756
],
[
4.78815,
2.26989,
2.33016
],
[
4.79333,
5.23797,
2.32958
],
[
4.75682,
8.26974,
2.28548
],
[
4.79331,
11.29699,
2.32994
],
[
9.18008,
0.88282,
7.62735
],
[
9.18032,
3.65162,
7.62698
],
[
9.14275,
6.71188,
7.61333
],
[
9.14766,
9.8231,
7.62026
],
[
0.24457,
2.26917,
3.02881
],
[
0.25123,
5.285,
3.06226
],
[
0.26324,
8.27159,
3.0718
],
[
0.25072,
11.25233,
3.06199
],
[
0.76542,
0.74467,
0.768
],
[
0.76628,
3.79105,
0.76788
],
[
0.81309,
6.77701,
0.78356
],
[
0.81402,
9.76016,
0.77351
],
[
8.37577,
2.2684,
9.87698
],
[
8.4547,
5.22826,
9.82733
],
[
8.48611,
8.274,
9.83068
],
[
8.45104,
11.30775,
9.82799
],
[
5.42257,
0.75754,
4.64432
],
[
5.4231,
3.77997,
4.64313
],
[
5.41996,
6.772,
4.54681
],
[
5.41986,
9.76607,
4.54749
],
[
4.0361,
2.2686,
6.0952
],
[
3.87385,
5.14489,
6.11019
],
[
3.8097,
8.26721,
6.15516
],
[
3.87213,
11.3912,
6.11405
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__02_13"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1079241166423278333018977
|
10792411664232783330189778090902249982863848575420478056129797171882939922800146461906639091602396049026493122925109343799027701170929687439950297269744904
| 2025-04-16T21:22:14
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.825488
|
[
[
-0.001542,
0.002277,
-0.002065
],
[
-0.075248,
0.137746,
-0.003212
],
[
-0.003811,
-0.0021,
0.0013
],
[
-0.006324,
0.001653,
-0.003701
],
[
0.001294,
-0.007788,
-0.001882
],
[
0.000754,
-0.002104,
-0.001921
],
[
-0.002832,
-0.002444,
0.002024
],
[
-0.001303,
0.002944,
-0.000453
],
[
0.001524,
-0.003959,
-0.002007
],
[
0.001246,
-0.001958,
0.000878
],
[
0.00326,
-0.003245,
-0.002249
],
[
0.000198,
0.00271,
0.002331
],
[
0.002387,
0.010788,
-0.000209
],
[
-0.001794,
-0.002686,
0.003573
],
[
-0.000059,
0.002253,
-0.00055
],
[
-0.000007,
0.001839,
0.001102
],
[
0.003314,
-0.002512,
0.002914
],
[
-0.001634,
0.002728,
-0.001568
],
[
0.000361,
-0.000487,
0.000693
],
[
0.003673,
-0.00811,
0.001101
],
[
0.004181,
0.003717,
0.003134
],
[
0.004501,
-0.003263,
-0.004605
],
[
-0.000085,
-0.003134,
0.002013
],
[
-0.004,
-0.001117,
0.000007
],
[
-0.001272,
0.002227,
0.002853
],
[
-0.000258,
0.00224,
-0.001459
],
[
0.00704,
-0.014678,
-0.000679
],
[
-0.007361,
0.008912,
-0.003937
],
[
0.001556,
-0.00806,
-0.000778
],
[
0.00032,
-0.004064,
0.001456
],
[
0.001964,
-0.000115,
0.003516
],
[
0.004141,
-0.005358,
0.003007
],
[
-0.000745,
0.002289,
0.002425
],
[
-0.001818,
-0.003765,
-0.006752
],
[
-0.008998,
0.004252,
0.002595
],
[
0.000784,
-0.000445,
0.000006
],
[
0.002742,
-0.000886,
-0.01555
],
[
0.000214,
0.000761,
-0.002133
],
[
-0.001262,
-0.000165,
-0.000658
],
[
0.00183,
0.001687,
0.000422
],
[
-0.003791,
0.002308,
-0.002462
],
[
0.000757,
0.002718,
0.006474
],
[
0.003381,
-0.006366,
0.000426
],
[
-0.00013,
-0.000137,
0.00182
],
[
0.004196,
0.005372,
-0.000033
],
[
-0.001073,
-0.001331,
-0.00007
],
[
-0.005668,
-0.005486,
0.001351
],
[
0.001503,
0.001645,
0.003563
],
[
0.001649,
-0.002191,
0.003017
],
[
-0.000725,
-0.001804,
-0.004154
],
[
-0.001471,
-0.004503,
0.004228
],
[
-0.000862,
-0.000835,
-0.002704
],
[
-0.003876,
-0.000764,
0.001547
],
[
0.001643,
0.002119,
-0.000762
],
[
0.00132,
-0.00014,
-0.001595
],
[
-0.003492,
-0.004175,
-0.001591
],
[
0.000055,
-0.005378,
0.004944
],
[
-0.000376,
0.003972,
0.00019
],
[
0.002327,
-0.001986,
0.000979
],
[
0.001512,
0.001091,
-0.000662
],
[
-0.001978,
0.000622,
0.005404
],
[
0.001564,
0.000521,
0.001
],
[
0.001563,
0.002354,
0.001013
],
[
0.000113,
-0.002869,
-0.003807
],
[
0.000182,
-0.003863,
-0.004199
],
[
0.000199,
0.000762,
0.001299
],
[
0.009327,
0.001598,
0.002226
],
[
0.002751,
-0.001509,
0.001422
],
[
-0.003673,
0.000357,
0.000106
],
[
-0.00181,
-0.001464,
-0.001774
],
[
0.000616,
-0.005525,
0.001247
],
[
-0.001192,
-0.001487,
-0.000333
],
[
0.000672,
0.00497,
-0.00149
],
[
-0.000033,
-0.005245,
-0.007078
],
[
0.003352,
-0.00116,
0.002492
],
[
-0.00203,
-0.000917,
-0.003061
],
[
-0.00376,
0.001402,
0.000543
],
[
-0.000193,
-0.000566,
0.003653
],
[
0.003003,
-0.003768,
0.003106
],
[
0.001297,
-0.00127,
-0.002966
],
[
-0.003826,
0.005215,
-0.003673
],
[
0.000813,
0.000646,
-0.000351
],
[
0.001632,
-0.000744,
0.00016
],
[
0.001939,
-0.003679,
-0.008128
],
[
0.003446,
0.002004,
0.008665
],
[
0.00267,
0.004232,
0.000264
],
[
0.017532,
-0.003516,
0.010879
],
[
-0.00023,
-0.000655,
-0.001602
],
[
0.002694,
-0.002178,
0.002215
],
[
-0.015608,
-0.002893,
0.003352
],
[
0.008223,
-0.008448,
-0.000207
],
[
0.003876,
0.000941,
0.000856
],
[
-0.008317,
0.00633,
-0.000487
],
[
0.014679,
-0.006557,
0.008414
],
[
-0.004127,
-0.002528,
-0.002893
],
[
-0.006724,
-0.003833,
-0.004069
],
[
0.0033,
0.001741,
0.003518
],
[
-0.000028,
-0.002391,
0.000401
],
[
0.001418,
-0.002577,
0.001442
],
[
-0.004876,
-0.004169,
-0.00284
],
[
0.004988,
0.002094,
0.002349
],
[
-0.00369,
0.006802,
-0.000615
],
[
0.005116,
-0.014156,
-0.006103
],
[
-0.006192,
0.002626,
-0.001429
],
[
0.008162,
-0.011972,
-0.000079
],
[
-0.002395,
-0.006901,
-0.005229
],
[
0.007195,
0.00644,
0.00272
],
[
-0.001999,
0.00275,
-0.000322
],
[
0.009004,
-0.025611,
0.003388
],
[
-0.005332,
-0.000055,
-0.002104
],
[
0.006346,
0.000244,
-0.000795
],
[
0.010541,
0.001509,
-0.003364
],
[
-0.00235,
0.001044,
0.000655
],
[
-0.000643,
-0.002669,
0.001566
],
[
0.004263,
-0.006382,
-0.000726
],
[
0.005999,
0.000337,
0.00363
],
[
0.00362,
-0.001677,
0.001716
],
[
-0.002741,
-0.000835,
-0.003372
],
[
0.007839,
-0.006184,
-0.002093
]
] |
[] | null | null | null | null | null | null | 0.156992
| 0.007302
| null |
CO_1063728925028351348772503
|
10637289250283513487725030000751713306469653586352690870196862974842388875356683870570367869604882145610548058012210360858501064028476446463171092196767134
|
11280735005097905000315420931249283484911385412945832391404334347984782111617303815091602392801496734431363670417472936371593723259150317956542636488288260
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.50793,
-0.04059,
8.42115
],
[
2.26508,
7.31282,
8.73459
],
[
8.71386,
3.01995,
8.4261
],
[
8.92933,
9.09688,
8.41932
],
[
5.15335,
6.06783,
2.81769
],
[
5.1899,
0.03773,
2.79862
],
[
-0.01778,
3.01102,
2.8196
],
[
0.03564,
9.06735,
2.83289
],
[
6.93628,
3.06115,
2.7571
],
[
6.9983,
9.10766,
2.81695
],
[
1.77203,
0.00368,
2.71731
],
[
1.67544,
6.04388,
2.71746
],
[
1.8296,
3.13039,
8.47598
],
[
7.0214,
0.01243,
8.49737
],
[
6.77252,
6.14552,
8.51734
],
[
8.72359,
0.04972,
2.5426
],
[
8.64491,
6.06701,
2.51527
],
[
3.46065,
3.03432,
2.55893
],
[
3.49485,
9.07496,
2.62244
],
[
0.09191,
-0.00226,
8.71332
],
[
-0.22454,
5.95313,
8.6585
],
[
5.20342,
3.08323,
8.73094
],
[
5.36072,
9.1345,
8.72293
],
[
-0.13196,
5.00733,
0.00379
],
[
0.01035,
11.13634,
0.00965
],
[
5.20778,
2.04316,
-0.00156
],
[
5.36231,
8.11389,
0.10613
],
[
1.61093,
5.01474,
11.24159
],
[
1.81591,
10.96912,
11.1945
],
[
6.93955,
2.0363,
11.23834
],
[
7.03534,
8.11527,
11.26637
],
[
6.86203,
5.07521,
-0.00566
],
[
6.99773,
11.10248,
0.04743
],
[
1.78762,
1.99018,
-0.01598
],
[
1.79499,
8.05174,
-0.00321
],
[
1.72301,
3.01086,
5.49902
],
[
1.72173,
9.11119,
5.61323
],
[
6.96624,
6.00042,
5.49713
],
[
6.94684,
12.10407,
5.51415
],
[
6.96794,
3.03204,
5.73481
],
[
7.02293,
9.00427,
5.81079
],
[
1.7838,
6.01155,
5.65988
],
[
1.77844,
0.04745,
5.70554
],
[
-0.87174,
1.54238,
5.62636
],
[
-0.82861,
7.55693,
5.55574
],
[
4.34057,
4.59628,
5.70028
],
[
4.3808,
10.6209,
5.61508
],
[
-0.86725,
4.501,
5.61015
],
[
-0.8954,
10.57238,
5.61929
],
[
4.34556,
1.5112,
5.59431
],
[
4.40532,
7.53808,
5.64962
],
[
3.50817,
3.05598,
4.46487
],
[
3.46898,
9.17912,
4.54369
],
[
8.70109,
6.04423,
4.43484
],
[
8.71778,
12.07188,
4.46348
],
[
5.2109,
3.01859,
6.80695
],
[
5.25795,
9.04446,
6.82495
],
[
0.01756,
6.0493,
6.76159
],
[
0.0223,
12.0666,
6.79095
],
[
3.46292,
0.12396,
4.41815
],
[
3.46889,
6.11019,
4.47267
],
[
8.68797,
3.05679,
4.49149
],
[
8.68508,
9.12078,
4.49223
],
[
5.22577,
12.0652,
6.70634
],
[
5.28085,
6.08555,
6.68749
],
[
0.00881,
3.05881,
6.75292
],
[
0.09329,
9.08868,
6.63611
],
[
0.82623,
1.46785,
4.47018
],
[
0.80928,
7.5042,
4.42725
],
[
6.04345,
4.51368,
4.4801
],
[
5.9519,
10.57606,
4.53366
],
[
7.87054,
1.48144,
6.76568
],
[
7.93654,
7.53916,
6.78579
],
[
2.60139,
4.51811,
6.69017
],
[
2.84064,
10.66614,
6.64156
],
[
6.12279,
1.5301,
4.47125
],
[
6.11821,
7.58596,
4.50849
],
[
0.88555,
4.52668,
4.44531
],
[
0.96297,
10.49641,
4.53609
],
[
2.60399,
1.54445,
6.76106
],
[
2.56933,
7.70381,
6.55558
],
[
7.81489,
4.5467,
6.76111
],
[
7.84956,
10.57057,
6.78351
],
[
10.43018,
3.07025,
-0.00949
],
[
0.0708,
9.08937,
0.03351
],
[
5.23182,
0.03207,
0.02854
],
[
5.1148,
6.12471,
0.10063
],
[
8.71864,
1.82845,
1.8661
],
[
8.78661,
7.85803,
1.89513
],
[
3.45048,
4.7974,
1.8731
],
[
3.5326,
10.80628,
1.84716
],
[
0.02519,
1.80163,
9.35962
],
[
0.00751,
7.68357,
9.3619
],
[
5.10314,
4.83103,
9.4176
],
[
5.2449,
10.89634,
9.41587
],
[
1.91732,
2.16119,
1.85432
],
[
2.0063,
8.22669,
1.89876
],
[
7.0736,
5.2246,
1.87516
],
[
7.14026,
11.28423,
1.92148
],
[
6.77212,
2.17958,
9.37222
],
[
6.95856,
8.33212,
9.40311
],
[
1.39396,
5.22781,
9.37483
],
[
1.6162,
11.2255,
9.38685
],
[
4.98061,
2.12919,
1.8606
],
[
5.04825,
8.21359,
1.95651
],
[
-0.30145,
5.07852,
1.86745
],
[
-0.20889,
11.17454,
1.88925
],
[
3.72276,
2.07384,
9.3782
],
[
4.095,
8.07388,
9.54813
],
[
8.7304,
5.11052,
9.38374
],
[
8.96891,
11.20365,
9.39323
],
[
1.76433,
0.00703,
0.21778
],
[
1.65354,
6.04455,
0.26807
],
[
6.93982,
3.07023,
0.22714
],
[
7.04372,
9.14348,
0.32986
],
[
6.93061,
6.13048,
11.05288
],
[
7.02336,
0.04828,
11.04745
],
[
1.77519,
3.09208,
10.99508
],
[
1.88059,
8.98007,
10.99535
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__02_30"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_1078970402766233497275535
|
10789704027662334972755357540011016588114084932471700779775191185386495053466672707917288679534740875961569694804980082883967595762409751624481962933664109
| 2025-04-16T18:15:45
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.172724
|
[
[
0.082645,
-0.886647,
-0.08724
],
[
-0.028906,
-0.019851,
0.014919
],
[
0.013786,
-0.126684,
-0.023892
],
[
-0.002832,
0.006596,
0.009842
],
[
-0.010494,
0.011168,
0.008494
],
[
-0.004206,
0.003763,
0.009543
],
[
0.005987,
0.014287,
-0.003167
],
[
0.016323,
0.009053,
0.000176
],
[
-0.019294,
0.018739,
-0.036638
],
[
-0.031998,
-0.002834,
-0.002552
],
[
0.023075,
0.000586,
0.01493
],
[
0.004842,
0.011273,
0.02032
],
[
-0.025214,
0.005509,
-0.009164
],
[
-0.015586,
0.0102,
-0.007716
],
[
0.00073,
0.013206,
0.000771
],
[
0.052677,
0.009502,
0.017783
],
[
-0.094655,
-0.010121,
-0.028734
],
[
-0.030942,
0.049632,
0.033881
],
[
0.021511,
0.016819,
-0.01125
],
[
0.003119,
-0.007554,
0.02506
],
[
0.014826,
0.013176,
-0.02133
],
[
0.013085,
0.001479,
-0.016967
],
[
0.008198,
0.021749,
0.001512
],
[
-0.022161,
0.035467,
0.02046
],
[
0.030259,
-0.030063,
-0.045826
],
[
-0.08395,
-0.013153,
-0.002674
],
[
0.060698,
0.013069,
0.00496
],
[
-0.006075,
0.020219,
-0.003747
],
[
-0.029276,
-0.011806,
-0.015092
],
[
-0.022976,
0.008034,
-0.001072
],
[
-0.003476,
0.007727,
0.006916
],
[
0.003577,
0.026684,
0.023383
],
[
0.015935,
-0.006863,
0.041736
],
[
0.007924,
-0.010119,
-0.000492
],
[
-0.000876,
0.004289,
-0.030865
],
[
0.025074,
0.014282,
0.015741
],
[
-0.056589,
0.028935,
0.005721
],
[
-0.005426,
0.00963,
-0.003163
],
[
-0.001414,
-0.015243,
0.007214
],
[
-0.028411,
0.029191,
-0.040655
],
[
-0.005889,
-0.006326,
0.006504
],
[
-0.030653,
0.004972,
-0.020921
],
[
-0.0078,
0.012375,
0.040658
],
[
-0.002532,
0.028023,
-0.062581
],
[
-0.021859,
-0.007531,
-0.000665
],
[
0.029302,
0.020138,
-0.004817
],
[
0.035409,
0.003987,
-0.009263
],
[
0.005914,
-0.003366,
0.003077
],
[
0.022738,
0.017736,
0.002068
],
[
-0.005946,
0.01561,
-0.029908
],
[
0.06496,
0.000633,
-0.060903
],
[
0.029064,
-0.056758,
0.000342
],
[
-0.033862,
0.153005,
-0.027606
],
[
-0.03662,
-0.025461,
-0.039922
],
[
0.008672,
-0.013618,
0.015172
],
[
-0.060813,
0.026169,
-0.05818
],
[
-0.003661,
0.000206,
0.035409
],
[
-0.073722,
-0.001398,
-0.033233
],
[
-0.005343,
0.008164,
-0.000116
],
[
-0.001135,
-0.042578,
-0.167821
],
[
-0.094269,
0.08431,
0.03194
],
[
0.023887,
0.03176,
-0.008192
],
[
0.045955,
0.016131,
-0.098594
],
[
0.045909,
0.013155,
0.021849
],
[
-0.018905,
-0.048757,
0.045263
],
[
0.037728,
0.070318,
0.078503
],
[
0.004727,
0.002265,
0.004798
],
[
0.027979,
-0.027071,
0.022699
],
[
0.018937,
0.057552,
0.081659
],
[
0.005291,
-0.021038,
0.06134
],
[
0.005191,
0.040901,
0.048938
],
[
0.016805,
0.014862,
0.011793
],
[
0.010798,
0.020558,
-0.008397
],
[
0.005683,
-0.010432,
0.026877
],
[
-0.049931,
-0.001134,
0.032843
],
[
0.060198,
0.004217,
0.070156
],
[
0.012486,
0.003442,
-0.001377
],
[
0.026964,
-0.075263,
0.054362
],
[
0.040384,
0.078016,
0.094172
],
[
0.035636,
-0.011953,
0.014313
],
[
0.046671,
0.002688,
-0.01187
],
[
0.058585,
0.079394,
-0.03481
],
[
0.052072,
-0.011843,
0.007932
],
[
0.025356,
-0.077075,
-0.017944
],
[
0.017742,
0.12339,
-0.023694
],
[
0.055533,
-0.054714,
-0.013081
],
[
0.041427,
0.060455,
-0.036652
],
[
-0.039033,
-0.037285,
0.026399
],
[
-0.171958,
0.092555,
-0.015924
],
[
-0.020363,
0.025149,
0.036121
],
[
-0.037512,
-0.035206,
-0.002836
],
[
0.012897,
0.005636,
0.024947
],
[
-0.007304,
0.003002,
0.001606
],
[
-0.046923,
-0.082831,
-0.039091
],
[
-0.032964,
0.092148,
-0.028047
],
[
0.013189,
0.028454,
-0.014746
],
[
-0.010428,
-0.002247,
0.011912
],
[
-0.012403,
-0.000987,
-0.048147
],
[
-0.006188,
0.010681,
0.023734
],
[
0.01794,
0.026873,
-0.013727
],
[
-0.046117,
0.008773,
0.021769
],
[
0.004874,
-0.042059,
0.005207
],
[
0.020588,
0.001169,
0.013569
],
[
0.020265,
-0.003204,
0.00392
],
[
-0.037681,
0.007714,
-0.030066
],
[
0.018738,
0.037303,
0.066442
],
[
-0.016672,
0.017971,
-0.02794
],
[
-0.052257,
-0.078221,
0.027483
],
[
0.069342,
0.199233,
0.011311
],
[
0.034122,
-0.044608,
-0.009325
],
[
-0.018724,
-0.001456,
0.022184
]
] |
[] | null | null | null | null | null | null | 0.894754
| 0.061168
| null |
CO_1037764730768538420426050
|
10377647307685384204260509551802351612031261723855614300610004334000884218837230614412462883323757989370573711211015347636688009088053553814971855745805468
|
2226583793937524433355354357126276975240592092904635852071847552763652051831981050512556079608956479781823006884951325534299339466396816955053789392076198
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.1703,
1.6695,
7.11742
],
[
2.25312,
6.58414,
6.99637
],
[
2.27551,
9.95109,
7.0096
],
[
6.96484,
2.26298,
3.65767
],
[
6.98923,
5.28283,
3.68531
],
[
6.98831,
8.26584,
3.662
],
[
6.97461,
11.27957,
3.68519
],
[
6.84173,
0.78262,
8.94537
],
[
6.84268,
3.7445,
8.9727
],
[
6.87382,
6.73829,
8.94564
],
[
6.90879,
9.76469,
8.9649
],
[
2.31797,
2.26646,
1.60014
],
[
2.35809,
5.27897,
1.64214
],
[
2.39209,
8.26427,
1.63869
],
[
2.35584,
11.25971,
1.64387
],
[
5.13622,
0.77153,
6.54725
],
[
5.15414,
3.7902,
6.53836
],
[
5.18501,
6.78717,
6.54788
],
[
5.25581,
9.77132,
6.48573
],
[
3.9911,
2.30199,
4.08388
],
[
3.99133,
5.24635,
4.15815
],
[
3.98522,
8.24259,
4.16895
],
[
3.96739,
11.30703,
4.16621
],
[
0.54952,
0.73425,
9.48096
],
[
0.59994,
3.822,
9.45264
],
[
0.57045,
6.7946,
9.45853
],
[
0.68706,
9.73378,
9.49463
],
[
8.60522,
2.27559,
1.15046
],
[
8.60959,
5.2739,
1.14693
],
[
8.65165,
8.26774,
1.17966
],
[
8.61742,
11.27007,
1.1764
],
[
0.76714,
0.79693,
4.19874
],
[
0.76611,
3.79319,
4.18825
],
[
0.76541,
6.75864,
4.21832
],
[
0.77026,
9.77243,
4.19524
],
[
8.46693,
2.29103,
6.37203
],
[
8.55934,
5.2253,
6.40438
],
[
8.54713,
8.27042,
6.40203
],
[
8.5574,
11.29518,
6.40261
],
[
5.36722,
0.74214,
1.08465
],
[
5.40378,
3.82004,
1.15251
],
[
5.37233,
6.77584,
1.0561
],
[
5.40874,
9.76739,
1.1406
],
[
3.87622,
2.29588,
9.61183
],
[
3.83837,
5.23459,
9.50087
],
[
3.90226,
8.28242,
9.51024
],
[
3.8777,
11.28567,
9.53147
],
[
2.59384,
0.77858,
3.54268
],
[
2.61705,
3.78002,
3.52417
],
[
2.60891,
6.7685,
3.58894
],
[
2.69833,
9.77114,
3.52957
],
[
6.41874,
2.28138,
6.9447
],
[
6.46043,
5.25231,
6.95416
],
[
6.53182,
8.19993,
7.04111
],
[
6.49571,
11.36496,
7.02179
],
[
7.2187,
0.75755,
1.73356
],
[
7.31427,
3.77661,
1.81877
],
[
7.23802,
6.76734,
1.70382
],
[
7.32253,
9.76459,
1.76208
],
[
1.91053,
2.24145,
9.27726
],
[
1.88789,
5.38222,
9.05687
],
[
2.07312,
8.30664,
8.90647
],
[
2.02261,
11.30205,
9.00609
],
[
3.62779,
0.67549,
0.27634
],
[
3.55043,
3.79895,
0.2849
],
[
3.63978,
6.84046,
0.22413
],
[
3.58831,
9.76831,
0.12464
],
[
5.68335,
2.19997,
10.43894
],
[
5.70505,
5.32894,
10.4019
],
[
5.66464,
8.22244,
10.33733
],
[
5.64695,
11.31838,
10.34791
],
[
8.2489,
0.83477,
5.02723
],
[
8.2568,
3.73017,
4.98081
],
[
8.26052,
6.76523,
4.99697
],
[
8.18409,
9.78875,
5.02829
],
[
1.10045,
2.3136,
5.2976
],
[
1.09847,
5.26987,
5.40202
],
[
1.13815,
8.19359,
5.53798
],
[
1.12119,
11.40775,
5.51303
],
[
4.38374,
0.77107,
8.33316
],
[
4.5037,
3.74223,
8.3275
],
[
4.43604,
6.80808,
8.32521
],
[
4.39323,
9.79978,
8.39155
],
[
4.82052,
2.16403,
2.28906
],
[
4.82081,
5.38791,
2.3063
],
[
4.83178,
8.17495,
2.2638
],
[
4.84075,
11.34927,
2.28634
],
[
9.10456,
0.90067,
7.61227
],
[
9.04155,
3.62799,
7.58572
],
[
9.13698,
6.71516,
7.65286
],
[
9.09951,
9.81242,
7.61035
],
[
0.23584,
2.26653,
3.03561
],
[
0.23857,
5.30441,
3.05535
],
[
0.2264,
8.15789,
3.01112
],
[
0.20405,
11.36892,
3.02392
],
[
0.75752,
0.75165,
0.7593
],
[
0.75261,
3.78885,
0.79851
],
[
0.81007,
6.76556,
0.69848
],
[
0.80091,
9.75314,
0.80961
],
[
8.37138,
2.2667,
9.87213
],
[
8.40183,
5.21099,
9.82032
],
[
8.48806,
8.20512,
9.81788
],
[
8.44946,
11.29844,
9.82702
],
[
5.42498,
0.76169,
4.6407
],
[
5.42402,
3.78712,
4.58518
],
[
5.44162,
6.78777,
4.64525
],
[
5.39717,
9.76681,
4.52351
],
[
4.03116,
2.30801,
6.08551
],
[
3.99483,
5.28354,
6.15578
],
[
3.86502,
8.17583,
6.15594
],
[
3.8582,
11.42147,
6.13593
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__03_14"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1031349190836796943233427
|
10313491908367969432334276943742634381316043388708903932127315563723233545928907218674907705337458777366663112468941309020446008721849259197565763272963357
| 2025-04-16T18:43:26
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -148.365641
|
[
[
-0.125187,
-0.214273,
0
],
[
0.125187,
0.214273,
0
],
[
-0.125187,
0.214273,
0
],
[
0.125187,
-0.214273,
0
],
[
-0.480133,
-0.110131,
0
],
[
0.480133,
0.110131,
0
],
[
-0.480133,
0.110131,
0
],
[
0.480133,
-0.110131,
0
],
[
0.119103,
0.006589,
0
],
[
-0.119103,
-0.006589,
0
],
[
0.119103,
-0.006589,
0
],
[
-0.119103,
0.006589,
0
],
[
0.148788,
0.100085,
0
],
[
-0.148788,
-0.100085,
0
],
[
0.148788,
-0.100085,
0
],
[
-0.148788,
0.100085,
0
],
[
0.014008,
-0.003377,
0
],
[
-0.014008,
0.003377,
0
],
[
0.014008,
0.003377,
0
],
[
-0.014008,
-0.003377,
0
],
[
0.050883,
-0.074654,
0
],
[
-0.050883,
0.074654,
0
],
[
0.050883,
0.074654,
0
],
[
-0.050883,
-0.074654,
0
]
] |
[] | null | null | null | null | null | null | 0.492602
| 0.190687
| null |
CO_9784797325832261051436032
|
9784797325832261051436032881222484367059924522598663133637921816519778260730270299226907834157038086319229751091709557957665336251534927403170653758061127
|
2275153931647502836147302928479454384092221361107530173794372708423381539533372832747577074609035668832947230187326543465209025462735396201097465293504521
|
[
[
10.577313952,
0,
0
],
[
0,
8.823327624,
0
],
[
0,
0,
2.961737551
]
] |
[
[
1.23313,
0.50547,
0.74043
],
[
9.34418,
8.31786,
2.2213
],
[
6.52179,
3.9062,
2.2213
],
[
4.05553,
4.91713,
0.74043
],
[
6.4057,
0.75459,
0.74043
],
[
4.17162,
8.06874,
2.2213
],
[
1.11704,
3.65707,
2.2213
],
[
9.46027,
5.16625,
0.74043
],
[
6.80151,
2.67077,
0.74043
],
[
3.77581,
6.15256,
2.2213
],
[
1.51285,
1.74089,
2.2213
],
[
9.06446,
7.08244,
0.74043
],
[
10.425,
3.37786,
0.74043
],
[
0.15231,
5.44546,
2.2213
],
[
5.13634,
1.0338,
2.2213
],
[
5.44097,
7.78953,
0.74043
],
[
2.26451,
4.15348,
0.74043
],
[
8.3128,
4.66985,
2.2213
],
[
7.55317,
0.25819,
2.2213
],
[
3.02415,
8.56514,
0.74043
],
[
9.79473,
0.69748,
0.74043
],
[
0.78259,
8.12585,
2.2213
],
[
4.50607,
3.71418,
2.2213
],
[
6.07124,
5.10914,
0.74043
]
] |
[
true,
true,
true
] |
Fe8O16
|
FeO2
|
A2B
|
[
"Fe",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__x0_5"
] | null |
data/MD/2412/MD_2288950070278960541302412.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "8*3 16*1", "PREC accurate": "", "IBRION": "2", "NSW": "100", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "LORBIT": "11", "NEDOS": "602", "LMAXMIX": "4", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "LDAUU": "6 0", "LDAUJ": "1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 4 4 8 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002"]}, "hash": "2288950070278960541302412386505896190048610658916819823095720488158871376429863087965030506605568641408284098126346905424486227555361144748072962044472112", "id": "MD_2288950070278960541302412"}
|
PO_5171907835788796936225947
|
5171907835788796936225947324881694354670980346391391257270295756618847685862214734415468743479992428778279610796402664890371685170350252338162657963975789
| 2025-04-16T15:14:03
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.826028
|
[
[
0.000916,
0.006805,
-0.007509
],
[
-0.072457,
0.138887,
0.011233
],
[
-0.000176,
-0.000102,
0.000427
],
[
-0.007225,
0.003887,
-0.008304
],
[
-0.005674,
-0.009685,
-0.002194
],
[
0.002373,
0.000511,
0.002281
],
[
0.000752,
-0.002423,
0.002713
],
[
0.001562,
0.003766,
-0.001068
],
[
-0.001341,
-0.001733,
-0.000594
],
[
0.0009,
-0.006621,
0.00076
],
[
0.009065,
-0.000275,
-0.000887
],
[
-0.007665,
0.001255,
0.005209
],
[
0.000154,
0.008582,
0.001287
],
[
0.003086,
-0.003399,
-0.001108
],
[
-0.004103,
0.004312,
-0.002006
],
[
0.001899,
-0.000358,
0.001939
],
[
0.005814,
-0.003659,
0.001719
],
[
-0.009651,
0.001642,
-0.001459
],
[
0.007154,
-0.00808,
-0.002006
],
[
0.001992,
-0.004518,
-0.000338
],
[
0.001264,
0.003489,
0.001326
],
[
0.002013,
-0.000138,
-0.003707
],
[
-0.001805,
-0.009055,
0.005167
],
[
-0.008702,
-0.003609,
-0.003944
],
[
0.005718,
0.003829,
0.002006
],
[
-0.003458,
0.002938,
-0.002581
],
[
0.012701,
-0.02674,
-0.000264
],
[
-0.010221,
0.003708,
0.000713
],
[
-0.000538,
-0.010191,
0.000346
],
[
-0.002667,
-0.000358,
-0.002125
],
[
0.00314,
-0.004663,
0.002346
],
[
-0.001032,
-0.001308,
0.002619
],
[
-0.001705,
-0.002851,
0.00088
],
[
-0.001254,
0.001311,
-0.004064
],
[
-0.006734,
0.006075,
0.005678
],
[
0.000648,
-0.003316,
0.000996
],
[
-0.002083,
-0.003069,
-0.01375
],
[
0.001283,
0.002037,
-0.002618
],
[
0.002329,
0.002209,
0.000037
],
[
-0.000039,
0.00119,
-0.000676
],
[
-0.004667,
0.004939,
-0.004134
],
[
0.00239,
-0.00163,
0.006925
],
[
0.000874,
-0.004132,
0.000948
],
[
0.003149,
-0.000547,
0.001276
],
[
-0.001655,
0.008027,
0.001577
],
[
0.000374,
-0.002258,
-0.002223
],
[
-0.000661,
-0.00478,
-0.000137
],
[
0.00196,
0.002857,
0.00109
],
[
-0.002037,
0.002973,
0.00228
],
[
0.000097,
-0.00138,
-0.004221
],
[
0.001489,
-0.006457,
0.003225
],
[
0.000124,
-0.000582,
-0.005819
],
[
-0.007798,
0.001355,
0.001735
],
[
0.002924,
0.001644,
-0.000087
],
[
-0.000283,
0.000775,
-0.001453
],
[
-0.001367,
-0.003399,
-0.002099
],
[
-0.000633,
-0.003991,
0.007498
],
[
-0.001737,
0.004221,
0.005604
],
[
0.001989,
-0.001707,
0.003923
],
[
0.000659,
-0.003305,
-0.004334
],
[
-0.002253,
-0.000846,
0.000118
],
[
0.001337,
0.000674,
0.002329
],
[
0.002349,
0.001111,
-0.001139
],
[
-0.000673,
-0.006389,
-0.002691
],
[
0.003272,
-0.005801,
-0.003052
],
[
-0.000778,
0.000868,
0.002448
],
[
0.014348,
0.000069,
0.002288
],
[
0.002047,
-0.002328,
0.000019
],
[
-0.001131,
0.003043,
-0.001338
],
[
0.000147,
-0.001869,
-0.001247
],
[
-0.001216,
-0.004158,
0.000513
],
[
-0.002028,
-0.001253,
-0.000086
],
[
0.000304,
0.004196,
-0.000401
],
[
-0.00285,
-0.007437,
-0.004508
],
[
0.002919,
-0.004323,
0.0025
],
[
-0.000252,
-0.001381,
-0.005124
],
[
-0.001531,
0.000636,
-0.001321
],
[
-0.001437,
0.000861,
0.001981
],
[
0.006815,
-0.006735,
0.00195
],
[
0.000482,
-0.001142,
0.0003
],
[
-0.007873,
0.012477,
-0.005604
],
[
0.000255,
0.000583,
-0.001408
],
[
0.000615,
0.000206,
0.00258
],
[
-0.000079,
-0.004789,
-0.008384
],
[
0.002676,
0.002465,
0.010119
],
[
0.005372,
0.002993,
-0.000306
],
[
0.007569,
-0.009849,
0.01245
],
[
0.000607,
0.003002,
-0.001797
],
[
0.002244,
-0.001088,
0.002702
],
[
-0.008965,
-0.002614,
-0.000245
],
[
0.006226,
-0.003792,
-0.003745
],
[
0.003106,
-0.001677,
-0.003481
],
[
-0.008419,
0.004469,
0.001568
],
[
0.017306,
-0.007941,
0.006321
],
[
-0.005872,
0.00085,
0.00291
],
[
-0.003175,
-0.002562,
-0.003757
],
[
0.002057,
0.002566,
0.001477
],
[
0.00635,
-0.004554,
0.002213
],
[
-0.003005,
-0.003841,
-0.002423
],
[
-0.000501,
-0.007738,
0.000771
],
[
0.004955,
0.002558,
0.006125
],
[
0.002426,
0.011858,
0.002174
],
[
0.004414,
-0.015617,
-0.001758
],
[
-0.005,
0.000965,
-0.003881
],
[
0.001359,
-0.006382,
0.000266
],
[
0.001961,
-0.005632,
0.001707
],
[
0.00408,
0.005475,
0.003347
],
[
-0.003178,
0.000105,
0.000606
],
[
0.011017,
-0.02398,
-0.000701
],
[
0.00253,
0.001617,
-0.005543
],
[
0.002404,
0.000161,
0.000562
],
[
0.00873,
-0.004915,
-0.003326
],
[
-0.004226,
0.00626,
-0.001938
],
[
0.00162,
-0.004828,
0.002023
],
[
0.003004,
0.003228,
-0.003393
],
[
0.006309,
0.004693,
0.003231
],
[
0.001078,
-0.004345,
0.000372
],
[
0.002214,
0.001828,
-0.002418
],
[
0.006512,
-0.002911,
-0.003006
]
] |
[] | null | null | null | null | null | null | 0.157053
| 0.008021
| null |
CO_1116931939169073090662976
|
11169319391690730906629760508959982358893117223487042321191126344083790062985497638756928167624752661313198552861415088989131742746453979056126714639621195
|
11119570208633020035571286354192207028112867425941768838977064074272508461230921950449660373675362532940885911758258556286195908510903023144957876438341723
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.50701,
-0.04096,
8.42252
],
[
2.26198,
7.31878,
8.73224
],
[
8.7138,
3.01906,
8.42626
],
[
8.92853,
9.09664,
8.42025
],
[
5.15564,
6.0693,
2.81775
],
[
5.18868,
0.03736,
2.79848
],
[
-0.01792,
3.01143,
2.8193
],
[
0.03448,
9.0667,
2.83311
],
[
6.93654,
3.06068,
2.75739
],
[
6.99766,
9.10891,
2.81735
],
[
1.77008,
0.00398,
2.7171
],
[
1.6781,
6.04367,
2.71688
],
[
1.83034,
3.1312,
8.47556
],
[
7.02024,
0.01257,
8.49725
],
[
6.77393,
6.14433,
8.51766
],
[
8.72305,
0.04953,
2.54306
],
[
8.64523,
6.06739,
2.51548
],
[
3.46207,
3.03483,
2.55867
],
[
3.49331,
9.07589,
2.62282
],
[
0.09122,
-0.00207,
8.71308
],
[
-0.22324,
5.95147,
8.65908
],
[
5.2038,
3.08296,
8.73089
],
[
5.35992,
9.13434,
8.72226
],
[
-0.12819,
5.00785,
0.00484
],
[
0.00878,
11.13603,
0.0093
],
[
5.20811,
2.04303,
-0.00156
],
[
5.36014,
8.11648,
0.10601
],
[
1.61732,
5.01652,
11.24093
],
[
1.81448,
10.96999,
11.19419
],
[
6.94025,
2.03591,
11.23874
],
[
7.03428,
8.11556,
11.26618
],
[
6.86498,
5.07447,
-0.00565
],
[
6.9975,
11.1026,
0.04728
],
[
1.78852,
1.98996,
-0.01578
],
[
1.79398,
8.0507,
-0.00323
],
[
1.72306,
3.0108,
5.49859
],
[
1.72226,
9.11166,
5.61278
],
[
6.96661,
5.99974,
5.49765
],
[
6.94627,
12.10315,
5.51394
],
[
6.96834,
3.03168,
5.73495
],
[
7.02373,
9.00287,
5.81131
],
[
1.78405,
6.01125,
5.65913
],
[
1.7783,
0.04779,
5.70562
],
[
-0.87237,
1.5421,
5.62619
],
[
-0.82727,
7.55563,
5.55618
],
[
4.3411,
4.59632,
5.70018
],
[
4.3804,
10.62148,
5.61556
],
[
-0.86699,
4.50049,
5.61031
],
[
-0.89526,
10.57144,
5.61972
],
[
4.34558,
1.51129,
5.59468
],
[
4.40565,
7.53799,
5.64946
],
[
3.50825,
3.05576,
4.46479
],
[
3.46921,
9.17951,
4.54389
],
[
8.70062,
6.04376,
4.43495
],
[
8.7178,
12.07125,
4.46363
],
[
5.21125,
3.01871,
6.80711
],
[
5.25803,
9.0451,
6.82424
],
[
0.01821,
6.04847,
6.76145
],
[
0.02217,
12.06647,
6.7907
],
[
3.46246,
0.12421,
4.41879
],
[
3.46973,
6.11047,
4.47263
],
[
8.68772,
3.05635,
4.49119
],
[
8.68504,
9.12039,
4.49274
],
[
5.22585,
12.06616,
6.70702
],
[
5.28127,
6.08591,
6.68775
],
[
0.0089,
3.05821,
6.75261
],
[
0.09366,
9.08827,
6.63658
],
[
0.82565,
1.46788,
4.47002
],
[
0.80906,
7.50319,
4.4268
],
[
6.04369,
4.5137,
4.48024
],
[
5.95163,
10.57678,
4.53376
],
[
7.87074,
1.48101,
6.76551
],
[
7.93703,
7.53829,
6.78609
],
[
2.60189,
4.51781,
6.68916
],
[
2.8405,
10.66691,
6.64235
],
[
6.12279,
1.52988,
4.47179
],
[
6.11869,
7.58622,
4.50887
],
[
0.88573,
4.52616,
4.44479
],
[
0.96232,
10.49654,
4.53622
],
[
2.60396,
1.54465,
6.76103
],
[
2.57006,
7.70362,
6.55448
],
[
7.8152,
4.54604,
6.76162
],
[
7.84952,
10.57027,
6.78313
],
[
10.42967,
3.07051,
-0.00835
],
[
0.06958,
9.08874,
0.03297
],
[
5.22999,
0.03121,
0.02741
],
[
5.11591,
6.1254,
0.10115
],
[
8.71869,
1.82784,
1.86638
],
[
8.78549,
7.85844,
1.89491
],
[
3.45312,
4.79797,
1.87299
],
[
3.53131,
10.80643,
1.84676
],
[
0.02586,
1.80175,
9.35993
],
[
0.00514,
7.68267,
9.36205
],
[
5.10352,
4.83086,
9.41777
],
[
5.24495,
10.89591,
9.41563
],
[
1.91787,
2.16166,
1.85449
],
[
2.00577,
8.22617,
1.89857
],
[
7.07394,
5.22467,
1.87524
],
[
7.13977,
11.28491,
1.92128
],
[
6.77215,
2.17974,
9.37231
],
[
6.95758,
8.3317,
9.40278
],
[
1.39677,
5.22942,
9.37436
],
[
1.61495,
11.22439,
9.38612
],
[
4.98118,
2.12846,
1.86067
],
[
5.04755,
8.2152,
1.95691
],
[
-0.30101,
5.07933,
1.86756
],
[
-0.20978,
11.17415,
1.88891
],
[
3.72276,
2.07442,
9.37825
],
[
4.09336,
8.07496,
9.5481
],
[
8.73108,
5.10958,
9.38452
],
[
8.96839,
11.20378,
9.39311
],
[
1.76329,
0.00798,
0.21759
],
[
1.65482,
6.04307,
0.26829
],
[
6.93911,
3.07021,
0.22748
],
[
7.0431,
9.14301,
0.33024
],
[
6.93019,
6.12968,
11.05274
],
[
7.02229,
0.04872,
11.04745
],
[
1.7744,
3.09241,
10.99497
],
[
1.87901,
8.97928,
10.99434
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__02_27"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_5199957630397110825691948
|
5199957630397110825691948680337883975765496898942826875021894431663055972470161226511911531756325657472364071171072809609970452699041232462681990184095484
| 2025-04-16T18:55:31
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -802.643667
|
[
[
-0.006648,
-0.015321,
-0.000505
],
[
-0.006952,
-0.002531,
-0.003804
],
[
-0.006,
0.000672,
0.00051
],
[
0.002875,
-0.001494,
0.003657
],
[
0.001492,
0.000507,
0.000837
],
[
-0.003832,
-0.000428,
-0.002228
],
[
0.002439,
0.001091,
0.002408
],
[
0.000139,
-0.001294,
0.007622
],
[
0.003618,
0.000165,
0.005134
],
[
0.011584,
0.002717,
-0.009755
],
[
0.00207,
-0.000745,
-0.007748
],
[
0.003464,
-0.001765,
0.001799
],
[
-0.001357,
0.001344,
0.001109
],
[
-0.005969,
-0.000361,
0.000495
],
[
-0.001672,
0.001179,
-0.005408
],
[
0.002728,
-0.002503,
0.000444
],
[
0.003972,
0.001465,
-0.002325
],
[
-0.005793,
0.003412,
0.000143
],
[
-0.005202,
-0.001717,
0.000511
],
[
-0.00029,
0.003766,
0.007297
],
[
0.001501,
0.002432,
-0.000557
],
[
-0.005929,
-0.002393,
-0.001139
],
[
-0.000379,
-0.000896,
0.001427
],
[
-0.008076,
0.007308,
0.003541
],
[
-0.006253,
-0.00715,
0.00255
],
[
0.006207,
-0.001885,
-0.000459
],
[
0.003928,
0.00736,
-0.000669
],
[
-0.004383,
0.000795,
0.002558
],
[
0.001355,
0.005183,
0.001163
],
[
-0.004,
-0.00019,
-0.007712
],
[
-0.001344,
-0.005839,
0.001929
],
[
-0.000318,
0.000128,
-0.002495
],
[
-0.001561,
-0.001646,
0.000674
],
[
-0.00486,
0.0002,
-0.00372
],
[
-0.003848,
0.002467,
-0.00336
],
[
-0.008801,
-0.003267,
0.004526
],
[
-0.00075,
-0.004309,
0.000772
],
[
-0.002055,
0.000482,
-0.003166
],
[
-0.002125,
0.003952,
-0.000392
],
[
-0.00291,
0.003055,
0.002221
],
[
-0.000797,
-0.002791,
0.00359
],
[
0.000201,
0.000111,
-0.002462
],
[
-0.000008,
0.000352,
-0.001192
],
[
0.004767,
-0.000597,
-0.004069
],
[
0.006923,
0.002954,
0.000225
],
[
0.001257,
0.001099,
0.00062
],
[
0.005743,
-0.003344,
0.001908
],
[
0.003082,
0.001817,
0.000275
],
[
-0.00128,
-0.001298,
0.001714
],
[
-0.003959,
-0.001603,
0.00076
],
[
0.0004,
0.002889,
-0.001393
],
[
0.004712,
0.002633,
0.013497
],
[
0.000723,
0.001777,
0.000875
],
[
-0.006454,
0.000055,
0.00066
],
[
-0.002217,
0.000862,
0.00053
],
[
-0.004262,
-0.001272,
-0.000728
],
[
-0.000969,
0.001652,
-0.000029
],
[
-0.00351,
-0.000143,
0.000154
],
[
-0.001651,
0.000851,
-0.000205
],
[
-0.024933,
-0.001159,
0.0082
],
[
0.012819,
-0.00676,
-0.003993
],
[
0.002613,
-0.002442,
-0.001053
],
[
0.006025,
0.003816,
0.003474
],
[
0.007763,
-0.00534,
-0.002264
],
[
0.004548,
0.000412,
0.006103
],
[
0.00125,
0.000969,
0.002109
],
[
0.000486,
0.008219,
-0.011114
],
[
0.012269,
0.001247,
0.036261
],
[
0.005617,
0.003864,
0.005031
],
[
-0.002035,
-0.001331,
-0.005394
],
[
0.005915,
-0.000943,
0.006454
],
[
0.001557,
-0.008705,
-0.01184
],
[
0.001518,
0.007445,
-0.013471
],
[
-0.003842,
0.002407,
-0.008797
],
[
-0.002508,
-0.001794,
-0.00813
],
[
-0.005761,
0.001857,
0.006229
],
[
-0.003206,
-0.000606,
-0.005662
],
[
-0.002488,
0.000469,
-0.009592
],
[
0.001806,
0.001464,
-0.002495
],
[
0.003742,
-0.004244,
0.006882
],
[
0.012199,
-0.003198,
0.001942
],
[
0.000409,
-0.002223,
-0.002353
],
[
-0.007568,
0.003641,
0.010765
],
[
-0.002755,
0.000088,
0.00383
],
[
0.001767,
-0.016326,
-0.001022
],
[
-0.008382,
-0.003743,
-0.009473
],
[
0.00362,
0.01778,
-0.005196
],
[
0.025574,
-0.018902,
0.020793
],
[
0.023508,
0.012963,
0.020931
],
[
-0.003293,
0.003223,
-0.004526
],
[
-0.004016,
-0.00073,
-0.006091
],
[
0.001274,
0.000402,
-0.004641
],
[
-0.000352,
-0.005508,
-0.003691
],
[
-0.001742,
0.000378,
0.000377
],
[
0.000637,
0.005818,
-0.005281
],
[
0.002356,
-0.001803,
-0.016582
],
[
0.003508,
-0.000381,
-0.018279
],
[
0.000238,
-0.002212,
0.00568
],
[
0.000294,
0.002786,
0.006765
],
[
-0.007553,
0.001297,
0.004251
],
[
0.015144,
-0.008401,
-0.005879
],
[
-0.006226,
0.003221,
-0.003673
],
[
0.011963,
0.008811,
-0.003957
],
[
-0.00146,
0.00586,
0.003883
],
[
0.000619,
-0.004042,
0.003506
],
[
-0.009241,
-0.006692,
-0.003733
],
[
-0.01072,
0.00783,
-0.009586
],
[
-0.001493,
0.002561,
0.011307
],
[
-0.000008,
-0.006745,
-0.001416
],
[
-0.005087,
-0.002762,
0.00177
],
[
-0.005134,
0.008213,
0.000025
]
] |
[] | null | null | null | null | null | null | 0.038301
| 0.008368
| null |
CO_1130130761616378590144689
|
11301307616163785901446896924342181427577658930146935544463694298237109282472660748512950891201474741512949684489311874412349310091575031368744584795737634
|
5410395243978756026259563742960358808684831732705491444984677199006393632936607385082019866555528374830261980180302468781703782351169907557108952418979348
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.11048,
2.26022,
7.1668
],
[
2.26868,
6.56944,
6.99243
],
[
2.26978,
9.95985,
6.99423
],
[
6.9643,
2.26812,
3.67876
],
[
6.98467,
5.2675,
3.68007
],
[
6.97874,
8.26909,
3.64738
],
[
6.98342,
11.2681,
3.68137
],
[
6.84284,
0.7836,
8.95696
],
[
6.84432,
3.75324,
8.95752
],
[
6.9065,
6.75943,
8.94904
],
[
6.89977,
9.77705,
8.94955
],
[
2.33004,
2.26766,
1.59622
],
[
2.36799,
5.27688,
1.6425
],
[
2.39138,
8.26784,
1.63728
],
[
2.36861,
11.25773,
1.64138
],
[
5.13241,
0.74581,
6.55624
],
[
5.13268,
3.79282,
6.55592
],
[
5.23761,
6.75274,
6.49565
],
[
5.2374,
9.78793,
6.49518
],
[
3.95873,
2.27871,
4.1148
],
[
3.97727,
5.2771,
4.16627
],
[
3.95265,
8.27424,
4.18556
],
[
3.97521,
11.27569,
4.16719
],
[
0.57984,
0.71224,
9.47392
],
[
0.58393,
3.82178,
9.47268
],
[
0.66065,
6.79296,
9.47875
],
[
0.645,
9.75036,
9.4764
],
[
8.61659,
2.27232,
1.15345
],
[
8.63931,
5.28421,
1.17146
],
[
8.6664,
8.26608,
1.17498
],
[
8.63642,
11.25672,
1.17385
],
[
0.76632,
0.75744,
4.18128
],
[
0.76553,
3.78388,
4.18148
],
[
0.75065,
6.77192,
4.21506
],
[
0.75204,
9.77103,
4.21608
],
[
8.42903,
2.26706,
6.38911
],
[
8.5548,
5.21506,
6.40735
],
[
8.53922,
8.26641,
6.4089
],
[
8.55518,
11.31671,
6.40498
],
[
5.40408,
0.74118,
1.13224
],
[
5.40332,
3.79765,
1.13129
],
[
5.40406,
6.7792,
1.08945
],
[
5.40683,
9.76217,
1.09031
],
[
3.85535,
2.27071,
9.632
],
[
3.8683,
5.25808,
9.52555
],
[
3.86777,
8.26883,
9.51645
],
[
3.86454,
11.27729,
9.52662
],
[
2.5929,
0.77436,
3.54015
],
[
2.5929,
3.76501,
3.53977
],
[
2.60091,
6.76423,
3.58748
],
[
2.60055,
9.77614,
3.58688
],
[
6.45205,
2.26745,
6.98643
],
[
6.52644,
5.16633,
7.01295
],
[
6.57981,
8.26872,
7.0784
],
[
6.52738,
11.3675,
7.01487
],
[
7.31336,
0.75937,
1.795
],
[
7.31244,
3.77892,
1.79361
],
[
7.32404,
6.77181,
1.7554
],
[
7.32397,
9.76676,
1.75794
],
[
1.9086,
2.26558,
9.36172
],
[
2.0186,
5.27121,
9.03111
],
[
2.04922,
8.26272,
8.9001
],
[
2.01041,
11.25303,
9.03933
],
[
3.57039,
0.68446,
0.22454
],
[
3.57138,
3.85288,
0.22462
],
[
3.57029,
6.76428,
0.1137
],
[
3.57158,
9.7695,
0.11531
],
[
5.65922,
2.2688,
10.4021
],
[
5.65807,
5.26536,
10.29694
],
[
5.65281,
8.26773,
10.26303
],
[
5.65574,
11.27043,
10.29741
],
[
8.24805,
0.78388,
4.98454
],
[
8.24755,
3.75221,
4.98286
],
[
8.2477,
6.76957,
4.97265
],
[
8.24831,
9.77125,
4.97853
],
[
1.054,
2.26991,
5.27784
],
[
1.08227,
5.27427,
5.39249
],
[
1.10056,
8.27179,
5.44715
],
[
1.08435,
11.26543,
5.39643
],
[
4.40303,
0.7552,
8.33786
],
[
4.40597,
3.78262,
8.33757
],
[
4.37011,
6.73521,
8.38352
],
[
4.36889,
9.79924,
8.38273
],
[
4.79021,
2.2685,
2.33679
],
[
4.79797,
5.23249,
2.33158
],
[
4.76066,
8.26985,
2.28575
],
[
4.79762,
11.30256,
2.33178
],
[
9.18889,
0.87566,
7.63376
],
[
9.18858,
3.65477,
7.63212
],
[
9.13396,
6.71568,
7.60585
],
[
9.14293,
9.82199,
7.61556
],
[
0.24583,
2.2685,
3.02629
],
[
0.24871,
5.28299,
3.0623
],
[
0.25942,
8.27361,
3.07222
],
[
0.24855,
11.25396,
3.06082
],
[
0.76475,
0.74328,
0.76315
],
[
0.76552,
3.79224,
0.76443
],
[
0.81013,
6.77704,
0.79289
],
[
0.8105,
9.76093,
0.77668
],
[
8.37672,
2.26742,
9.87587
],
[
8.46128,
5.22649,
9.82508
],
[
8.47833,
8.27689,
9.83325
],
[
8.45376,
11.31085,
9.82719
],
[
5.42385,
0.75755,
4.64698
],
[
5.42373,
3.77934,
4.6462
],
[
5.41564,
6.7706,
4.54594
],
[
5.41491,
9.76745,
4.54749
],
[
4.03572,
2.26864,
6.10168
],
[
3.87424,
5.14341,
6.11145
],
[
3.80492,
8.26747,
6.15366
],
[
3.87278,
11.39317,
6.11503
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__02_21"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1085538995853855127695411
|
10855389958538551276954118628525659809581332394473026985087072564012149840149593515457292281618949866667765316372297377074084319660624690140362044251777717
| 2025-04-16T17:20:23
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.170097
|
[
[
0.071619,
0.8705,
-0.097559
],
[
0.018241,
0.129931,
-0.014042
],
[
-0.0363,
0.013994,
0.018287
],
[
0.008776,
0.000635,
-0.00263
],
[
0.010426,
-0.013719,
-0.008794
],
[
0.003796,
-0.003844,
0.007485
],
[
-0.003071,
-0.018183,
-0.004625
],
[
0.004583,
-0.015653,
-0.006778
],
[
0.022011,
-0.008985,
0.007063
],
[
0.018841,
0.0036,
0.020194
],
[
-0.030391,
-0.005114,
0.003796
],
[
0.004003,
-0.006606,
0.029317
],
[
0.003227,
-0.017757,
0.002002
],
[
-0.008139,
-0.005439,
-0.011322
],
[
-0.021479,
-0.002061,
-0.005938
],
[
-0.128493,
0.000716,
-0.054008
],
[
0.052182,
0.003538,
0.005032
],
[
0.025066,
-0.007693,
-0.009101
],
[
-0.029558,
-0.062476,
0.043068
],
[
0.00698,
-0.000404,
0.009095
],
[
0.009358,
-0.029622,
-0.000814
],
[
0.016277,
-0.003011,
-0.01918
],
[
-0.001406,
-0.024743,
-0.03546
],
[
0.02762,
0.033188,
-0.046443
],
[
-0.025555,
-0.034033,
0.007343
],
[
0.054326,
-0.016438,
0.002673
],
[
-0.075095,
0.001099,
0.000347
],
[
-0.001532,
-0.021002,
0.001873
],
[
0.000816,
-0.018634,
0.005528
],
[
-0.023069,
-0.006956,
0.003746
],
[
-0.020238,
0.010262,
-0.016761
],
[
0.010155,
0.004902,
0.03785
],
[
0.00286,
-0.034404,
0.02589
],
[
0.003495,
-0.005005,
-0.028696
],
[
0.009231,
0.012648,
0.000237
],
[
0.035789,
-0.010125,
0.007959
],
[
-0.008548,
0.024382,
0.005697
],
[
-0.001708,
-0.00817,
-0.004479
],
[
-0.04982,
-0.03309,
-0.001299
],
[
-0.004284,
0.004729,
0.004191
],
[
-0.020029,
-0.029562,
-0.03796
],
[
-0.002608,
-0.017071,
0.044158
],
[
-0.02463,
-0.01338,
-0.019938
],
[
-0.011796,
-0.023289,
-0.062658
],
[
0.036892,
0.000658,
-0.004369
],
[
0.034207,
-0.011849,
-0.003324
],
[
-0.022351,
-0.005651,
0.004155
],
[
0.022153,
-0.013365,
0.012464
],
[
0.007974,
-0.00647,
0.014542
],
[
0.065212,
-0.0053,
-0.054857
],
[
-0.00182,
-0.011953,
-0.016362
],
[
0.034284,
0.075317,
-0.005802
],
[
0.005695,
0.025778,
0.018729
],
[
-0.03813,
0.021439,
-0.030408
],
[
-0.012132,
-0.163011,
-0.026197
],
[
-0.005704,
-0.003333,
0.029773
],
[
-0.057752,
-0.016889,
-0.055672
],
[
-0.003028,
-0.009527,
0.005439
],
[
-0.068492,
-0.001647,
-0.037307
],
[
-0.004943,
0.040347,
-0.184165
],
[
0.047397,
-0.009605,
-0.087572
],
[
0.016213,
-0.030661,
0.004159
],
[
-0.098144,
-0.077629,
0.034353
],
[
-0.021414,
0.043908,
0.036258
],
[
0.043094,
-0.010505,
0.013687
],
[
0.013043,
-0.013098,
0.005612
],
[
0.044549,
-0.059594,
0.07859
],
[
0.015413,
0.028077,
0.01881
],
[
0.005498,
-0.038935,
0.045352
],
[
0.009648,
0.020768,
0.067271
],
[
0.022525,
-0.055832,
0.0833
],
[
0.008252,
-0.011687,
-0.005444
],
[
0.013679,
-0.02201,
0.020823
],
[
-0.045901,
-0.005833,
0.036103
],
[
0.008646,
0.009078,
0.025994
],
[
0.030648,
-0.012331,
0.081778
],
[
0.033859,
-0.083384,
0.102887
],
[
0.021657,
0.064749,
0.061189
],
[
0.004106,
0.001905,
0.001399
],
[
0.0557,
-0.002215,
-0.019382
],
[
0.031008,
0.013305,
0.005226
],
[
0.040902,
0.000253,
0.010778
],
[
0.047768,
-0.06501,
-0.034509
],
[
0.016076,
0.074465,
-0.017057
],
[
0.031272,
-0.052951,
-0.037658
],
[
0.053128,
0.05359,
-0.013733
],
[
0.011736,
-0.111717,
-0.020394
],
[
-0.194028,
-0.080212,
-0.026633
],
[
-0.04741,
0.024147,
0.009628
],
[
-0.026411,
0.033449,
0.005423
],
[
-0.01481,
-0.01062,
0.036694
],
[
0.003088,
-0.002278,
0.029557
],
[
-0.031929,
-0.095759,
-0.029522
],
[
-0.039051,
0.07558,
-0.04551
],
[
-0.001944,
-0.000518,
0.004113
],
[
-0.005606,
0.007088,
0.018094
],
[
0.025211,
-0.027565,
-0.015759
],
[
-0.002472,
-0.010124,
0.011714
],
[
-0.013272,
0.001819,
-0.051216
],
[
0.005863,
-0.025261,
-0.009475
],
[
0.016261,
-0.002019,
0.003801
],
[
0.010622,
0.033426,
-0.004509
],
[
-0.048128,
-0.008605,
0.015856
],
[
-0.041187,
0.002229,
-0.027178
],
[
0.019483,
0.001489,
0.002905
],
[
-0.011447,
-0.015781,
-0.023883
],
[
0.019923,
-0.031127,
0.064029
],
[
-0.055887,
0.075007,
0.026891
],
[
-0.011301,
0.005207,
0.027829
],
[
0.040648,
0.049288,
-0.004811
],
[
0.05943,
-0.17816,
0.013158
]
] |
[] | null | null | null | null | null | null | 0.878873
| 0.060171
| null |
CO_7104821310000594187988819
|
7104821310000594187988819829675440624856929173194259194485720272576560846876142515787788815930960186251438608790433309637025188573340758517757811857848707
|
10159726587370643786199089928382175089245206555738265528312076544840148005956527098756314880147300125901566890921677300963812913745152282149316007203522620
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17246,
2.87237,
7.1235
],
[
2.27304,
6.58254,
7.00711
],
[
2.25297,
9.94865,
6.9959
],
[
6.96342,
2.27388,
3.66
],
[
6.97367,
5.2567,
3.68563
],
[
6.9835,
8.27164,
3.66198
],
[
6.98974,
11.25437,
3.68874
],
[
6.84504,
0.79237,
8.9727
],
[
6.84522,
3.75437,
8.94612
],
[
6.90835,
6.77033,
8.96243
],
[
6.87243,
9.79622,
8.94411
],
[
2.31884,
2.26977,
1.59712
],
[
2.35387,
5.27688,
1.644
],
[
2.38866,
8.2718,
1.63654
],
[
2.35676,
11.25562,
1.64227
],
[
5.15607,
0.74792,
6.54036
],
[
5.13734,
3.767,
6.54899
],
[
5.25283,
6.76223,
6.48442
],
[
5.1848,
9.74833,
6.54636
],
[
3.98909,
2.25063,
4.08768
],
[
3.96589,
5.23681,
4.16486
],
[
3.97939,
8.29911,
4.1689
],
[
3.99255,
11.30042,
4.1605
],
[
0.60363,
0.71362,
9.45257
],
[
0.55441,
3.80813,
9.48417
],
[
0.68686,
6.80702,
9.49321
],
[
0.56788,
9.74519,
9.45856
],
[
8.60519,
2.2717,
1.15038
],
[
8.61735,
5.27537,
1.17609
],
[
8.64736,
8.27463,
1.17892
],
[
8.60665,
11.26957,
1.14835
],
[
0.77089,
0.74894,
4.18929
],
[
0.76861,
3.74505,
4.19778
],
[
0.7651,
6.7739,
4.19246
],
[
0.76388,
9.78346,
4.2172
],
[
8.46809,
2.24673,
6.37253
],
[
8.55874,
5.23832,
6.40277
],
[
8.54419,
8.26592,
6.40029
],
[
8.56159,
11.31202,
6.40483
],
[
5.40474,
0.71501,
1.1557
],
[
5.3682,
3.79522,
1.08606
],
[
5.40582,
6.77318,
1.13964
],
[
5.37026,
9.76148,
1.05616
],
[
3.88139,
2.24188,
9.61443
],
[
3.87948,
5.24858,
9.53181
],
[
3.903,
8.25147,
9.50793
],
[
3.84034,
11.30136,
9.50153
],
[
2.61971,
0.7584,
3.52332
],
[
2.59444,
3.76373,
3.53916
],
[
2.69507,
6.76942,
3.52658
],
[
2.60663,
9.76996,
3.58546
],
[
6.42042,
2.25242,
6.94635
],
[
6.49638,
5.16764,
7.01944
],
[
6.5311,
8.33456,
7.03662
],
[
6.45801,
11.28369,
6.95421
],
[
7.31473,
0.7645,
1.82019
],
[
7.21915,
3.78012,
1.73343
],
[
7.31971,
6.77489,
1.76223
],
[
7.23507,
9.77364,
1.70574
],
[
1.91938,
2.28504,
9.27982
],
[
2.02228,
5.22574,
9.00134
],
[
2.07453,
8.22291,
8.90105
],
[
1.89035,
11.14924,
9.05639
],
[
3.55413,
0.73593,
0.28773
],
[
3.62861,
3.86047,
0.27763
],
[
3.58558,
6.76672,
0.12296
],
[
3.63842,
9.6925,
0.22261
],
[
5.68609,
2.33394,
10.44055
],
[
5.64582,
5.21519,
10.34953
],
[
5.66418,
8.31105,
10.33688
],
[
5.7054,
11.20466,
10.40178
],
[
8.25989,
0.80828,
4.9828
],
[
8.25043,
3.70145,
5.0238
],
[
8.18133,
6.75159,
5.02614
],
[
8.25947,
9.77478,
4.99821
],
[
1.10981,
2.22908,
5.2957
],
[
1.11991,
5.13416,
5.50898
],
[
1.13684,
8.34552,
5.5348
],
[
1.10164,
11.26889,
5.40321
],
[
4.50593,
0.79334,
8.3295
],
[
4.38809,
3.76618,
8.33548
],
[
4.39609,
6.73306,
8.39055
],
[
4.4385,
9.72319,
8.32482
],
[
4.82329,
2.37308,
2.29102
],
[
4.84244,
5.18612,
2.28647
],
[
4.83041,
8.36204,
2.26405
],
[
4.82054,
11.14803,
2.30733
],
[
9.04657,
0.90626,
7.58739
],
[
9.10334,
3.63374,
7.61087
],
[
9.09579,
6.72417,
7.60839
],
[
9.13549,
9.81616,
7.65225
],
[
0.23978,
2.2716,
3.03606
],
[
0.20208,
5.1726,
3.02485
],
[
0.22119,
8.38521,
3.01002
],
[
0.23709,
11.23589,
3.05569
],
[
0.7516,
0.74823,
0.79712
],
[
0.75607,
3.7871,
0.76707
],
[
0.79873,
6.78547,
0.81049
],
[
0.80841,
9.77168,
0.69767
],
[
8.37662,
2.2732,
9.87141
],
[
8.44644,
5.2438,
9.82933
],
[
8.48562,
8.3328,
9.81873
],
[
8.40185,
11.32416,
9.82044
],
[
5.42466,
0.75046,
4.58734
],
[
5.42522,
3.77624,
4.64221
],
[
5.39341,
6.76964,
4.52205
],
[
5.43879,
9.74845,
4.64452
],
[
4.03193,
2.2296,
6.08908
],
[
3.85575,
5.11143,
6.13488
],
[
3.86315,
8.3575,
6.15525
],
[
3.99566,
11.25026,
6.15686
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__01_20"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1086245888014806555840376
|
10862458880148065558403768934578838045952611025996093032716822809336837649210337778051548972588469102480909436356696256443708095107192387948116461211011845
| 2025-04-16T21:12:08
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.824143
|
[
[
-0.000756,
-0.000268,
0.000422
],
[
-0.070606,
0.134126,
-0.006571
],
[
-0.003472,
-0.003405,
0.001262
],
[
-0.007196,
0.00245,
0.001029
],
[
0.004156,
-0.005137,
-0.002511
],
[
0.001341,
-0.003652,
-0.002451
],
[
-0.002966,
-0.001894,
0.003363
],
[
-0.004655,
0.002887,
-0.000848
],
[
0.002436,
-0.004961,
0.000709
],
[
0.000643,
0.001623,
-0.00155
],
[
-0.001028,
-0.002523,
-0.003706
],
[
0.002922,
0.003539,
-0.000461
],
[
0.00371,
0.009458,
-0.000101
],
[
-0.004469,
-0.004081,
0.003584
],
[
0.001454,
0.001447,
-0.00012
],
[
-0.001129,
-0.003275,
0.001404
],
[
0.001048,
0.001138,
0.002863
],
[
-0.002291,
0.004102,
-0.002524
],
[
-0.002417,
0.000672,
0.001956
],
[
0.002881,
-0.007392,
0.001619
],
[
0.00616,
0.00031,
0.003813
],
[
0.003078,
-0.001678,
-0.005027
],
[
0.001164,
-0.001587,
0.00263
],
[
0.000345,
0.001775,
-0.001479
],
[
-0.004303,
0.00083,
0.001737
],
[
-0.001024,
0.000679,
0.000253
],
[
0.007326,
-0.007709,
-0.000304
],
[
0.003034,
0.009397,
-0.003447
],
[
0.00037,
-0.006975,
-0.001347
],
[
0.001457,
-0.006842,
0.001719
],
[
-0.000028,
0.003269,
0.002933
],
[
0.0065,
-0.004915,
0.002923
],
[
-0.000442,
-0.000156,
0.002223
],
[
-0.000862,
-0.004552,
-0.004846
],
[
-0.010941,
0.001773,
0.001478
],
[
-0.000103,
-0.000195,
0.000466
],
[
0.004816,
0.001373,
-0.01446
],
[
0.000352,
-0.000138,
-0.001486
],
[
-0.00327,
-0.004377,
-0.001363
],
[
0.003518,
0.001329,
-0.000279
],
[
-0.00255,
0.000046,
-0.00113
],
[
-0.000736,
0.001237,
0.006066
],
[
0.00331,
-0.005015,
0.000377
],
[
-0.001364,
0.000099,
0.001526
],
[
0.005257,
0.003426,
0.000627
],
[
0.00045,
-0.00185,
0.001142
],
[
-0.00328,
-0.003474,
0.000864
],
[
0.000482,
0.001004,
0.002956
],
[
0.001163,
-0.002418,
0.003566
],
[
-0.001371,
-0.004517,
-0.00337
],
[
-0.000013,
-0.002315,
0.004637
],
[
-0.001991,
-0.000335,
-0.001059
],
[
-0.000059,
-0.003062,
0.002099
],
[
-0.00323,
0.002108,
-0.002006
],
[
0.002615,
-0.000019,
-0.001066
],
[
-0.002447,
-0.003169,
-0.001869
],
[
0.000174,
-0.003101,
0.003116
],
[
-0.003626,
0.002127,
-0.000852
],
[
0.002479,
-0.001653,
0.000787
],
[
0.001709,
0.001572,
-0.000115
],
[
-0.000284,
0.00166,
0.008853
],
[
-0.000457,
-0.000255,
-0.000018
],
[
0.001416,
0.003349,
0.000666
],
[
0.001983,
0.001304,
-0.001551
],
[
-0.001972,
-0.002341,
-0.004557
],
[
-0.000527,
-0.001079,
-0.000958
],
[
0.006778,
0.002541,
0.002419
],
[
0.000485,
-0.001183,
0.002781
],
[
-0.004559,
-0.000738,
0.000755
],
[
-0.003418,
-0.000148,
-0.000002
],
[
0.003202,
-0.003239,
0.001764
],
[
-0.00017,
-0.002627,
-0.000394
],
[
0.000172,
0.002924,
-0.003149
],
[
0.00074,
-0.003953,
-0.009145
],
[
0.002444,
0.000785,
0.004611
],
[
-0.000402,
-0.000829,
-0.001889
],
[
-0.003201,
0.001562,
0.004375
],
[
-0.001787,
-0.003436,
0.002986
],
[
0.000502,
-0.001046,
0.003499
],
[
0.000886,
-0.000712,
-0.003804
],
[
-0.0013,
0.005051,
-0.006371
],
[
0.000444,
-0.000128,
-0.000636
],
[
0.001707,
0.001442,
-0.002776
],
[
-0.000575,
-0.003389,
-0.008432
],
[
0.003081,
-0.00003,
0.008426
],
[
0.002617,
-0.000445,
-0.000146
],
[
0.022212,
-0.000963,
0.009344
],
[
-0.000496,
-0.000061,
-0.004119
],
[
0.003948,
-0.004136,
0.002365
],
[
-0.016313,
-0.000899,
0.004721
],
[
0.01014,
-0.008504,
-0.001101
],
[
0.004121,
-0.00027,
-0.000484
],
[
-0.009185,
0.004656,
0.000353
],
[
0.008773,
-0.005738,
0.005249
],
[
-0.001884,
-0.00459,
-0.002936
],
[
-0.007588,
-0.004404,
-0.002211
],
[
0.004684,
-0.00166,
0.002724
],
[
-0.003531,
-0.000194,
-0.000044
],
[
0.005241,
-0.000149,
0.001813
],
[
-0.00433,
-0.004503,
-0.000321
],
[
0.00376,
0.004271,
0.000965
],
[
-0.005618,
0.004687,
-0.000682
],
[
0.005167,
-0.015711,
-0.006561
],
[
-0.003543,
0.001584,
0.001009
],
[
0.007578,
-0.008994,
0.001098
],
[
-0.007332,
-0.010258,
-0.00557
],
[
0.006547,
0.00831,
0.003829
],
[
-0.001994,
0.004829,
-0.002106
],
[
0.011835,
-0.029709,
0.002977
],
[
-0.009672,
0.00021,
-0.003289
],
[
0.007402,
-0.000543,
-0.002335
],
[
0.011356,
0.004211,
-0.003216
],
[
-0.000004,
-0.000846,
0.00084
],
[
0.000358,
-0.001637,
0.002423
],
[
0.008657,
-0.006868,
-0.000126
],
[
0.003361,
-0.001668,
0.003041
],
[
0.003606,
0.003094,
0.001333
],
[
-0.005809,
0.001427,
-0.002468
],
[
0.007021,
-0.007175,
-0.003623
]
] |
[] | null | null | null | null | null | null | 0.151717
| 0.007395
| null |
CO_3032919653949761497694354
|
3032919653949761497694354994613090233066557211959913256397028183968754381625566661836095611074979347109135946695240030851216861672961883182133875957860243
|
12937572866963719130963374526975987628555308566295543220688458807264461618923719952353537496939299072875125493105400645854182865414810120159809544705619116
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.50938,
-0.04009,
8.41927
],
[
2.27052,
7.30282,
8.73821
],
[
8.71344,
3.02114,
8.42583
],
[
8.93123,
9.09721,
8.41794
],
[
5.14984,
6.06586,
2.81777
],
[
5.19186,
0.03821,
2.7984
],
[
-0.01795,
3.01025,
2.8202
],
[
0.03762,
9.06844,
2.83263
],
[
6.93607,
3.06192,
2.75673
],
[
6.99956,
9.10605,
2.81641
],
[
1.7748,
0.00301,
2.7173
],
[
1.67132,
6.04441,
2.71828
],
[
1.82852,
3.12914,
8.47631
],
[
7.02307,
0.01228,
8.49773
],
[
6.76993,
6.14753,
8.51699
],
[
8.7248,
0.05031,
2.54181
],
[
8.6435,
6.06647,
2.51461
],
[
3.45858,
3.0334,
2.55942
],
[
3.49748,
9.07351,
2.62248
],
[
0.09352,
-0.00271,
8.71374
],
[
-0.22774,
5.95597,
8.6573
],
[
5.2028,
3.08354,
8.73093
],
[
5.36228,
9.13507,
8.72396
],
[
-0.13863,
5.00654,
0.00203
],
[
0.01283,
11.13696,
0.01022
],
[
5.20742,
2.04334,
-0.00149
],
[
5.36607,
8.11024,
0.10648
],
[
1.5999,
5.01171,
11.24255
],
[
1.81888,
10.96725,
11.19462
],
[
6.93865,
2.03661,
11.23777
],
[
7.03736,
8.11553,
11.2667
],
[
6.85685,
5.07597,
-0.00575
],
[
6.99816,
11.10267,
0.04783
],
[
1.78576,
1.99008,
-0.01638
],
[
1.79683,
8.05334,
-0.00339
],
[
1.72276,
3.01138,
5.49965
],
[
1.72147,
9.11058,
5.61444
],
[
6.96542,
6.00125,
5.49633
],
[
6.94764,
12.10526,
5.51427
],
[
6.96739,
3.03254,
5.73456
],
[
7.02182,
9.00622,
5.81024
],
[
1.78324,
6.01257,
5.6611
],
[
1.7788,
0.04708,
5.70533
],
[
-0.87115,
1.54281,
5.6267
],
[
-0.83033,
7.55865,
5.55445
],
[
4.33968,
4.59626,
5.70067
],
[
4.3813,
10.62023,
5.61455
],
[
-0.86785,
4.50162,
5.60992
],
[
-0.89522,
10.57373,
5.61848
],
[
4.34565,
1.51109,
5.59355
],
[
4.40447,
7.53835,
5.65026
],
[
3.50769,
3.05648,
4.46534
],
[
3.46898,
9.17809,
4.54424
],
[
8.70084,
6.04496,
4.43415
],
[
8.71805,
12.07295,
4.46277
],
[
5.21039,
3.01848,
6.80684
],
[
5.25808,
9.04367,
6.82614
],
[
0.0159,
6.05047,
6.76047
],
[
0.02278,
12.06691,
6.79128
],
[
3.46395,
0.12417,
4.41742
],
[
3.46724,
6.1103,
4.47366
],
[
8.68802,
3.0573,
4.49154
],
[
8.68536,
9.12156,
4.49136
],
[
5.22629,
12.06452,
6.70523
],
[
5.27996,
6.08534,
6.68744
],
[
0.0085,
3.05963,
6.75319
],
[
0.09252,
9.08964,
6.6352
],
[
0.82699,
1.46791,
4.47046
],
[
0.80938,
7.50516,
4.42782
],
[
6.04281,
4.51397,
4.47984
],
[
5.95274,
10.5751,
4.53359
],
[
7.87046,
1.4823,
6.76565
],
[
7.93582,
7.5404,
6.78504
],
[
2.60078,
4.51898,
6.69195
],
[
2.8411,
10.66586,
6.64082
],
[
6.12291,
1.53071,
4.47079
],
[
6.11723,
7.58571,
4.50838
],
[
0.88495,
4.52702,
4.44587
],
[
0.96387,
10.49648,
4.53639
],
[
2.60418,
1.54436,
6.76073
],
[
2.56839,
7.70354,
6.55876
],
[
7.81423,
4.54767,
6.76006
],
[
7.85009,
10.57123,
6.78348
],
[
10.43162,
3.0699,
-0.01167
],
[
0.07336,
9.09026,
0.03468
],
[
5.23475,
0.03326,
0.0305
],
[
5.11382,
6.12389,
0.09928
],
[
8.71826,
1.82903,
1.86564
],
[
8.78938,
7.85765,
1.89515
],
[
3.44393,
4.79677,
1.87352
],
[
3.53581,
10.80507,
1.84733
],
[
0.02421,
1.8012,
9.35949
],
[
0.01108,
7.68504,
9.36155
],
[
5.10105,
4.83167,
9.4174
],
[
5.24531,
10.89709,
9.41617
],
[
1.91588,
2.16009,
1.85399
],
[
2.00826,
8.22659,
1.89908
],
[
7.07096,
5.22558,
1.87497
],
[
7.1419,
11.28323,
1.92175
],
[
6.77157,
2.17948,
9.37162
],
[
6.96134,
8.33347,
9.40377
],
[
1.38682,
5.22366,
9.37566
],
[
1.61901,
11.22699,
9.38754
],
[
4.97975,
2.13068,
1.8608
],
[
5.05049,
8.21096,
1.95666
],
[
-0.3043,
5.07624,
1.86619
],
[
-0.20666,
11.17584,
1.88963
],
[
3.72254,
2.07366,
9.37815
],
[
4.09952,
8.07033,
9.54836
],
[
8.72712,
5.11226,
9.38243
],
[
8.97076,
11.20325,
9.39361
],
[
1.76688,
0.0061,
0.21787
],
[
1.65137,
6.04624,
0.26825
],
[
6.94057,
3.07075,
0.22669
],
[
7.04621,
9.14345,
0.32965
],
[
6.93066,
6.1313,
11.0532
],
[
7.02578,
0.04773,
11.04771
],
[
1.77582,
3.09151,
10.99522
],
[
1.88355,
8.98064,
10.99611
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__02_34"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_1086394492538198354835479
|
10863944925381983548354796821954508356781874788901334678890786155828142797321271479635909508574042192731131656903369432956288603787775647106097457782652644
| 2025-04-16T21:57:13
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.978194
|
[
[
0.001648,
0.006609,
-0.006757
],
[
0.01552,
-0.005214,
0.006605
],
[
-0.0012,
0.00425,
-0.004487
],
[
0.00149,
-0.007465,
-0.014757
],
[
0.005799,
-0.00241,
0.012309
],
[
0.00378,
-0.008768,
0.006782
],
[
-0.000171,
0.004198,
0.004678
],
[
-0.000133,
-0.010158,
-0.005852
],
[
-0.003233,
0.001216,
0.003978
],
[
0.001887,
0.006326,
-0.005339
],
[
-0.014764,
-0.001539,
-0.007238
],
[
-0.000876,
0.00066,
-0.002237
],
[
0.019766,
-0.002175,
-0.001289
],
[
0.003998,
-0.000147,
0.007983
],
[
-0.004086,
-0.015701,
-0.001161
],
[
-0.007081,
-0.006454,
-0.008119
],
[
0.00277,
-0.000739,
-0.004229
],
[
0.007997,
-0.015111,
-0.010823
],
[
-0.029781,
0.010949,
-0.000686
],
[
0.011302,
0.010725,
0.012706
],
[
0.011764,
-0.01462,
0.005879
],
[
-0.017627,
0.033587,
-0.004324
],
[
-0.015584,
-0.021727,
-0.013973
],
[
-0.010758,
0.002888,
-0.003405
],
[
0.004206,
0.01187,
-0.005528
],
[
0.000181,
0.003011,
0.006879
],
[
-0.00238,
-0.001751,
0.019678
],
[
-0.015817,
-0.007764,
0.01268
],
[
0.005834,
-0.004006,
-0.010205
],
[
0.003509,
0.004755,
0.000617
],
[
-0.007978,
-0.007775,
-0.006558
],
[
-0.004987,
-0.007486,
0.024235
],
[
0.002595,
-0.005554,
0.001429
],
[
0.009815,
-0.002499,
-0.001358
],
[
-0.00631,
-0.003845,
-0.004726
],
[
0.001619,
-0.010322,
0.012237
],
[
-0.005376,
0.009441,
0.011219
],
[
0.002117,
-0.000184,
0.025279
],
[
-0.003791,
0.006812,
0.011737
],
[
-0.010226,
-0.012429,
-0.00445
],
[
-0.005002,
-0.00575,
-0.000802
],
[
-0.020883,
0.006016,
-0.02223
],
[
-0.003305,
0.010953,
0.013749
],
[
0.011296,
0.007668,
0.014849
],
[
0.007234,
-0.006807,
-0.007292
],
[
0.018578,
-0.02026,
-0.008054
],
[
0.004814,
0.007929,
0.016469
],
[
0.011958,
-0.003617,
0.005099
],
[
0.00281,
0.011635,
-0.002413
],
[
0.00696,
0.005726,
0.012192
],
[
-0.005857,
0.018084,
0.006938
],
[
0.006595,
0.008365,
-0.013163
],
[
-0.032569,
-0.007866,
-0.010525
],
[
-0.010203,
-0.016301,
-0.006957
],
[
0.009793,
0.009642,
0.009264
],
[
0.010744,
0.001593,
0.023005
],
[
-0.004001,
-0.007238,
0.015977
],
[
0.005263,
-0.005614,
-0.009808
],
[
0.007789,
0.000543,
-0.01628
],
[
-0.000622,
0.002649,
0.023734
],
[
-0.004632,
0.004051,
0.008281
],
[
-0.004714,
0.005007,
0.019893
],
[
0.012579,
0.000215,
0.025178
],
[
0.000977,
0.005147,
-0.026907
],
[
-0.002247,
-0.001549,
-0.007184
],
[
-0.002666,
0.015147,
-0.018897
],
[
0.01876,
-0.003511,
-0.04973
],
[
0.000418,
0.016764,
0.015517
],
[
0.002988,
-0.008546,
0.008415
],
[
-0.004458,
0.007633,
-0.004858
],
[
0.000886,
0.004741,
0.009967
],
[
-0.007677,
0.004034,
-0.001508
],
[
-0.000522,
0.004483,
-0.008099
],
[
0.0148,
0.013599,
-0.002028
],
[
0.011739,
0.004633,
0.000454
],
[
0.019615,
-0.009165,
0.011459
],
[
0.011441,
-0.01299,
-0.001245
],
[
0.006561,
0.002578,
0.005408
],
[
0.027013,
-0.017049,
0.005692
],
[
-0.013085,
-0.01017,
-0.006024
],
[
-0.012369,
-0.009909,
-0.008455
],
[
-0.015576,
0.008968,
-0.003514
],
[
0.001469,
0.001889,
-0.01765
],
[
0.001422,
-0.011974,
-0.014208
],
[
-0.006169,
-0.002731,
-0.011747
],
[
0.005175,
-0.00199,
-0.003411
],
[
-0.005462,
0.001643,
-0.014956
],
[
0.004299,
0.0123,
-0.045549
],
[
-0.002427,
-0.01623,
-0.021987
],
[
-0.009677,
-0.002963,
-0.03564
],
[
0.008048,
-0.022693,
-0.025371
],
[
0.002291,
-0.016515,
0.031077
],
[
-0.003203,
0.009444,
0.042628
],
[
-0.012054,
-0.04748,
0.007539
],
[
-0.00445,
0.002863,
0.047286
],
[
0.005105,
0.018341,
-0.031514
],
[
0.008045,
0.019675,
-0.032824
],
[
-0.004654,
-0.000918,
-0.032615
],
[
-0.00083,
0.008077,
-0.038922
],
[
0.014317,
0.005925,
0.038564
],
[
0.007805,
0.007675,
0.036504
],
[
-0.048078,
0.023792,
0.015633
],
[
0.008015,
0.002148,
0.039209
],
[
-0.019867,
0.018712,
-0.022249
],
[
-0.009104,
0.006529,
-0.027548
],
[
-0.029597,
0.016209,
-0.022076
],
[
-0.002886,
0.007982,
-0.040986
],
[
0.019029,
0.014466,
0.038068
],
[
0.029849,
0.006027,
0.019829
],
[
-0.005327,
0.000835,
0.025924
],
[
0.004986,
-0.001793,
0.032303
],
[
0.001957,
-0.004739,
-0.010388
],
[
-0.010614,
-0.002445,
-0.003907
],
[
0.011291,
-0.017269,
-0.002532
],
[
-0.001526,
0.002165,
-0.001166
],
[
0.008489,
-0.003608,
0.006575
],
[
-0.004506,
-0.009692,
-0.00317
],
[
-0.000769,
-0.00128,
0.001297
],
[
0.002952,
-0.005293,
0.003
]
] |
[] | null | null | null | null | null | null | 0.055874
| 0.020848
| null |
CO_5803058265135691611152460
|
5803058265135691611152460113550376605338092835402072807547281613033421379201607404951609782977457884185567841737672480471378735520990994994800607652483364
|
10524563624379447089999614544351121279488639819720062593791740588050151395440462085277042014347692559381396184219722029304770464593986964630240907139849979
|
[
[
10.443272208,
0.013294819,
0.009169272
],
[
-0.006175249,
12.077010714,
0.002218152
],
[
-1.706963569,
-0.003158069,
11.253945284
]
] |
[
[
3.51994,
-0.01075,
8.44214
],
[
8.75427,
3.05191,
8.45848
],
[
8.74501,
9.06811,
8.45
],
[
5.19719,
6.04742,
2.8218
],
[
5.21233,
0.00025,
2.82781
],
[
-0.0121,
3.02364,
2.81448
],
[
-0.02584,
9.05418,
2.81306
],
[
6.95138,
3.02693,
2.77204
],
[
6.94901,
9.06662,
2.76858
],
[
1.75474,
0.0096,
2.75884
],
[
1.72936,
6.043,
2.79244
],
[
1.86013,
3.12771,
8.48738
],
[
1.81338,
8.95673,
8.48826
],
[
6.99721,
0.01255,
8.50233
],
[
6.85878,
6.06649,
8.49025
],
[
8.71441,
0.01872,
2.55334
],
[
8.70456,
6.04529,
2.54268
],
[
3.48309,
3.02623,
2.53949
],
[
3.48144,
9.06382,
2.54781
],
[
0.05189,
0.00593,
8.70971
],
[
0.02869,
6.04239,
8.73481
],
[
5.23007,
3.05496,
8.733
],
[
5.21693,
9.03427,
8.73326
],
[
-0.02167,
5.06277,
-0.01514
],
[
0.01178,
11.08478,
0.00569
],
[
5.22427,
2.01461,
0.00672
],
[
5.20672,
8.03434,
-0.00444
],
[
1.75818,
5.03015,
11.24763
],
[
1.73685,
11.03171,
11.24139
],
[
6.95854,
2.00574,
11.25102
],
[
6.94956,
8.04158,
11.25946
],
[
6.95306,
5.02637,
0.00721
],
[
7.0017,
11.04948,
0.01123
],
[
1.79335,
2.00647,
-0.01423
],
[
1.77077,
8.02736,
0.01679
],
[
1.73121,
2.98411,
5.48528
],
[
1.73185,
9.06094,
5.49506
],
[
6.97828,
6.0133,
5.48167
],
[
6.93567,
12.0588,
5.52029
],
[
7.00419,
3.01521,
5.75717
],
[
6.99145,
9.03138,
5.75067
],
[
1.81881,
5.99604,
5.8162
],
[
1.77958,
12.07128,
5.76257
],
[
-0.86753,
1.52771,
5.6297
],
[
-0.83007,
7.56982,
5.62999
],
[
4.37148,
4.57096,
5.68916
],
[
4.34969,
10.57924,
5.62971
],
[
-0.83739,
4.50243,
5.63502
],
[
-0.89617,
10.53424,
5.65015
],
[
4.37487,
1.49451,
5.62673
],
[
4.38258,
7.48682,
5.67714
],
[
3.51511,
3.00362,
4.44895
],
[
3.47144,
9.08262,
4.45345
],
[
8.73608,
6.04395,
4.46112
],
[
8.72832,
12.06106,
4.47194
],
[
5.23064,
3.00955,
6.80925
],
[
5.22589,
9.04806,
6.80928
],
[
0.02767,
6.03768,
6.81201
],
[
0.005,
12.05524,
6.79457
],
[
3.4792,
0.02855,
4.49643
],
[
3.47092,
6.07574,
4.50892
],
[
8.70147,
3.05055,
4.49957
],
[
8.68422,
9.10011,
4.49968
],
[
5.26111,
0.02726,
6.76715
],
[
5.32854,
6.05904,
6.67681
],
[
0.03614,
3.03527,
6.75593
],
[
0.05507,
9.08382,
6.74472
],
[
0.8432,
1.45476,
4.48302
],
[
0.79745,
7.54574,
4.47701
],
[
6.05723,
4.49538,
4.48918
],
[
6.05077,
10.53896,
4.49656
],
[
7.90042,
1.48816,
6.7816
],
[
7.91356,
7.53906,
6.75848
],
[
2.63425,
4.43625,
6.67154
],
[
2.67235,
10.544,
6.76522
],
[
6.12924,
1.50555,
4.48756
],
[
6.1095,
7.56204,
4.48159
],
[
0.89522,
4.52573,
4.48181
],
[
0.94557,
10.4729,
4.52205
],
[
2.61727,
1.50148,
6.77299
],
[
2.53294,
7.72707,
6.56349
],
[
7.8448,
4.52881,
6.77212
],
[
7.83011,
10.56464,
6.79214
],
[
0.00356,
3.05636,
-0.03164
],
[
-0.00545,
9.10177,
0.01726
],
[
5.21273,
0.02687,
-0.00374
],
[
5.21073,
6.0692,
0.13365
],
[
8.74153,
1.79655,
1.87299
],
[
8.72839,
7.83002,
1.87771
],
[
3.49183,
4.8058,
1.88545
],
[
3.50522,
10.84592,
1.86364
],
[
0.05338,
1.79872,
9.36939
],
[
-0.0155,
7.828,
9.39814
],
[
5.21203,
4.78584,
9.44594
],
[
5.22585,
10.83391,
9.39649
],
[
1.92124,
2.16513,
1.86742
],
[
1.91868,
8.20446,
1.88677
],
[
7.1453,
5.18575,
1.89817
],
[
7.1467,
11.23681,
1.8851
],
[
6.80308,
2.17709,
9.38348
],
[
6.81489,
8.22907,
9.39098
],
[
1.54186,
5.19152,
9.43296
],
[
1.58311,
11.16987,
9.36939
],
[
4.99946,
2.08682,
1.87517
],
[
4.99727,
8.15467,
1.88125
],
[
-0.21973,
5.11047,
1.86084
],
[
-0.20629,
11.16622,
1.88496
],
[
3.74051,
2.07422,
9.39477
],
[
3.73173,
8.14343,
9.42912
],
[
8.90091,
5.17351,
9.38347
],
[
8.95974,
11.1788,
9.39917
],
[
1.75004,
0.03709,
0.21246
],
[
1.72249,
6.07705,
0.24252
],
[
6.95375,
3.04518,
0.25145
],
[
6.96635,
9.09309,
0.24741
],
[
6.96858,
6.0849,
11.04655
],
[
6.99523,
0.03884,
11.0371
],
[
1.79019,
3.05558,
11.04055
],
[
1.76055,
9.06862,
11.04313
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__file1_23"
] | null |
data/MD/7584/MD_7519239647852752204407584.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "2", "NSW": "100", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LORBIT": "11", "#NEDOS": "602", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 6 0", "#LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7519239647852752204407584844983913291330128349922361300210062915748359303050463894876537241136972052855744557493565452475523707850886131828309278613706294", "id": "MD_7519239647852752204407584"}
|
PO_1087374974049340681435787
|
10873749740493406814357872508400246992720255483328865082129284869702197991699778091008335140589894169656502553536382367525326656412682144320481898515303531
| 2025-04-16T19:03:49
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -148.427247
|
[
[
0.013537,
-0.036398,
0
],
[
-0.013537,
0.036398,
0
],
[
0.013537,
0.036398,
0
],
[
-0.013537,
-0.036398,
0
],
[
0.013651,
0.008036,
0
],
[
-0.013651,
-0.008036,
0
],
[
0.013651,
-0.008036,
0
],
[
-0.013651,
0.008036,
0
],
[
0.004022,
-0.015132,
0
],
[
-0.004022,
0.015132,
0
],
[
0.004022,
0.015132,
0
],
[
-0.004022,
-0.015132,
0
],
[
-0.019402,
0.021715,
0
],
[
0.019402,
-0.021715,
0
],
[
-0.019402,
-0.021715,
0
],
[
0.019402,
0.021715,
0
],
[
-0.002811,
-0.016019,
0
],
[
0.002811,
0.016019,
0
],
[
-0.002811,
0.016019,
0
],
[
0.002811,
-0.016019,
0
],
[
0.032982,
-0.012923,
0
],
[
-0.032982,
0.012923,
0
],
[
0.032982,
0.012923,
0
],
[
-0.032982,
-0.012923,
0
]
] |
[] | null | null | null | null | null | null | 0.038834
| 0.02519
| null |
CO_7673894516501515312584032
|
7673894516501515312584032717823356867136427001004978386843633616843952501544367959413891856211818658803975695876265057456097573716180128895226243623810128
|
276704473047738746820632152884118470957244121823523048059253268915530298965914205254546362016356515415967003027193229471389872740011545681334131123236075
|
[
[
10.763709191,
0,
0
],
[
0,
8.774044994,
0
],
[
0,
0,
2.949968126
]
] |
[
[
1.26372,
0.46348,
0.73749
],
[
9.49999,
8.31057,
2.21248
],
[
6.64558,
3.92354,
2.21248
],
[
4.11813,
4.8505,
0.73749
],
[
6.49394,
0.74812,
0.73749
],
[
4.26977,
8.02593,
2.21248
],
[
1.11208,
3.63891,
2.21248
],
[
9.65163,
5.13514,
0.73749
],
[
6.94019,
2.69236,
0.73749
],
[
3.82352,
6.08168,
2.21248
],
[
1.55834,
1.69466,
2.21248
],
[
9.20537,
7.07938,
0.73749
],
[
10.64474,
3.34423,
0.73749
],
[
0.11897,
5.42982,
2.21248
],
[
5.26289,
1.04279,
2.21248
],
[
5.50082,
7.73125,
0.73749
],
[
2.28041,
4.11788,
0.73749
],
[
8.4833,
4.65617,
2.21248
],
[
7.66227,
0.26914,
2.21248
],
[
3.10144,
8.5049,
0.73749
],
[
9.96785,
0.70444,
0.73749
],
[
0.79586,
8.06961,
2.21248
],
[
4.586,
3.68259,
2.21248
],
[
6.17771,
5.09146,
0.73749
]
] |
[
true,
true,
true
] |
Fe8O16
|
FeO2
|
A2B
|
[
"Fe",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__x0_17"
] | null |
data/MD/2412/MD_2288950070278960541302412.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "8*3 16*1", "PREC accurate": "", "IBRION": "2", "NSW": "100", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "LORBIT": "11", "NEDOS": "602", "LMAXMIX": "4", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "LDAUU": "6 0", "LDAUJ": "1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 4 4 8 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002"]}, "hash": "2288950070278960541302412386505896190048610658916819823095720488158871376429863087965030506605568641408284098126346905424486227555361144748072962044472112", "id": "MD_2288950070278960541302412"}
|
PO_5272434250779917489098455
|
5272434250779917489098455923123648723422575476256272388149899642484837396429483566088794092131176066837614177174352624884947489656681319790181755621988920
| 2025-04-16T15:44:18
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -319.012391
|
[
[
-0.001849,
0.001465,
0.012966
],
[
-0.000105,
0.001678,
0.009554
],
[
0.000973,
0.002433,
-0.015268
],
[
0.001883,
0.001935,
-0.011796
],
[
0.000368,
-0.011617,
-0.002244
],
[
0.00037,
-0.010932,
-0.002852
],
[
0.001486,
-0.01768,
-0.010458
],
[
0.00184,
-0.017061,
-0.005886
],
[
0.002534,
-0.017062,
0.008515
],
[
0.002885,
-0.017089,
0.001279
],
[
0.009997,
0.008298,
0.005066
],
[
0.009037,
0.007899,
0.005272
],
[
-0.006335,
0.00765,
-0.001366
],
[
-0.005283,
0.007377,
-0.001623
],
[
-0.000763,
0.003355,
0.000436
],
[
-0.00092,
0.002872,
0.000369
],
[
-0.000281,
0.004423,
-0.000044
],
[
-0.000385,
0.004967,
-0.00053
],
[
-0.016861,
0.004741,
0.004997
],
[
-0.016684,
0.005104,
0.004086
],
[
0.005384,
0.003682,
-0.003262
],
[
0.005724,
0.003744,
-0.004052
],
[
-0.000166,
0.0037,
-0.009142
],
[
-0.000454,
0.004109,
-0.008435
],
[
0.001861,
0.005528,
0.014442
],
[
0.002566,
0.005792,
0.013375
],
[
-0.008179,
0.019079,
-0.008776
],
[
-0.008303,
0.019314,
-0.008258
],
[
0.007694,
0.008539,
0.015705
],
[
0.008717,
0.008449,
0.015196
],
[
0.001844,
-0.000293,
-0.01042
],
[
0.001891,
-0.000153,
-0.010166
],
[
0.002342,
0.004547,
0.01555
],
[
0.001548,
0.004669,
0.015463
],
[
0.00586,
-0.009421,
-0.00271
],
[
0.004423,
-0.008944,
-0.001629
],
[
-0.005475,
0.009157,
-0.007303
],
[
-0.005413,
0.007231,
-0.000336
],
[
0.000061,
0.008373,
0.002351
],
[
-0.000299,
0.007295,
-0.004713
],
[
-0.017375,
-0.000834,
0.015782
],
[
-0.017474,
-0.000992,
0.00795
],
[
0.01608,
-0.00064,
-0.009879
],
[
0.018638,
-0.002054,
-0.004937
],
[
-0.003839,
-0.00809,
0.011644
],
[
-0.000765,
-0.008292,
0.002988
],
[
0.004857,
-0.00571,
-0.017019
],
[
0.000943,
-0.007498,
-0.009412
],
[
-0.004032,
-0.006968,
0.004755
],
[
-0.005568,
-0.007515,
0.003428
],
[
0.002631,
-0.01466,
-0.01006
],
[
0.00237,
-0.013902,
-0.008594
]
] |
[] | null | null | null | null | null | null | 0.023487
| 0.013455
| null |
CO_1842144727114945176795847
|
1842144727114945176795847135174539713795072494384353365513760542534473370915682762474584055695178067084932194498549709460831455197322450266548129245058288
|
3232515793723447324485746727611740807395407058824908340147675615553539133240714931222610069435563915434004826853833682794007670355020620901669606419022579
|
[
[
10.511651108,
-0.002272292,
-0.070298946
],
[
-0.002601473,
5.889725708,
0.002146882
],
[
-1.819658719,
0.001483028,
10.936863666
]
] |
[
[
8.77888,
5.87695,
2.33505
],
[
3.52441,
2.93333,
2.36929
],
[
-0.08802,
5.88077,
8.52876
],
[
5.16932,
2.9347,
8.49246
],
[
-1.82014,
4.90069,
10.93772
],
[
3.43692,
1.95464,
10.90131
],
[
1.6975,
4.92295,
10.91129
],
[
6.95442,
1.97719,
10.87545
],
[
6.99156,
4.92106,
-0.04512
],
[
1.73695,
1.97737,
-0.01121
],
[
1.66405,
2.93341,
5.5011
],
[
6.91866,
5.87711,
5.46686
],
[
7.01715,
2.93253,
5.37451
],
[
1.7599,
5.87855,
5.41098
],
[
9.59939,
1.48764,
5.39578
],
[
4.34224,
4.43365,
5.43221
],
[
9.59948,
4.36839,
5.39802
],
[
4.34492,
1.42466,
5.43234
],
[
3.56337,
2.90841,
4.31572
],
[
8.81782,
5.85206,
4.28163
],
[
5.15112,
2.91067,
6.54244
],
[
-0.10611,
5.85667,
6.57867
],
[
3.50371,
0.02476,
4.41796
],
[
8.75832,
2.96848,
4.38363
],
[
5.16802,
0.02507,
6.45957
],
[
-0.08937,
2.97114,
6.49574
],
[
0.87583,
1.46168,
4.51907
],
[
6.13032,
4.40522,
4.48496
],
[
7.81561,
1.41951,
6.34985
],
[
2.55839,
4.36536,
6.38629
],
[
6.16374,
1.45445,
4.46729
],
[
0.90666,
4.40035,
4.50355
],
[
2.52538,
1.4881,
6.40358
],
[
7.77998,
4.43165,
6.36931
],
[
-0.00099,
2.93474,
0.0029
],
[
5.25377,
5.87832,
-0.03159
],
[
8.88551,
1.73287,
1.76276
],
[
3.62855,
4.67886,
1.79839
],
[
-0.19436,
1.73731,
9.10415
],
[
5.06081,
4.68103,
9.07047
],
[
1.92968,
2.20989,
1.80044
],
[
7.18397,
5.15344,
1.76688
],
[
6.76405,
2.21016,
9.06668
],
[
1.5068,
5.15671,
9.10251
],
[
5.00488,
2.00766,
1.78031
],
[
-0.25204,
4.95359,
1.81701
],
[
3.68927,
2.00873,
9.08671
],
[
8.94365,
4.95251,
9.05255
],
[
1.75175,
5.88533,
0.17866
],
[
7.00905,
2.9394,
0.14284
],
[
6.93755,
5.8858,
10.69477
],
[
1.68297,
2.94202,
10.72782
]
] |
[
true,
true,
true
] |
Ca18Fe34
|
Ca9Fe17
|
A17B9
|
[
"Ca",
"Fe"
] |
[
0.34615384615384615,
0.6538461538461539
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 52
| 2
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__x0_3"
] | null |
data/MD/8277/MD_1309944279887985255728277.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "18*3 34*1", "PREC": "accurate", "IBRION": "2", "NSW": "41", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "LORBIT": "11", "NEDOS": "602", "LMAXMIX": "4", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "LDAUU": "6 0", "LDAUJ": "1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n2 4 2 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002"]}, "hash": "1309944279887985255728277685306996372987951554984730488163808306704352793612588283651046202794555653470905049372496280067465923543518039555388519972387573", "id": "MD_1309944279887985255728277"}
|
PO_1036434182436925981466682
|
10364341824369259814666826472759792101786756116590025241123643243073134780939504089234411128877732522330730260650578785976688593637518121244990088780296649
| 2025-04-17T17:56:16
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.175976
|
[
[
0.059257,
0.949169,
-0.042411
],
[
0.02347,
0.100974,
-0.006808
],
[
-0.034994,
0.018427,
0.025888
],
[
0.00117,
0.002673,
-0.010789
],
[
0.005016,
-0.031147,
0.021359
],
[
-0.019091,
-0.012998,
0.007384
],
[
0.007617,
-0.009303,
0.022226
],
[
-0.00303,
0.003794,
0.006246
],
[
0.008287,
-0.003925,
-0.012898
],
[
0.02723,
0.00509,
0.001667
],
[
-0.039014,
0.010857,
-0.024701
],
[
-0.002093,
-0.00766,
-0.009214
],
[
-0.00542,
0.002753,
0.017587
],
[
0.013576,
0.000445,
-0.01951
],
[
-0.026996,
-0.012135,
-0.001754
],
[
-0.142618,
0.032118,
-0.03562
],
[
0.03775,
-0.041676,
0.027854
],
[
0.029902,
-0.035484,
-0.009515
],
[
-0.02569,
-0.029236,
0.050192
],
[
-0.005703,
-0.005477,
-0.004435
],
[
-0.003383,
-0.055476,
0.012188
],
[
0.001556,
0.022519,
0.011176
],
[
-0.00037,
0.000482,
-0.016015
],
[
0.064514,
0.016044,
-0.032486
],
[
-0.016985,
-0.048392,
0.028623
],
[
0.063592,
0.002458,
0.001865
],
[
-0.096561,
0.007205,
-0.022712
],
[
-0.009324,
-0.022488,
0.000903
],
[
-0.008486,
0.003635,
0.013746
],
[
-0.024943,
-0.000109,
-0.018768
],
[
-0.02655,
-0.000947,
-0.043813
],
[
0.022777,
0.011964,
0.018684
],
[
0.01695,
-0.040989,
0.018396
],
[
-0.002274,
-0.009852,
-0.033953
],
[
-0.001505,
0.000258,
-0.003677
],
[
0.084246,
0.011354,
-0.00974
],
[
0.002952,
-0.002797,
0.003976
],
[
0.000651,
-0.020156,
-0.003883
],
[
-0.027509,
0.007025,
-0.000981
],
[
-0.009425,
-0.033723,
0.03512
],
[
-0.02465,
-0.006737,
-0.033807
],
[
-0.0037,
-0.003934,
0.031223
],
[
-0.031184,
-0.01643,
-0.046597
],
[
0.005025,
-0.031556,
-0.028573
],
[
0.033261,
-0.01896,
-0.01232
],
[
0.026121,
-0.02488,
-0.024033
],
[
-0.032457,
0.01529,
0.000197
],
[
0.027792,
-0.02218,
-0.03654
],
[
0.001157,
-0.008839,
-0.028448
],
[
0.07164,
-0.003808,
-0.046366
],
[
-0.0036,
-0.012118,
0.005791
],
[
0.002545,
0.083165,
0.012685
],
[
-0.012349,
0.000326,
0.018489
],
[
-0.054688,
0.025356,
-0.029
],
[
-0.013904,
-0.13941,
-0.023662
],
[
-0.007155,
-0.009122,
0.035847
],
[
-0.071208,
-0.000256,
-0.068082
],
[
-0.006126,
-0.001869,
0.01215
],
[
-0.080794,
-0.003464,
-0.045663
],
[
0.023392,
0.083113,
-0.085976
],
[
0.04809,
-0.065767,
-0.094559
],
[
0.011624,
-0.060756,
-0.010238
],
[
-0.105859,
-0.065545,
0.036212
],
[
-0.016732,
0.033874,
0.057803
],
[
0.054824,
0.004496,
0.042398
],
[
0.009864,
-0.019864,
-0.010613
],
[
0.040341,
-0.059556,
0.06772
],
[
0.004018,
0.044709,
0.048253
],
[
0.011917,
-0.039595,
0.034831
],
[
-0.005091,
0.024854,
0.03606
],
[
0.041086,
-0.050103,
0.087398
],
[
0.027166,
0.011348,
-0.006574
],
[
0.026467,
-0.055016,
0.019635
],
[
-0.062704,
-0.013184,
0.029155
],
[
0.011031,
0.003995,
0.025056
],
[
0.141013,
-0.02017,
0.041202
],
[
0.043659,
-0.121483,
0.100557
],
[
0.027275,
0.064203,
0.068495
],
[
0.016715,
0.003775,
-0.020592
],
[
0.055185,
0.011158,
-0.013247
],
[
0.01047,
-0.025397,
0.016863
],
[
0.014622,
-0.0278,
-0.003295
],
[
0.020962,
-0.049313,
-0.050512
],
[
0.0267,
0.090631,
-0.032043
],
[
0.041847,
-0.059502,
-0.035283
],
[
0.029305,
0.068351,
-0.036067
],
[
0.009848,
-0.130173,
-0.015805
],
[
-0.099159,
-0.067344,
-0.046906
],
[
0.015523,
0.012625,
0.005635
],
[
-0.030926,
0.016277,
-0.012564
],
[
-0.006262,
0.011373,
0.012485
],
[
-0.000183,
-0.003522,
0.020609
],
[
-0.049326,
-0.115956,
-0.011548
],
[
-0.027479,
0.095268,
-0.047872
],
[
-0.009328,
-0.019345,
0.001335
],
[
-0.01601,
-0.006797,
0.065777
],
[
0.00759,
-0.009085,
0.010707
],
[
-0.002891,
0.005268,
0.029418
],
[
-0.004383,
-0.003862,
-0.064822
],
[
0.014556,
-0.017002,
-0.00291
],
[
0.037146,
-0.005454,
-0.00719
],
[
-0.014588,
0.044534,
-0.020433
],
[
-0.065576,
0.005147,
0.0005
],
[
-0.038148,
0.017848,
-0.022607
],
[
0.01178,
-0.024849,
0.005818
],
[
-0.039155,
-0.026838,
-0.030147
],
[
0.013032,
-0.01347,
0.074246
],
[
-0.101436,
0.069932,
0.032282
],
[
-0.04082,
-0.049029,
0.016109
],
[
0.056356,
0.067911,
0.016196
],
[
0.068376,
-0.170756,
0.024363
]
] |
[] | null | null | null | null | null | null | 0.951962
| 0.065658
| null |
CO_4010485116122833985830853
|
4010485116122833985830853370861164252261581773832321745804233113390412751021615910092391064928050538425626334224462022059184541046933697811306400421207854
|
1320011083480463676132587362816030184235147017330454160088927242755447696893627248536604025756981540969200113483681122736627740141499229127684813021672658
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17132,
2.86157,
7.09256
],
[
2.27867,
6.594,
7.00754
],
[
2.25123,
9.95041,
6.9963
],
[
6.96582,
2.27407,
3.66058
],
[
6.98161,
5.25981,
3.67449
],
[
6.99955,
8.27187,
3.66341
],
[
6.97823,
11.25094,
3.67508
],
[
6.83708,
0.78234,
8.96593
],
[
6.84134,
3.74951,
8.94756
],
[
6.91226,
6.76491,
8.97201
],
[
6.87788,
9.78822,
8.95728
],
[
2.32039,
2.2674,
1.61402
],
[
2.36409,
5.26922,
1.63634
],
[
2.38629,
8.26971,
1.6439
],
[
2.3599,
11.25955,
1.63889
],
[
5.15403,
0.74141,
6.53259
],
[
5.14515,
3.7864,
6.54339
],
[
5.26106,
6.78346,
6.48378
],
[
5.18565,
9.74369,
6.54676
],
[
3.99598,
2.24845,
4.09146
],
[
3.97659,
5.24672,
4.16125
],
[
3.99418,
8.29595,
4.16229
],
[
3.98568,
11.29219,
4.15515
],
[
0.58299,
0.71542,
9.44617
],
[
0.54433,
3.7977,
9.46833
],
[
0.69433,
6.79515,
9.49581
],
[
0.57558,
9.73898,
9.4659
],
[
8.60486,
2.26798,
1.14857
],
[
8.62778,
5.26669,
1.17469
],
[
8.65423,
8.26878,
1.18455
],
[
8.61224,
11.27233,
1.15433
],
[
0.75421,
0.74195,
4.19527
],
[
0.76127,
3.74647,
4.20171
],
[
0.77729,
6.7685,
4.19742
],
[
0.76592,
9.7826,
4.21954
],
[
8.44147,
2.24384,
6.37875
],
[
8.55421,
5.25006,
6.40381
],
[
8.54893,
8.26753,
6.40578
],
[
8.54335,
11.29609,
6.40281
],
[
5.40303,
0.73373,
1.13873
],
[
5.36883,
3.78792,
1.07985
],
[
5.41046,
6.77062,
1.14633
],
[
5.37421,
9.76465,
1.06329
],
[
3.8653,
2.24433,
9.5938
],
[
3.88381,
5.26043,
9.5309
],
[
3.90819,
8.25748,
9.5187
],
[
3.83875,
11.29553,
9.50197
],
[
2.61157,
0.7621,
3.54337
],
[
2.59425,
3.75738,
3.56219
],
[
2.70191,
6.76606,
3.52256
],
[
2.60873,
9.77154,
3.58354
],
[
6.42446,
2.25525,
6.93529
],
[
6.5042,
5.17821,
7.02348
],
[
6.54033,
8.3352,
7.04324
],
[
6.45245,
11.27197,
6.95149
],
[
7.3144,
0.76496,
1.81732
],
[
7.2231,
3.77483,
1.73307
],
[
7.32768,
6.76942,
1.75947
],
[
7.24112,
9.77268,
1.70687
],
[
1.88376,
2.29475,
9.23722
],
[
2.03091,
5.25419,
9.00794
],
[
2.07709,
8.23746,
8.91394
],
[
1.88658,
11.15084,
9.05762
],
[
3.54311,
0.74367,
0.27725
],
[
3.62759,
3.85232,
0.26504
],
[
3.59258,
6.77198,
0.13371
],
[
3.64043,
9.69353,
0.23281
],
[
5.68936,
2.33395,
10.43312
],
[
5.65045,
5.21496,
10.35243
],
[
5.67085,
8.31253,
10.35032
],
[
5.70075,
11.20536,
10.4026
],
[
8.2427,
0.79284,
4.97619
],
[
8.24261,
3.7146,
5.03204
],
[
8.19082,
6.74692,
5.03052
],
[
8.25842,
9.7718,
4.99616
],
[
1.05295,
2.22253,
5.31487
],
[
1.12116,
5.13605,
5.51478
],
[
1.1391,
8.34654,
5.53834
],
[
1.08976,
11.26757,
5.41106
],
[
4.50099,
0.79251,
8.32194
],
[
4.39129,
3.78327,
8.32617
],
[
4.40674,
6.74918,
8.3993
],
[
4.44486,
9.72076,
8.32846
],
[
4.81634,
2.37318,
2.29213
],
[
4.83886,
5.18263,
2.28182
],
[
4.84248,
8.36262,
2.27162
],
[
4.82079,
11.15541,
2.30441
],
[
8.99349,
0.89721,
7.59433
],
[
9.09279,
3.65057,
7.62238
],
[
9.10222,
6.7231,
7.61578
],
[
9.1327,
9.81022,
7.6596
],
[
0.23364,
2.27414,
3.0359
],
[
0.21327,
5.16532,
3.01658
],
[
0.2249,
8.37785,
3.01461
],
[
0.23849,
11.23622,
3.05544
],
[
0.75503,
0.75328,
0.78804
],
[
0.76799,
3.77902,
0.73646
],
[
0.8049,
6.77608,
0.81098
],
[
0.81001,
9.77158,
0.70737
],
[
8.36436,
2.2625,
9.87115
],
[
8.45522,
5.22491,
9.82849
],
[
8.49597,
8.32307,
9.82669
],
[
8.40139,
11.3166,
9.82783
],
[
5.42054,
0.74713,
4.58365
],
[
5.43127,
3.78952,
4.63808
],
[
5.41118,
6.77604,
4.51981
],
[
5.44344,
9.74252,
4.64517
],
[
4.04618,
2.23976,
6.08671
],
[
3.8747,
5.14299,
6.1326
],
[
3.86129,
8.3547,
6.15182
],
[
3.9925,
11.24413,
6.15204
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__01_8"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_5324557945459325278049060
|
5324557945459325278049060591992105743964731506928089028488176309702586466959228052096532305224759423728854171275356539924985346087185545329475557291538840
| 2025-04-16T19:00:56
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.311232
|
[
[
0.005098,
0.043113,
0.021554
],
[
-0.192986,
0.710494,
-0.039961
],
[
0.002288,
-0.004719,
0.007749
],
[
-0.049149,
0.002833,
-0.013589
],
[
-0.006671,
0.015789,
0.010973
],
[
-0.000405,
-0.003618,
-0.013851
],
[
0.003761,
-0.015308,
-0.004559
],
[
0.029731,
0.003338,
-0.006265
],
[
-0.006733,
-0.005272,
-0.001216
],
[
0.013143,
0.011047,
0.00521
],
[
0.018771,
-0.000379,
-0.010163
],
[
-0.023971,
-0.02087,
0.025742
],
[
0.008892,
0.033072,
-0.00864
],
[
0.006056,
-0.017948,
-0.002367
],
[
-0.012059,
-0.008974,
0.00998
],
[
0.004311,
-0.000048,
0.003062
],
[
0.001011,
-0.00048,
0.007049
],
[
-0.002848,
0.009995,
-0.011148
],
[
0.019405,
-0.022962,
0.006402
],
[
0.015925,
-0.011584,
-0.004088
],
[
0.039111,
0.040055,
-0.007373
],
[
0.005766,
-0.001099,
-0.002828
],
[
-0.044314,
-0.047301,
0.044871
],
[
0.000175,
-0.000712,
-0.007407
],
[
0.019744,
0.006398,
0.00385
],
[
-0.012857,
-0.008621,
-0.008719
],
[
-0.00531,
-0.04952,
-0.042838
],
[
0.009012,
0.019748,
-0.007208
],
[
-0.021624,
-0.039947,
-0.0087
],
[
-0.001278,
-0.0134,
-0.003136
],
[
0.032539,
-0.001026,
0.01128
],
[
0.000693,
-0.022902,
0.006776
],
[
0.001086,
-0.01219,
-0.014874
],
[
0.017842,
0.000827,
-0.006185
],
[
-0.004396,
-0.045788,
0.009067
],
[
-0.003887,
-0.000447,
-0.007096
],
[
0.022839,
-0.004598,
-0.019544
],
[
0.006418,
-0.000882,
0.002363
],
[
-0.002371,
-0.022021,
-0.01336
],
[
0.002538,
-0.014123,
0.007018
],
[
0.004877,
-0.00841,
0.004151
],
[
0.017762,
0.030745,
0.059294
],
[
0.004868,
-0.014113,
0.003252
],
[
0.010101,
-0.012136,
0.003302
],
[
0.012789,
-0.00062,
-0.001211
],
[
0.002329,
-0.008851,
-0.003864
],
[
0.001231,
0.005276,
0.013607
],
[
0.01021,
-0.012915,
-0.004488
],
[
0.054203,
-0.013035,
0.005857
],
[
0.003386,
0.003246,
-0.006177
],
[
-0.011351,
-0.016872,
0.052292
],
[
-0.003025,
0.022715,
-0.011724
],
[
-0.017457,
-0.028173,
0.014277
],
[
0.006751,
-0.005867,
0.00263
],
[
0.013685,
-0.011324,
0.000046
],
[
0.006038,
-0.003923,
-0.001224
],
[
0.018915,
-0.018068,
0.033464
],
[
-0.003252,
-0.022588,
-0.013364
],
[
-0.009839,
0.002228,
0.000853
],
[
-0.006113,
-0.007367,
-0.007717
],
[
-0.010698,
0.025172,
0.020111
],
[
-0.004394,
-0.007336,
0.006141
],
[
0.046263,
-0.030804,
0.01913
],
[
0.021279,
0.014077,
0.010335
],
[
0.021551,
-0.022088,
-0.000009
],
[
0.007237,
-0.005775,
-0.002363
],
[
0.022403,
-0.007113,
0.01903
],
[
-0.002329,
0.002871,
0.004346
],
[
0.006732,
-0.015678,
0.013749
],
[
-0.013291,
0.006842,
0.001064
],
[
0.03132,
-0.008419,
-0.00528
],
[
0.0067,
-0.00202,
-0.003656
],
[
0.027962,
-0.018547,
-0.009723
],
[
0.010999,
-0.009737,
-0.014815
],
[
-0.035271,
-0.002371,
0.045485
],
[
-0.009315,
-0.002038,
-0.003084
],
[
0.002374,
0.00513,
0.013964
],
[
0.002016,
-0.010142,
0.002316
],
[
0.009783,
0.001158,
-0.014135
],
[
0.01148,
0.00015,
-0.015036
],
[
-0.016108,
0.025944,
0.060099
],
[
0.00236,
-0.01647,
-0.010775
],
[
0.014427,
-0.018861,
-0.001627
],
[
-0.00703,
-0.023015,
0.00025
],
[
-0.007876,
0.012606,
0.044582
],
[
-0.018122,
0.001564,
-0.032312
],
[
0.010571,
-0.021641,
0.018389
],
[
-0.002119,
0.000352,
0.001233
],
[
0.00874,
0.00391,
0.013794
],
[
-0.00894,
0.016223,
0.004366
],
[
0.008822,
-0.031035,
-0.017359
],
[
0.035566,
-0.008524,
-0.019279
],
[
-0.045474,
0.043308,
0.00912
],
[
-0.00678,
-0.01826,
0.01629
],
[
-0.014869,
-0.011419,
-0.007683
],
[
0.007351,
-0.004033,
-0.018369
],
[
0.017937,
-0.033751,
-0.004896
],
[
-0.003887,
-0.003434,
0.017404
],
[
0.003249,
0.007394,
-0.016704
],
[
-0.009924,
-0.023174,
0.002063
],
[
-0.002836,
-0.006201,
0.012553
],
[
-0.020601,
0.00435,
0.023069
],
[
-0.001586,
-0.12038,
-0.048516
],
[
-0.011967,
-0.010216,
-0.008416
],
[
0.024436,
0.003086,
-0.015168
],
[
-0.027036,
-0.021413,
-0.015316
],
[
0.016624,
0.025599,
0.003186
],
[
-0.010817,
0.016527,
-0.005565
],
[
-0.098764,
-0.041191,
-0.053338
],
[
0.011754,
0.013865,
-0.017168
],
[
0.021829,
-0.004745,
0.001742
],
[
0.036368,
0.003768,
-0.031403
],
[
-0.026088,
-0.003823,
0.001738
],
[
-0.002179,
-0.012627,
0.009857
],
[
-0.00282,
-0.007625,
-0.033576
],
[
-0.012236,
-0.003358,
-0.00329
],
[
0.009806,
-0.005377,
-0.004682
],
[
0.001826,
-0.000269,
-0.003556
],
[
-0.037811,
-0.020902,
-0.019392
]
] |
[] | null | null | null | null | null | null | 0.737321
| 0.033225
| null |
CO_8277615475727526437612550
|
8277615475727526437612550344476874823837308333184309219523093166561957921391047498203168400443784000125127537734448499222678817750905784956970774210838819
|
6739295776588709523367297549310242078753579846474815890077279980463552854222371241548168976576928841134749987702531262805634009383772272651236829334581918
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.49405,
-0.04647,
8.42509
],
[
1.97317,
8.21873,
8.58856
],
[
8.72695,
3.02089,
8.43576
],
[
8.84449,
9.09967,
8.4365
],
[
5.19431,
6.04191,
2.80644
],
[
5.17856,
0.03033,
2.80557
],
[
-0.01365,
3.02837,
2.82153
],
[
-0.0211,
9.07204,
2.81995
],
[
6.94714,
3.03646,
2.75975
],
[
6.95981,
9.08847,
2.79964
],
[
1.74913,
0.0193,
2.72431
],
[
1.71921,
6.05587,
2.74433
],
[
1.85055,
3.15776,
8.49232
],
[
6.99655,
0.0144,
8.50732
],
[
6.82628,
6.11098,
8.49643
],
[
8.70785,
0.04231,
2.54995
],
[
8.68947,
6.0588,
2.54495
],
[
3.47106,
3.03866,
2.54798
],
[
3.48,
9.08184,
2.58337
],
[
0.07761,
-0.00914,
8.70705
],
[
-0.0866,
5.94545,
8.70658
],
[
5.21299,
3.0733,
8.72468
],
[
5.3172,
9.08767,
8.72526
],
[
-0.06392,
5.03517,
0.00479
],
[
0.00433,
11.10999,
0.01099
],
[
5.21154,
2.02577,
-0.00364
],
[
5.32283,
8.05112,
0.07391
],
[
1.73873,
5.06332,
11.22636
],
[
1.73732,
10.97878,
11.19921
],
[
6.94564,
2.02613,
11.24008
],
[
7.00305,
8.07354,
11.26278
],
[
6.93815,
5.04911,
0.0061
],
[
6.98521,
11.08685,
0.0436
],
[
1.79515,
2.00639,
-0.02056
],
[
1.7646,
8.01674,
0.02849
],
[
1.73261,
2.9821,
5.49947
],
[
1.71489,
9.07927,
5.51962
],
[
6.97927,
5.99959,
5.48796
],
[
6.94572,
12.09647,
5.52239
],
[
6.98195,
3.03057,
5.7381
],
[
7.0123,
9.00943,
5.79407
],
[
1.80843,
5.96749,
5.71942
],
[
1.78339,
0.02271,
5.71402
],
[
-0.87139,
1.53814,
5.62837
],
[
-0.81935,
7.56568,
5.60596
],
[
4.36437,
4.57967,
5.68482
],
[
4.37019,
10.58915,
5.6138
],
[
-0.84868,
4.50469,
5.63089
],
[
-0.89867,
10.55555,
5.64525
],
[
4.34849,
1.49381,
5.59661
],
[
4.4118,
7.50853,
5.63625
],
[
3.51511,
3.02869,
4.45523
],
[
3.49727,
9.18887,
4.49195
],
[
8.73034,
6.04843,
4.45989
],
[
8.71272,
12.06742,
4.47016
],
[
5.21841,
2.99811,
6.80179
],
[
5.24666,
9.02342,
6.82003
],
[
0.0398,
6.05727,
6.79513
],
[
0.02188,
12.05564,
6.78979
],
[
3.45017,
0.10561,
4.43212
],
[
3.48528,
6.08024,
4.46877
],
[
8.69967,
3.05838,
4.49988
],
[
8.66998,
9.12586,
4.5073
],
[
5.21072,
-0.03692,
6.70142
],
[
5.30805,
6.06661,
6.66825
],
[
0.01526,
3.05275,
6.76039
],
[
0.1248,
9.07524,
6.71908
],
[
0.82488,
1.46203,
4.47163
],
[
0.80275,
7.54697,
4.4373
],
[
6.06579,
4.49484,
4.47434
],
[
5.94682,
10.56494,
4.53891
],
[
7.87046,
1.47425,
6.77079
],
[
7.92977,
7.54857,
6.7843
],
[
2.62021,
4.4593,
6.67342
],
[
2.8191,
10.59615,
6.65533
],
[
6.12431,
1.51466,
4.47412
],
[
6.12186,
7.57211,
4.48911
],
[
0.89826,
4.53424,
4.46794
],
[
0.9421,
10.48887,
4.52717
],
[
2.59993,
1.51574,
6.7705
],
[
2.57492,
7.69208,
6.48404
],
[
7.82862,
4.54226,
6.77033
],
[
7.83494,
10.57346,
6.79112
],
[
10.43635,
3.06556,
-0.00754
],
[
0.02263,
9.11616,
0.03793
],
[
5.21897,
0.03761,
0.01467
],
[
5.19437,
6.08471,
0.1653
],
[
8.73521,
1.81891,
1.87062
],
[
8.74401,
7.8435,
1.89298
],
[
3.48246,
4.80378,
1.86813
],
[
3.50191,
10.82936,
1.8409
],
[
0.04089,
1.79624,
9.35666
],
[
-0.07868,
7.72898,
9.41598
],
[
5.18276,
4.80629,
9.4303
],
[
5.2275,
10.86377,
9.41199
],
[
1.91924,
2.17933,
1.85631
],
[
1.93474,
8.23214,
1.88898
],
[
7.13926,
5.1933,
1.89048
],
[
7.12808,
11.26984,
1.91942
],
[
6.78344,
2.18165,
9.37478
],
[
6.90728,
8.2893,
9.40191
],
[
1.5441,
5.30957,
9.39537
],
[
1.59056,
11.14764,
9.3575
],
[
4.98456,
2.11908,
1.86105
],
[
5.0107,
8.18003,
1.92768
],
[
-0.24643,
5.10769,
1.87244
],
[
-0.22115,
11.17959,
1.88552
],
[
3.73326,
2.06741,
9.37453
],
[
3.97077,
8.05928,
9.50485
],
[
8.81938,
5.11352,
9.38891
],
[
8.953,
11.20928,
9.39532
],
[
1.75775,
0.0335,
0.2121
],
[
1.69167,
6.06225,
0.26934
],
[
6.94522,
3.05961,
0.24114
],
[
6.99643,
9.13177,
0.31361
],
[
6.95126,
6.1136,
11.04163
],
[
6.99765,
0.05255,
11.03935
],
[
1.7753,
3.09177,
10.98622
],
[
1.8062,
9.00977,
10.98821
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__01_11"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_1092514996948539051297780
|
10925149969485390512977807496935293903031170098411927454389839652991579019167465311119070637364991441489404902940317663822331963227547191254420006356801960
| 2025-04-16T16:00:34
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.951446
|
[
[
0.00888,
-0.032028,
0.016426
],
[
0.016863,
-0.024437,
0.040332
],
[
0.007401,
0.019127,
0.032115
],
[
-0.00795,
-0.004506,
-0.018775
],
[
-0.006648,
-0.02269,
-0.014203
],
[
0.004475,
-0.022078,
-0.034453
],
[
-0.003398,
0.025011,
-0.026014
],
[
0.007583,
-0.013418,
0.021307
],
[
0.009447,
0.011223,
0.011501
],
[
-0.009742,
-0.001339,
0.006358
],
[
-0.012435,
0.013565,
0.005987
],
[
0.031923,
0.053062,
-0.022028
],
[
0.006865,
-0.019636,
-0.031726
],
[
0.024189,
-0.00022,
0.001144
],
[
-0.057402,
0.014643,
-0.025345
],
[
0.021667,
0.005888,
-0.01678
],
[
-0.002277,
-0.013755,
-0.044004
],
[
-0.011071,
0.005564,
-0.048785
],
[
0.00755,
0.006161,
-0.054147
],
[
0.01268,
-0.002518,
0.020629
],
[
-0.009865,
-0.000924,
0.057206
],
[
0.014742,
0.009989,
0.081108
],
[
-0.03347,
-0.008456,
0.071548
],
[
-0.028194,
-0.022124,
0.000378
],
[
0.013396,
0.000832,
0.007184
],
[
0.009781,
-0.033846,
-0.00964
],
[
-0.002266,
-0.052282,
0.049269
],
[
-0.028655,
0.049199,
0.076635
],
[
-0.03085,
-0.023338,
0.003924
],
[
-0.01197,
0.001097,
0.001696
],
[
-0.021821,
0.005019,
0.008641
],
[
-0.036456,
0.012424,
0.029853
],
[
0.032304,
0.013734,
-0.006159
],
[
0.016797,
0.006238,
-0.019483
],
[
0.009353,
0.019765,
0.007658
],
[
-0.017391,
0.00058,
-0.012567
],
[
-0.037714,
0.007963,
-0.044943
],
[
0.018064,
-0.022169,
0.00232
],
[
-0.005751,
0.003718,
0.007255
],
[
0.04741,
-0.011303,
0.023857
],
[
0.038829,
0.006812,
0.029687
],
[
0.015418,
0.002607,
0.006236
],
[
-0.000724,
0.023016,
-0.011165
],
[
0.013633,
-0.009445,
-0.022652
],
[
0.019872,
0.016639,
-0.007508
],
[
-0.024541,
-0.013164,
0.006699
],
[
-0.023033,
0.03075,
0.000754
],
[
-0.003456,
-0.004059,
0.012024
],
[
-0.026295,
0.003596,
0.011985
],
[
-0.004426,
-0.044555,
0.01
],
[
0.026581,
0.011241,
-0.014991
],
[
-0.023021,
-0.015154,
0.030485
],
[
-0.009102,
0.0489,
0.010641
],
[
0.050217,
0.03145,
0.035675
],
[
-0.008908,
-0.028036,
0.015203
],
[
0.000021,
0.019094,
-0.033627
],
[
-0.000719,
0.028001,
-0.021763
],
[
0.009522,
0.026903,
-0.007164
],
[
-0.005454,
0.004172,
-0.013998
],
[
0.004478,
-0.01596,
-0.013788
],
[
-0.006037,
-0.029142,
-0.022414
],
[
0.014807,
-0.027528,
-0.012033
],
[
-0.014566,
-0.01316,
-0.009332
],
[
0.014012,
-0.041027,
0.023735
],
[
0.018571,
0.000292,
-0.019762
],
[
0.03432,
-0.037351,
-0.009441
],
[
0.00142,
0.003646,
0.013379
],
[
-0.01171,
-0.047725,
-0.021987
],
[
-0.045295,
0.015135,
-0.046718
],
[
0.028038,
0.004677,
0.010904
],
[
-0.01054,
-0.012063,
-0.008507
],
[
-0.0115,
-0.005325,
-0.0022
],
[
0.021687,
-0.005814,
-0.020232
],
[
0.001391,
0.022907,
0.00873
],
[
0.027186,
0.007574,
0.015277
],
[
-0.044745,
0.00805,
-0.00523
],
[
-0.056615,
0.008448,
0.003597
],
[
-0.013376,
0.001858,
0.016956
],
[
-0.037972,
-0.011885,
-0.004281
],
[
0.048141,
0.013077,
-0.001393
],
[
0.043783,
0.016516,
-0.052293
],
[
0.040763,
0.026907,
0.001524
],
[
0.039993,
-0.004252,
0.023331
],
[
0.013458,
0.034389,
-0.029316
],
[
0.010734,
0.019001,
0.017144
],
[
-0.006228,
0.012999,
-0.003595
],
[
-0.003885,
0.01077,
0.040233
],
[
0.001606,
-0.024298,
0.001954
],
[
-0.004296,
-0.013285,
-0.012654
],
[
-0.04876,
-0.024463,
-0.025834
],
[
-0.008967,
-0.001097,
-0.011505
],
[
0.041144,
0.021641,
-0.082495
],
[
-0.012198,
-0.016801,
-0.023197
],
[
-0.01064,
-0.021947,
0.05166
],
[
0.015514,
-0.019847,
-0.056108
],
[
-0.021046,
-0.013975,
0.039068
],
[
-0.00844,
-0.020037,
0.035077
],
[
0.023469,
-0.01347,
-0.047956
],
[
0.004705,
0.011849,
0.055966
],
[
-0.028538,
0.010032,
-0.005236
],
[
-0.004045,
0.018132,
-0.005483
],
[
0.00038,
0.012803,
0.025304
],
[
-0.007483,
-0.028861,
-0.009036
],
[
0.007864,
-0.025609,
-0.010133
],
[
-0.01089,
0.052096,
-0.061115
],
[
0.012263,
0.013738,
-0.000163
],
[
0.015786,
0.006804,
0.063899
],
[
0.006384,
-0.017325,
-0.000812
],
[
-0.000924,
-0.025888,
0.031675
],
[
-0.015876,
0.044402,
-0.026916
],
[
-0.003148,
-0.007158,
-0.063475
],
[
0.00732,
0.019912,
-0.009658
],
[
-0.012898,
-0.020328,
-0.007518
],
[
-0.001146,
0.009922,
-0.002506
],
[
-0.028595,
0.006828,
-0.011564
],
[
-0.026688,
-0.000514,
0.035693
],
[
0.003318,
0.00673,
0.009443
],
[
0.011419,
0.019407,
0.015487
],
[
0.012632,
-0.006908,
0.024054
]
] |
[] | null | null | null | null | null | null | 0.09547
| 0.037926
| null |
CO_2984060772568333833668936
|
2984060772568333833668936766758881525155842628196559657169329339625700325317402289070119050978810381328934803184525088179875962613102970127065529895089895
|
2373039177441479673470252098957047548879500275350742902235742287051784094067985439965392911137000967187784588682999816409488195985283443139870815522014583
|
[
[
10.447670794,
0.013391408,
0.00601134
],
[
-0.006060278,
12.051550874,
0.008416722
],
[
-1.710946858,
0.002563277,
11.251424289
]
] |
[
[
3.51664,
0.00359,
8.42887
],
[
8.74548,
3.05001,
8.44069
],
[
8.74372,
9.0527,
8.43646
],
[
5.20602,
6.03798,
2.83375
],
[
5.21767,
0.01069,
2.83079
],
[
-0.0146,
3.02101,
2.82492
],
[
-0.01765,
9.03108,
2.83254
],
[
6.95538,
3.03028,
2.75783
],
[
6.95243,
9.04366,
2.75967
],
[
1.75434,
0.0086,
2.75134
],
[
1.74386,
6.02862,
2.78428
],
[
1.83421,
3.10265,
8.49262
],
[
1.8053,
8.95671,
8.50968
],
[
6.98982,
0.01765,
8.50158
],
[
6.88604,
6.05089,
8.49745
],
[
8.70831,
0.01713,
2.547
],
[
8.70765,
6.03567,
2.54611
],
[
3.48843,
3.02704,
2.54586
],
[
3.4864,
9.04236,
2.56226
],
[
0.0382,
0.00944,
8.70798
],
[
0.03659,
6.03223,
8.72471
],
[
5.2274,
3.05539,
8.71918
],
[
5.22669,
9.02232,
8.72222
],
[
-0.00126,
5.05579,
-0.00573
],
[
0.00001,
11.0571,
0.01123
],
[
5.22625,
2.02423,
0.00584
],
[
5.21054,
8.03004,
-0.00955
],
[
1.78588,
5.01165,
11.23008
],
[
1.74581,
11.0233,
11.24934
],
[
6.96585,
2.00872,
11.24608
],
[
6.96416,
8.02985,
11.25572
],
[
6.9666,
5.01805,
-0.00394
],
[
6.99091,
11.02294,
0.01393
],
[
1.77585,
1.99693,
-0.00025
],
[
1.77026,
8.00589,
0.01891
],
[
1.73291,
2.98237,
5.4925
],
[
1.73798,
9.0413,
5.51899
],
[
6.97145,
6.01017,
5.49333
],
[
6.94449,
12.03592,
5.52333
],
[
6.99414,
3.01331,
5.74205
],
[
6.98558,
9.01262,
5.73788
],
[
1.8066,
5.984,
5.81185
],
[
1.77549,
12.04303,
5.76362
],
[
-0.87309,
1.531,
5.63579
],
[
-0.83946,
7.55408,
5.63626
],
[
4.37119,
4.56857,
5.69359
],
[
4.35785,
10.55799,
5.62899
],
[
-0.84633,
4.49664,
5.62985
],
[
-0.8923,
10.51599,
5.6501
],
[
4.3736,
1.50122,
5.62018
],
[
4.36253,
7.47501,
5.69425
],
[
3.51863,
3.00582,
4.45041
],
[
3.48662,
9.04391,
4.46455
],
[
8.72583,
6.02712,
4.46001
],
[
8.74016,
12.04758,
4.471
],
[
5.22682,
2.99803,
6.80409
],
[
5.22489,
9.02733,
6.80621
],
[
0.01329,
6.01699,
6.80699
],
[
0.00132,
12.03059,
6.79896
],
[
3.48,
0.03455,
4.49795
],
[
3.47204,
6.07139,
4.51671
],
[
8.69839,
3.05439,
4.49759
],
[
8.69677,
9.08332,
4.50097
],
[
5.25301,
0.03566,
6.75567
],
[
5.32332,
6.05008,
6.68493
],
[
0.02358,
3.03944,
6.75794
],
[
0.03798,
9.06696,
6.75311
],
[
0.84414,
1.46627,
4.48963
],
[
0.82101,
7.53393,
4.50276
],
[
6.04941,
4.48948,
4.48655
],
[
6.05771,
10.52076,
4.49138
],
[
7.89755,
1.48828,
6.77737
],
[
7.9057,
7.5246,
6.76355
],
[
2.63048,
4.42322,
6.67152
],
[
2.6603,
10.50704,
6.76118
],
[
6.14061,
1.50595,
4.48072
],
[
6.12579,
7.54614,
4.48099
],
[
0.89779,
4.52302,
4.47922
],
[
0.9615,
10.45103,
4.5262
],
[
2.60087,
1.49583,
6.77437
],
[
2.51625,
7.70258,
6.59685
],
[
7.82913,
4.52099,
6.77048
],
[
7.82077,
10.54986,
6.78289
],
[
-0.00259,
3.03986,
-0.0073
],
[
-0.00675,
9.07351,
0.01273
],
[
5.21828,
0.02859,
-0.00004
],
[
5.21811,
6.05659,
0.099
],
[
8.74485,
1.79557,
1.86821
],
[
8.7434,
7.81604,
1.87709
],
[
3.51792,
4.80053,
1.87537
],
[
3.51818,
10.82049,
1.8727
],
[
0.01591,
1.79122,
9.38716
],
[
-0.0218,
7.81276,
9.40282
],
[
5.22529,
4.78128,
9.43192
],
[
5.21347,
10.81953,
9.40191
],
[
1.92537,
2.17184,
1.87166
],
[
1.92246,
8.19729,
1.88479
],
[
7.14544,
5.18976,
1.88924
],
[
7.14101,
11.21456,
1.87907
],
[
6.80487,
2.18227,
9.38214
],
[
6.81899,
8.2184,
9.39131
],
[
1.54315,
5.17695,
9.42076
],
[
1.58408,
11.17856,
9.38094
],
[
5.0008,
2.09733,
1.87256
],
[
4.99522,
8.12901,
1.88032
],
[
-0.21934,
5.10759,
1.86624
],
[
-0.21875,
11.13566,
1.88401
],
[
3.73922,
2.08446,
9.39284
],
[
3.73491,
8.15552,
9.42498
],
[
8.92608,
5.15013,
9.39
],
[
8.95631,
11.15641,
9.40599
],
[
1.74692,
0.02717,
0.22923
],
[
1.72955,
6.06237,
0.24973
],
[
6.95793,
3.03782,
0.24932
],
[
6.97477,
9.06622,
0.25361
],
[
6.98343,
6.07284,
11.03335
],
[
6.99132,
0.03929,
11.02797
],
[
1.77988,
3.04222,
11.02868
],
[
1.75758,
9.05846,
11.03414
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__file1_13"
] | null |
data/MD/7584/MD_7519239647852752204407584.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "2", "NSW": "100", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LORBIT": "11", "#NEDOS": "602", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 6 0", "#LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7519239647852752204407584844983913291330128349922361300210062915748359303050463894876537241136972052855744557493565452475523707850886131828309278613706294", "id": "MD_7519239647852752204407584"}
|
PO_1096071818414336268426039
|
1096071818414336268426039574628145705459058903169518478038127262060999259960156063073055821720600059038826776007429968237125430405095122248256549247081472
| 2025-04-16T21:37:17
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -148.415532
|
[
[
0.018401,
-0.060056,
0
],
[
-0.018401,
0.060056,
0
],
[
0.018401,
0.060056,
0
],
[
-0.018401,
-0.060056,
0
],
[
0.031174,
0.033129,
0
],
[
-0.031174,
-0.033129,
0
],
[
0.031174,
-0.033129,
0
],
[
-0.031174,
0.033129,
0
],
[
0.011355,
0.009997,
0
],
[
-0.011355,
-0.009997,
0
],
[
0.011355,
-0.009997,
0
],
[
-0.011355,
0.009997,
0
],
[
0.034709,
-0.089399,
0
],
[
-0.034709,
0.089399,
0
],
[
0.034709,
0.089399,
0
],
[
-0.034709,
-0.089399,
0
],
[
0.001163,
-0.005965,
0
],
[
-0.001163,
0.005965,
0
],
[
0.001163,
0.005965,
0
],
[
-0.001163,
-0.005965,
0
],
[
-0.036689,
0.046676,
0
],
[
0.036689,
-0.046676,
0
],
[
-0.036689,
-0.046676,
0
],
[
0.036689,
0.046676,
0
]
] |
[] | null | null | null | null | null | null | 0.0959
| 0.047463
| null |
CO_2176196729893277124617310
|
2176196729893277124617310328047711572276858173491423966733481415804564876921828868329962767965058445784100843411304480285134335675184857573898136008043890
|
7260397087034853228427056966431951428264204959123170923287531471089317308824313532216493065323242382398038947725778933459674059006962624021037731120921509
|
[
[
10.685383116,
0,
0
],
[
0,
8.807209527,
0
],
[
0,
0,
2.969561284
]
] |
[
[
1.24929,
0.48816,
0.74239
],
[
9.4361,
8.31905,
2.22717
],
[
6.59198,
3.91544,
2.22717
],
[
4.09341,
4.89177,
0.74239
],
[
6.44749,
0.74577,
0.74239
],
[
4.2379,
8.06144,
2.22717
],
[
1.10479,
3.65783,
2.22717
],
[
9.58059,
5.14938,
0.74239
],
[
6.8773,
2.67284,
0.74239
],
[
3.80809,
6.13437,
2.22717
],
[
1.5346,
1.73076,
2.22717
],
[
9.15078,
7.07645,
0.74239
],
[
10.54642,
3.37991,
0.74239
],
[
0.13896,
5.4273,
2.22717
],
[
5.20373,
1.0237,
2.22717
],
[
5.48166,
7.78351,
0.74239
],
[
2.2763,
4.14171,
0.74239
],
[
8.40909,
4.6655,
2.22717
],
[
7.61899,
0.26189,
2.22717
],
[
3.06639,
8.54532,
0.74239
],
[
9.90479,
0.68595,
0.74239
],
[
0.78059,
8.12126,
2.22717
],
[
4.5621,
3.71765,
2.22717
],
[
6.12328,
5.08956,
0.74239
]
] |
[
true,
true,
true
] |
Fe8O16
|
FeO2
|
A2B
|
[
"Fe",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__x0_9"
] | null |
data/MD/2412/MD_2288950070278960541302412.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "8*3 16*1", "PREC accurate": "", "IBRION": "2", "NSW": "100", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "LORBIT": "11", "NEDOS": "602", "LMAXMIX": "4", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "LDAUU": "6 0", "LDAUJ": "1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 4 4 8 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002"]}, "hash": "2288950070278960541302412386505896190048610658916819823095720488158871376429863087965030506605568641408284098126346905424486227555361144748072962044472112", "id": "MD_2288950070278960541302412"}
|
PO_5366898059550010975871078
|
5366898059550010975871078619213115296937489392184321914423446456878113898243194739902819765715422933215678197750395189961608165843600804864626560491418127
| 2025-04-16T20:56:28
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.168329
|
[
[
0.080667,
0.863717,
-0.099168
],
[
0.019542,
0.123974,
-0.013181
],
[
-0.037035,
0.020142,
0.017671
],
[
-0.000772,
-0.000841,
-0.004476
],
[
0.008224,
-0.012556,
-0.011938
],
[
0.005004,
-0.003573,
0.009671
],
[
-0.011507,
-0.016014,
-0.002357
],
[
-0.008431,
-0.019534,
-0.022664
],
[
0.012501,
-0.00487,
0.008765
],
[
0.017778,
-0.002575,
0.02187
],
[
-0.024278,
0.00031,
0.00497
],
[
0.008717,
-0.005314,
0.02743
],
[
0.009007,
-0.016043,
-0.006052
],
[
-0.011765,
-0.006789,
-0.003598
],
[
-0.018697,
-0.004517,
-0.010033
],
[
-0.109123,
0.002672,
-0.045507
],
[
0.048002,
0.003666,
0.00517
],
[
0.024707,
-0.00644,
-0.008238
],
[
-0.027953,
-0.055283,
0.038166
],
[
0.012409,
-0.002947,
0.010567
],
[
0.010631,
-0.02644,
-0.001774
],
[
0.021738,
-0.004767,
-0.019143
],
[
0.002864,
-0.022902,
-0.02881
],
[
0.026857,
0.031908,
-0.046227
],
[
-0.022633,
-0.030761,
0.007681
],
[
0.05333,
-0.02142,
0.002837
],
[
-0.075482,
0.002599,
0.000588
],
[
-0.002822,
-0.019724,
-0.001003
],
[
-0.000429,
-0.021001,
0.003584
],
[
-0.022755,
-0.006664,
0.001941
],
[
-0.021234,
0.012415,
-0.018269
],
[
0.007434,
0.002058,
0.043438
],
[
0.00092,
-0.027572,
0.026751
],
[
0.004844,
-0.00587,
-0.027291
],
[
0.008623,
0.005087,
0.00124
],
[
0.03164,
-0.015067,
0.010449
],
[
-0.007436,
0.029485,
0.006273
],
[
-0.001652,
-0.007179,
-0.000574
],
[
-0.058534,
-0.037896,
0.002823
],
[
-0.003678,
0.008001,
0.000691
],
[
-0.021376,
-0.022614,
-0.042614
],
[
-0.002907,
-0.021695,
0.044801
],
[
-0.02352,
-0.010282,
-0.017791
],
[
-0.011342,
-0.02319,
-0.063066
],
[
0.035171,
-0.001463,
-0.004486
],
[
0.035072,
-0.019232,
0.000281
],
[
-0.020964,
-0.001745,
0.00107
],
[
0.016481,
-0.012361,
0.016509
],
[
0.000191,
-0.00671,
0.023159
],
[
0.064948,
-0.004418,
-0.056142
],
[
-0.006143,
-0.011947,
-0.017857
],
[
0.029331,
0.067058,
-0.011764
],
[
0.009606,
0.021347,
0.019265
],
[
-0.03523,
0.024498,
-0.029599
],
[
-0.027189,
-0.156414,
-0.031049
],
[
-0.003366,
-0.000949,
0.030989
],
[
-0.055345,
-0.019811,
-0.056117
],
[
0.001177,
-0.010338,
0.005127
],
[
-0.066259,
-0.002021,
-0.033419
],
[
-0.004835,
0.042963,
-0.193964
],
[
0.034347,
-0.008359,
-0.084458
],
[
0.021822,
-0.024706,
0.006717
],
[
-0.095011,
-0.081883,
0.034453
],
[
-0.022015,
0.051722,
0.031653
],
[
0.043626,
-0.01939,
0.008105
],
[
0.012623,
-0.008457,
0.007966
],
[
0.039526,
-0.064264,
0.083207
],
[
0.012415,
0.024808,
0.011372
],
[
0.005747,
-0.041053,
0.047914
],
[
0.009552,
0.021393,
0.067272
],
[
0.021537,
-0.054219,
0.080883
],
[
-0.001602,
-0.012914,
-0.008914
],
[
0.010416,
-0.018162,
0.023632
],
[
-0.045791,
-0.004489,
0.035277
],
[
0.0082,
0.005623,
0.018312
],
[
0.024593,
-0.007194,
0.085276
],
[
0.033089,
-0.084568,
0.101115
],
[
0.023606,
0.069526,
0.058479
],
[
0.007883,
-0.002292,
0.003111
],
[
0.056667,
-0.00154,
-0.018232
],
[
0.030164,
0.011286,
0.006262
],
[
0.04458,
0.013387,
0.01266
],
[
0.049982,
-0.071475,
-0.034769
],
[
0.015774,
0.074282,
-0.018628
],
[
0.03012,
-0.052833,
-0.037342
],
[
0.05358,
0.055343,
-0.009422
],
[
0.011807,
-0.115398,
-0.02139
],
[
-0.206564,
-0.069728,
-0.026373
],
[
-0.053732,
0.025818,
0.014602
],
[
-0.023472,
0.030098,
0.00785
],
[
-0.011693,
-0.01795,
0.0396
],
[
0.002202,
-0.000471,
0.027441
],
[
-0.027879,
-0.096385,
-0.027482
],
[
-0.03598,
0.079328,
-0.04035
],
[
-0.001805,
-0.004649,
0.001475
],
[
-0.003473,
0.010079,
0.018319
],
[
0.025268,
-0.028673,
-0.025377
],
[
-0.001583,
-0.013582,
0.011482
],
[
-0.008943,
0.001067,
-0.045891
],
[
0.007589,
-0.022476,
-0.010401
],
[
0.019255,
-0.006715,
0.003861
],
[
0.014888,
0.031416,
-0.000569
],
[
-0.049381,
-0.009133,
0.018961
],
[
-0.035819,
-0.002918,
-0.028024
],
[
0.023332,
0.00638,
0.005786
],
[
-0.007321,
-0.01239,
-0.02522
],
[
0.022173,
-0.034607,
0.065106
],
[
-0.041008,
0.075192,
0.028624
],
[
-0.008641,
0.0095,
0.026827
],
[
0.035612,
0.048057,
-0.00874
],
[
0.067014,
-0.183585,
0.01238
]
] |
[] | null | null | null | null | null | null | 0.873126
| 0.059931
| null |
CO_1148727513849333658349008
|
11487275138493336583490088574294948472437057089131557230247032509341306138361472623561733148587533203603073765304941228561262996774315971304097451320024236
|
7137253890388940730683932805980794087885975908483563337688223976015270676093066980441261917179975527834231683551733934744920298332748801567944689915867812
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17264,
2.87485,
7.12611
],
[
2.27187,
6.58233,
7.00656
],
[
2.25287,
9.94829,
6.99583
],
[
6.96386,
2.27375,
3.66063
],
[
6.97299,
5.25649,
3.68661
],
[
6.98104,
8.2717,
3.66153
],
[
6.99115,
11.25476,
3.69008
],
[
6.84679,
0.79331,
8.97381
],
[
6.84674,
3.75487,
8.94647
],
[
6.9076,
6.77132,
8.96108
],
[
6.87191,
9.79685,
8.94266
],
[
2.31907,
2.2699,
1.59626
],
[
2.35227,
5.27729,
1.64518
],
[
2.38819,
8.272,
1.63496
],
[
2.35651,
11.2556,
1.64235
],
[
5.15605,
0.748,
6.54122
],
[
5.1372,
3.76511,
6.54973
],
[
5.2512,
6.75952,
6.48445
],
[
5.18442,
9.74812,
6.54614
],
[
3.9884,
2.25158,
4.08818
],
[
3.96469,
5.236,
4.16537
],
[
3.97671,
8.29883,
4.16907
],
[
3.99322,
11.30075,
4.16073
],
[
0.60634,
0.71399,
9.453
],
[
0.5564,
3.81025,
9.48596
],
[
0.68541,
6.80856,
9.49266
],
[
0.56711,
9.74598,
9.45784
],
[
8.6061,
2.27244,
1.15094
],
[
8.61626,
5.27605,
1.17583
],
[
8.6457,
8.27493,
1.1783
],
[
8.60635,
11.26937,
1.14788
],
[
0.77321,
0.75003,
4.18897
],
[
0.76931,
3.74514,
4.19763
],
[
0.76277,
6.77502,
4.19144
],
[
0.76364,
9.78418,
4.2167
],
[
8.47113,
2.2471,
6.37202
],
[
8.55887,
5.23705,
6.40284
],
[
8.54321,
8.26583,
6.39912
],
[
8.56369,
11.31346,
6.40521
],
[
5.40539,
0.71329,
1.15766
],
[
5.36805,
3.79545,
1.08732
],
[
5.40491,
6.77302,
1.13894
],
[
5.36985,
9.76107,
1.0554
],
[
3.88327,
2.24176,
9.61623
],
[
3.87936,
5.24708,
9.53209
],
[
3.90236,
8.25075,
9.50675
],
[
3.84099,
11.30176,
9.5017
],
[
2.62102,
0.75811,
3.52151
],
[
2.59485,
3.76425,
3.53699
],
[
2.69349,
6.76958,
3.5269
],
[
2.6064,
9.76998,
3.58569
],
[
6.42081,
2.25337,
6.94765
],
[
6.49572,
5.16746,
7.01895
],
[
6.52932,
8.33383,
7.03585
],
[
6.46025,
11.28311,
6.95472
],
[
7.31475,
0.76445,
1.82037
],
[
7.21862,
3.78092,
1.73379
],
[
7.31813,
6.77554,
1.76285
],
[
7.23428,
9.77369,
1.70519
],
[
1.92466,
2.28131,
9.28279
],
[
2.02217,
5.22202,
8.99992
],
[
2.0742,
8.22065,
8.89977
],
[
1.89095,
11.14905,
9.05666
],
[
3.55619,
0.73494,
0.28888
],
[
3.62872,
3.86142,
0.2792
],
[
3.58474,
6.76587,
0.1217
],
[
3.6386,
9.69259,
0.22122
],
[
5.68545,
2.3337,
10.44177
],
[
5.64532,
5.21521,
10.34954
],
[
5.66336,
8.31077,
10.33552
],
[
5.70643,
11.20401,
10.40214
],
[
8.26235,
0.81022,
4.98401
],
[
8.25151,
3.69979,
5.02259
],
[
8.17975,
6.75222,
5.02545
],
[
8.25971,
9.7755,
4.9984
],
[
1.11504,
2.22989,
5.29425
],
[
1.11916,
5.1345,
5.50865
],
[
1.13601,
8.34519,
5.5343
],
[
1.10292,
11.26939,
5.40233
],
[
4.50741,
0.79269,
8.33041
],
[
4.38879,
3.76418,
8.33689
],
[
4.39455,
6.73068,
8.3896
],
[
4.43762,
9.72346,
8.32442
],
[
4.82388,
2.37308,
2.29152
],
[
4.84251,
5.1863,
2.28707
],
[
4.82874,
8.36154,
2.26285
],
[
4.82071,
11.14797,
2.30738
],
[
9.05258,
0.90671,
7.58635
],
[
9.10394,
3.63123,
7.60838
],
[
9.09478,
6.72514,
7.60735
],
[
9.13605,
9.81736,
7.65163
],
[
0.24065,
2.27118,
3.03652
],
[
0.20037,
5.17364,
3.02586
],
[
0.22028,
8.38617,
3.00902
],
[
0.23725,
11.23689,
3.05589
],
[
0.75168,
0.74787,
0.79786
],
[
0.75547,
3.78748,
0.77155
],
[
0.79768,
6.7865,
0.80998
],
[
0.8078,
9.77199,
0.69634
],
[
8.37844,
2.27483,
9.87172
],
[
8.445,
5.247,
9.82905
],
[
8.48436,
8.33405,
9.81738
],
[
8.40245,
11.32517,
9.8196
],
[
5.42444,
0.75116,
4.58774
],
[
5.42435,
3.77451,
4.64255
],
[
5.39094,
6.76848,
4.52235
],
[
5.43765,
9.74915,
4.644
],
[
4.03025,
2.2281,
6.08997
],
[
3.85342,
5.10786,
6.13537
],
[
3.86315,
8.35772,
6.15564
],
[
3.99541,
11.25113,
6.15746
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__01_23"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_5406835116913241967427915
|
5406835116913241967427915262101074954873937968402812604245632992260688100174022515597286756767419550763886742302552549906155037738517362775965878483411597
| 2025-04-16T17:44:15
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.174426
|
[
[
0.086929,
-0.868998,
-0.101938
],
[
-0.034377,
-0.0119,
0.019353
],
[
0.016988,
-0.127929,
-0.017367
],
[
-0.000927,
0.004852,
-0.002686
],
[
-0.008647,
0.01742,
-0.000051
],
[
0.006998,
0.004089,
0.012034
],
[
0.007385,
0.012722,
-0.009732
],
[
0.016747,
0.011745,
0.002303
],
[
-0.015795,
0.018675,
-0.026377
],
[
-0.03085,
0.002098,
0.001949
],
[
0.025117,
-0.00239,
0.020961
],
[
0.008611,
0.012302,
0.027507
],
[
-0.020962,
0.003598,
-0.006211
],
[
-0.008724,
0.006966,
-0.006715
],
[
0.005991,
0.015736,
-0.000619
],
[
0.054702,
-0.0001,
0.000699
],
[
-0.11059,
-0.004434,
-0.041509
],
[
-0.029262,
0.055417,
0.041136
],
[
0.025077,
0.007406,
-0.011764
],
[
0.013068,
-0.002754,
0.012775
],
[
0.000808,
0.012285,
-0.027617
],
[
0.019124,
-0.003249,
-0.017493
],
[
0.013661,
0.020046,
-0.002774
],
[
-0.025489,
0.037191,
0.010492
],
[
0.028085,
-0.028896,
-0.046911
],
[
-0.084562,
-0.002171,
-0.003661
],
[
0.064382,
0.013561,
0.005968
],
[
-0.002157,
0.015483,
-0.000483
],
[
-0.021468,
-0.014714,
-0.015456
],
[
-0.022925,
0.011436,
0.003685
],
[
0.000258,
0.016128,
0.000891
],
[
0.001404,
0.030546,
0.030133
],
[
0.005077,
0.002682,
0.04041
],
[
0.008907,
-0.010762,
0.001767
],
[
0.007606,
0.002121,
-0.027925
],
[
0.031416,
0.017654,
0.010901
],
[
-0.059256,
0.039082,
-0.001827
],
[
-0.002215,
0.011034,
-0.001465
],
[
-0.010945,
-0.027913,
0.00797
],
[
-0.02089,
0.029662,
-0.041722
],
[
-0.004928,
-0.009946,
-0.001071
],
[
-0.023765,
0.007632,
-0.019585
],
[
-0.003533,
0.014859,
0.046614
],
[
-0.012667,
0.02724,
-0.069747
],
[
-0.023451,
-0.002167,
0.000827
],
[
0.032021,
0.010752,
-0.002625
],
[
0.040498,
-0.00013,
-0.001656
],
[
-0.000806,
0.009843,
0.024053
],
[
0.01767,
0.010714,
0.019144
],
[
-0.003442,
0.008024,
-0.017198
],
[
0.069392,
0.00488,
-0.057186
],
[
0.031089,
-0.074626,
-0.012914
],
[
-0.021233,
0.171107,
-0.029959
],
[
-0.032999,
-0.024885,
-0.028892
],
[
0.008546,
-0.022055,
0.020103
],
[
-0.056272,
0.020196,
-0.058116
],
[
-0.001632,
0.001257,
0.029038
],
[
-0.067422,
0.000808,
-0.03216
],
[
0.000318,
0.010131,
0.002685
],
[
-0.018366,
-0.045245,
-0.201444
],
[
-0.103902,
0.086329,
0.03766
],
[
0.020937,
0.031074,
0.010038
],
[
0.052128,
0.005722,
-0.088469
],
[
0.040086,
0.01541,
0.010445
],
[
-0.028656,
-0.048112,
0.03332
],
[
0.044877,
0.06297,
0.089202
],
[
0.014376,
0.013624,
0.010587
],
[
0.019422,
-0.028879,
0.011829
],
[
0.0242,
0.05465,
0.085018
],
[
0.014735,
-0.022946,
0.069828
],
[
0.007674,
0.040959,
0.044118
],
[
0.012084,
0.020533,
0.023201
],
[
0.003583,
0.016463,
-0.007151
],
[
0.008113,
-0.00885,
0.030878
],
[
-0.044917,
0.005674,
0.034915
],
[
0.018962,
0.010445,
0.088682
],
[
0.002785,
-0.001875,
0.00322
],
[
0.025238,
-0.072375,
0.063581
],
[
0.037609,
0.090297,
0.09971
],
[
0.032031,
-0.019008,
0.002655
],
[
0.05095,
0.002976,
-0.019623
],
[
0.052645,
0.070681,
-0.037422
],
[
0.049106,
-0.005197,
0.013593
],
[
0.014909,
-0.072274,
-0.019649
],
[
0.011459,
0.11957,
-0.021318
],
[
0.056384,
-0.059824,
-0.009007
],
[
0.028695,
0.052832,
-0.038136
],
[
-0.054994,
-0.027236,
0.015573
],
[
-0.222358,
0.08477,
-0.02764
],
[
-0.01094,
0.015946,
0.04011
],
[
-0.026643,
-0.030947,
0.003922
],
[
-0.000042,
-0.000956,
0.030643
],
[
-0.002109,
0.002678,
0.0017
],
[
-0.035163,
-0.08287,
-0.041918
],
[
-0.025807,
0.107805,
-0.02832
],
[
0.026969,
0.0318,
-0.029154
],
[
-0.004961,
-0.00844,
0.017386
],
[
-0.008408,
-0.003031,
-0.055275
],
[
-0.001217,
0.014852,
0.022496
],
[
0.006017,
0.029184,
-0.008956
],
[
-0.054083,
0.009082,
0.020629
],
[
0.010914,
-0.039217,
-0.002625
],
[
0.023382,
0.009478,
0.003346
],
[
0.02136,
-0.00555,
0.002373
],
[
-0.042432,
0.00274,
-0.033269
],
[
0.022474,
0.032196,
0.068102
],
[
-0.00465,
0.010371,
-0.027128
],
[
-0.048445,
-0.083688,
0.024177
],
[
0.0607,
0.19206,
0.012302
],
[
0.04077,
-0.048878,
-0.006208
],
[
-0.003164,
-0.017137,
0.027485
]
] |
[] | null | null | null | null | null | null | 0.879264
| 0.062567
| null |
CO_4594782473945277195589053
|
4594782473945277195589053974681211195581810781885829125537185828601675302944154440602046800835159358488187413091491581299911535441871565003372284365250379
|
1240919959596629513261477367774068775721522287508367817219363972399753255225992100249307151668318905208190341565619696309702082632294287602911794020204329
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17248,
1.65844,
7.12462
],
[
2.25299,
6.58333,
6.99458
],
[
2.27157,
9.94961,
7.00767
],
[
6.96503,
2.26348,
3.661
],
[
6.99351,
5.28186,
3.68933
],
[
6.97976,
8.26581,
3.66048
],
[
6.97173,
11.28001,
3.6876
],
[
6.84594,
0.78044,
8.94755
],
[
6.84904,
3.74237,
8.97575
],
[
6.87399,
6.73659,
8.94155
],
[
6.90436,
9.7625,
8.96055
],
[
2.3192,
2.26622,
1.5983
],
[
2.35746,
5.27961,
1.64214
],
[
2.38817,
8.26432,
1.63444
],
[
2.35153,
11.25805,
1.64425
],
[
5.13745,
0.77583,
6.55075
],
[
5.15755,
3.79082,
6.5414
],
[
5.18377,
6.78945,
6.54575
],
[
5.24985,
9.78125,
6.48459
],
[
3.98934,
2.30089,
4.08829
],
[
3.99633,
5.2482,
4.1583
],
[
3.97588,
8.2468,
4.16795
],
[
3.96391,
11.30948,
4.16685
],
[
0.55452,
0.72617,
9.48625
],
[
0.60784,
3.82036,
9.45311
],
[
0.57056,
6.79287,
9.45766
],
[
0.68189,
9.72994,
9.49291
],
[
8.60699,
2.27396,
1.15145
],
[
8.60861,
5.27484,
1.14684
],
[
8.64698,
8.26716,
1.17864
],
[
8.61289,
11.26717,
1.17617
],
[
0.76839,
0.7951,
4.19738
],
[
0.77185,
3.79057,
4.18858
],
[
0.7637,
6.75768,
4.21584
],
[
0.76295,
9.77015,
4.1922
],
[
8.47243,
2.2903,
6.37213
],
[
8.56378,
5.22049,
6.40619
],
[
8.54271,
8.2692,
6.39803
],
[
8.55863,
11.29842,
6.40277
],
[
5.36691,
0.74247,
1.08756
],
[
5.40645,
3.8221,
1.15788
],
[
5.37045,
6.77722,
1.05437
],
[
5.40493,
9.76834,
1.13835
],
[
3.88265,
2.29566,
9.61695
],
[
3.8416,
5.23329,
9.50092
],
[
3.90085,
8.28381,
9.50697
],
[
3.87695,
11.288,
9.53192
],
[
2.59423,
0.77538,
3.53903
],
[
2.62078,
3.78174,
3.52281
],
[
2.60683,
6.76954,
3.5839
],
[
2.69357,
9.77015,
3.52685
],
[
6.42251,
2.28597,
6.9468
],
[
6.46129,
5.25027,
6.9538
],
[
6.52832,
8.20104,
7.03542
],
[
6.49606,
11.36898,
7.02034
],
[
7.21805,
0.75873,
1.73486
],
[
7.31583,
3.77575,
1.82001
],
[
7.23529,
6.76595,
1.70422
],
[
7.31807,
9.76355,
1.76285
],
[
1.92413,
2.25309,
9.28107
],
[
1.89232,
5.38534,
9.0564
],
[
2.07216,
8.30795,
8.90196
],
[
2.01955,
11.30691,
9.00266
],
[
3.62811,
0.67507,
0.27893
],
[
3.55695,
3.79995,
0.28848
],
[
3.63823,
6.8415,
0.2214
],
[
3.5843,
9.76853,
0.12174
],
[
5.68608,
2.20188,
10.44217
],
[
5.7067,
5.33093,
10.40167
],
[
5.66256,
8.22347,
10.33515
],
[
5.64416,
11.31867,
10.34887
],
[
8.25051,
0.8353,
5.02349
],
[
8.26137,
3.72883,
4.98229
],
[
8.25948,
6.76415,
4.99582
],
[
8.17993,
9.78569,
5.02626
],
[
1.11126,
2.30925,
5.29574
],
[
1.10058,
5.27089,
5.40063
],
[
1.13609,
8.19225,
5.53303
],
[
1.12012,
11.40269,
5.50988
],
[
4.38749,
0.77384,
8.33788
],
[
4.51,
3.74387,
8.33081
],
[
4.43754,
6.81029,
8.32394
],
[
4.39243,
9.80186,
8.3895
],
[
4.82293,
2.16465,
2.29235
],
[
4.8229,
5.38941,
2.30587
],
[
4.82916,
8.17655,
2.26232
],
[
4.84189,
11.35041,
2.28787
],
[
9.10464,
0.90271,
7.61098
],
[
9.05377,
3.62778,
7.58796
],
[
9.13502,
6.71762,
7.65144
],
[
9.0955,
9.8092,
7.60756
],
[
0.24,
2.26771,
3.03619
],
[
0.23803,
5.30191,
3.05521
],
[
0.22109,
8.15584,
3.00921
],
[
0.20061,
11.36428,
3.02494
],
[
0.75539,
0.75054,
0.76909
],
[
0.75348,
3.78967,
0.79723
],
[
0.80825,
6.76526,
0.69879
],
[
0.79745,
9.75151,
0.80864
],
[
8.3781,
2.26166,
9.87231
],
[
8.40578,
5.20888,
9.81948
],
[
8.48518,
8.20188,
9.81838
],
[
8.44244,
11.2888,
9.82943
],
[
5.42442,
0.76416,
4.64382
],
[
5.42607,
3.78837,
4.58747
],
[
5.43831,
6.78905,
4.6433
],
[
5.39066,
9.76961,
4.52295
],
[
4.03114,
2.31081,
6.0905
],
[
3.99715,
5.28442,
6.15623
],
[
3.86205,
8.17774,
6.15412
],
[
3.85395,
11.42824,
6.13769
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__03_28"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1039823007989807559706593
|
10398230079898075597065935976164223021577246329146469411196610590272963717510470894658919731185537963846656326480600229265723211345944036115536472097132074
| 2025-04-16T17:20:23
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.263847
|
[
[
-0.011883,
0.096111,
-0.016387
],
[
0.558512,
-0.571007,
-0.137825
],
[
0.005169,
0.02223,
0.004239
],
[
-0.025569,
0.00811,
0.01327
],
[
0.002893,
-0.009496,
-0.006785
],
[
0.000669,
0.006058,
-0.009679
],
[
-0.008798,
0.016259,
0.002008
],
[
-0.005256,
0.011961,
0.019674
],
[
-0.000092,
0.006817,
-0.001373
],
[
-0.015847,
-0.013978,
-0.019321
],
[
-0.018391,
0.012434,
0.002575
],
[
0.004222,
0.009007,
0.019762
],
[
-0.029908,
-0.055404,
0.008076
],
[
-0.012649,
0.015627,
-0.00038
],
[
0.084024,
-0.012584,
-0.005231
],
[
-0.009719,
0.005358,
-0.007321
],
[
0.016592,
0.006427,
0.002998
],
[
-0.011317,
-0.004421,
-0.002976
],
[
-0.004205,
0.004381,
-0.013077
],
[
-0.020892,
0.027189,
-0.005265
],
[
0.115416,
0.06746,
0.017441
],
[
-0.005506,
-0.009997,
-0.010345
],
[
-0.057378,
-0.018505,
0.014219
],
[
0.044099,
0.02375,
0.005029
],
[
-0.002893,
-0.013086,
0.002632
],
[
-0.009041,
-0.00394,
0.011164
],
[
-0.066368,
-0.021942,
-0.040627
],
[
0.018478,
-0.016486,
0.002503
],
[
-0.040417,
0.020834,
0.018905
],
[
-0.008346,
0.003901,
-0.007366
],
[
-0.013767,
-0.003982,
-0.00592
],
[
0.028823,
-0.002618,
0.014428
],
[
-0.010782,
-0.008064,
-0.00148
],
[
-0.027809,
0.007246,
0.012942
],
[
0.01278,
-0.004062,
0.009084
],
[
-0.004661,
0.013193,
0.005079
],
[
-0.009965,
-0.019683,
0.087328
],
[
-0.016393,
0.014918,
0.002947
],
[
-0.00053,
0.007305,
-0.004225
],
[
-0.004037,
0.00154,
0.00256
],
[
-0.010577,
0.02679,
-0.004124
],
[
-0.015389,
0.022654,
0.031366
],
[
-0.006398,
-0.007737,
-0.022429
],
[
0.009768,
0.009971,
0.002087
],
[
-0.021068,
0.015122,
0.013934
],
[
-0.002671,
-0.001944,
-0.028014
],
[
0.003866,
-0.008889,
-0.015215
],
[
-0.002665,
0.013831,
0.003348
],
[
0.026253,
0.005721,
-0.014711
],
[
-0.009189,
-0.005871,
-0.0068
],
[
-0.016223,
0.020872,
-0.008819
],
[
-0.010593,
0.006295,
-0.002402
],
[
0.032004,
-0.009984,
-0.013008
],
[
0.001624,
0.011644,
0.001615
],
[
-0.007107,
0.010066,
-0.003974
],
[
-0.006393,
-0.002538,
-0.00593
],
[
-0.001486,
-0.009959,
0.006662
],
[
-0.013292,
0.003328,
0.007801
],
[
-0.009188,
0.006138,
-0.003848
],
[
-0.012216,
0.010377,
-0.012708
],
[
0.001147,
-0.001436,
0.002613
],
[
-0.006059,
0.008123,
0.000803
],
[
-0.013128,
0.006445,
0.00085
],
[
-0.014966,
-0.008452,
-0.014243
],
[
-0.021724,
-0.001405,
0.028731
],
[
-0.000557,
0.002568,
0.004924
],
[
-0.058231,
0.016381,
0.024958
],
[
-0.007333,
0.017952,
-0.000477
],
[
0.018001,
0.033663,
0.046672
],
[
-0.000103,
0.006623,
-0.003682
],
[
0.003403,
-0.000412,
-0.009796
],
[
-0.007515,
0.006294,
0.001054
],
[
-0.018993,
0.007301,
-0.002765
],
[
0.017047,
0.006646,
0.038901
],
[
-0.022104,
-0.023757,
-0.018906
],
[
-0.005206,
0.002201,
-0.001824
],
[
-0.008344,
-0.004813,
0.001918
],
[
-0.001942,
0.014788,
0.01496
],
[
-0.03464,
0.037367,
-0.002149
],
[
-0.007031,
-0.012468,
-0.005679
],
[
0.042397,
-0.072759,
0.065956
],
[
-0.006916,
0.006647,
0.004544
],
[
-0.012914,
0.015839,
-0.015548
],
[
-0.000353,
0.008153,
-0.012718
],
[
-0.022936,
0.017265,
0.000848
],
[
0.006349,
0.008373,
0.021077
],
[
0.030083,
-0.018584,
-0.02353
],
[
-0.005143,
0.004554,
-0.006805
],
[
-0.008456,
0.004042,
-0.009073
],
[
0.000813,
0.003232,
-0.001257
],
[
-0.019483,
0.019041,
0.015501
],
[
-0.026057,
-0.012867,
-0.000102
],
[
-0.027274,
0.058109,
0.047505
],
[
0.015832,
0.00859,
-0.027029
],
[
-0.017545,
-0.008093,
-0.006177
],
[
-0.016059,
0.014509,
0.001441
],
[
-0.03891,
-0.002316,
0.006294
],
[
0.021309,
0.003278,
-0.001936
],
[
-0.000038,
-0.015727,
-0.002856
],
[
0.000411,
0.00905,
-0.005186
],
[
-0.041811,
-0.011609,
-0.004836
],
[
0.062264,
-0.022629,
0.003759
],
[
-0.010835,
0.031798,
0.020771
],
[
-0.001064,
0.013691,
0.00183
],
[
-0.022361,
-0.025402,
-0.023218
],
[
0.019116,
0.019717,
-0.009749
],
[
-0.01527,
-0.00014,
-0.001819
],
[
-0.000302,
-0.008968,
-0.005142
],
[
-0.126154,
0.007211,
-0.037015
],
[
0.090835,
0.029085,
-0.007388
],
[
-0.016657,
0.001482,
0.001957
],
[
-0.010946,
0.013751,
0.012107
],
[
0.032828,
0.020306,
-0.000917
],
[
0.008694,
0.006933,
-0.011739
],
[
-0.029075,
-0.01043,
-0.026156
],
[
0.019759,
-0.005869,
-0.022795
],
[
-0.009583,
0.00949,
-0.00726
],
[
-0.002114,
-0.018214,
0.004119
],
[
-0.042473,
0.051104,
0.047563
]
] |
[] | null | null | null | null | null | null | 0.810543
| 0.036201
| null |
CO_7708332117140536860879138
|
7708332117140536860879138488617158788113985481744210132692332703680587035819417881980492466751079373512091686309000605052649544052866196630227373473383466
|
12113611730095162954240363481743466233063399183993672539975296708048840982611328556409552120422877366286956508684820974822012928081940425533231291358784706
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.50803,
-0.1006,
8.41322
],
[
2.8916,
6.54604,
8.61133
],
[
8.72176,
3.04643,
8.43239
],
[
8.97301,
9.08367,
8.46702
],
[
5.12626,
6.0807,
2.83443
],
[
5.2015,
0.04483,
2.79419
],
[
-0.02208,
3.01619,
2.81715
],
[
0.05889,
9.07773,
2.83317
],
[
6.93696,
3.08,
2.75344
],
[
7.01219,
9.10398,
2.81038
],
[
1.76321,
0.01366,
2.72343
],
[
1.64225,
6.04029,
2.72286
],
[
1.8075,
3.05054,
8.47715
],
[
7.03809,
0.03322,
8.50656
],
[
6.77209,
6.13563,
8.51161
],
[
8.73965,
0.05784,
2.53817
],
[
8.6108,
6.06913,
2.51519
],
[
3.46688,
3.02852,
2.57679
],
[
3.51136,
9.08455,
2.59498
],
[
0.09141,
-0.0103,
8.69929
],
[
-0.19927,
6.00726,
8.65834
],
[
5.17522,
3.11042,
8.74574
],
[
5.3659,
9.14791,
8.72525
],
[
-0.17924,
5.03286,
-0.0155
],
[
0.03532,
11.09795,
0.00735
],
[
5.21135,
2.01955,
-0.00235
],
[
5.32035,
8.16918,
0.07657
],
[
1.55712,
4.9684,
11.25899
],
[
1.76458,
10.98848,
11.21423
],
[
6.92946,
2.05108,
11.22986
],
[
7.06689,
8.10378,
11.25564
],
[
6.78516,
5.10451,
-0.02249
],
[
7.0245,
11.10889,
0.0502
],
[
1.77482,
1.99617,
-0.01265
],
[
1.90428,
7.98412,
-0.00484
],
[
1.72057,
3.02656,
5.50914
],
[
1.71626,
9.10192,
5.69435
],
[
6.95416,
6.00433,
5.50033
],
[
6.9637,
0.02952,
5.51541
],
[
6.95825,
3.03028,
5.73935
],
[
7.04151,
9.01465,
5.8275
],
[
1.77528,
6.04281,
5.66382
],
[
1.77348,
0.04917,
5.67303
],
[
-0.87267,
1.55199,
5.62551
],
[
-0.8489,
7.56402,
5.57287
],
[
4.33105,
4.60916,
5.71007
],
[
4.40188,
10.61296,
5.58987
],
[
9.57054,
4.52103,
5.61725
],
[
-0.87016,
10.57703,
5.59876
],
[
4.34179,
1.5096,
5.60536
],
[
4.38951,
7.57482,
5.63495
],
[
3.50272,
3.07214,
4.49066
],
[
3.5569,
9.17278,
4.5073
],
[
8.70544,
6.04831,
4.43521
],
[
8.71637,
12.08366,
4.46038
],
[
5.20652,
3.02981,
6.82109
],
[
5.2734,
9.04981,
6.82685
],
[
0.00093,
6.03978,
6.75256
],
[
0.02994,
-0.00055,
6.7763
],
[
3.4677,
0.14365,
4.40866
],
[
3.46278,
6.10393,
4.4777
],
[
8.6865,
3.06462,
4.49122
],
[
8.6857,
9.12211,
4.49102
],
[
5.21673,
12.05932,
6.69774
],
[
5.25223,
6.10232,
6.7167
],
[
0.01132,
3.0657,
6.75023
],
[
0.00917,
9.1064,
6.66325
],
[
0.82815,
1.49196,
4.46921
],
[
0.83899,
7.54375,
4.46552
],
[
6.0404,
4.52058,
4.48588
],
[
5.97092,
10.5878,
4.52528
],
[
7.87299,
1.49343,
6.77326
],
[
7.9318,
7.53157,
6.79801
],
[
2.61293,
4.5707,
6.77307
],
[
2.82349,
10.64312,
6.5984
],
[
6.12413,
1.53954,
4.48371
],
[
6.13265,
7.57696,
4.51999
],
[
0.88353,
4.53197,
4.45233
],
[
0.92478,
10.56852,
4.49698
],
[
2.60372,
1.53602,
6.75744
],
[
2.63283,
7.61103,
6.63455
],
[
7.80522,
4.55231,
6.75492
],
[
7.84653,
10.58667,
6.77496
],
[
8.72871,
3.07339,
11.21739
],
[
0.05078,
9.10919,
0.01823
],
[
5.24562,
0.04061,
0.04602
],
[
5.06796,
6.15482,
0.01799
],
[
8.70955,
1.83776,
1.86026
],
[
8.81094,
7.85099,
1.88594
],
[
3.42845,
4.79917,
1.88215
],
[
3.52132,
10.83781,
1.86255
],
[
0.00759,
1.79064,
9.36242
],
[
0.10617,
7.70571,
9.404
],
[
4.93075,
4.90177,
9.36686
],
[
5.27508,
10.91068,
9.41893
],
[
1.91736,
2.18106,
1.86064
],
[
1.99578,
8.18807,
1.88985
],
[
7.02297,
5.25156,
1.85546
],
[
7.15962,
11.28496,
1.92076
],
[
6.76203,
2.22761,
9.36554
],
[
6.95078,
8.31684,
9.39493
],
[
1.31404,
5.1067,
9.4034
],
[
1.61032,
11.2462,
9.40245
],
[
4.99219,
2.13874,
1.8681
],
[
5.06872,
8.20908,
1.94195
],
[
-0.34735,
5.07598,
1.8538
],
[
-0.20625,
11.17262,
1.8747
],
[
3.72451,
2.0426,
9.3748
],
[
3.98179,
8.20516,
9.51907
],
[
8.7218,
5.15201,
9.37082
],
[
8.98076,
11.20039,
9.3917
],
[
1.76285,
0.03665,
0.22862
],
[
1.62379,
6.05496,
0.27645
],
[
6.93476,
3.10454,
0.19805
],
[
7.0298,
9.15411,
0.32539
],
[
6.86455,
6.1167,
11.0219
],
[
7.02847,
0.08002,
11.03457
],
[
1.78165,
3.05363,
11.01257
],
[
1.81913,
9.05849,
11.07895
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__03_37"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_1040774697944092373445152
|
1040774697944092373445152065035168170967211425120442964667568787806744461983451264852606930780445081174984241541065440287025142412560445514459247289968105
| 2025-04-16T20:26:29
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.936791
|
[
[
0.005144,
-0.01379,
-0.015607
],
[
-0.005237,
-0.01503,
-0.014407
],
[
0.00574,
0.002334,
-0.002229
],
[
-0.001253,
-0.005556,
0.015779
],
[
-0.006451,
-0.011101,
0.001062
],
[
-0.009839,
-0.010032,
-0.008987
],
[
0.009536,
0.000392,
0.009034
],
[
-0.008677,
0.005471,
0.012088
],
[
-0.012405,
0.013166,
0.005904
],
[
0.006154,
0.004253,
0.019157
],
[
-0.011038,
0.00379,
0.000843
],
[
-0.002776,
-0.006631,
0.014605
],
[
0.004609,
-0.001972,
-0.001612
],
[
0.0038,
-0.012034,
-0.01646
],
[
-0.000506,
0.002064,
-0.016333
],
[
-0.000409,
0.008664,
0.000774
],
[
-0.008808,
0.006636,
-0.003554
],
[
0.009427,
0.003061,
-0.001255
],
[
0.001934,
0.013675,
0.000245
],
[
-0.026914,
0.024193,
-0.0039
],
[
-0.020004,
-0.034855,
0.031679
],
[
0.006202,
-0.004344,
0.000961
],
[
0.028673,
-0.019992,
0.034834
],
[
-0.007518,
-0.006789,
-0.025915
],
[
-0.014108,
0.02175,
-0.014137
],
[
-0.000184,
0.016971,
0.021023
],
[
0.018308,
0.00637,
-0.025463
],
[
0.003716,
-0.036621,
0.011622
],
[
0.005082,
-0.013856,
0.037799
],
[
0.000241,
0.012828,
-0.030442
],
[
0.019656,
-0.00844,
0.007686
],
[
-0.001838,
-0.008516,
0.016837
],
[
0.002307,
0.01636,
0.009144
],
[
0.000805,
0.022374,
-0.012786
],
[
-0.001249,
-0.010471,
-0.056088
],
[
-0.008038,
0.01115,
-0.002235
],
[
0.005022,
-0.005949,
0.019896
],
[
0.000693,
0.01008,
-0.00241
],
[
0.00403,
-0.026421,
-0.016077
],
[
0.008836,
0.000776,
0.011994
],
[
0.015367,
0.003897,
0.001293
],
[
0.00799,
-0.000734,
-0.017082
],
[
0.012055,
0.006636,
-0.033431
],
[
-0.005302,
0.002111,
-0.001699
],
[
-0.001999,
0.002794,
-0.005097
],
[
-0.025861,
0.016506,
0.00512
],
[
0.028774,
-0.005818,
-0.023735
],
[
-0.010179,
-0.00039,
-0.005837
],
[
-0.011237,
-0.01579,
-0.001123
],
[
-0.02585,
-0.009479,
-0.023521
],
[
0.007414,
-0.014299,
0.002482
],
[
-0.020003,
0.018143,
-0.016594
],
[
0.030212,
0.047601,
0.070407
],
[
0.014336,
0.010345,
0.00006
],
[
0.024272,
-0.016042,
-0.013138
],
[
0.003244,
-0.009601,
0.014021
],
[
0.018144,
-0.044131,
0.005749
],
[
0.005206,
-0.01931,
-0.032072
],
[
-0.01866,
-0.009664,
0.012724
],
[
-0.034269,
0.050348,
-0.024058
],
[
-0.003807,
0.015565,
0.007747
],
[
-0.006055,
0.02039,
0.010071
],
[
0.0194,
0.016337,
0.033748
],
[
-0.027772,
-0.044941,
-0.032308
],
[
0.018261,
-0.006795,
0.004092
],
[
-0.000527,
0.019219,
0.004248
],
[
-0.00684,
0.016486,
-0.016979
],
[
-0.017397,
0.008039,
-0.016012
],
[
-0.008046,
-0.001353,
0.02411
],
[
-0.011428,
0.000359,
-0.012342
],
[
0.015038,
-0.005937,
0.001387
],
[
-0.005841,
-0.002652,
-0.000817
],
[
0.016028,
-0.004233,
-0.0074
],
[
0.004973,
0.010157,
0.004713
],
[
-0.028228,
-0.001237,
-0.002653
],
[
-0.00709,
0.022754,
-0.015299
],
[
0.009743,
0.005265,
0.013223
],
[
0.003896,
0.024028,
0.00061
],
[
0.00064,
-0.00293,
0.016871
],
[
-0.010691,
0.012414,
0.012524
],
[
-0.004552,
0.013263,
-0.030056
],
[
-0.006158,
0.006542,
-0.005086
],
[
0.011919,
0.003987,
0.006311
],
[
0.001805,
-0.009831,
-0.016389
],
[
0.024339,
-0.014082,
0.008639
],
[
-0.001492,
-0.021192,
0.013772
],
[
-0.009291,
-0.00425,
0.003042
],
[
-0.018812,
0.010659,
0.003421
],
[
-0.009491,
-0.00317,
0.011107
],
[
-0.01706,
0.005697,
0.001703
],
[
-0.026893,
0.00217,
-0.00003
],
[
0.004974,
-0.026448,
-0.026375
],
[
0.02039,
-0.000176,
0.053848
],
[
-0.015079,
0.009182,
-0.018825
],
[
-0.014981,
0.015674,
-0.010202
],
[
0.006559,
0.004742,
0.020547
],
[
0.00448,
-0.020152,
0.028255
],
[
-0.011578,
0.014593,
0.011523
],
[
-0.008957,
-0.004355,
0.015766
],
[
-0.006855,
-0.00737,
-0.017331
],
[
0.005487,
0.015552,
-0.006351
],
[
-0.008605,
0.001498,
-0.012777
],
[
0.012078,
-0.016312,
-0.011798
],
[
-0.011659,
-0.00053,
0.011679
],
[
0.012569,
-0.008176,
0.001026
],
[
0.003508,
-0.003673,
0.009208
],
[
0.000848,
-0.000584,
0.006106
],
[
-0.007633,
-0.024055,
-0.021425
],
[
0.001166,
-0.006499,
0.064354
],
[
0.022653,
0.020373,
-0.015234
],
[
0.015107,
0.005236,
-0.005175
],
[
0.01326,
-0.016744,
-0.000127
],
[
0.004864,
0.002663,
0.002734
],
[
0.010598,
-0.004281,
-0.015091
],
[
-0.006556,
-0.018458,
-0.006958
],
[
0.001309,
0.015323,
-0.00106
],
[
0.010374,
0.002274,
-0.00344
],
[
0.014912,
0.011096,
-0.006749
],
[
0.011885,
-0.018203,
0.000366
]
] |
[] | null | null | null | null | null | null | 0.090198
| 0.023776
| null |
CO_9558457313823760377246202
|
9558457313823760377246202793271371819609450590069418946691998256834157844074921356279282696284191762887694666809056981252157838654688776067941658956460059
|
6632496162922103802205749527359945546229063876253728446476818495463140734392947511451454011624540164762945913081136099659236160564252113211345911718408937
|
[
[
10.440103205,
0.003478327,
0.010296008
],
[
-0.017556315,
12.088418497,
0.001784396
],
[
-1.705125161,
-0.001968261,
11.238696677
]
] |
[
[
3.49067,
-0.10472,
8.4145
],
[
3.44569,
6.14269,
8.41646
],
[
8.74197,
3.03035,
8.44055
],
[
8.84933,
9.09483,
8.43803
],
[
5.2053,
6.04178,
2.80927
],
[
5.20024,
0.02346,
2.80043
],
[
-0.0106,
3.02646,
2.81567
],
[
0.00052,
9.06603,
2.86101
],
[
6.95834,
3.03047,
2.75946
],
[
6.94212,
9.0585,
2.76085
],
[
1.7402,
-0.00566,
2.73995
],
[
1.73444,
6.05167,
2.7494
],
[
1.78519,
3.00377,
8.48926
],
[
6.99492,
-0.00103,
8.50813
],
[
6.98197,
6.07392,
8.50553
],
[
8.70925,
0.0089,
2.54353
],
[
8.70067,
6.05563,
2.53445
],
[
3.47967,
3.01788,
2.55164
],
[
3.46688,
9.07531,
2.55216
],
[
0.05072,
-0.03315,
8.7015
],
[
0.04538,
6.07854,
8.69715
],
[
5.22379,
3.03046,
8.71065
],
[
5.2198,
9.07559,
8.70645
],
[
0.00031,
5.05314,
-0.00903
],
[
-0.01712,
11.08441,
0.01115
],
[
5.21829,
2.00108,
-0.00544
],
[
5.1788,
8.0867,
-0.0004
],
[
1.73767,
5.00424,
11.2373
],
[
1.7205,
11.01893,
11.2219
],
[
6.95612,
2.00553,
11.24127
],
[
6.96956,
8.06694,
11.2319
],
[
6.9644,
5.02965,
-0.00599
],
[
6.97878,
11.05143,
0.03127
],
[
1.77392,
1.97871,
0.00065
],
[
1.79431,
8.0415,
0.00356
],
[
1.73927,
3.00082,
5.51032
],
[
1.69863,
9.03714,
5.74352
],
[
6.93953,
6.00104,
5.51315
],
[
6.95382,
0.00723,
5.52673
],
[
6.98063,
3.00512,
5.74099
],
[
7.00175,
9.02008,
5.78231
],
[
1.76497,
6.01457,
5.71222
],
[
1.76036,
0.00045,
5.68827
],
[
-0.86208,
1.53468,
5.62682
],
[
-0.8711,
7.55386,
5.59477
],
[
4.35749,
4.56753,
5.63168
],
[
4.36434,
10.5847,
5.57678
],
[
-0.86037,
4.49886,
5.62461
],
[
-0.87919,
10.56047,
5.58613
],
[
4.35089,
1.46774,
5.61934
],
[
4.36283,
7.55884,
5.59354
],
[
3.51063,
3.01647,
4.46506
],
[
3.50465,
9.1094,
4.46604
],
[
8.71234,
6.02672,
4.45317
],
[
8.68696,
12.07891,
4.45977
],
[
5.21735,
3.00288,
6.79255
],
[
5.22445,
9.05271,
6.79303
],
[
-0.00028,
6.02867,
6.77965
],
[
0.00583,
12.06801,
6.78217
],
[
3.47816,
0.06889,
4.43854
],
[
3.48328,
6.0592,
4.4616
],
[
8.69842,
3.0421,
4.49538
],
[
8.64016,
9.10062,
4.47455
],
[
5.22968,
-0.01808,
6.72004
],
[
5.24533,
6.06826,
6.74498
],
[
0.02699,
3.03819,
6.75619
],
[
-0.03161,
9.08818,
6.68685
],
[
0.83885,
1.47265,
4.47605
],
[
0.84122,
7.54186,
4.50475
],
[
6.06731,
4.49661,
4.47643
],
[
5.93446,
10.56213,
4.51944
],
[
7.87833,
1.47224,
6.7761
],
[
7.88911,
7.5259,
6.77732
],
[
2.65243,
4.49815,
6.76048
],
[
2.80508,
10.59378,
6.60191
],
[
6.12524,
1.50624,
4.48246
],
[
6.11245,
7.5472,
4.49127
],
[
0.89788,
4.52138,
4.47502
],
[
0.88433,
10.56343,
4.51197
],
[
2.60622,
1.49163,
6.76004
],
[
2.65482,
7.51587,
6.67719
],
[
7.81944,
4.52657,
6.77313
],
[
7.80994,
10.57756,
6.75484
],
[
-0.00729,
3.05767,
-0.00546
],
[
-0.01231,
9.11668,
0.00697
],
[
5.23782,
0.02958,
0.03583
],
[
5.19584,
6.06936,
0.02528
],
[
8.73372,
1.79113,
1.87101
],
[
8.74379,
7.83525,
1.86672
],
[
3.50883,
4.78963,
1.86629
],
[
3.49983,
10.85189,
1.86939
],
[
-0.00844,
1.76778,
9.37746
],
[
-0.06003,
7.78579,
9.43581
],
[
5.16844,
4.8214,
9.36774
],
[
5.21963,
10.84916,
9.40085
],
[
1.92033,
2.16782,
1.86826
],
[
1.90678,
8.21222,
1.88986
],
[
7.14326,
5.19358,
1.86423
],
[
7.12642,
11.23477,
1.90436
],
[
6.79971,
2.17955,
9.37425
],
[
6.8299,
8.26174,
9.37101
],
[
1.57504,
5.16821,
9.37274
],
[
1.57567,
11.29033,
9.41513
],
[
5.00261,
2.11553,
1.86242
],
[
4.98749,
8.13933,
1.88627
],
[
-0.22662,
5.12004,
1.85828
],
[
-0.2383,
11.15355,
1.87902
],
[
3.73874,
2.04266,
9.37005
],
[
3.8,
8.11756,
9.43755
],
[
8.95582,
5.12865,
9.38107
],
[
8.92528,
11.18996,
9.39484
],
[
1.72722,
0.0263,
0.24788
],
[
1.74195,
6.06067,
0.25416
],
[
6.95462,
3.05775,
0.22028
],
[
6.96194,
9.108,
0.2687
],
[
6.97938,
6.08025,
10.99995
],
[
6.98804,
0.0366,
11.03678
],
[
1.77184,
3.03432,
11.0035
],
[
1.76305,
9.0859,
11.09623
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__file2_21"
] | null |
data/MD/3016/MD_5125205270919755742423016.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "accuarte", "IBRION": "2", "NSW": "41", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LORBIT": "11", "#NEDOS": "602", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 6 0", "#LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "5125205270919755742423016841576408864889331221185388880337291879636261274487333688260031072892884316526167704362023667592618457752277533488201059105727751", "id": "MD_5125205270919755742423016"}
|
PO_1100787079884993306308789
|
11007870798849933063087893817506736459511013930095977278528656209182176604331652212586322902646668900717973515809009820007022463356268730895306937885834853
| 2025-04-16T21:28:46
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.9633
|
[
[
-0.017828,
-0.007048,
-0.030059
],
[
-0.003384,
-0.00043,
-0.02297
],
[
-0.006919,
-0.005261,
-0.023282
],
[
0.00132,
0.008443,
0.005045
],
[
-0.011488,
-0.014079,
0.029428
],
[
0.004781,
0.001553,
0.020717
],
[
-0.012737,
0.007475,
0.012197
],
[
-0.004712,
-0.009417,
0.027953
],
[
-0.011729,
0.003309,
0.030237
],
[
-0.003848,
-0.006715,
0.019936
],
[
-0.028393,
0.00416,
0.015684
],
[
0.041886,
0.041563,
-0.01985
],
[
0.020334,
-0.040121,
-0.042019
],
[
0.015982,
-0.003518,
-0.030479
],
[
-0.050682,
0.015333,
-0.005993
],
[
0.016867,
-0.014443,
0.04844
],
[
0.021854,
-0.000857,
0.019232
],
[
-0.001133,
-0.030581,
0.018216
],
[
-0.029869,
0.020352,
0.008298
],
[
0.010478,
0.00204,
-0.035425
],
[
0.014153,
-0.011163,
-0.01501
],
[
-0.006139,
0.047659,
-0.01013
],
[
-0.071961,
-0.038116,
-0.015454
],
[
-0.032583,
0.007604,
-0.022004
],
[
0.017563,
0.010781,
-0.005847
],
[
0.006805,
0.004104,
-0.012765
],
[
-0.00601,
-0.025115,
0.029775
],
[
-0.02351,
0.024262,
0.02987
],
[
-0.006877,
-0.024618,
-0.004369
],
[
-0.020629,
0.005024,
-0.007774
],
[
-0.031115,
-0.014576,
-0.008077
],
[
-0.015398,
0.008926,
0.014431
],
[
0.011067,
-0.01806,
-0.020071
],
[
0.036638,
0.022057,
-0.016444
],
[
0.013112,
-0.002904,
-0.004517
],
[
-0.018768,
-0.018519,
-0.005432
],
[
-0.011231,
0.008968,
-0.039619
],
[
0.034336,
0.003312,
-0.039496
],
[
-0.016239,
0.005237,
-0.018944
],
[
0.004461,
-0.015028,
0.041147
],
[
0.007056,
0.006935,
0.036555
],
[
0.009384,
0.031929,
0.049486
],
[
-0.000441,
0.012814,
0.039957
],
[
0.022236,
-0.033385,
0.000274
],
[
-0.004194,
-0.011848,
0.007462
],
[
0.000409,
-0.016806,
0.013783
],
[
-0.010465,
-0.014625,
0.016384
],
[
0.017058,
0.017655,
0.024437
],
[
0.013424,
0.018133,
0.012788
],
[
0.004438,
0.002242,
0.024129
],
[
0.018013,
0.030188,
0.001205
],
[
0.000979,
-0.009206,
-0.009974
],
[
0.006558,
0.016224,
-0.031571
],
[
0.004266,
0.009122,
-0.00857
],
[
-0.017595,
-0.017533,
0.027024
],
[
-0.002718,
0.011602,
0.009299
],
[
-0.002991,
-0.001766,
0.00906
],
[
0.012727,
0.001922,
-0.014032
],
[
-0.000394,
-0.002888,
-0.041354
],
[
0.003348,
0.001477,
-0.030046
],
[
0.012908,
-0.011138,
-0.062985
],
[
0.014476,
-0.008959,
-0.035118
],
[
-0.013112,
-0.000705,
-0.020253
],
[
0.012716,
-0.001716,
0.019765
],
[
0.023075,
-0.009757,
0.006466
],
[
0.015444,
0.002261,
-0.007259
],
[
0.009905,
0.011913,
0.002474
],
[
0.003819,
0.010362,
0.028497
],
[
-0.042617,
-0.015868,
-0.025095
],
[
-0.000059,
-0.005795,
-0.004917
],
[
-0.012452,
0.000181,
0.028266
],
[
0.018297,
0.001175,
-0.012714
],
[
0.022666,
0.00378,
-0.009945
],
[
-0.018428,
-0.028993,
-0.016767
],
[
0.012392,
0.036391,
-0.010675
],
[
-0.015094,
-0.002585,
0.010895
],
[
-0.026606,
0.004378,
-0.006098
],
[
0.004617,
-0.023107,
0.024881
],
[
-0.028774,
0.013061,
0.028374
],
[
0.006075,
0.010801,
-0.048198
],
[
0.026465,
0.013937,
-0.037545
],
[
0.023441,
0.0003,
0.005202
],
[
0.012063,
-0.00766,
-0.000224
],
[
0.000867,
-0.000805,
-0.026786
],
[
0.001297,
-0.003823,
0.010842
],
[
-0.003699,
-0.006199,
-0.010388
],
[
-0.008681,
-0.009275,
0.077853
],
[
-0.00011,
0.02645,
-0.008329
],
[
-0.010518,
-0.002718,
0.005003
],
[
-0.02437,
0.01598,
-0.009553
],
[
-0.026014,
0.000411,
0.003343
],
[
0.039308,
0.012391,
-0.013994
],
[
0.005745,
0.025111,
0.01991
],
[
-0.005849,
-0.042161,
-0.040895
],
[
0.026061,
0.010953,
0.040145
],
[
0.001116,
-0.022831,
-0.004698
],
[
0.021711,
-0.004949,
0.002468
],
[
-0.009561,
-0.026633,
0.026423
],
[
0.016686,
-0.010197,
-0.00999
],
[
0.014153,
-0.016821,
0.015845
],
[
0.014531,
-0.024482,
0.019431
],
[
-0.021637,
-0.003259,
-0.011614
],
[
0.002994,
-0.037195,
0.007709
],
[
-0.013399,
-0.010784,
0.010305
],
[
0.020736,
-0.012028,
0.006976
],
[
-0.019628,
-0.00528,
0.012143
],
[
0.018671,
0.011806,
-0.01055
],
[
-0.00825,
-0.011712,
0.011859
],
[
0.041203,
0.012761,
-0.054238
],
[
-0.025783,
0.019075,
0.002839
],
[
-0.001572,
0.014708,
0.017863
],
[
-0.001407,
0.013396,
-0.02687
],
[
-0.00658,
0.00931,
-0.01244
],
[
-0.003463,
0.002786,
0.001482
],
[
-0.006575,
0.029318,
-0.010092
],
[
-0.007082,
0.019612,
0.012858
],
[
0.006897,
0.010987,
0.009213
],
[
0.012889,
0.013727,
0.018416
],
[
-0.011457,
0.006333,
0.009616
]
] |
[] | null | null | null | null | null | null | 0.082886
| 0.031337
| null |
CO_1008902745197336952342329
|
10089027451973369523423297544943380863280108760980800366888343699938976215732859481774975808817371141068991581307209692804301002456898021183948884179320110
|
4262868761047649349699211315732046821758458933608230739024220376088913157358201841382647709326916209019477110900445843596171400897851931864429252037673902
|
[
[
10.450130674,
0.015101523,
0.007228033
],
[
-0.004118184,
12.070262472,
0.008548225
],
[
-1.710030285,
0.002403489,
11.250477711
]
] |
[
[
3.5208,
-0.0007,
8.43655
],
[
8.75287,
3.05438,
8.45212
],
[
8.75026,
9.0703,
8.4468
],
[
5.20674,
6.04783,
2.82887
],
[
5.21895,
0.00939,
2.82379
],
[
-0.01377,
3.02346,
2.81503
],
[
-0.01693,
9.04771,
2.82388
],
[
6.95848,
3.03411,
2.75952
],
[
6.95816,
9.06089,
2.75957
],
[
1.7553,
0.0094,
2.74989
],
[
1.74437,
6.04063,
2.78491
],
[
1.84008,
3.11409,
8.49062
],
[
1.80811,
8.971,
8.50812
],
[
6.9946,
0.01937,
8.50495
],
[
6.88304,
6.06396,
8.49477
],
[
8.71253,
0.01904,
2.54373
],
[
8.71106,
6.04536,
2.54163
],
[
3.48873,
3.03087,
2.5392
],
[
3.48853,
9.05789,
2.55698
],
[
0.04071,
0.00987,
8.71217
],
[
0.03593,
6.04155,
8.73314
],
[
5.23041,
3.05964,
8.72769
],
[
5.22828,
9.0382,
8.73064
],
[
-0.00316,
5.06096,
-0.00604
],
[
0.00364,
11.07316,
0.01235
],
[
5.22748,
2.02116,
0.00592
],
[
5.2134,
8.03839,
-0.00612
],
[
1.78073,
5.02412,
11.23557
],
[
1.74374,
11.03804,
11.24814
],
[
6.96671,
2.01228,
11.24692
],
[
6.96572,
8.04459,
11.25643
],
[
6.96569,
5.02699,
0.00048
],
[
6.99879,
11.04416,
0.0154
],
[
1.77929,
1.99977,
-0.00295
],
[
1.77267,
8.0204,
0.02072
],
[
1.73361,
2.98781,
5.48907
],
[
1.73764,
9.05636,
5.51477
],
[
6.97629,
6.01751,
5.49398
],
[
6.94746,
12.05595,
5.52441
],
[
7.00144,
3.01868,
5.74467
],
[
6.99241,
9.02766,
5.74076
],
[
1.80882,
5.9915,
5.80814
],
[
1.77832,
12.06565,
5.76209
],
[
-0.87158,
1.53295,
5.63211
],
[
-0.8334,
7.56819,
5.63467
],
[
4.37162,
4.57322,
5.69273
],
[
4.35897,
10.57818,
5.62869
],
[
-0.84543,
4.50241,
5.63047
],
[
-0.89622,
10.53167,
5.65203
],
[
4.37573,
1.4989,
5.6212
],
[
4.37171,
7.48806,
5.68965
],
[
3.51538,
3.00916,
4.4499
],
[
3.48446,
9.06728,
4.4632
],
[
8.73717,
6.04243,
4.46121
],
[
8.74322,
12.06455,
4.46997
],
[
5.23148,
3.00675,
6.80498
],
[
5.23009,
9.04729,
6.80818
],
[
0.01841,
6.03146,
6.81107
],
[
0.00494,
12.05058,
6.80197
],
[
3.48028,
0.03184,
4.49843
],
[
3.47172,
6.07743,
4.51901
],
[
8.7025,
3.05653,
4.49972
],
[
8.69842,
9.09713,
4.50264
],
[
5.2574,
0.03,
6.7563
],
[
5.32598,
6.06146,
6.68185
],
[
0.02896,
3.03793,
6.7546
],
[
0.04149,
9.08099,
6.75234
],
[
0.84322,
1.45903,
4.48235
],
[
0.81906,
7.55129,
4.49554
],
[
6.0588,
4.4994,
4.48716
],
[
6.06153,
10.53774,
4.49008
],
[
7.89683,
1.49166,
6.77863
],
[
7.91069,
7.5381,
6.76164
],
[
2.63399,
4.43908,
6.67671
],
[
2.66581,
10.52493,
6.76364
],
[
6.13747,
1.50891,
4.48069
],
[
6.1218,
7.55899,
4.4819
],
[
0.89576,
4.53163,
4.47878
],
[
0.96053,
10.46206,
4.52391
],
[
2.6104,
1.4976,
6.77718
],
[
2.52216,
7.71821,
6.58691
],
[
7.83854,
4.53163,
6.77097
],
[
7.83017,
10.56671,
6.78717
],
[
0.00031,
3.0501,
-0.01169
],
[
-0.00364,
9.09307,
0.01532
],
[
5.21934,
0.03119,
0.0001
],
[
5.21861,
6.0691,
0.10299
],
[
8.74795,
1.7964,
1.86892
],
[
8.74662,
7.82804,
1.87626
],
[
3.51416,
4.80596,
1.87731
],
[
3.52084,
10.83766,
1.87023
],
[
0.0238,
1.79616,
9.38014
],
[
-0.02024,
7.82311,
9.40186
],
[
5.22612,
4.7896,
9.44077
],
[
5.21988,
10.83544,
9.3976
],
[
1.92329,
2.17429,
1.87192
],
[
1.92237,
8.20719,
1.88762
],
[
7.14962,
5.19731,
1.88643
],
[
7.14504,
11.23486,
1.88414
],
[
6.80638,
2.18742,
9.38261
],
[
6.82256,
8.23584,
9.39113
],
[
1.54768,
5.18967,
9.42691
],
[
1.58617,
11.19183,
9.37968
],
[
5.00451,
2.09809,
1.87131
],
[
4.99786,
8.14873,
1.87699
],
[
-0.21435,
5.1164,
1.86486
],
[
-0.21387,
11.1537,
1.88876
],
[
3.74202,
2.08465,
9.39257
],
[
3.73511,
8.16159,
9.43107
],
[
8.92466,
5.16376,
9.38798
],
[
8.96156,
11.17405,
9.40246
],
[
1.74796,
0.03108,
0.22765
],
[
1.72958,
6.07049,
0.24975
],
[
6.96098,
3.04378,
0.25058
],
[
6.97567,
9.08286,
0.25357
],
[
6.98372,
6.08428,
11.03806
],
[
6.99455,
0.04122,
11.02915
],
[
1.78252,
3.04996,
11.03026
],
[
1.76056,
9.072,
11.03729
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__file1_15"
] | null |
data/MD/7584/MD_7519239647852752204407584.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "2", "NSW": "100", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LORBIT": "11", "#NEDOS": "602", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 6 0", "#LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7519239647852752204407584844983913291330128349922361300210062915748359303050463894876537241136972052855744557493565452475523707850886131828309278613706294", "id": "MD_7519239647852752204407584"}
|
PO_5471629435850658449705915
|
5471629435850658449705915516177700152882926477061481793215026832600036379632483474126534942437595965406784415195194794366716081352181378390295456302063397
| 2025-04-16T18:56:45
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.168532
|
[
[
0.080643,
0.881312,
-0.084081
],
[
0.01427,
0.123593,
-0.022159
],
[
-0.033039,
0.023283,
0.009825
],
[
0.001551,
-0.004708,
0.00332
],
[
0.002304,
-0.012866,
-0.006044
],
[
-0.004687,
0.000243,
0.009413
],
[
-0.002911,
-0.012852,
0.006635
],
[
-0.006876,
-0.017876,
-0.028695
],
[
0.018068,
-0.0047,
0.004483
],
[
0.022369,
0.001063,
0.017608
],
[
-0.031922,
0.002442,
-0.004527
],
[
0.002366,
-0.008395,
0.022053
],
[
0.002652,
-0.011421,
-0.002899
],
[
-0.015573,
-0.006048,
-0.002852
],
[
-0.026893,
-0.005236,
0.00037
],
[
-0.109136,
0.009932,
-0.0413
],
[
0.048308,
-0.006666,
0.016918
],
[
0.024187,
-0.012778,
-0.008636
],
[
-0.030443,
-0.053161,
0.039832
],
[
0.001621,
-0.005818,
0.019375
],
[
0.00786,
-0.03006,
0.00404
],
[
0.014699,
-0.00239,
-0.018586
],
[
0.005524,
-0.019185,
-0.027933
],
[
0.029045,
0.036202,
-0.042681
],
[
-0.020073,
-0.028427,
0.015902
],
[
0.058266,
-0.0226,
0.003693
],
[
-0.077711,
0.006965,
-0.000869
],
[
-0.005248,
-0.022314,
0.001709
],
[
-0.004016,
-0.013059,
0.005078
],
[
-0.022022,
-0.006706,
-0.00075
],
[
-0.024233,
0.010287,
-0.009467
],
[
0.015664,
0.00467,
0.029333
],
[
0.008344,
-0.044507,
0.022473
],
[
-0.000256,
-0.000988,
-0.030205
],
[
0.007249,
0.018509,
-0.0011
],
[
0.031201,
-0.02152,
0.008371
],
[
-0.005161,
0.0193,
0.006226
],
[
-0.006195,
-0.004047,
-0.003697
],
[
-0.04871,
-0.026892,
-0.000509
],
[
-0.003826,
0.0017,
0.00632
],
[
-0.023788,
-0.026567,
-0.036046
],
[
-0.005848,
-0.018001,
0.042042
],
[
-0.029883,
-0.013126,
-0.020053
],
[
-0.000712,
-0.023644,
-0.060881
],
[
0.035373,
-0.00354,
-0.008383
],
[
0.032007,
-0.021526,
-0.008414
],
[
-0.021407,
-0.001907,
-0.001934
],
[
0.024273,
-0.016256,
0.009789
],
[
0.005424,
0.005815,
0.010275
],
[
0.065401,
-0.001709,
-0.058622
],
[
-0.004285,
-0.018076,
-0.030818
],
[
0.03593,
0.056775,
-0.004772
],
[
0.01083,
0.014323,
0.016301
],
[
-0.036607,
0.027983,
-0.041084
],
[
-0.035042,
-0.14776,
-0.031309
],
[
-0.003755,
-0.000667,
0.030976
],
[
-0.057178,
-0.025545,
-0.057383
],
[
-0.002355,
-0.010256,
-0.000105
],
[
-0.072092,
0.000251,
-0.029146
],
[
-0.007821,
0.042336,
-0.176547
],
[
0.039601,
-0.007985,
-0.092294
],
[
0.021728,
-0.022788,
-0.006324
],
[
-0.089549,
-0.080092,
0.029732
],
[
-0.022522,
0.048196,
0.03991
],
[
0.045083,
-0.014936,
0.014987
],
[
0.005724,
-0.010444,
0.007805
],
[
0.035243,
-0.068606,
0.084012
],
[
0.028292,
0.021458,
0.021639
],
[
0.006414,
-0.041971,
0.048195
],
[
0.010434,
0.018354,
0.064886
],
[
0.018163,
-0.053544,
0.080184
],
[
0.003447,
-0.017963,
-0.006427
],
[
0.010744,
-0.012648,
0.017452
],
[
-0.045979,
0.000041,
0.034209
],
[
0.00384,
0.006515,
0.025515
],
[
0.048362,
0.002191,
0.078292
],
[
0.037623,
-0.076028,
0.094246
],
[
0.025972,
0.070078,
0.053698
],
[
0.011172,
-0.007667,
-0.000501
],
[
0.051878,
0.000407,
-0.016814
],
[
0.034109,
0.013664,
0.012228
],
[
0.052625,
0.011321,
0.007022
],
[
0.058254,
-0.072984,
-0.03941
],
[
0.022577,
0.070733,
-0.017468
],
[
0.038308,
-0.055995,
-0.035682
],
[
0.055631,
0.051719,
-0.007511
],
[
0.015394,
-0.119834,
-0.021699
],
[
-0.18911,
-0.082608,
-0.012147
],
[
-0.046356,
0.030631,
0.026751
],
[
-0.034985,
0.033472,
0.000534
],
[
-0.023882,
-0.026422,
0.032924
],
[
0.008231,
0.000951,
0.026153
],
[
-0.031692,
-0.089667,
-0.02969
],
[
-0.046502,
0.076063,
-0.04292
],
[
-0.005876,
-0.006623,
0.003105
],
[
-0.010186,
0.006562,
0.004403
],
[
0.013967,
-0.025231,
-0.021952
],
[
-0.004378,
-0.012379,
0.019607
],
[
-0.01296,
0.000615,
-0.039327
],
[
0.013006,
-0.026566,
-0.017457
],
[
0.01494,
-0.001757,
0.010797
],
[
0.004711,
0.034291,
0.007777
],
[
-0.045255,
-0.006275,
0.019617
],
[
-0.035645,
-0.004824,
-0.022735
],
[
0.022675,
0.007623,
0.008387
],
[
-0.013054,
-0.014722,
-0.025239
],
[
0.019046,
-0.036859,
0.062774
],
[
-0.041525,
0.074368,
0.032551
],
[
-0.011653,
0.005969,
0.026679
],
[
0.034526,
0.044315,
-0.011917
],
[
0.073665,
-0.185301,
0.011574
]
] |
[] | null | null | null | null | null | null | 0.888979
| 0.060054
| null |
CO_1307367653657504667567012
|
13073676536575046675670129250848307551288786642856344530901585157809185082147832436800668833617755291294943452326880751116925210522371444069910880592420799
|
6218029839573935458215018726568612870267858302113894673597336617054625292492286500156955946941956095965497734101973141692752055483143679399373741698868459
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17091,
2.86615,
7.1187
],
[
2.27553,
6.58214,
7.00909
],
[
2.25242,
9.94833,
6.99648
],
[
6.96379,
2.2742,
3.65812
],
[
6.9754,
5.25637,
3.68476
],
[
6.98801,
8.27088,
3.66271
],
[
6.98795,
11.25361,
3.68602
],
[
6.84217,
0.79163,
8.97344
],
[
6.84255,
3.75322,
8.94442
],
[
6.90976,
6.76887,
8.96409
],
[
6.8732,
9.79512,
8.94624
],
[
2.31824,
2.26948,
1.59935
],
[
2.35609,
5.27582,
1.64351
],
[
2.3909,
8.27181,
1.63828
],
[
2.35739,
11.25617,
1.64217
],
[
5.15386,
0.7481,
6.5387
],
[
5.13698,
3.76946,
6.54717
],
[
5.2558,
6.7664,
6.48425
],
[
5.18545,
9.74941,
6.54764
],
[
3.99054,
2.24936,
4.08519
],
[
3.96763,
5.23712,
4.16406
],
[
3.98374,
8.30049,
4.16963
],
[
3.99009,
11.30054,
4.16043
],
[
0.60023,
0.71242,
9.45209
],
[
0.55135,
3.80393,
9.48124
],
[
0.68861,
6.80538,
9.49405
],
[
0.5685,
9.74377,
9.45886
],
[
8.60486,
2.27064,
1.15005
],
[
8.61986,
5.27376,
1.17621
],
[
8.64973,
8.27446,
1.1796
],
[
8.60784,
11.26999,
1.1476
],
[
0.76703,
0.74709,
4.18901
],
[
0.76759,
3.74389,
4.19878
],
[
0.76942,
6.77123,
4.19421
],
[
0.76467,
9.78231,
4.21848
],
[
8.46561,
2.24732,
6.3726
],
[
8.55819,
5.24079,
6.40262
],
[
8.5468,
8.26493,
6.4023
],
[
8.55819,
11.30986,
6.40413
],
[
5.40335,
0.71707,
1.15332
],
[
5.36822,
3.79579,
1.08428
],
[
5.4081,
6.77384,
1.14093
],
[
5.37151,
9.76287,
1.05684
],
[
3.877,
2.24221,
9.61134
],
[
3.87951,
5.25035,
9.53151
],
[
3.90367,
8.25272,
9.51
],
[
3.83928,
11.30131,
9.50169
],
[
2.61749,
0.75916,
3.52451
],
[
2.59421,
3.76088,
3.54167
],
[
2.69751,
6.76825,
3.52778
],
[
2.60788,
9.77067,
3.58915
],
[
6.41781,
2.25595,
6.94497
],
[
6.49625,
5.17066,
7.02028
],
[
6.53281,
8.33396,
7.04063
],
[
6.4587,
11.28205,
6.95472
],
[
7.3138,
0.76406,
1.81905
],
[
7.21938,
3.78129,
1.73278
],
[
7.32213,
6.77433,
1.76242
],
[
7.23698,
9.77244,
1.70456
],
[
1.91116,
2.29193,
9.27663
],
[
2.02451,
5.22976,
9.00425
],
[
2.07501,
8.22415,
8.90454
],
[
1.88801,
11.15147,
9.05682
],
[
3.5509,
0.73673,
0.28568
],
[
3.62823,
3.8604,
0.27628
],
[
3.58826,
6.76782,
0.1249
],
[
3.63951,
9.69407,
0.22361
],
[
5.6842,
2.33599,
10.43897
],
[
5.64729,
5.21608,
10.34876
],
[
5.66532,
8.31215,
10.33786
],
[
5.70529,
11.2059,
10.40208
],
[
8.2568,
0.80755,
4.98147
],
[
8.24922,
3.70235,
5.0263
],
[
8.18355,
6.74852,
5.02782
],
[
8.26002,
9.77342,
4.99815
],
[
1.10185,
2.22557,
5.29734
],
[
1.12073,
5.1309,
5.51136
],
[
1.13766,
8.34385,
5.53781
],
[
1.09909,
11.26936,
5.40356
],
[
4.50292,
0.79375,
8.32765
],
[
4.38602,
3.76782,
8.33248
],
[
4.39575,
6.73454,
8.39185
],
[
4.43716,
9.72485,
8.32581
],
[
4.82164,
2.37427,
2.28921
],
[
4.84124,
5.1869,
2.28539
],
[
4.8316,
8.36317,
2.26446
],
[
4.81979,
11.14938,
2.30737
],
[
9.03972,
0.90679,
7.58599
],
[
9.10357,
3.63697,
7.61181
],
[
9.09914,
6.72199,
7.6102
],
[
9.13703,
9.81797,
7.6531
],
[
0.23671,
2.27214,
3.03567
],
[
0.20394,
5.16943,
3.0241
],
[
0.22469,
8.38299,
3.01107
],
[
0.23729,
11.23444,
3.05563
],
[
0.75162,
0.74863,
0.79855
],
[
0.75815,
3.78636,
0.76126
],
[
0.80059,
6.7844,
0.81025
],
[
0.80966,
9.77127,
0.6973
],
[
8.37276,
2.27088,
9.87187
],
[
8.45049,
5.23768,
9.8278
],
[
8.48774,
8.33032,
9.81774
],
[
8.40041,
11.32264,
9.82068
],
[
5.42337,
0.75122,
4.58601
],
[
5.42544,
3.77737,
4.6402
],
[
5.39684,
6.77095,
4.52177
],
[
5.44078,
9.74895,
4.64572
],
[
4.03185,
2.23103,
6.08608
],
[
3.85854,
5.11604,
6.13345
],
[
3.86511,
8.3584,
6.15671
],
[
3.9939,
11.25077,
6.15664
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__01_15"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1045900723006512339545855
|
10459007230065123395458555129554110370379573754125212389570068378864138895173064998076206674214868067466432660941787879561340075250740149666835440102107304
| 2025-04-16T20:50:01
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.168984
|
[
[
0.075942,
0.865997,
-0.100306
],
[
0.017409,
0.12608,
-0.014729
],
[
-0.041952,
0.01733,
0.017686
],
[
0.004688,
-0.001939,
-0.003319
],
[
0.01106,
-0.011833,
-0.008658
],
[
0.007907,
-0.004897,
0.010322
],
[
-0.005891,
-0.016038,
-0.003885
],
[
-0.008312,
-0.017292,
-0.020018
],
[
0.019405,
-0.008126,
0.007633
],
[
0.021449,
-0.001331,
0.021444
],
[
-0.02044,
-0.000137,
0.007593
],
[
0.00563,
-0.006313,
0.028483
],
[
0.005608,
-0.016118,
-0.002371
],
[
-0.010362,
-0.006699,
-0.004734
],
[
-0.022306,
-0.004158,
-0.005777
],
[
-0.109788,
0.0003,
-0.044378
],
[
0.047392,
0.005785,
-0.003686
],
[
0.023763,
-0.008478,
-0.010866
],
[
-0.02948,
-0.056344,
0.032733
],
[
0.010613,
-0.002847,
0.010008
],
[
0.008711,
-0.027902,
-0.00232
],
[
0.017565,
-0.003588,
-0.019146
],
[
0.000063,
-0.023141,
-0.02991
],
[
0.028991,
0.032035,
-0.045561
],
[
-0.026328,
-0.032195,
0.005519
],
[
0.052126,
-0.021836,
0.003879
],
[
-0.076365,
-0.00019,
-0.001442
],
[
-0.000596,
-0.020154,
0.000076
],
[
0.001469,
-0.019828,
0.003253
],
[
-0.019779,
-0.006966,
0.004485
],
[
-0.01851,
0.012135,
-0.015806
],
[
0.003837,
-0.002698,
0.038072
],
[
-0.000608,
-0.029466,
0.027508
],
[
0.005886,
-0.004396,
-0.027794
],
[
0.010213,
0.007217,
0.001606
],
[
0.029505,
-0.009871,
0.009567
],
[
-0.007746,
0.029243,
0.004315
],
[
-0.001485,
-0.007445,
-0.004308
],
[
-0.056992,
-0.038831,
-0.000972
],
[
-0.004201,
0.006623,
0.000201
],
[
-0.020702,
-0.027723,
-0.042648
],
[
-0.001963,
-0.019883,
0.045302
],
[
-0.025373,
-0.007934,
-0.015598
],
[
-0.010487,
-0.027545,
-0.064296
],
[
0.032422,
0.003373,
-0.002812
],
[
0.03342,
-0.018299,
0.002079
],
[
-0.02123,
0.000951,
0.001949
],
[
0.017205,
-0.011345,
0.018433
],
[
0.001697,
-0.008949,
0.024955
],
[
0.069503,
-0.005575,
-0.056262
],
[
-0.006843,
-0.010881,
-0.017366
],
[
0.029597,
0.071892,
-0.012757
],
[
0.008244,
0.022168,
0.021577
],
[
-0.03425,
0.023998,
-0.026671
],
[
-0.025371,
-0.162491,
-0.031409
],
[
-0.004349,
-0.001569,
0.027911
],
[
-0.056583,
-0.01978,
-0.056372
],
[
0.001045,
-0.011042,
0.003013
],
[
-0.066095,
-0.002831,
-0.033862
],
[
-0.020469,
0.050301,
-0.197721
],
[
0.041332,
0.000957,
-0.082505
],
[
0.022473,
-0.020929,
0.009054
],
[
-0.095878,
-0.076878,
0.033833
],
[
-0.027735,
0.049113,
0.034016
],
[
0.041937,
-0.018677,
0.011345
],
[
0.014036,
-0.008995,
0.011697
],
[
0.041709,
-0.062371,
0.085152
],
[
0.018824,
0.029797,
0.01446
],
[
0.00874,
-0.040732,
0.047206
],
[
0.013808,
0.022187,
0.068314
],
[
0.022696,
-0.054248,
0.082715
],
[
0.000211,
-0.017359,
-0.01266
],
[
0.009654,
-0.015788,
0.020246
],
[
-0.045709,
-0.007013,
0.036484
],
[
0.010689,
0.005888,
0.021443
],
[
0.017093,
-0.009163,
0.089303
],
[
0.035857,
-0.086424,
0.100896
],
[
0.023813,
0.070595,
0.060085
],
[
0.001287,
-0.004306,
-0.001036
],
[
0.053554,
-0.001671,
-0.021503
],
[
0.033408,
0.01498,
-0.001056
],
[
0.047032,
0.011606,
0.011281
],
[
0.052166,
-0.070624,
-0.038319
],
[
0.015587,
0.0751,
-0.022431
],
[
0.028527,
-0.050217,
-0.037772
],
[
0.055871,
0.054964,
-0.009077
],
[
0.01268,
-0.11822,
-0.022122
],
[
-0.217403,
-0.079179,
-0.021429
],
[
-0.051846,
0.032762,
0.022477
],
[
-0.020587,
0.030298,
0.010546
],
[
-0.014109,
-0.017066,
0.036652
],
[
0.000885,
0.002356,
0.030349
],
[
-0.026379,
-0.102619,
-0.031318
],
[
-0.03513,
0.07751,
-0.041434
],
[
-0.001246,
-0.00518,
0.005948
],
[
-0.003107,
0.009869,
0.01686
],
[
0.028825,
-0.028969,
-0.029692
],
[
-0.001272,
-0.014774,
0.010406
],
[
-0.008553,
0.000511,
-0.04322
],
[
0.007947,
-0.025831,
-0.010384
],
[
0.020284,
-0.012072,
0.004251
],
[
0.008876,
0.026927,
-0.00091
],
[
-0.049611,
-0.010633,
0.01925
],
[
-0.038866,
-0.001665,
-0.029335
],
[
0.023029,
0.007497,
0.005388
],
[
-0.005468,
-0.011087,
-0.025547
],
[
0.023258,
-0.034879,
0.068632
],
[
-0.042408,
0.079609,
0.025834
],
[
-0.001676,
0.015677,
0.028791
],
[
0.040086,
0.047953,
-0.005068
],
[
0.063297,
-0.18711,
0.012066
]
] |
[] | null | null | null | null | null | null | 0.875088
| 0.060722
| null |
CO_1522448460712642002691284
|
1522448460712642002691284003560797813867993282128143482977904145818609938922851328349957398321583765277365222810262620590819236826966185787825835629298726
|
10988593923642432448650513841226156276506323806109177029806252285232832701347876399196564008591612694744734866532641762785764127711901814287225094304566738
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17359,
2.87491,
7.12596
],
[
2.27158,
6.58236,
7.00654
],
[
2.25315,
9.94815,
6.99591
],
[
6.96383,
2.27373,
3.66038
],
[
6.97233,
5.25649,
3.6863
],
[
6.97954,
8.27199,
3.66105
],
[
6.99134,
11.25479,
3.6901
],
[
6.84837,
0.79348,
8.97495
],
[
6.84686,
3.75515,
8.94726
],
[
6.90641,
6.77165,
8.9608
],
[
6.87134,
9.79685,
8.94254
],
[
2.31977,
2.26964,
1.59686
],
[
2.3523,
5.27752,
1.64486
],
[
2.38799,
8.27213,
1.63371
],
[
2.357,
11.2556,
1.64201
],
[
5.15656,
0.74758,
6.54105
],
[
5.13819,
3.76497,
6.55026
],
[
5.25033,
6.75869,
6.48441
],
[
5.18434,
9.74781,
6.54604
],
[
3.98881,
2.25189,
4.08873
],
[
3.9645,
5.23625,
4.16549
],
[
3.97588,
8.29834,
4.1687
],
[
3.9935,
11.30065,
4.16037
],
[
0.60691,
0.7142,
9.45303
],
[
0.55687,
3.81066,
9.48588
],
[
0.68503,
6.80894,
9.49239
],
[
0.56743,
9.74592,
9.45793
],
[
8.60653,
2.27271,
1.15113
],
[
8.61599,
5.27616,
1.17545
],
[
8.64493,
8.27492,
1.17815
],
[
8.60643,
11.2692,
1.1478
],
[
0.7733,
0.75027,
4.18898
],
[
0.76906,
3.74539,
4.19777
],
[
0.76172,
6.77557,
4.19085
],
[
0.76325,
9.78462,
4.21631
],
[
8.47141,
2.24661,
6.37184
],
[
8.55867,
5.23699,
6.40303
],
[
8.54259,
8.26621,
6.3988
],
[
8.56405,
11.31379,
6.4052
],
[
5.40589,
0.71295,
1.15806
],
[
5.36815,
3.79531,
1.08766
],
[
5.40437,
6.77287,
1.13888
],
[
5.37002,
9.76076,
1.05533
],
[
3.88405,
2.24206,
9.61655
],
[
3.87969,
5.24669,
9.53215
],
[
3.90229,
8.25084,
9.50659
],
[
3.84141,
11.3014,
9.50171
],
[
2.62121,
0.75819,
3.52297
],
[
2.59453,
3.76422,
3.53845
],
[
2.69291,
6.76971,
3.52611
],
[
2.60623,
9.77027,
3.58451
],
[
6.42235,
2.25158,
6.9466
],
[
6.4962,
5.16686,
7.019
],
[
6.52924,
8.33409,
7.03508
],
[
6.4602,
11.28371,
6.95374
],
[
7.31539,
0.7647,
1.82053
],
[
7.21918,
3.78036,
1.73396
],
[
7.31796,
6.77526,
1.76299
],
[
7.23443,
9.77419,
1.70568
],
[
1.9248,
2.27991,
9.28086
],
[
2.02175,
5.22272,
9.00012
],
[
2.07374,
8.22126,
8.90032
],
[
1.89139,
11.14751,
9.05702
],
[
3.55678,
0.73502,
0.28875
],
[
3.62876,
3.86108,
0.27883
],
[
3.58449,
6.76563,
0.12163
],
[
3.63847,
9.69254,
0.22133
],
[
5.68654,
2.33326,
10.44249
],
[
5.64514,
5.21505,
10.34977
],
[
5.6632,
8.31057,
10.33611
],
[
5.70641,
11.20367,
10.40198
],
[
8.26185,
0.80957,
4.98371
],
[
8.25083,
3.70014,
5.02315
],
[
8.17956,
6.75252,
5.0251
],
[
8.25903,
9.7755,
4.99781
],
[
1.11299,
2.23016,
5.29534
],
[
1.11863,
5.13558,
5.50821
],
[
1.1357,
8.34581,
5.53342
],
[
1.10258,
11.26936,
5.40287
],
[
4.50906,
0.79231,
8.33084
],
[
4.38959,
3.76475,
8.33734
],
[
4.39477,
6.73101,
8.38998
],
[
4.43793,
9.72309,
8.32449
],
[
4.82371,
2.37281,
2.29238
],
[
4.84223,
5.18588,
2.28727
],
[
4.82899,
8.36154,
2.26323
],
[
4.82086,
11.14825,
2.3076
],
[
9.05039,
0.90684,
7.58719
],
[
9.10298,
3.63132,
7.60865
],
[
9.09444,
6.72527,
7.60705
],
[
9.13558,
9.8166,
7.65149
],
[
0.24076,
2.27115,
3.03646
],
[
0.20071,
5.17386,
3.02569
],
[
0.2199,
8.38673,
3.00879
],
[
0.2373,
11.23739,
3.05566
],
[
0.75202,
0.74807,
0.79748
],
[
0.75593,
3.78738,
0.77066
],
[
0.79753,
6.78626,
0.81002
],
[
0.80765,
9.77214,
0.69686
],
[
8.37865,
2.27533,
9.87202
],
[
8.44465,
5.24731,
9.82889
],
[
8.48481,
8.33463,
9.81782
],
[
8.4028,
11.32537,
9.81979
],
[
5.42504,
0.75053,
4.58788
],
[
5.4249,
3.77503,
4.64297
],
[
5.39085,
6.76887,
4.5221
],
[
5.43708,
9.74874,
4.64371
],
[
4.03145,
2.22783,
6.09054
],
[
3.85402,
5.10835,
6.13555
],
[
3.8623,
8.35726,
6.155
],
[
3.99564,
11.25096,
6.15714
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__01_28"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_5543313907737720009420097
|
5543313907737720009420097579091566293190541192173547219967050114313519378293418529600280199825869124886656428218677373312930284543874277870792144355499367
| 2025-04-16T20:52:54
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.959073
|
[
[
0.000538,
0.011156,
-0.00722
],
[
0.004368,
0.002066,
0.007246
],
[
-0.003523,
0.00244,
-0.001846
],
[
-0.003895,
-0.01009,
-0.002262
],
[
0.004677,
0.003321,
0.014236
],
[
-0.003915,
-0.006128,
0.000521
],
[
-0.002454,
-0.000045,
0.009363
],
[
0.005265,
0.005563,
0.002268
],
[
-0.0094,
-0.01064,
-0.000147
],
[
0.007229,
0.006659,
0.006697
],
[
0.006968,
0.002154,
0.003659
],
[
-0.004168,
-0.005048,
0.013638
],
[
-0.008223,
0.0063,
-0.008821
],
[
0.002274,
0.002686,
-0.005537
],
[
0.002203,
-0.002724,
0.002907
],
[
-0.020601,
-0.006066,
0.015776
],
[
-0.010995,
0.002022,
0.037688
],
[
0.000033,
-0.012994,
0.008219
],
[
0.016788,
0.04462,
0.025574
],
[
-0.022076,
0.012853,
-0.02587
],
[
-0.018642,
0.027988,
0.003402
],
[
0.001759,
0.006636,
-0.022531
],
[
-0.011501,
-0.039039,
-0.005983
],
[
0.002468,
0.000368,
-0.052734
],
[
0.001238,
0.000321,
-0.033822
],
[
-0.010251,
0.003195,
0.011177
],
[
0.011648,
0.003224,
-0.066904
],
[
-0.001223,
0.005015,
-0.012299
],
[
-0.002337,
-0.006738,
0.054647
],
[
-0.003083,
-0.005184,
-0.012108
],
[
-0.000587,
0.001115,
-0.029956
],
[
-0.003905,
-0.006713,
-0.022021
],
[
-0.00409,
0.003713,
0.030424
],
[
-0.012415,
0.008173,
-0.012692
],
[
-0.003591,
-0.012832,
-0.112922
],
[
0.005596,
-0.000677,
-0.001688
],
[
0.013505,
0.003532,
-0.000181
],
[
0.006162,
-0.002365,
0.011614
],
[
0.00087,
-0.000122,
0.008152
],
[
-0.005649,
-0.003934,
-0.002098
],
[
-0.005493,
-0.008732,
0.001654
],
[
-0.003276,
0.001108,
0.009503
],
[
-0.001006,
-0.004976,
-0.002796
],
[
-0.003934,
-0.007641,
-0.000693
],
[
-0.003056,
-0.005613,
0.005121
],
[
-0.003934,
-0.008812,
0.005133
],
[
-0.008677,
-0.002012,
0.009032
],
[
0.001527,
0.010719,
0.006299
],
[
0.002847,
0.007216,
0.001622
],
[
0.006174,
0.002445,
0.000784
],
[
0.002175,
0.005511,
0.013583
],
[
0.004363,
-0.007823,
-0.007592
],
[
-0.008387,
-0.024387,
-0.005678
],
[
0.005996,
0.000518,
-0.001597
],
[
0.000574,
0.00174,
-0.003032
],
[
-0.003523,
0.005616,
-0.006514
],
[
-0.009171,
0.023847,
-0.005585
],
[
-0.009314,
-0.001964,
-0.005139
],
[
-0.002823,
-0.001916,
0.000035
],
[
0.009279,
-0.02138,
0.011624
],
[
-0.002976,
-0.006021,
-0.000963
],
[
0.002836,
0.000844,
-0.004446
],
[
0.003795,
0.001568,
-0.008368
],
[
0.009702,
0.013806,
0.01831
],
[
-0.003123,
0.006688,
0.000563
],
[
0.001157,
0.003789,
-0.002652
],
[
0.001274,
0.00257,
-0.002486
],
[
0.008399,
-0.003806,
-0.007387
],
[
0.008471,
0.000951,
-0.015641
],
[
0.001732,
-0.002728,
-0.004476
],
[
0.004202,
-0.001039,
0.002512
],
[
0.003916,
-0.002277,
-0.001081
],
[
-0.001624,
-0.001587,
0.001146
],
[
-0.002596,
-0.002542,
0.002462
],
[
0.002837,
0.008079,
0.005053
],
[
-0.00094,
0.003275,
-0.000771
],
[
0.007559,
0.002061,
-0.00317
],
[
-0.000733,
0.004985,
-0.006072
],
[
0.000616,
-0.001263,
-0.008221
],
[
-0.000444,
0.004495,
-0.000292
],
[
-0.004692,
-0.001488,
0.014758
],
[
-0.001988,
0.002178,
0.002491
],
[
0.005038,
0.004515,
-0.003986
],
[
-0.002029,
0.001174,
0.001916
],
[
0.001658,
-0.000588,
0.008514
],
[
0.001711,
-0.000227,
-0.017587
],
[
0.000073,
0.001954,
0.006083
],
[
0.005179,
-0.002902,
-0.000044
],
[
0.009192,
0.002333,
0.008518
],
[
0.004701,
0.015647,
0.000625
],
[
-0.003468,
-0.014364,
-0.023044
],
[
0.001231,
-0.007751,
0.003606
],
[
0.009765,
-0.00632,
0.038182
],
[
0.002448,
-0.008793,
0.021937
],
[
0.001615,
0.012604,
-0.001653
],
[
-0.005931,
0.000947,
-0.002416
],
[
-0.004121,
-0.012921,
0.016957
],
[
-0.004587,
-0.007011,
0.008056
],
[
0.006369,
-0.000931,
-0.013233
],
[
-0.001793,
-0.004423,
0.007676
],
[
-0.005974,
-0.00373,
0.013319
],
[
0.007925,
-0.006155,
0.013269
],
[
0.013407,
-0.004954,
-0.020152
],
[
-0.00931,
-0.002372,
-0.012828
],
[
0.013083,
-0.002339,
0.011154
],
[
0.00992,
-0.003434,
0.007508
],
[
0.008704,
-0.005697,
-0.001102
],
[
-0.007158,
0.006612,
0.002009
],
[
0.00494,
0.011634,
0.025255
],
[
0.002569,
-0.001664,
0.022453
],
[
-0.001897,
0.002901,
0.013478
],
[
-0.001387,
-0.002408,
-0.007181
],
[
0.000068,
0.00544,
0.005108
],
[
-0.002454,
-0.004595,
0.00905
],
[
0.008202,
0.001873,
-0.001801
],
[
-0.00206,
0.001355,
0.017351
],
[
0.000849,
-0.002509,
-0.00089
],
[
-0.003264,
0.003296,
0.006589
],
[
0.001995,
0.004022,
0.002704
]
] |
[] | null | null | null | null | null | null | 0.113705
| 0.015627
| null |
CO_2792428920607982118151875
|
2792428920607982118151875910430749071609463074979412271685779797439074659862636962299686505499873148209908374817807006105134060720200245473435046607898209
|
11542997588689911967717162875297181617580880835378546078782204713634544116401527754514740437362029098656104778088728525525500479157824495580472872768533928
|
[
[
10.442282524,
-0.009231963,
0.01296695
],
[
-0.032217547,
12.076504071,
-0.002957894
],
[
-1.70243633,
-0.004276679,
11.244255521
]
] |
[
[
3.48116,
-0.13314,
8.40219
],
[
3.43301,
6.13059,
8.41309
],
[
8.744,
3.01073,
8.44414
],
[
8.86436,
9.06561,
8.4559
],
[
5.19232,
6.02763,
2.81006
],
[
5.19018,
0.01388,
2.78889
],
[
-0.01875,
3.02595,
2.81991
],
[
-0.00183,
9.0606,
2.86745
],
[
6.95307,
3.0267,
2.76351
],
[
6.94421,
9.04445,
2.77591
],
[
1.72867,
0.0028,
2.72677
],
[
1.72214,
6.03728,
2.74802
],
[
1.79317,
2.98834,
8.48966
],
[
6.99944,
-0.02553,
8.5022
],
[
6.97181,
6.05887,
8.50577
],
[
8.70749,
0.01228,
2.53762
],
[
8.69198,
6.03645,
2.52852
],
[
3.47384,
3.00749,
2.55038
],
[
3.46261,
9.059,
2.57614
],
[
0.0584,
-0.04063,
8.70303
],
[
0.04027,
6.0598,
8.69938
],
[
5.21616,
3.013,
8.71841
],
[
5.2289,
9.05134,
8.74123
],
[
-0.0182,
5.04596,
-0.018
],
[
-0.03964,
11.08026,
0.00513
],
[
5.21516,
1.9858,
-0.00652
],
[
5.18276,
8.07133,
0.01821
],
[
1.7282,
4.98333,
11.24288
],
[
1.69513,
10.98682,
11.22947
],
[
6.95147,
1.99489,
11.23543
],
[
6.9871,
8.04829,
11.24765
],
[
6.94393,
5.01961,
-0.00809
],
[
6.95644,
11.03723,
0.03162
],
[
1.76735,
1.97892,
-0.00801
],
[
1.79611,
8.02133,
0.01508
],
[
1.72526,
3.00244,
5.51303
],
[
1.68949,
9.03225,
5.76123
],
[
6.94048,
5.98133,
5.51161
],
[
6.95898,
-0.00643,
5.50856
],
[
6.97031,
2.98813,
5.74841
],
[
7.0001,
8.99808,
5.80295
],
[
1.76049,
6.01279,
5.70602
],
[
1.76782,
0.00335,
5.6641
],
[
-0.86694,
1.53298,
5.62918
],
[
-0.87618,
7.54814,
5.59793
],
[
4.34944,
4.56045,
5.63656
],
[
4.36767,
10.5612,
5.57802
],
[
-0.87065,
4.49607,
5.62341
],
[
-0.88946,
10.55364,
5.59068
],
[
4.33063,
1.46473,
5.59274
],
[
4.37211,
7.54236,
5.60865
],
[
3.49569,
3.03228,
4.46322
],
[
3.53374,
9.13681,
4.49441
],
[
8.71029,
6.01342,
4.44938
],
[
8.67859,
12.05145,
4.45036
],
[
5.20829,
2.97279,
6.79809
],
[
5.24437,
8.98937,
6.83045
],
[
0.00101,
6.01848,
6.77895
],
[
-0.00947,
12.0576,
6.77755
],
[
3.44574,
0.11413,
4.39993
],
[
3.47956,
6.06653,
4.46478
],
[
8.68836,
3.03284,
4.50181
],
[
8.6439,
9.0791,
4.48966
],
[
5.20278,
-0.07199,
6.67896
],
[
5.24544,
6.04031,
6.75123
],
[
0.0201,
3.03849,
6.75952
],
[
-0.03657,
9.08409,
6.69631
],
[
0.81988,
1.48342,
4.46978
],
[
0.84248,
7.54003,
4.51502
],
[
6.05677,
4.48475,
4.47816
],
[
5.93748,
10.53953,
4.5106
],
[
7.86546,
1.45223,
6.77443
],
[
7.89774,
7.4989,
6.78706
],
[
2.64784,
4.495,
6.76136
],
[
2.78509,
10.5817,
6.59267
],
[
6.11854,
1.49857,
4.4779
],
[
6.1118,
7.53287,
4.50432
],
[
0.88921,
4.52663,
4.47465
],
[
0.87505,
10.55411,
4.5117
],
[
2.59929,
1.48717,
6.75386
],
[
2.65671,
7.51113,
6.6743
],
[
7.81354,
4.50875,
6.77417
],
[
7.8022,
10.55578,
6.76012
],
[
-0.00103,
3.05021,
-0.0312
],
[
0.00078,
9.10567,
0.0125
],
[
5.24566,
0.01509,
0.06145
],
[
5.18869,
6.05212,
0.03777
],
[
8.72646,
1.79225,
1.86248
],
[
8.74541,
7.81901,
1.87419
],
[
3.4942,
4.7778,
1.86641
],
[
3.46744,
10.82654,
1.87143
],
[
-0.0023,
1.75936,
9.37289
],
[
-0.04839,
7.76503,
9.44981
],
[
5.14931,
4.80827,
9.36781
],
[
5.19947,
10.83686,
9.40405
],
[
1.90935,
2.17451,
1.86046
],
[
1.9093,
8.1945,
1.90354
],
[
7.12862,
5.18571,
1.86251
],
[
7.11159,
11.21726,
1.90484
],
[
6.79626,
2.15778,
9.36786
],
[
6.84877,
8.24809,
9.38708
],
[
1.56752,
5.1508,
9.37684
],
[
1.56146,
11.25882,
9.42222
],
[
5.00084,
2.11285,
1.86176
],
[
4.98634,
8.13203,
1.9009
],
[
-0.24143,
5.10898,
1.84953
],
[
-0.26254,
11.14507,
1.87218
],
[
3.73853,
2.00681,
9.37195
],
[
3.80786,
8.08697,
9.46235
],
[
8.94623,
5.11371,
9.37855
],
[
8.91615,
11.16654,
9.39583
],
[
1.7388,
0.02277,
0.24679
],
[
1.73722,
6.04448,
0.25518
],
[
6.95937,
3.04608,
0.20617
],
[
6.96564,
9.08674,
0.26981
],
[
6.97915,
6.06124,
11.00434
],
[
7.00325,
0.02309,
11.04106
],
[
1.78582,
3.0209,
11.00321
],
[
1.77058,
9.05936,
11.1065
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__file2_35"
] | null |
data/MD/3016/MD_5125205270919755742423016.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "accuarte", "IBRION": "2", "NSW": "41", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LORBIT": "11", "#NEDOS": "602", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 6 0", "#LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "5125205270919755742423016841576408864889331221185388880337291879636261274487333688260031072892884316526167704362023667592618457752277533488201059105727751", "id": "MD_5125205270919755742423016"}
|
PO_1103497516883281585700417
|
11034975168832815857004178602122360951434696835610398203514566855996397090433313356238649146335886163951672039108631875290804797050247473318203796812082250
| 2025-04-16T16:42:03
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.789916
|
[
[
0.011929,
0.019587,
0.006846
],
[
-0.088193,
0.150359,
0.059223
],
[
-0.003684,
-0.001263,
0.000885
],
[
0.00943,
0.007248,
-0.018725
],
[
-0.02299,
0.018575,
0.008256
],
[
-0.004444,
0.0025,
-0.010201
],
[
-0.003537,
-0.007443,
-0.007333
],
[
0.031033,
-0.002409,
-0.001423
],
[
-0.008159,
0.012273,
-0.003024
],
[
0.016755,
0.012735,
0.006753
],
[
0.016953,
-0.005453,
-0.006789
],
[
-0.023185,
-0.012793,
0.001659
],
[
-0.003256,
0.005597,
-0.006285
],
[
0.007628,
-0.006371,
-0.001205
],
[
-0.030552,
0.009175,
0.01273
],
[
0.006757,
-0.001394,
0.000471
],
[
-0.023936,
0.007653,
-0.015151
],
[
-0.000607,
0.005673,
0.00258
],
[
0.015006,
-0.006485,
0.030912
],
[
0.017202,
-0.004033,
0.001435
],
[
-0.025059,
-0.007945,
-0.026245
],
[
-0.004295,
-0.003225,
-0.002583
],
[
0.022715,
0.011652,
0.000014
],
[
-0.02649,
-0.006102,
-0.009565
],
[
0.012643,
0.005786,
-0.002837
],
[
-0.006853,
-0.004886,
0.004219
],
[
0.0315,
-0.018376,
0.015624
],
[
-0.030456,
-0.00648,
-0.000109
],
[
0.019209,
-0.03274,
-0.018004
],
[
-0.009568,
-0.003326,
-0.006629
],
[
0.031512,
0.015764,
-0.000418
],
[
-0.023879,
-0.00399,
-0.000253
],
[
0.002437,
0.004837,
-0.00223
],
[
0.003848,
-0.007253,
-0.001675
],
[
0.002438,
-0.013043,
0.007368
],
[
-0.004445,
0.003594,
-0.009433
],
[
0.01329,
0.009209,
-0.00447
],
[
-0.000415,
-0.005729,
0.001185
],
[
0.001607,
0.000016,
-0.006031
],
[
-0.008376,
-0.006056,
-0.001555
],
[
0.003237,
-0.013387,
0.008194
],
[
0.003805,
0.012452,
0.009176
],
[
0.005847,
-0.000019,
-0.001859
],
[
-0.000055,
-0.0022,
-0.000221
],
[
0.008748,
-0.011472,
-0.013928
],
[
-0.00671,
0.002173,
0.001983
],
[
0.003231,
0.011757,
0.016865
],
[
-0.007565,
-0.007646,
-0.011731
],
[
0.015838,
-0.007055,
-0.008251
],
[
0.00317,
0.007525,
-0.002789
],
[
0.00444,
-0.000856,
0.025647
],
[
0.000672,
0.011085,
-0.004922
],
[
-0.026917,
0.004097,
0.032715
],
[
-0.01984,
-0.007362,
-0.017103
],
[
-0.002881,
-0.008378,
-0.004226
],
[
-0.001821,
0.009878,
0.004197
],
[
0.006486,
0.012339,
0.022897
],
[
-0.00782,
-0.009669,
-0.020598
],
[
0.004956,
-0.004551,
0.004008
],
[
0.008301,
-0.006964,
0.000522
],
[
-0.005842,
0.007792,
0.011524
],
[
-0.007749,
-0.003499,
-0.006484
],
[
0.021082,
-0.007406,
0.002835
],
[
0.01373,
0.013362,
0.005101
],
[
0.004464,
-0.001861,
0.006081
],
[
-0.002756,
-0.001602,
-0.001816
],
[
0.045395,
-0.011086,
-0.004848
],
[
0.001664,
0.000788,
-0.004768
],
[
-0.009599,
-0.021742,
-0.017782
],
[
-0.011046,
0.009139,
-0.001267
],
[
-0.0094,
0.005671,
-0.001294
],
[
0.002288,
-0.003654,
-0.002204
],
[
0.011871,
-0.005362,
0.000862
],
[
-0.008381,
0.001349,
-0.007632
],
[
0.018899,
0.020789,
0.020587
],
[
-0.002006,
0.007098,
-0.001641
],
[
0.004468,
0.020256,
0.012651
],
[
-0.00619,
-0.002813,
-0.004192
],
[
0.013525,
-0.000526,
0.006588
],
[
0.005308,
0.009019,
-0.004836
],
[
-0.01112,
0.004051,
0.03132
],
[
-0.003424,
-0.002315,
-0.005958
],
[
0.015253,
-0.005575,
-0.005342
],
[
0.000826,
0.001422,
-0.008997
],
[
0.019012,
0.003427,
0.024069
],
[
0.001286,
-0.002067,
-0.007913
],
[
-0.018393,
-0.005164,
0.00536
],
[
-0.007785,
0.002644,
-0.003697
],
[
0.028145,
0.00994,
0.004702
],
[
-0.019445,
0.003031,
-0.004584
],
[
0.011304,
-0.027056,
-0.013463
],
[
0.000613,
-0.004737,
-0.001787
],
[
-0.031078,
-0.015378,
0.00079
],
[
-0.029527,
-0.000917,
0.004974
],
[
-0.000794,
-0.005936,
0.001704
],
[
0.000783,
-0.005171,
0.002438
],
[
0.032217,
-0.012881,
0.003543
],
[
-0.035453,
0.01546,
-0.006312
],
[
0.002938,
0.014771,
0.000646
],
[
-0.003422,
-0.005913,
0.000989
],
[
0.025048,
0.019386,
0.0038
],
[
-0.02487,
0.00396,
0.001896
],
[
0.010346,
-0.030804,
-0.017786
],
[
-0.003836,
0.004689,
0.003978
],
[
0.014065,
0.020477,
-0.006716
],
[
-0.032069,
-0.013792,
-0.009549
],
[
0.012737,
0.000139,
0.000811
],
[
-0.003682,
0.015449,
-0.000025
],
[
0.047533,
-0.083603,
-0.000079
],
[
-0.031823,
0.004147,
-0.007898
],
[
0.010852,
0.000093,
0.005363
],
[
0.017206,
-0.00733,
-0.00417
],
[
-0.01877,
-0.018261,
0.011749
],
[
0.002822,
0.001559,
0.003209
],
[
0.010261,
-0.003362,
-0.006907
],
[
-0.019273,
0.004409,
0.001559
],
[
0.015292,
-0.002773,
0.000036
],
[
-0.000221,
-0.00266,
0.008508
],
[
0.020084,
-0.036257,
-0.056288
]
] |
[] | null | null | null | null | null | null | 0.184101
| 0.020933
| null |
CO_6704650638689700518339250
|
6704650638689700518339250383749525887938674714562574966652153161938117766380611143448900564391396614270654497587672369554081712456793443579042908088925096
|
4989171662058318844352688999367741936265104876091121346530867808560266296163069615213860387111071179200095154868498903511875145255026229380078345737972141
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.4913,
-0.05891,
8.41809
],
[
2.25503,
7.337,
8.66336
],
[
8.71873,
3.0173,
8.42825
],
[
8.90384,
9.0914,
8.44012
],
[
5.1896,
6.05504,
2.80627
],
[
5.1822,
0.03727,
2.80495
],
[
-0.01195,
3.02287,
2.8252
],
[
-0.00229,
9.06529,
2.83861
],
[
6.94402,
3.0454,
2.76111
],
[
6.9732,
9.10122,
2.81197
],
[
1.74686,
0.01094,
2.72137
],
[
1.7164,
6.06027,
2.71635
],
[
1.83971,
3.12918,
8.48136
],
[
7.00391,
0.01692,
8.49835
],
[
6.81247,
6.12258,
8.5024
],
[
8.70857,
0.04551,
2.54841
],
[
8.67702,
6.06362,
2.53462
],
[
3.47077,
3.03373,
2.55802
],
[
3.46726,
9.0893,
2.59548
],
[
0.07183,
0.00395,
8.71082
],
[
-0.17938,
5.94842,
8.69092
],
[
5.21035,
3.07569,
8.72962
],
[
5.34036,
9.12956,
8.70744
],
[
-0.07615,
5.01798,
0.01965
],
[
-0.01403,
11.13024,
0.00671
],
[
5.21259,
2.03659,
-0.0035
],
[
5.31446,
8.13558,
0.10319
],
[
1.69021,
5.02928,
11.2385
],
[
1.78158,
11.0041,
11.20648
],
[
6.94743,
2.0359,
11.24441
],
[
6.99987,
8.09681,
11.2636
],
[
6.91068,
5.06397,
-0.00222
],
[
6.98994,
11.09673,
0.04495
],
[
1.79133,
1.99919,
-0.01371
],
[
1.77927,
8.06386,
-0.00505
],
[
1.73024,
3.00167,
5.50415
],
[
1.71149,
9.10996,
5.58867
],
[
6.97434,
5.99896,
5.49484
],
[
6.94058,
12.09881,
5.51769
],
[
6.9762,
3.03333,
5.73804
],
[
7.02031,
9.00541,
5.80593
],
[
1.78786,
5.99249,
5.65111
],
[
1.77201,
0.04314,
5.70601
],
[
-0.87361,
1.54479,
5.62772
],
[
-0.82307,
7.56189,
5.58388
],
[
4.35201,
4.5894,
5.69273
],
[
4.36972,
10.60597,
5.60325
],
[
-0.85374,
4.50647,
5.6274
],
[
-0.90785,
10.57024,
5.6302
],
[
4.34503,
1.50202,
5.5962
],
[
4.41125,
7.52781,
5.62113
],
[
3.51306,
3.04816,
4.46498
],
[
3.47578,
9.18428,
4.51157
],
[
8.71976,
6.0455,
4.45421
],
[
8.71374,
12.07256,
4.46909
],
[
5.21497,
3.00805,
6.80544
],
[
5.24765,
9.02963,
6.80909
],
[
0.04031,
6.05542,
6.78798
],
[
0.01521,
12.06841,
6.7897
],
[
3.45202,
0.1249,
4.42039
],
[
3.48202,
6.09782,
4.45643
],
[
8.69624,
3.06116,
4.49988
],
[
8.66923,
9.12276,
4.49795
],
[
5.21129,
12.05022,
6.70153
],
[
5.28679,
6.08097,
6.67869
],
[
0.01546,
3.0586,
6.75915
],
[
0.07922,
9.09201,
6.64827
],
[
0.82344,
1.4704,
4.47175
],
[
0.80471,
7.5147,
4.43407
],
[
6.05838,
4.50403,
4.47931
],
[
5.94989,
10.57084,
4.53277
],
[
7.86822,
1.48003,
6.76805
],
[
7.93337,
7.53979,
6.78877
],
[
2.61388,
4.51198,
6.68709
],
[
2.82373,
10.64563,
6.62858
],
[
6.12294,
1.52338,
4.47356
],
[
6.12302,
7.57265,
4.49539
],
[
0.89658,
4.53058,
4.45275
],
[
0.9457,
10.49525,
4.53046
],
[
2.60023,
1.5359,
6.7657
],
[
2.57861,
7.70329,
6.50395
],
[
7.82242,
4.54679,
6.77187
],
[
7.83604,
10.56919,
6.79159
],
[
10.42739,
3.07446,
0.00745
],
[
0.0409,
9.0858,
0.00779
],
[
5.21723,
0.03099,
0.02775
],
[
5.14586,
6.12526,
0.10813
],
[
8.72928,
1.82413,
1.8727
],
[
8.75418,
7.85203,
1.89542
],
[
3.4874,
4.79656,
1.8698
],
[
3.51096,
10.83549,
1.85633
],
[
0.0273,
1.80822,
9.36275
],
[
0.01919,
7.69712,
9.36032
],
[
5.14865,
4.82305,
9.4203
],
[
5.23866,
10.89121,
9.4124
],
[
1.92182,
2.16943,
1.85585
],
[
1.96278,
8.24577,
1.89782
],
[
7.11946,
5.20467,
1.88086
],
[
7.12859,
11.27917,
1.92098
],
[
6.78121,
2.18089,
9.37745
],
[
6.91637,
8.30452,
9.39807
],
[
1.4633,
5.24798,
9.37349
],
[
1.59403,
11.23939,
9.39379
],
[
4.98569,
2.12437,
1.85904
],
[
5.01902,
8.2032,
1.95755
],
[
-0.25405,
5.10149,
1.88063
],
[
-0.22884,
11.16694,
1.8859
],
[
3.73178,
2.06236,
9.37601
],
[
4.01462,
8.15669,
9.5422
],
[
8.7747,
5.10116,
9.39654
],
[
8.95024,
11.20939,
9.39107
],
[
1.74054,
0.01556,
0.22001
],
[
1.68712,
6.05284,
0.25986
],
[
6.93935,
3.06419,
0.22954
],
[
7.01804,
9.1388,
0.33068
],
[
6.95541,
6.12208,
11.05322
],
[
7.00195,
0.04948,
11.04936
],
[
1.77719,
3.09452,
10.99075
],
[
1.8475,
9.01507,
11.03694
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__02_12"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_1050056638599922359820976
|
10500566385999223598209761033627421877932581043792579309362128188572921697448124286647907772642080381105378354999067111657510028965952720595760735860921653
| 2025-04-16T17:55:11
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.179304
|
[
[
0.069273,
-0.9436,
-0.043713
],
[
-0.040641,
-0.013557,
0.010907
],
[
0.019351,
-0.111451,
-0.011799
],
[
-0.010774,
0.005584,
-0.00499
],
[
0.002448,
0.013396,
0.022911
],
[
-0.018828,
0.007201,
0.004246
],
[
-0.002407,
0.029707,
0.018058
],
[
0.014546,
0.008804,
-0.005352
],
[
-0.018572,
0.001047,
-0.022044
],
[
-0.041775,
-0.013941,
-0.019911
],
[
0.03425,
-0.001999,
0.00791
],
[
0.004108,
0.005327,
-0.01021
],
[
-0.024142,
0.014962,
0.000642
],
[
0.011742,
0.00715,
-0.015624
],
[
-0.004503,
0.004879,
0.013795
],
[
0.02595,
0.03714,
0.019698
],
[
-0.140509,
-0.02931,
-0.026829
],
[
-0.035891,
0.043938,
0.032878
],
[
0.030928,
0.040239,
-0.014138
],
[
-0.005683,
0.003455,
0.004328
],
[
0.008728,
0.000925,
-0.017887
],
[
0.00123,
-0.01928,
0.003012
],
[
0.001081,
0.047834,
0.00611
],
[
-0.01511,
0.034295,
0.043525
],
[
0.05855,
-0.035929,
-0.032005
],
[
-0.103106,
-0.019006,
-0.01773
],
[
0.061977,
0.014882,
0.004074
],
[
-0.008115,
0.024223,
0.002428
],
[
-0.029695,
-0.000602,
-0.035007
],
[
-0.027041,
-0.001455,
-0.010279
],
[
-0.008606,
0.005282,
0.006755
],
[
0.023554,
0.04802,
0.02403
],
[
0.030659,
0.003282,
0.024517
],
[
0.004827,
-0.00461,
0.000442
],
[
0.001029,
0.008902,
-0.033144
],
[
0.080786,
0.005932,
0.005213
],
[
-0.040246,
-0.007768,
0.006903
],
[
0.003927,
0.019622,
-0.004417
],
[
0.000256,
-0.00702,
0.005643
],
[
-0.023989,
0.00631,
-0.038594
],
[
-0.012917,
0.013532,
0.031785
],
[
-0.031554,
0.01014,
-0.034876
],
[
-0.00136,
0.004085,
0.031574
],
[
0.001605,
0.029263,
-0.040091
],
[
-0.029774,
-0.027612,
0.005713
],
[
0.019946,
0.02765,
-0.013618
],
[
0.035605,
0.024924,
-0.003118
],
[
0.00294,
0.002298,
-0.029894
],
[
0.026671,
0.020672,
-0.032364
],
[
-0.00705,
0.01582,
-0.000315
],
[
0.071813,
0.006037,
-0.045705
],
[
0.009878,
-0.092972,
0.019175
],
[
-0.01791,
0.152176,
-0.021421
],
[
-0.053829,
-0.020253,
-0.029076
],
[
-0.008026,
-0.011138,
0.022184
],
[
-0.074525,
0.005297,
-0.064128
],
[
-0.00918,
0.009961,
0.030343
],
[
-0.085207,
0.010287,
-0.046649
],
[
-0.003624,
0.00678,
0.006258
],
[
0.016969,
-0.06845,
-0.104219
],
[
-0.103196,
0.074474,
0.033806
],
[
0.011917,
0.045751,
-0.011685
],
[
0.047067,
0.053944,
-0.104232
],
[
0.05221,
-0.007825,
0.042577
],
[
-0.020999,
-0.044262,
0.061106
],
[
0.046131,
0.067704,
0.074082
],
[
0.004227,
0.020392,
-0.012309
],
[
0.009511,
-0.042615,
0.044658
],
[
0.028798,
0.057377,
0.09078
],
[
-0.003464,
-0.026469,
0.035902
],
[
0.01697,
0.043694,
0.038341
],
[
0.026968,
0.031173,
-0.001287
],
[
0.025486,
-0.007486,
-0.008954
],
[
0.014519,
-0.009026,
0.033712
],
[
-0.059498,
0.006376,
0.033052
],
[
0.151209,
0.006122,
0.043978
],
[
0.020069,
-0.004183,
-0.021123
],
[
0.027328,
-0.06194,
0.070627
],
[
0.047564,
0.113725,
0.104869
],
[
0.018243,
0.009545,
0.016345
],
[
0.050737,
-0.017671,
-0.014082
],
[
0.033819,
0.056989,
-0.050322
],
[
0.018307,
0.019368,
-0.012003
],
[
0.027553,
-0.094558,
-0.0327
],
[
0.015511,
0.129862,
-0.019538
],
[
0.033712,
-0.069744,
-0.039873
],
[
0.040551,
0.056306,
-0.041225
],
[
0.008191,
-0.026539,
0.014602
],
[
-0.097803,
0.098853,
-0.038299
],
[
-0.011502,
-0.003235,
0.018485
],
[
-0.033104,
-0.029067,
-0.007138
],
[
0.002689,
0.001543,
0.030081
],
[
-0.0093,
0.008795,
0.003441
],
[
-0.033426,
-0.083364,
-0.04991
],
[
-0.051255,
0.113934,
-0.016102
],
[
0.004604,
0.012973,
0.006435
],
[
-0.018249,
0.005436,
0.048025
],
[
-0.008635,
0.003467,
-0.071954
],
[
-0.003507,
-0.000332,
0.0222
],
[
0.013997,
0.02456,
-0.013651
],
[
-0.055441,
0.002047,
0.005571
],
[
-0.007375,
-0.04873,
-0.022327
],
[
0.032191,
0.003709,
-0.00059
],
[
0.00843,
0.029268,
0.007813
],
[
-0.044557,
-0.012277,
-0.024519
],
[
0.015984,
0.016959,
0.08054
],
[
-0.037283,
0.030079,
-0.028778
],
[
-0.093482,
-0.075366,
0.027491
],
[
0.077894,
0.18856,
0.021251
],
[
0.0629,
-0.060945,
0.018896
],
[
-0.04325,
0.041345,
0.02803
]
] |
[] | null | null | null | null | null | null | 0.947149
| 0.066553
| null |
CO_9229745302716663188876968
|
9229745302716663188876968672568267671977937551481065456141619047889109527003308015105673775191983810322555636406222131863853672160208460091653015773535073
|
12100585489690739251220328160142104931582462138753878444495501799172257365394821076240868687775276487944202976394555675608084198989294244468703524654806851
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17222,
1.67547,
7.09503
],
[
2.25304,
6.58319,
6.99758
],
[
2.27787,
9.94333,
7.00776
],
[
6.96624,
2.26249,
3.65815
],
[
6.98019,
5.28422,
3.67631
],
[
6.99815,
8.26448,
3.66335
],
[
6.98074,
11.27632,
3.67673
],
[
6.83881,
0.78582,
8.94627
],
[
6.83896,
3.75215,
8.96969
],
[
6.87766,
6.7447,
8.9547
],
[
6.91078,
9.76877,
8.97109
],
[
2.31986,
2.26906,
1.61235
],
[
2.35961,
5.27593,
1.6394
],
[
2.38818,
8.26469,
1.64297
],
[
2.36258,
11.2648,
1.63887
],
[
5.14497,
0.75703,
6.54367
],
[
5.15589,
3.79565,
6.53365
],
[
5.18535,
6.78887,
6.54748
],
[
5.25925,
9.75513,
6.4856
],
[
3.99678,
2.3,
4.08902
],
[
3.98623,
5.25127,
4.15543
],
[
3.99459,
8.24484,
4.16325
],
[
3.97465,
11.298,
4.16394
],
[
0.54276,
0.74348,
9.46948
],
[
0.58667,
3.82385,
9.44706
],
[
0.5756,
6.79955,
9.4647
],
[
0.69265,
9.7396,
9.49612
],
[
8.60558,
2.27623,
1.14876
],
[
8.61272,
5.27027,
1.15247
],
[
8.65477,
8.2719,
1.18415
],
[
8.62528,
11.27369,
1.17512
],
[
0.76124,
0.79399,
4.20095
],
[
0.75475,
3.79643,
4.19333
],
[
0.76619,
6.75755,
4.21923
],
[
0.77639,
9.77192,
4.19726
],
[
8.4457,
2.294,
6.37652
],
[
8.54913,
5.23946,
6.40213
],
[
8.54833,
8.26947,
6.40506
],
[
8.55402,
11.28833,
6.40365
],
[
5.36782,
0.75015,
1.08111
],
[
5.40319,
3.81004,
1.13997
],
[
5.37492,
6.77381,
1.06148
],
[
5.40951,
9.76932,
1.14609
],
[
3.86727,
2.29628,
9.59725
],
[
3.83777,
5.24196,
9.50082
],
[
3.90714,
8.27861,
9.51758
],
[
3.88121,
11.27844,
9.53058
],
[
2.59352,
0.7818,
3.56067
],
[
2.61192,
3.77678,
3.54
],
[
2.60942,
6.76625,
3.58483
],
[
2.70194,
9.77165,
3.52464
],
[
6.42151,
2.28439,
6.93518
],
[
6.45315,
5.25941,
6.95073
],
[
6.53875,
8.19732,
7.04323
],
[
6.50307,
11.35936,
7.02338
],
[
7.22263,
0.76214,
1.73296
],
[
7.31481,
3.77502,
1.81785
],
[
7.24195,
6.76527,
1.70636
],
[
7.32667,
9.76706,
1.76037
],
[
1.88681,
2.23776,
9.24542
],
[
1.88515,
5.38361,
9.05725
],
[
2.07602,
8.29978,
8.91407
],
[
2.02979,
11.28451,
9.00953
],
[
3.62754,
0.68368,
0.26752
],
[
3.54405,
3.79567,
0.27733
],
[
3.64026,
6.83978,
0.23113
],
[
3.59244,
9.76419,
0.13284
],
[
5.68804,
2.20219,
10.43484
],
[
5.70345,
5.32966,
10.40227
],
[
5.66969,
8.22189,
10.34824
],
[
5.64915,
11.31939,
10.35103
],
[
8.24247,
0.82715,
5.03365
],
[
8.24438,
3.74293,
4.97601
],
[
8.25833,
6.76649,
4.99457
],
[
8.1898,
9.79049,
5.02907
],
[
1.05837,
2.31676,
5.31196
],
[
1.09069,
5.27016,
5.4094
],
[
1.13893,
8.19046,
5.53843
],
[
1.12072,
11.40379,
5.51465
],
[
4.38862,
0.75987,
8.32729
],
[
4.50267,
3.74557,
8.32344
],
[
4.44187,
6.81123,
8.32758
],
[
4.40401,
9.7891,
8.39857
],
[
4.81656,
2.16629,
2.29113
],
[
4.82095,
5.38338,
2.30419
],
[
4.84076,
8.17454,
2.27033
],
[
4.83927,
11.35401,
2.28397
],
[
9.09533,
0.89088,
7.62014
],
[
9.00018,
3.63508,
7.59194
],
[
9.13457,
6.72201,
7.65893
],
[
9.10213,
9.81314,
7.61441
],
[
0.23309,
2.2646,
3.03469
],
[
0.23927,
5.30261,
3.05517
],
[
0.22668,
8.15909,
3.01406
],
[
0.21206,
11.37238,
3.01803
],
[
0.7666,
0.75729,
0.73866
],
[
0.755,
3.78564,
0.79177
],
[
0.81072,
6.76486,
0.70605
],
[
0.8042,
9.75892,
0.81199
],
[
8.36422,
2.27264,
9.87245
],
[
8.40145,
5.21648,
9.82644
],
[
8.49429,
8.21112,
9.82567
],
[
8.45552,
11.3105,
9.82706
],
[
5.4312,
0.74978,
4.63782
],
[
5.42248,
3.79022,
4.58303
],
[
5.44289,
6.79111,
4.64454
],
[
5.40907,
9.76047,
4.52173
],
[
4.04473,
2.30043,
6.08549
],
[
3.99169,
5.28735,
6.15233
],
[
3.86125,
8.17766,
6.15174
],
[
3.87262,
11.39894,
6.1335
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__03_9"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_5614022472956843574566401
|
5614022472956843574566401958323699370041410639412637734122940882995535927200197269940675370623314840728886622363465669197813674745036902189369567251611865
| 2025-04-16T16:02:31
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.012367
|
[
[
0.042071,
-1.285059,
-0.03727
],
[
-0.0012,
-0.151782,
-0.012773
],
[
0.033237,
0.141652,
0.027535
],
[
-0.0127,
-0.025775,
-0.018045
],
[
-0.038374,
0.048705,
0.011441
],
[
0.01372,
-0.045588,
-0.000062
],
[
-0.006635,
0.030071,
-0.001594
],
[
-0.003193,
0.028642,
0.034871
],
[
0.013047,
-0.000046,
0.077913
],
[
-0.057712,
-0.01579,
-0.02747
],
[
0.011325,
-0.029119,
0.011524
],
[
-0.047909,
-0.012403,
-0.045921
],
[
0.013199,
0.026372,
0.003269
],
[
-0.000795,
-0.005423,
0.011782
],
[
0.017622,
0.002048,
-0.006506
],
[
0.059529,
0.073014,
-0.002266
],
[
0.285689,
-0.016665,
-0.024543
],
[
-0.128726,
0.000507,
0.05699
],
[
0.041314,
-0.016626,
-0.082262
],
[
0.085685,
0.062536,
-0.006786
],
[
0.021366,
-0.017764,
0.021662
],
[
0.000948,
-0.058133,
-0.013507
],
[
-0.01679,
0.038789,
0.037887
],
[
-0.041819,
-0.012738,
0.043214
],
[
0.029277,
0.10349,
0.014474
],
[
-0.146811,
0.094296,
-0.02763
],
[
0.139107,
-0.069185,
0.04687
],
[
-0.01248,
0.003916,
-0.032567
],
[
-0.054393,
0.027276,
-0.018404
],
[
0.022586,
0.004391,
0.037202
],
[
-0.011363,
-0.011124,
0.042294
],
[
-0.023817,
0.09268,
-0.0482
],
[
-0.052728,
0.037387,
-0.025318
],
[
0.015215,
0.055467,
0.032476
],
[
0.014677,
-0.055403,
-0.02242
],
[
-0.084802,
0.071392,
-0.04906
],
[
0.090227,
-0.023331,
-0.00499
],
[
0.012339,
-0.015171,
-0.021278
],
[
0.139573,
0.031123,
-0.00858
],
[
-0.010657,
-0.051481,
-0.048366
],
[
0.049366,
0.095161,
0.067729
],
[
-0.009465,
-0.001781,
-0.086922
],
[
0.037559,
0.00855,
0.097408
],
[
0.066337,
0.05499,
0.130563
],
[
-0.064389,
-0.013132,
-0.059022
],
[
-0.007962,
0.00132,
-0.013883
],
[
0.047447,
0.029369,
0.036255
],
[
-0.036649,
0.010134,
0.013964
],
[
0.00954,
0.02881,
-0.053327
],
[
-0.103742,
-0.020666,
0.09508
],
[
0.174794,
0.008636,
-0.065853
],
[
-0.179897,
0.108173,
-0.091374
],
[
-0.254195,
-0.149807,
-0.174981
],
[
-0.012031,
-0.199203,
-0.013539
],
[
-0.009817,
0.27862,
0.047436
],
[
-0.135636,
-0.003805,
-0.099407
],
[
0.144593,
0.004129,
0.120244
],
[
-0.116251,
-0.006888,
-0.06822
],
[
0.111035,
-0.000388,
0.052648
],
[
0.000218,
-0.0632,
0.330404
],
[
-0.254144,
0.159168,
0.120931
],
[
-0.005398,
0.044703,
0.014761
],
[
0.129386,
0.184797,
0.036142
],
[
0.106697,
-0.119926,
0.031032
],
[
-0.076697,
-0.058821,
0.069282
],
[
0.053022,
0.087547,
0.130845
],
[
-0.038332,
0.067541,
-0.113307
],
[
0.059521,
-0.168557,
0.035977
],
[
0.081801,
0.132347,
0.051017
],
[
-0.004376,
-0.113582,
-0.003046
],
[
-0.057282,
0.152828,
-0.077212
],
[
-0.078204,
0.03838,
0.048269
],
[
-0.087692,
0.028219,
-0.085032
],
[
0.034071,
0.022113,
-0.082637
],
[
-0.130535,
0.016321,
0.020679
],
[
-0.044176,
0.085322,
-0.105135
],
[
-0.035273,
0.169185,
-0.111241
],
[
0.019425,
-0.230176,
0.019565
],
[
0.040408,
0.210097,
0.15505
],
[
-0.154027,
-0.006889,
0.012998
],
[
0.166073,
-0.14033,
0.034181
],
[
0.019786,
0.064419,
-0.076967
],
[
-0.06863,
0.091719,
0.083695
],
[
0.008428,
-0.267974,
-0.044804
],
[
-0.011231,
0.266617,
0.012324
],
[
0.013987,
-0.244556,
-0.017791
],
[
0.031659,
0.2559,
-0.034715
],
[
0.220102,
0.20021,
0.007318
],
[
-0.062678,
-0.227592,
-0.05386
],
[
0.038889,
-0.031127,
0.052979
],
[
-0.044255,
0.052318,
-0.062485
],
[
-0.024709,
-0.018652,
-0.121154
],
[
0.00849,
0.205302,
-0.008043
],
[
0.011375,
-0.310784,
-0.019343
],
[
-0.038748,
0.152601,
-0.107577
],
[
-0.000803,
-0.02216,
-0.051481
],
[
-0.055788,
0.048315,
0.094481
],
[
0.012515,
-0.021161,
-0.143727
],
[
-0.000917,
-0.010869,
0.122039
],
[
-0.058414,
0.017,
0.045624
],
[
-0.080809,
-0.015206,
-0.039691
],
[
-0.006549,
-0.1474,
-0.013058
],
[
-0.000697,
-0.027302,
-0.038447
],
[
0.085992,
-0.052553,
0.020342
],
[
0.088554,
0.047663,
-0.145444
],
[
0.019363,
0.0201,
0.191291
],
[
-0.053224,
0.017391,
-0.152729
],
[
0.048939,
0.051098,
0.032542
],
[
0.205392,
0.038281,
0.061775
],
[
-0.012104,
-0.23077,
0.005134
],
[
-0.077889,
0.314714,
0.007863
]
] |
[] | null | null | null | null | null | null | 1.286288
| 0.145453
| null |
CO_5055489455615201809313301
|
5055489455615201809313301674494760025839677306011573400127773544586099364762948298840860194060511395625509797635492928961748209722196368093216554566793221
|
2589184557882846161175475847530322965923282335694421839636511705543210243585003884739361226050356804708653521265128920468546438453223594835042865426893617
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17669,
1.65345,
7.06402
],
[
2.24154,
6.59938,
7.00447
],
[
2.27431,
9.87822,
6.9905
],
[
6.96548,
2.26998,
3.67404
],
[
6.97561,
5.27758,
3.67113
],
[
7.00068,
8.26946,
3.66468
],
[
6.98788,
11.27664,
3.66843
],
[
6.84624,
0.78718,
8.95157
],
[
6.83282,
3.76943,
8.9328
],
[
6.88525,
6.76099,
8.97307
],
[
6.92009,
9.77634,
8.97955
],
[
2.3353,
2.2758,
1.63244
],
[
2.35161,
5.2728,
1.63504
],
[
2.38322,
8.27199,
1.63678
],
[
2.3685,
11.27377,
1.63513
],
[
5.15548,
0.71925,
6.54413
],
[
5.08897,
3.80794,
6.52706
],
[
5.19454,
6.80997,
6.54371
],
[
5.25861,
9.7582,
6.49657
],
[
3.98037,
2.27813,
4.10174
],
[
3.98167,
5.26952,
4.13708
],
[
4.0011,
8.26655,
4.15941
],
[
3.99031,
11.28298,
4.15833
],
[
0.54024,
0.749,
9.46341
],
[
0.5805,
3.79882,
9.4295
],
[
0.58558,
6.77873,
9.47356
],
[
0.68837,
9.77018,
9.48505
],
[
8.60634,
2.28139,
1.15339
],
[
8.61769,
5.25863,
1.16037
],
[
8.64953,
8.27617,
1.181
],
[
8.63579,
11.27939,
1.17776
],
[
0.76429,
0.7796,
4.21357
],
[
0.7618,
3.79073,
4.21868
],
[
0.76945,
6.74804,
4.22042
],
[
0.77692,
9.7815,
4.19558
],
[
8.42964,
2.28571,
6.39561
],
[
8.49856,
5.26578,
6.4059
],
[
8.54532,
8.27621,
6.4131
],
[
8.53387,
11.27525,
6.40562
],
[
5.3661,
0.76881,
1.07902
],
[
5.39235,
3.77879,
1.11288
],
[
5.37332,
6.77652,
1.07398
],
[
5.4055,
9.77465,
1.13797
],
[
3.84814,
2.29017,
9.55556
],
[
3.84022,
5.25256,
9.5152
],
[
3.91285,
8.27711,
9.51954
],
[
3.88905,
11.26809,
9.5257
],
[
2.60452,
0.77763,
3.56758
],
[
2.61421,
3.77353,
3.56122
],
[
2.61283,
6.76979,
3.56072
],
[
2.69076,
9.77293,
3.52406
],
[
6.45206,
2.24301,
6.95529
],
[
6.46762,
5.32211,
6.97059
],
[
6.54404,
8.22397,
7.04287
],
[
6.5209,
11.30983,
7.02461
],
[
7.2308,
0.77885,
1.73823
],
[
7.30168,
3.77265,
1.80452
],
[
7.2433,
6.76872,
1.71694
],
[
7.32034,
9.77456,
1.74508
],
[
1.86287,
2.24253,
9.14545
],
[
1.9116,
5.36803,
9.04418
],
[
2.08158,
8.28318,
8.91423
],
[
2.04026,
11.24018,
8.98096
],
[
3.62133,
0.70874,
0.25507
],
[
3.53424,
3.78874,
0.26306
],
[
3.63872,
6.83983,
0.23415
],
[
3.59612,
9.76148,
0.14444
],
[
5.68725,
2.22233,
10.41888
],
[
5.69261,
5.32564,
10.40668
],
[
5.67221,
8.23031,
10.36318
],
[
5.65844,
11.31611,
10.37079
],
[
8.25379,
0.79606,
5.01122
],
[
8.24671,
3.76481,
4.98506
],
[
8.25944,
6.75735,
5.01217
],
[
8.2028,
9.78063,
5.03548
],
[
1.04696,
2.30414,
5.34619
],
[
1.09264,
5.2602,
5.4219
],
[
1.14018,
8.19933,
5.54112
],
[
1.12268,
11.37372,
5.5129
],
[
4.43208,
0.73432,
8.32431
],
[
4.467,
3.77508,
8.30512
],
[
4.45631,
6.82156,
8.32969
],
[
4.43106,
9.77041,
8.40289
],
[
4.8135,
2.18903,
2.29955
],
[
4.82306,
5.36376,
2.2955
],
[
4.84495,
8.19707,
2.27364
],
[
4.83803,
11.34449,
2.27821
],
[
9.06852,
0.82464,
7.64983
],
[
8.95163,
3.73877,
7.61016
],
[
9.12275,
6.74299,
7.6631
],
[
9.1055,
9.78956,
7.62834
],
[
0.24231,
2.26545,
3.06128
],
[
0.23854,
5.27046,
3.0619
],
[
0.21453,
8.18891,
3.01794
],
[
0.21633,
11.37222,
3.01412
],
[
0.78389,
0.77778,
0.72288
],
[
0.7647,
3.77359,
0.76977
],
[
0.80415,
6.76953,
0.73146
],
[
0.80938,
9.77472,
0.79327
],
[
8.3763,
2.28859,
9.85538
],
[
8.40907,
5.23477,
9.8476
],
[
8.50314,
8.2354,
9.83619
],
[
8.46526,
11.32524,
9.83904
],
[
5.42653,
0.74769,
4.63615
],
[
5.39228,
3.78866,
4.60701
],
[
5.44226,
6.79711,
4.62752
],
[
5.42913,
9.7623,
4.53038
],
[
4.04568,
2.2652,
6.09663
],
[
3.97246,
5.32651,
6.13716
],
[
3.87026,
8.20284,
6.14972
],
[
3.89083,
11.33159,
6.13812
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__03_2"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1109744992455108885610613
|
11097449924551088856106130537349628584477550441485383858068188185087671718255461387161078738030343303627887044261275319034712806793796431348318392416470585
| 2025-04-16T18:49:27
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -280.899795
|
[
[
0,
-0.032883,
-0.015498
],
[
0,
-0.036096,
0.049247
],
[
0,
-0.057822,
-0.037228
],
[
0,
0.092051,
0.056067
],
[
0,
0.008989,
-0.035215
],
[
0,
0.013078,
-0.097663
],
[
0,
0.035377,
0.006117
],
[
0,
0.066221,
-0.064822
],
[
0,
0.160041,
0.096304
],
[
0,
-0.122735,
-0.098526
],
[
0,
0.113433,
-0.083651
],
[
0,
-0.216184,
0.044756
],
[
0,
0.01429,
-0.013973
],
[
0,
0.015783,
0.051624
],
[
0,
0.062208,
0.089341
],
[
0,
0.000933,
-0.025004
],
[
0,
-0.020645,
0.13606
],
[
0,
0.036914,
0.327981
],
[
0,
-0.04112,
-0.028931
],
[
0,
0.080822,
-0.057029
],
[
0,
-0.070169,
-0.121048
],
[
0,
0.078772,
0.037297
],
[
0,
-0.129775,
-0.128
],
[
0,
-0.05401,
0.013192
],
[
0,
0.029728,
-0.080039
],
[
0,
0.049108,
-0.124602
],
[
0,
-0.059339,
-0.130092
],
[
0,
-0.031454,
-0.052688
],
[
0,
0.198512,
-0.105763
],
[
0,
0.110824,
-0.071515
],
[
0,
-0.033026,
-0.137798
],
[
0,
-0.026235,
0.074499
],
[
0,
-0.011218,
-0.026351
],
[
0,
0.043527,
0.122701
],
[
0,
-0.112228,
0.011683
],
[
0,
-0.027713,
-0.027351
],
[
0,
-0.247104,
-0.066358
],
[
0,
-0.078494,
0.172061
],
[
0,
0.176882,
0.11348
],
[
0,
0.052173,
0.117803
],
[
0,
0.037244,
-0.071034
],
[
0,
0.057397,
0.121506
],
[
0,
-0.091732,
-0.00325
],
[
0,
-0.034323,
0.061711
]
] |
[] | null | null | null | null | null | null | 0.330052
| 0.113766
| null |
CO_2105459542411239914630474
|
2105459542411239914630474623746025637809659031612589702864308248310593212002208537682270656564325165657063849855171935303840732233844150158896866013565698
|
2782905947888796856391017458169494880771793122216100633547301994428331864788681342239683719916310720709476158650763293025638316563010285399559420367045166
|
[
[
3.126661043,
0,
0
],
[
0,
10.370815761,
0.10293859
],
[
0,
0.150947782,
16.483622546
]
] |
[
[
0,
6.96366,
4.30506
],
[
1.56333,
0.56014,
4.13505
],
[
0,
3.52315,
12.35115
],
[
1.56333,
8.8608,
12.38516
],
[
0,
1.53128,
7.50676
],
[
1.56333,
6.71408,
7.7819
],
[
0,
1.78282,
0.91273
],
[
1.56333,
6.69396,
0.68061
],
[
0,
9.02111,
9.13776
],
[
1.56333,
3.87886,
9.15321
],
[
0,
8.89435,
15.47072
],
[
1.56333,
4.03476,
15.75247
],
[
0,
4.43853,
6.48282
],
[
1.56333,
9.38601,
6.49885
],
[
0,
4.65982,
1.98349
],
[
1.56333,
9.16506,
2.12111
],
[
0,
6.19779,
10.59675
],
[
1.56333,
1.05345,
10.36247
],
[
0,
6.25746,
14.15634
],
[
0,
3.21714,
4.16338
],
[
1.56333,
8.62478,
4.10163
],
[
0,
7.01318,
12.44664
],
[
1.56333,
2.02479,
11.89457
],
[
0,
8.16994,
7.25282
],
[
1.56333,
3.18323,
7.13827
],
[
0,
8.04698,
1.12807
],
[
1.56333,
3.08605,
1.36669
],
[
0,
2.4302,
9.40395
],
[
1.56333,
7.70019,
9.66866
],
[
0,
2.87703,
15.59352
],
[
1.56333,
7.50623,
15.13548
],
[
0,
0.39767,
5.84381
],
[
1.56333,
5.71211,
5.92404
],
[
0,
0.6441,
2.4596
],
[
1.56333,
5.71213,
2.68013
],
[
0,
10.08066,
10.80964
],
[
1.56333,
4.76156,
10.85585
],
[
0,
9.53378,
13.80469
],
[
1.56333,
4.89833,
13.94211
],
[
0,
5.4118,
16.36932
],
[
1.56333,
10.25823,
0.2916
],
[
0,
5.20157,
8.53544
],
[
1.56333,
10.37232,
8.52742
],
[
0,
0.38118,
16.14544
]
] |
[
true,
true,
true
] |
Ca4Fe16O24
|
CaFe4O6
|
A6B4C
|
[
"Ca",
"Fe",
"O"
] |
[
0.09090909090909091,
0.36363636363636365,
0.5454545454545454
] |
[
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe4O6__x1_1"
] | null |
data/MD/5874/MD_8690695818676361293465874.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "4*1 16*3 24*1", "PREC": "medium", "IBRION": "2", "NSW": "41", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "LORBIT": "11", "NEDOS": "602", "LMAXMIX": "4", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "LDAUU": "0 6 0", "LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 8 2 2 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "8690695818676361293465874206769981805100613779440586707147557986419959801823310368558065437729847107440350110676811421204907377400679582765215471232311543", "id": "MD_8690695818676361293465874"}
|
PO_5631707745256334783227985
|
563170774525633478322798585303340421616455766020522142317991640357768246005192083940551795315800371789843515860475478197490805568069259442236642908599810
| 2025-04-16T18:01:36
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.175042
|
[
[
0.042429,
0.977925,
-0.036668
],
[
0.033797,
0.072951,
0.002087
],
[
-0.034337,
0.037543,
0.011978
],
[
0.010233,
0.003323,
-0.033486
],
[
0.003193,
-0.023926,
0.014721
],
[
-0.018528,
-0.009077,
0.003515
],
[
0.008616,
-0.023768,
0.0122
],
[
-0.008408,
0.012645,
0.031897
],
[
0.013891,
-0.014273,
0.005251
],
[
0.032731,
0.001612,
-0.001547
],
[
-0.046297,
0.023568,
-0.037182
],
[
-0.01334,
-0.008671,
-0.012664
],
[
0.000951,
-0.001448,
0.014214
],
[
0.013512,
0.006484,
0.003227
],
[
-0.018559,
-0.012003,
0.007847
],
[
-0.148261,
0.059962,
-0.053499
],
[
0.01642,
-0.074145,
0.007423
],
[
0.038037,
-0.022053,
-0.028626
],
[
-0.038724,
-0.025112,
0.049955
],
[
-0.003047,
-0.021981,
-0.011481
],
[
-0.009605,
-0.056016,
0.004221
],
[
-0.005155,
0.043276,
0.014601
],
[
-0.011385,
0.014498,
-0.009805
],
[
0.064331,
-0.000086,
-0.017492
],
[
-0.007329,
-0.046164,
0.052224
],
[
0.080645,
0.015304,
0.014675
],
[
-0.10104,
-0.011245,
-0.022122
],
[
-0.007261,
-0.017725,
0.00592
],
[
-0.006727,
0.003314,
-0.0014
],
[
-0.021723,
0.001281,
-0.013367
],
[
-0.027479,
-0.009135,
-0.036236
],
[
0.026187,
0.013939,
-0.010213
],
[
0.027693,
-0.090503,
0.025361
],
[
0.002072,
0.005357,
-0.027443
],
[
0.00218,
0.010874,
0.004473
],
[
0.135196,
-0.022371,
-0.016461
],
[
0.018925,
-0.006119,
0.003701
],
[
0.009093,
-0.013604,
-0.012234
],
[
0.012683,
0.015638,
-0.008707
],
[
0.00196,
-0.047944,
0.053673
],
[
-0.015848,
0.001021,
-0.034151
],
[
0.0009,
-0.002123,
0.045929
],
[
-0.031254,
-0.012607,
-0.045786
],
[
-0.002384,
-0.039798,
-0.012289
],
[
0.031363,
-0.027412,
-0.001784
],
[
0.010794,
-0.024384,
-0.022086
],
[
-0.031126,
0.015059,
-0.002456
],
[
0.017981,
-0.021918,
-0.037295
],
[
-0.012538,
-0.014216,
-0.021524
],
[
0.078485,
-0.002248,
-0.051731
],
[
0.003987,
-0.01551,
0.015993
],
[
0.018496,
0.06703,
0.007673
],
[
-0.017973,
-0.023586,
0.023665
],
[
-0.067289,
0.034299,
-0.025004
],
[
-0.004802,
-0.128687,
-0.027537
],
[
-0.00922,
-0.012686,
0.043974
],
[
-0.070946,
0.011627,
-0.074835
],
[
-0.008926,
0.002711,
0.023657
],
[
-0.081836,
-0.001795,
-0.053207
],
[
0.025952,
0.083947,
-0.064483
],
[
0.034993,
-0.082962,
-0.086631
],
[
0.01254,
-0.073062,
-0.006486
],
[
-0.129762,
-0.071165,
0.053795
],
[
-0.010441,
0.022509,
0.055202
],
[
0.064557,
0.017773,
0.037927
],
[
0.013464,
-0.024851,
-0.01164
],
[
0.045577,
-0.045945,
0.046002
],
[
0.003086,
0.05129,
0.062097
],
[
0.019367,
-0.037324,
0.027289
],
[
-0.000914,
0.021656,
0.034527
],
[
0.038517,
-0.051691,
0.076877
],
[
0.021315,
0.031888,
-0.009119
],
[
0.025977,
-0.089096,
0.060738
],
[
-0.067653,
-0.025821,
0.031089
],
[
0.001555,
-0.006958,
0.018978
],
[
0.121082,
-0.017605,
0.04485
],
[
0.040554,
-0.135961,
0.099331
],
[
0.023357,
0.065034,
0.071328
],
[
0.004937,
0.006562,
-0.025181
],
[
0.071463,
0.02158,
-0.00138
],
[
-0.014987,
-0.033678,
0.018243
],
[
0.002684,
-0.032127,
-0.015164
],
[
0.003479,
-0.032745,
-0.035734
],
[
0.024956,
0.104344,
-0.036591
],
[
0.041403,
-0.058752,
-0.040883
],
[
0.028563,
0.073118,
-0.041235
],
[
0.007692,
-0.138883,
-0.014289
],
[
-0.097566,
0.04778,
-0.068162
],
[
0.030693,
-0.044808,
-0.025343
],
[
-0.030426,
-0.008584,
-0.025197
],
[
-0.003601,
0.024348,
0.012148
],
[
-0.008295,
0.000081,
0.01669
],
[
-0.047722,
-0.111184,
-0.01323
],
[
-0.021678,
0.10426,
-0.065026
],
[
-0.008321,
-0.038345,
-0.003551
],
[
-0.01949,
-0.013322,
0.056876
],
[
-0.003656,
0.004844,
-0.001854
],
[
-0.001306,
0.013911,
0.045068
],
[
0.004726,
-0.005313,
-0.080166
],
[
0.001681,
-0.01752,
0.003152
],
[
0.042708,
-0.006338,
-0.019968
],
[
-0.020358,
0.057536,
-0.025389
],
[
-0.069905,
0.017741,
-0.01587
],
[
-0.030786,
0.025757,
-0.024014
],
[
0.024699,
-0.023149,
0.014622
],
[
-0.05095,
-0.027963,
-0.029351
],
[
0.017616,
-0.017091,
0.078617
],
[
-0.12582,
0.063831,
0.041354
],
[
-0.048015,
-0.075112,
0.018707
],
[
0.059615,
0.069766,
0.018615
],
[
0.077407,
-0.149098,
0.038082
]
] |
[] | null | null | null | null | null | null | 0.979532
| 0.071116
| null |
CO_1997073681816260681196976
|
1997073681816260681196976278982925701178130026944721184218761255309805037954862495087520459665226179549433608232077776884327861749826884023995994157396311
|
11022331158629558339113451581439998458075275644090010141183974315043981682602899422635402085353443101117812261002892539215537839675931391799156009739218249
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17366,
2.8677,
7.08412
],
[
2.27705,
6.60506,
7.00402
],
[
2.25011,
9.94926,
6.99778
],
[
6.96489,
2.27319,
3.66455
],
[
6.98297,
5.26036,
3.67178
],
[
7.00158,
8.27232,
3.66388
],
[
6.97602,
11.25217,
3.67341
],
[
6.83728,
0.77757,
8.95913
],
[
6.84157,
3.74971,
8.94858
],
[
6.91329,
6.76435,
8.97505
],
[
6.88009,
9.78419,
8.96217
],
[
2.32351,
2.26667,
1.61909
],
[
2.36592,
5.26737,
1.63497
],
[
2.38462,
8.268,
1.64171
],
[
2.35861,
11.26052,
1.63768
],
[
5.15013,
0.73607,
6.53198
],
[
5.14918,
3.79544,
6.54342
],
[
5.26065,
6.78507,
6.48596
],
[
5.18653,
9.73977,
6.54585
],
[
3.99531,
2.25123,
4.09529
],
[
3.98041,
5.25032,
4.16092
],
[
3.99661,
8.29022,
4.15982
],
[
3.98591,
11.28614,
4.15122
],
[
0.57965,
0.71918,
9.4427
],
[
0.54176,
3.79716,
9.46564
],
[
0.6939,
6.78918,
9.49405
],
[
0.57762,
9.74141,
9.46837
],
[
8.60461,
2.26635,
1.14831
],
[
8.62979,
5.26467,
1.17624
],
[
8.6547,
8.26699,
1.18544
],
[
8.61296,
11.27412,
1.15731
],
[
0.75274,
0.7412,
4.20101
],
[
0.75966,
3.75123,
4.20238
],
[
0.77801,
6.76658,
4.19709
],
[
0.7666,
9.78242,
4.21975
],
[
8.4292,
2.24443,
6.38277
],
[
8.55175,
5.25322,
6.40413
],
[
8.54797,
8.26745,
6.40746
],
[
8.53325,
11.2894,
6.40347
],
[
5.40141,
0.74142,
1.13131
],
[
5.3681,
3.78367,
1.07902
],
[
5.40985,
6.76861,
1.14567
],
[
5.37452,
9.76431,
1.06564
],
[
3.86238,
2.24594,
9.58643
],
[
3.88547,
5.26344,
9.5303
],
[
3.91003,
8.25907,
9.51986
],
[
3.83873,
11.29294,
9.50345
],
[
2.61206,
0.76274,
3.54889
],
[
2.59653,
3.75872,
3.56599
],
[
2.70195,
6.76531,
3.52187
],
[
2.60739,
9.7714,
3.57873
],
[
6.42637,
2.25865,
6.93714
],
[
6.50866,
5.18487,
7.0243
],
[
6.54363,
8.33382,
7.04296
],
[
6.44835,
11.26474,
6.95204
],
[
7.31474,
0.76602,
1.81569
],
[
7.22366,
3.77002,
1.73379
],
[
7.3286,
6.76724,
1.75591
],
[
7.24136,
9.77201,
1.70914
],
[
1.87565,
2.29469,
9.22113
],
[
2.03535,
5.26407,
9.00505
],
[
2.07801,
8.24349,
8.91491
],
[
1.88998,
11.15225,
9.05534
],
[
3.53963,
0.74712,
0.27467
],
[
3.62629,
3.8479,
0.26229
],
[
3.5928,
6.7733,
0.13522
],
[
3.63983,
9.69212,
0.23693
],
[
5.69145,
2.33168,
10.42857
],
[
5.65053,
5.21387,
10.35534
],
[
5.67158,
8.31287,
10.35363
],
[
5.69992,
11.20509,
10.40388
],
[
8.23978,
0.78495,
4.97529
],
[
8.24185,
3.72507,
5.02554
],
[
8.19313,
6.74996,
5.03142
],
[
8.25859,
9.77321,
4.9976
],
[
1.04391,
2.22423,
5.32036
],
[
1.12186,
5.14134,
5.51576
],
[
1.1399,
8.34816,
5.53795
],
[
1.08926,
11.26553,
5.41284
],
[
4.49655,
0.78881,
8.31824
],
[
4.39835,
3.78996,
8.32478
],
[
4.41261,
6.75389,
8.40268
],
[
4.44986,
9.71668,
8.3277
],
[
4.81521,
2.37022,
2.29382
],
[
4.83852,
5.18049,
2.28094
],
[
4.84427,
8.36063,
2.27313
],
[
4.8214,
11.15747,
2.30218
],
[
8.98051,
0.87498,
7.60073
],
[
9.08984,
3.66416,
7.63143
],
[
9.10239,
6.72898,
7.61881
],
[
9.13045,
9.80458,
7.6622
],
[
0.23547,
2.27457,
3.03821
],
[
0.21531,
5.16435,
3.01323
],
[
0.22262,
8.37462,
3.01688
],
[
0.23876,
11.24006,
3.05666
],
[
0.75633,
0.75559,
0.78315
],
[
0.7723,
3.77431,
0.73034
],
[
0.80598,
6.77186,
0.8084
],
[
0.80856,
9.77151,
0.7124
],
[
8.36525,
2.25914,
9.86824
],
[
8.45591,
5.22174,
9.83151
],
[
8.49873,
8.31942,
9.83043
],
[
8.40356,
11.31241,
9.83319
],
[
5.41756,
0.74472,
4.58547
],
[
5.43149,
3.79261,
4.63748
],
[
5.4164,
6.77684,
4.51955
],
[
5.44331,
9.741,
4.64344
],
[
4.05261,
2.24483,
6.08856
],
[
3.87945,
5.155,
6.13371
],
[
3.8609,
8.35247,
6.15025
],
[
3.99094,
11.2371,
6.14863
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__01_7"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1110678828563445819919617
|
11106788285634458199196178785338897915664440672973880193813643684226299070046754058280349900928882357998441285576285169879964913246246118026821186053352838
| 2025-04-16T17:09:42
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.166558
|
[
[
0.034214,
1.00564,
-0.025548
],
[
0.041284,
0.051809,
0.012949
],
[
-0.038198,
0.046382,
0.023026
],
[
0.012939,
0.011738,
-0.05021
],
[
0.009768,
-0.015888,
0.014166
],
[
-0.018048,
-0.0145,
-0.000154
],
[
0.002164,
-0.035332,
0.00232
],
[
-0.013233,
0.018297,
0.056097
],
[
0.013937,
-0.018672,
0.000485
],
[
0.032246,
-0.00353,
-0.004904
],
[
-0.037488,
0.03472,
-0.039055
],
[
-0.019252,
-0.002279,
-0.015059
],
[
0.001621,
-0.000319,
0.017367
],
[
0.01672,
0.004305,
0.006342
],
[
-0.009912,
-0.01683,
0.002097
],
[
-0.138394,
0.060631,
-0.043247
],
[
0.009867,
-0.075565,
0.008911
],
[
0.043218,
-0.023849,
-0.031422
],
[
-0.037347,
-0.013345,
0.033266
],
[
0.005277,
-0.026216,
-0.021719
],
[
-0.016922,
-0.060193,
0.003412
],
[
-0.010543,
0.053383,
0.009438
],
[
-0.008803,
0.02156,
-0.00765
],
[
0.061259,
-0.014044,
-0.017876
],
[
-0.008838,
-0.046114,
0.030125
],
[
0.096779,
0.032273,
0.021607
],
[
-0.103575,
-0.024716,
-0.026798
],
[
-0.014753,
-0.015128,
0.000613
],
[
-0.007591,
0.010574,
-0.002118
],
[
-0.017862,
0.002348,
-0.013124
],
[
-0.032883,
-0.022004,
-0.04572
],
[
0.018507,
0.021626,
0.00229
],
[
0.019863,
-0.078218,
0.023337
],
[
0.0053,
0.005445,
-0.027112
],
[
-0.003507,
-0.003114,
0.001044
],
[
0.159819,
-0.02742,
-0.016819
],
[
0.030492,
-0.023533,
0.008904
],
[
0.01305,
-0.01276,
-0.015626
],
[
0.038509,
0.026829,
-0.011589
],
[
0.008525,
-0.058363,
0.063594
],
[
-0.01733,
0.009851,
-0.044609
],
[
0.001106,
0.00163,
0.050395
],
[
-0.028229,
-0.010968,
-0.054812
],
[
-0.002697,
-0.049728,
-0.00665
],
[
0.026386,
-0.019863,
-0.005324
],
[
0.016401,
-0.037405,
-0.012866
],
[
-0.02476,
0.028817,
-0.007738
],
[
0.008716,
-0.022099,
-0.039985
],
[
-0.012897,
-0.02451,
-0.017737
],
[
0.085023,
0.001653,
-0.056196
],
[
0.012172,
-0.015648,
0.026543
],
[
0.036769,
0.063474,
-0.000233
],
[
-0.026302,
-0.047081,
0.023028
],
[
-0.076584,
0.043303,
-0.02249
],
[
0.010845,
-0.125125,
-0.031306
],
[
-0.013985,
-0.015505,
0.054114
],
[
-0.067887,
0.019322,
-0.081151
],
[
-0.010728,
0.008126,
0.034717
],
[
-0.081997,
0.002062,
-0.059327
],
[
0.031657,
0.090313,
-0.040296
],
[
0.031035,
-0.098075,
-0.075673
],
[
0.0091,
-0.082838,
-0.003777
],
[
-0.136116,
-0.076358,
0.064222
],
[
0.002027,
0.016294,
0.052468
],
[
0.074831,
0.024072,
0.039544
],
[
0.017971,
-0.026407,
-0.0166
],
[
0.052747,
-0.035204,
0.033252
],
[
-0.002848,
0.056987,
0.075527
],
[
0.026361,
-0.038947,
0.023974
],
[
-0.00524,
0.023368,
0.0339
],
[
0.032525,
-0.055899,
0.076198
],
[
0.036254,
0.039027,
-0.023625
],
[
0.022933,
-0.117624,
0.080592
],
[
-0.074707,
-0.021932,
0.025659
],
[
-0.006282,
-0.015317,
0.016107
],
[
0.108365,
-0.043209,
0.045578
],
[
0.036111,
-0.147815,
0.099278
],
[
0.021395,
0.066516,
0.076146
],
[
0.001094,
0.021323,
-0.022168
],
[
0.073563,
0.033478,
0.032599
],
[
-0.036986,
-0.046798,
0.017744
],
[
-0.013709,
-0.034247,
-0.021574
],
[
-0.011217,
-0.023687,
-0.029221
],
[
0.023785,
0.108341,
-0.033129
],
[
0.041478,
-0.056228,
-0.04112
],
[
0.029212,
0.079992,
-0.042611
],
[
0.00593,
-0.141317,
-0.011707
],
[
-0.087028,
0.102819,
-0.079907
],
[
0.0493,
-0.082919,
-0.041684
],
[
-0.0276,
-0.019355,
-0.034865
],
[
-0.001897,
0.036659,
0.005681
],
[
-0.014899,
-0.010578,
0.001112
],
[
-0.042581,
-0.108026,
-0.018524
],
[
-0.013295,
0.112762,
-0.076208
],
[
-0.007653,
-0.042336,
-0.01771
],
[
-0.019401,
-0.019315,
0.06122
],
[
-0.004832,
0.012738,
0.011216
],
[
-0.001195,
0.024904,
0.061328
],
[
0.008581,
-0.007006,
-0.086196
],
[
-0.010998,
-0.011571,
0.020964
],
[
0.04525,
-0.010774,
-0.028029
],
[
-0.030037,
0.066176,
-0.027151
],
[
-0.07443,
0.021415,
-0.019037
],
[
-0.02766,
0.034338,
-0.04013
],
[
0.023869,
-0.032411,
0.027321
],
[
-0.059937,
-0.024889,
-0.031404
],
[
0.017101,
-0.021032,
0.090263
],
[
-0.162001,
0.073446,
0.03117
],
[
-0.045716,
-0.114751,
0.016511
],
[
0.059037,
0.075382,
0.027066
],
[
0.064522,
-0.139419,
0.041691
]
] |
[] | null | null | null | null | null | null | 1.006546
| 0.077758
| null |
CO_4935124816521607896328964
|
4935124816521607896328964131369540995488065587876951591170985151428634326080984498360575185919251243514308050079545860862574611279798089413538477529773318
|
10880854354797722257833724471987045547008539481241324218434859268094286805589867289453646888228633353519564355347481462576169155637948045180141018076084978
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17629,
2.8713,
7.07806
],
[
2.27564,
6.61208,
7.00153
],
[
2.25018,
9.94859,
6.99802
],
[
6.96441,
2.27246,
3.66691
],
[
6.98348,
5.26047,
3.67024
],
[
7.00289,
8.27304,
3.66453
],
[
6.97524,
11.25303,
3.67286
],
[
6.83806,
0.77433,
8.95516
],
[
6.84103,
3.75007,
8.94894
],
[
6.91407,
6.7645,
8.977
],
[
6.88069,
9.78119,
8.96445
],
[
2.32538,
2.26577,
1.62242
],
[
2.36711,
5.26636,
1.63442
],
[
2.38357,
8.26717,
1.64017
],
[
2.35748,
11.26131,
1.6376
],
[
5.14739,
0.73329,
6.53031
],
[
5.15181,
3.79987,
6.54337
],
[
5.26046,
6.78627,
6.48676
],
[
5.18681,
9.73724,
6.54608
],
[
3.99458,
2.25302,
4.09829
],
[
3.98288,
5.25264,
4.16104
],
[
3.99823,
8.28693,
4.1589
],
[
3.98572,
11.28193,
4.14903
],
[
0.57777,
0.72135,
9.44104
],
[
0.54027,
3.79678,
9.46602
],
[
0.69332,
6.78575,
9.49287
],
[
0.57899,
9.74273,
9.46977
],
[
8.60458,
2.26546,
1.14848
],
[
8.63089,
5.26333,
1.17715
],
[
8.65504,
8.26591,
1.18605
],
[
8.61349,
11.27563,
1.15971
],
[
0.75206,
0.74067,
4.20308
],
[
0.75926,
3.75276,
4.20291
],
[
0.7782,
6.76581,
4.19703
],
[
0.76727,
9.7828,
4.22029
],
[
8.421,
2.24432,
6.38468
],
[
8.55027,
5.25583,
6.40415
],
[
8.54718,
8.26763,
6.40844
],
[
8.52714,
11.28477,
6.40364
],
[
5.40046,
0.74618,
1.1267
],
[
5.36793,
3.78071,
1.07907
],
[
5.40956,
6.76735,
1.14537
],
[
5.37457,
9.76406,
1.06737
],
[
3.86072,
2.24763,
9.5826
],
[
3.88677,
5.26482,
9.5302
],
[
3.91052,
8.26071,
9.51999
],
[
3.83828,
11.29004,
9.50469
],
[
2.61273,
0.76303,
3.55221
],
[
2.59735,
3.76004,
3.56829
],
[
2.7022,
6.76466,
3.52147
],
[
2.60635,
9.77131,
3.57571
],
[
6.42566,
2.25953,
6.93854
],
[
6.51183,
5.18911,
7.02507
],
[
6.54617,
8.33308,
7.04283
],
[
6.44388,
11.26157,
6.95178
],
[
7.31557,
0.7668,
1.81477
],
[
7.22382,
3.76688,
1.73426
],
[
7.32933,
6.76576,
1.75351
],
[
7.24168,
9.77148,
1.71067
],
[
1.8703,
2.29501,
9.21152
],
[
2.03812,
5.26992,
9.00317
],
[
2.07872,
8.24724,
8.9155
],
[
1.89173,
11.15305,
9.05393
],
[
3.53715,
0.74922,
0.27298
],
[
3.62492,
3.84533,
0.26051
],
[
3.59282,
6.77403,
0.13621
],
[
3.6389,
9.69159,
0.23944
],
[
5.69312,
2.3304,
10.42532
],
[
5.65052,
5.21324,
10.35692
],
[
5.67228,
8.31274,
10.35556
],
[
5.70002,
11.20515,
10.40435
],
[
8.23662,
0.77959,
4.97485
],
[
8.24115,
3.7327,
5.0206
],
[
8.19451,
6.7518,
5.03189
],
[
8.25846,
9.77419,
4.99831
],
[
1.03865,
2.22674,
5.32335
],
[
1.12244,
5.14443,
5.51639
],
[
1.14046,
8.34941,
5.53738
],
[
1.08874,
11.26307,
5.41344
],
[
4.49472,
0.78635,
8.3147
],
[
4.40258,
3.79451,
8.32412
],
[
4.41653,
6.75648,
8.40489
],
[
4.45299,
9.71441,
8.32751
],
[
4.81454,
2.36885,
2.29453
],
[
4.83829,
5.17874,
2.28036
],
[
4.84515,
8.35947,
2.27403
],
[
4.82177,
11.15852,
2.3006
],
[
8.97233,
0.86043,
7.60535
],
[
9.08852,
3.67318,
7.63781
],
[
9.10244,
6.73262,
7.6209
],
[
9.12901,
9.80086,
7.66395
],
[
0.23688,
2.27553,
3.03987
],
[
0.21655,
5.16346,
3.01146
],
[
0.22104,
8.37297,
3.0184
],
[
0.23895,
11.24175,
3.058
],
[
0.75677,
0.75687,
0.77992
],
[
0.77469,
3.77144,
0.72533
],
[
0.80671,
6.76899,
0.80675
],
[
0.8077,
9.77157,
0.7156
],
[
8.36593,
2.25683,
9.866
],
[
8.45631,
5.21986,
9.83354
],
[
8.50074,
8.31722,
9.83281
],
[
8.40484,
11.31038,
9.83639
],
[
5.41668,
0.7426,
4.58725
],
[
5.43206,
3.79509,
4.63672
],
[
5.41949,
6.77726,
4.51928
],
[
5.44317,
9.7402,
4.64202
],
[
4.05823,
2.24695,
6.09082
],
[
3.88181,
5.16315,
6.13416
],
[
3.86041,
8.35095,
6.14862
],
[
3.99162,
11.23308,
6.14688
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__01_5"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_5651470700650077537863425
|
5651470700650077537863425344149074310576945522100726090880557377553311276265859029904271859723520155003736255861786797342781414517986092657879882774558257
| 2025-04-16T16:45:47
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.173061
|
[
[
0.068605,
-0.894943,
-0.07874
],
[
-0.031371,
-0.013098,
0.014418
],
[
0.009552,
-0.133136,
-0.021681
],
[
0.001273,
0.004962,
-0.003199
],
[
-0.000518,
0.013509,
0.004365
],
[
-0.00608,
0.004257,
0.007633
],
[
0.004682,
0.014041,
-0.006573
],
[
0.028898,
0.006694,
0.019661
],
[
-0.004524,
0.019681,
-0.011874
],
[
-0.043717,
0.002942,
0.001492
],
[
0.023692,
-0.006143,
0.015882
],
[
0.004614,
0.011399,
0.019328
],
[
-0.026071,
0.006325,
-0.003359
],
[
-0.008836,
0.009951,
-0.017098
],
[
-0.001505,
0.012936,
0.005673
],
[
0.041366,
0.008552,
0.002542
],
[
-0.120404,
-0.004151,
-0.034618
],
[
-0.029398,
0.061502,
0.048911
],
[
0.022044,
0.018363,
-0.011719
],
[
-0.002634,
-0.008632,
0.013353
],
[
0.0125,
0.014666,
-0.032571
],
[
0.012525,
0.000763,
-0.013931
],
[
0.008165,
0.023784,
-0.002712
],
[
-0.020897,
0.032331,
0.026235
],
[
0.038607,
-0.033345,
-0.042145
],
[
-0.082366,
-0.010614,
-0.001375
],
[
0.058914,
0.010881,
0.001666
],
[
-0.00636,
0.018109,
0.001235
],
[
-0.030058,
-0.008203,
-0.010144
],
[
-0.022841,
0.005021,
-0.002396
],
[
-0.005519,
0.006748,
0.009654
],
[
0.008877,
0.039727,
0.020415
],
[
0.018938,
-0.01083,
0.03224
],
[
0.007772,
-0.014494,
-0.000103
],
[
-0.001429,
0.005707,
-0.030885
],
[
0.037813,
0.01195,
0.007191
],
[
-0.055941,
0.028898,
0.000521
],
[
-0.007672,
0.010834,
-0.004731
],
[
0.004061,
-0.016956,
0.005192
],
[
-0.023404,
0.027558,
-0.038969
],
[
-0.009378,
-0.002649,
0.009567
],
[
-0.029484,
0.011174,
-0.025477
],
[
-0.006242,
0.008557,
0.038589
],
[
-0.001176,
0.026204,
-0.056344
],
[
-0.020464,
-0.00254,
0.001023
],
[
0.031142,
0.012179,
-0.013773
],
[
0.035979,
0.003288,
-0.00375
],
[
0.007406,
-0.006279,
-0.004527
],
[
0.027708,
0.020551,
-0.003626
],
[
-0.004138,
0.01778,
-0.025849
],
[
0.065157,
0.000736,
-0.058837
],
[
0.03428,
-0.061795,
0.010382
],
[
-0.026936,
0.145972,
-0.02597
],
[
-0.038122,
-0.023766,
-0.041685
],
[
0.002051,
-0.00925,
0.017106
],
[
-0.060643,
0.025778,
-0.058734
],
[
-0.004088,
-0.000131,
0.035038
],
[
-0.072207,
-0.000227,
-0.034728
],
[
-0.005826,
0.008109,
-0.000308
],
[
0.001003,
-0.045713,
-0.15673
],
[
-0.099599,
0.084992,
0.032124
],
[
0.012283,
0.033688,
-0.009569
],
[
0.053348,
0.023428,
-0.100516
],
[
0.043585,
0.005345,
0.023491
],
[
-0.01702,
-0.044903,
0.049814
],
[
0.038157,
0.066208,
0.074251
],
[
0.003998,
0.009812,
0.00122
],
[
0.028774,
-0.029296,
0.023028
],
[
0.016121,
0.053616,
0.080872
],
[
0.003798,
-0.019631,
0.059044
],
[
0.001865,
0.04067,
0.043092
],
[
0.018834,
0.02224,
0.015096
],
[
0.012662,
0.012153,
-0.001435
],
[
0.006077,
-0.010207,
0.026487
],
[
-0.053347,
-0.001348,
0.032139
],
[
0.071791,
-0.001294,
0.070093
],
[
0.015236,
0.006236,
-0.004891
],
[
0.02851,
-0.074451,
0.055048
],
[
0.041828,
0.081608,
0.094603
],
[
0.035731,
-0.013232,
0.01042
],
[
0.048367,
-0.000988,
-0.012755
],
[
0.055743,
0.071445,
-0.033491
],
[
0.048027,
0.00457,
0.006463
],
[
0.025788,
-0.077756,
-0.017247
],
[
0.015833,
0.120796,
-0.019661
],
[
0.051986,
-0.053843,
-0.015608
],
[
0.040616,
0.057602,
-0.035396
],
[
-0.034799,
-0.029456,
0.018065
],
[
-0.162026,
0.087492,
-0.020487
],
[
-0.01731,
0.022357,
0.039908
],
[
-0.037104,
-0.035978,
-0.002975
],
[
0.012677,
0.00337,
0.024591
],
[
-0.008229,
0.008551,
0.002687
],
[
-0.047143,
-0.082394,
-0.039932
],
[
-0.035979,
0.091962,
-0.027287
],
[
0.012223,
0.02767,
-0.008009
],
[
-0.013791,
-0.000181,
0.011429
],
[
-0.016035,
-0.000479,
-0.05576
],
[
-0.005615,
0.009119,
0.023603
],
[
0.017683,
0.029013,
-0.017119
],
[
-0.04358,
0.007441,
0.017233
],
[
0.005572,
-0.047055,
0.001368
],
[
0.015952,
-0.002383,
0.012169
],
[
0.018957,
0.000468,
0.009361
],
[
-0.035232,
0.005397,
-0.027721
],
[
0.019424,
0.035275,
0.066663
],
[
-0.019268,
0.020802,
-0.027049
],
[
-0.063156,
-0.076025,
0.032971
],
[
0.066029,
0.188861,
0.012626
],
[
0.035478,
-0.045289,
-0.012047
],
[
-0.021096,
0.00848,
0.028848
]
] |
[] | null | null | null | null | null | null | 0.901016
| 0.061306
| null |
CO_1457634895706314449516465
|
1457634895706314449516465205832729037069357715231388940631517546979887987464575041487889474248562252226886827979414115085050025341290794851980616138785673
|
11436450170124149135227050504495355704398248478970841987761809180780574542782962594137379747678676949880534146562667569688927151331852097259427845472594992
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.1705,
1.67197,
7.11478
],
[
2.25282,
6.58395,
6.99663
],
[
2.27635,
9.95129,
7.00985
],
[
6.96498,
2.2628,
3.65756
],
[
6.9879,
5.2831,
3.68418
],
[
6.9899,
8.26574,
3.66222
],
[
6.97543,
11.27936,
3.68441
],
[
6.84068,
0.78314,
8.94463
],
[
6.84178,
3.74499,
8.97215
],
[
6.87485,
6.73871,
8.94649
],
[
6.90921,
9.76551,
8.96566
],
[
2.31804,
2.26658,
1.60134
],
[
2.35847,
5.27864,
1.64179
],
[
2.39191,
8.26413,
1.63989
],
[
2.3569,
11.2603,
1.64308
],
[
5.13715,
0.76987,
6.54693
],
[
5.15432,
3.79039,
6.53738
],
[
5.185,
6.78674,
6.54744
],
[
5.25655,
9.76888,
6.48579
],
[
3.99213,
2.30224,
4.084
],
[
3.9901,
5.24645,
4.15822
],
[
3.98671,
8.24214,
4.16841
],
[
3.96827,
11.30618,
4.16606
],
[
0.54843,
0.73593,
9.47898
],
[
0.59786,
3.82249,
9.45209
],
[
0.57083,
6.79535,
9.459
],
[
0.68814,
9.73473,
9.49508
],
[
8.60521,
2.2758,
1.15016
],
[
8.61019,
5.27348,
1.14703
],
[
8.65223,
8.26825,
1.18019
],
[
8.61859,
11.27079,
1.17602
],
[
0.76635,
0.79662,
4.19925
],
[
0.76436,
3.79399,
4.18877
],
[
0.76552,
6.75873,
4.21856
],
[
0.77153,
9.77248,
4.19568
],
[
8.46473,
2.29139,
6.37248
],
[
8.55853,
5.22662,
6.40406
],
[
8.54781,
8.27042,
6.40256
],
[
8.55664,
11.29435,
6.40275
],
[
5.36732,
0.74264,
1.08409
],
[
5.40372,
3.81897,
1.15106
],
[
5.37286,
6.77533,
1.05682
],
[
5.40912,
9.7677,
1.14145
],
[
3.87476,
2.29591,
9.61006
],
[
3.83794,
5.23527,
9.50087
],
[
3.90279,
8.28222,
9.51155
],
[
3.87802,
11.28489,
9.5313
],
[
2.59362,
0.77955,
3.5452
],
[
2.61602,
3.77941,
3.52615
],
[
2.60907,
6.76798,
3.58922
],
[
2.69908,
9.77134,
3.52932
],
[
6.41848,
2.28118,
6.94291
],
[
6.45992,
5.25338,
6.95376
],
[
6.5326,
8.19958,
7.04199
],
[
6.4965,
11.36408,
7.02195
],
[
7.21912,
0.75749,
1.73343
],
[
7.31417,
3.77666,
1.81846
],
[
7.23859,
6.76726,
1.70402
],
[
7.32333,
9.7649,
1.76211
],
[
1.90682,
2.24015,
9.27353
],
[
1.8874,
5.38206,
9.05702
],
[
2.07382,
8.30595,
8.90789
],
[
2.02318,
11.29984,
9.00711
],
[
3.62791,
0.67651,
0.27527
],
[
3.54922,
3.79864,
0.28369
],
[
3.64007,
6.84028,
0.22524
],
[
3.58924,
9.76784,
0.1258
],
[
5.68349,
2.19997,
10.4387
],
[
5.70516,
5.32894,
10.40204
],
[
5.66542,
8.22216,
10.33857
],
[
5.64758,
11.31839,
10.34819
],
[
8.24793,
0.83406,
5.02833
],
[
8.25511,
3.73148,
4.97991
],
[
8.26045,
6.76553,
4.99684
],
[
8.18513,
9.78946,
5.02854
],
[
1.09496,
2.31471,
5.29924
],
[
1.09724,
5.26951,
5.40297
],
[
1.13816,
8.19365,
5.53852
],
[
1.12108,
11.40799,
5.5135
],
[
4.38375,
0.77016,
8.33219
],
[
4.50354,
3.74239,
8.3268
],
[
4.4362,
6.8081,
8.3253
],
[
4.39412,
9.79822,
8.39231
],
[
4.81977,
2.16424,
2.28898
],
[
4.82068,
5.3873,
2.30616
],
[
4.83292,
8.17454,
2.26461
],
[
4.84038,
11.34962,
2.28597
],
[
9.10357,
0.89973,
7.61323
],
[
9.03614,
3.62822,
7.58602
],
[
9.13695,
6.7153,
7.65321
],
[
9.10017,
9.81304,
7.61086
],
[
0.23484,
2.26622,
3.03551
],
[
0.23877,
5.30429,
3.05529
],
[
0.22714,
8.15818,
3.01139
],
[
0.20512,
11.36988,
3.02334
],
[
0.75875,
0.75207,
0.75612
],
[
0.75299,
3.78837,
0.7983
],
[
0.81053,
6.76552,
0.69924
],
[
0.80149,
9.75378,
0.81003
],
[
8.36982,
2.26741,
9.87239
],
[
8.40122,
5.21155,
9.82079
],
[
8.48873,
8.20613,
9.81842
],
[
8.45089,
11.30071,
9.82646
],
[
5.42571,
0.76041,
4.64005
],
[
5.42365,
3.78715,
4.58483
],
[
5.44199,
6.78777,
4.64537
],
[
5.39887,
9.76577,
4.5234
],
[
4.03286,
2.30719,
6.08496
],
[
3.99444,
5.28353,
6.15562
],
[
3.86503,
8.17569,
6.15603
],
[
3.86024,
11.41869,
6.13541
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__03_13"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1114074127491145554295704
|
11140741274911455542957041731862213141896823290107024550890191520936022664474705329435478850823474530253502385378550802146022371904351947669081118345658500
| 2025-04-16T17:24:18
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -319.012614
|
[
[
0.024249,
0.014652,
-0.003572
],
[
0.020558,
0.016577,
0.003709
],
[
-0.014573,
0.021126,
0.002678
],
[
-0.01334,
0.020572,
0.001889
],
[
-0.001557,
-0.012983,
0.007515
],
[
0.000072,
-0.014745,
0.003625
],
[
0.000426,
-0.027602,
0.01344
],
[
0.002084,
-0.029877,
0.008491
],
[
0.0038,
-0.028531,
-0.018813
],
[
0.002795,
-0.030032,
-0.014012
],
[
0.015597,
0.027384,
0.014946
],
[
0.016156,
0.028384,
0.015078
],
[
0.007575,
-0.006538,
-0.002794
],
[
0.007458,
-0.005709,
-0.002854
],
[
-0.014291,
0.016758,
0.002017
],
[
-0.015658,
0.017872,
0.000519
],
[
-0.001805,
-0.011389,
-0.003657
],
[
-0.003454,
-0.012345,
-0.005773
],
[
-0.018639,
0.008061,
0.008854
],
[
-0.017897,
0.00766,
0.006499
],
[
0.00431,
0.006039,
-0.009734
],
[
0.003754,
0.005485,
-0.011062
],
[
0.005711,
0.002037,
0.018121
],
[
0.006318,
0.002267,
0.015875
],
[
-0.000945,
0.002416,
-0.00951
],
[
-0.001382,
0.002531,
-0.007985
],
[
-0.01537,
0.022324,
0.009929
],
[
-0.013969,
0.023219,
0.008534
],
[
0.00681,
0.004579,
-0.009678
],
[
0.006934,
0.005186,
-0.008566
],
[
0.002862,
-0.003809,
0.009821
],
[
0.001236,
-0.003075,
0.009769
],
[
0.002335,
0.005741,
-0.000555
],
[
0.002582,
0.006059,
-0.000727
],
[
0.008478,
-0.006435,
-0.003092
],
[
0.006693,
-0.006357,
-0.001845
],
[
-0.009285,
-0.01523,
-0.016197
],
[
-0.009457,
-0.01409,
-0.021422
],
[
0.001659,
-0.015113,
0.006474
],
[
0.002074,
-0.016479,
0.011375
],
[
-0.006027,
0.0051,
0.000343
],
[
-0.005428,
0.005751,
0.006199
],
[
0.005645,
0.004311,
0.000348
],
[
0.005898,
0.004326,
-0.001969
],
[
-0.019324,
0.001417,
-0.005466
],
[
-0.023562,
0.004159,
0.000213
],
[
0.017753,
0.00279,
-0.005589
],
[
0.019428,
0.002949,
-0.010276
],
[
-0.007535,
-0.004107,
-0.006702
],
[
-0.008045,
-0.005118,
-0.003669
],
[
0.005862,
-0.014107,
0.00106
],
[
0.004436,
-0.014062,
-0.001804
]
] |
[] | null | null | null | null | null | null | 0.035972
| 0.018168
| null |
CO_1277267381221735850252203
|
12772673812217358502522034908182053847053915545224486142123925859880908278688908819508572083304594063254714810469548166882051257011071963360785460940996747
|
8204574417925128777014499750352516800639578595579539785119265589939970973082919932009859331439670166154094795565444283444407347713945854316960191960770980
|
[
[
10.518533739,
-0.002421511,
-0.070869323
],
[
-0.002684464,
5.894016187,
0.002183736
],
[
-1.821398413,
0.001571414,
10.943000512
]
] |
[
[
8.78383,
5.88072,
2.33584
],
[
3.52609,
2.93501,
2.37041
],
[
-0.08828,
5.88461,
8.53364
],
[
5.17258,
2.93631,
8.49685
],
[
-1.82191,
4.90469,
10.94373
],
[
3.4386,
1.95641,
10.9071
],
[
1.69795,
4.92727,
10.91695
],
[
6.95834,
1.97927,
10.88076
],
[
6.99602,
4.92526,
-0.04498
],
[
1.73799,
1.97947,
-0.01089
],
[
1.66442,
2.9349,
5.50376
],
[
6.92243,
5.88066,
5.46924
],
[
7.02125,
2.93477,
5.37717
],
[
1.76051,
5.883,
5.41396
],
[
9.6057,
1.48821,
5.39826
],
[
4.3451,
4.43643,
5.43503
],
[
9.60547,
4.37172,
5.40062
],
[
4.34755,
1.42592,
5.43526
],
[
3.56576,
2.91037,
4.31774
],
[
8.8236,
5.85609,
4.28337
],
[
5.15403,
2.91264,
6.54596
],
[
-0.10667,
5.86087,
6.58261
],
[
3.50568,
0.02471,
4.41966
],
[
8.76369,
2.97048,
4.38509
],
[
5.17108,
0.02503,
6.46323
],
[
-0.08979,
2.97329,
6.49973
],
[
0.87644,
1.46227,
4.52134
],
[
6.13433,
4.40788,
4.48694
],
[
7.82039,
1.42031,
6.35346
],
[
2.55963,
4.36838,
6.39021
],
[
6.1674,
1.45552,
4.46906
],
[
0.90685,
4.40364,
4.50563
],
[
2.52667,
1.4891,
6.40719
],
[
7.78471,
4.43472,
6.37265
],
[
-0.00115,
2.93703,
0.00295
],
[
5.25703,
5.88265,
-0.03183
],
[
8.89141,
1.73443,
1.76378
],
[
3.63098,
4.6826,
1.79965
],
[
-0.19505,
1.73902,
9.1088
],
[
5.06353,
4.68488,
9.07497
],
[
1.93112,
2.21148,
1.8011
],
[
7.18881,
5.15711,
1.76733
],
[
6.76784,
2.21168,
9.07156
],
[
1.50704,
5.16047,
9.10752
],
[
5.00859,
2.00895,
1.78109
],
[
-0.25176,
4.95702,
1.81821
],
[
3.69063,
2.01003,
9.0918
],
[
8.94851,
4.95593,
9.05726
],
[
1.75289,
5.88961,
0.17872
],
[
7.01373,
2.9415,
0.14269
],
[
6.94142,
5.89024,
10.70038
],
[
1.68341,
2.9444,
10.73364
]
] |
[
true,
true,
true
] |
Ca18Fe34
|
Ca9Fe17
|
A17B9
|
[
"Ca",
"Fe"
] |
[
0.34615384615384615,
0.6538461538461539
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 52
| 2
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__x0_1"
] | null |
data/MD/8277/MD_1309944279887985255728277.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "18*3 34*1", "PREC": "accurate", "IBRION": "2", "NSW": "41", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "LORBIT": "11", "NEDOS": "602", "LMAXMIX": "4", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "LDAUU": "6 0", "LDAUJ": "1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n2 4 2 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002"]}, "hash": "1309944279887985255728277685306996372987951554984730488163808306704352793612588283651046202794555653470905049372496280067465923543518039555388519972387573", "id": "MD_1309944279887985255728277"}
|
PO_5711432022371878548929084
|
5711432022371878548929084011416781446499986167111700048400525879010168895956189977598287636346204217831316396435451078817507462177512230092120941570923265
| 2025-04-17T17:56:16
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.354622
|
[
[
0.004828,
0.033264,
0.007125
],
[
-0.158304,
0.673075,
-0.07122
],
[
0.023068,
0.017759,
0.011695
],
[
-0.05943,
-0.013849,
0.001572
],
[
-0.004084,
-0.007056,
0.019839
],
[
0.023053,
-0.016528,
0.006105
],
[
-0.01161,
-0.007007,
-0.001487
],
[
-0.001267,
-0.004791,
-0.021379
],
[
-0.003512,
-0.00397,
0.002375
],
[
0.004564,
-0.016416,
-0.02009
],
[
0.008099,
0.004387,
0.015406
],
[
-0.003769,
-0.015766,
0.032771
],
[
0.002178,
-0.002733,
-0.00899
],
[
-0.004302,
-0.003852,
-0.007603
],
[
0.022462,
-0.019357,
-0.003715
],
[
0.001949,
-0.017528,
-0.00581
],
[
0.001462,
-0.010358,
-0.00195
],
[
-0.003273,
-0.003083,
-0.016439
],
[
0.009519,
-0.01457,
-0.019932
],
[
-0.009139,
-0.013958,
-0.009511
],
[
0.103877,
0.060481,
0.022015
],
[
-0.001311,
-0.002198,
-0.011549
],
[
-0.046117,
-0.031608,
0.007411
],
[
0.034845,
0.023731,
-0.006219
],
[
0.014355,
-0.028829,
0.000259
],
[
0.000026,
-0.005716,
0.004547
],
[
-0.032209,
-0.047252,
-0.029639
],
[
0.025576,
-0.000254,
0.002089
],
[
-0.020067,
0.007155,
0.020247
],
[
-0.002888,
-0.017563,
-0.011779
],
[
-0.021848,
-0.020293,
-0.007785
],
[
0.008262,
-0.007999,
0.0017
],
[
0.000536,
-0.015024,
-0.016071
],
[
-0.003016,
-0.001839,
0.008585
],
[
0.011845,
-0.014625,
0.017427
],
[
-0.001287,
0.000837,
-0.016221
],
[
0.008624,
-0.017108,
-0.031457
],
[
0.001354,
0.005437,
0.00167
],
[
0.004047,
-0.016228,
-0.004784
],
[
0.015551,
-0.010195,
0.003988
],
[
-0.012415,
0.018133,
-0.026499
],
[
0.005782,
0.011275,
0.071066
],
[
0.011372,
-0.012571,
0.016061
],
[
0.016732,
-0.010395,
-0.003305
],
[
-0.013103,
0.00204,
0.014925
],
[
0.002351,
0.000655,
-0.000213
],
[
0.000891,
-0.004024,
0.009955
],
[
0.00025,
-0.00089,
-0.000957
],
[
0.03391,
-0.009536,
0.000024
],
[
0.013575,
0.004167,
0.006389
],
[
-0.005631,
-0.013172,
0.031695
],
[
-0.00133,
-0.022518,
-0.019545
],
[
0.009487,
-0.044128,
-0.023912
],
[
0.005926,
0.001914,
-0.003497
],
[
0.012077,
0.000394,
-0.008696
],
[
0.003332,
0.004835,
-0.003973
],
[
-0.008633,
0.020686,
0.001827
],
[
-0.009699,
-0.002645,
0.009597
],
[
0.001083,
-0.004949,
-0.001432
],
[
0.018258,
-0.042522,
0.032851
],
[
-0.0054,
-0.010653,
0.029478
],
[
0.000551,
-0.00336,
-0.004687
],
[
0.011016,
-0.00735,
-0.009478
],
[
0.014191,
0.028856,
0.023729
],
[
0.016433,
-0.001656,
0.006747
],
[
0.004712,
-0.007648,
-0.009988
],
[
-0.015921,
0.000006,
0.038558
],
[
0.011593,
-0.006276,
-0.00049
],
[
0.005771,
0.019472,
0.025628
],
[
-0.000336,
-0.002197,
0.005576
],
[
0.044057,
-0.012632,
-0.015403
],
[
0.019449,
0.005901,
0.00384
],
[
-0.011359,
0.00584,
-0.014774
],
[
0.00309,
-0.026254,
-0.013167
],
[
-0.058968,
-0.044007,
0.052076
],
[
0.00481,
-0.003938,
-0.001492
],
[
-0.005388,
-0.005153,
-0.00191
],
[
-0.010723,
0.001412,
0.006827
],
[
0.007775,
-0.011051,
-0.006456
],
[
0.008797,
-0.011034,
-0.005024
],
[
-0.01469,
0.015778,
0.027413
],
[
0.011486,
-0.006668,
-0.000878
],
[
0.000063,
0.005598,
-0.004498
],
[
0.000699,
-0.005659,
-0.009937
],
[
-0.020463,
0.00342,
0.014313
],
[
-0.002649,
0.000945,
-0.006499
],
[
0.012103,
-0.018664,
0.003944
],
[
-0.002083,
-0.005032,
-0.018384
],
[
-0.003068,
-0.018092,
-0.005723
],
[
-0.002119,
0.00089,
0.011668
],
[
-0.003155,
0.005474,
0.010551
],
[
0.016373,
-0.013753,
-0.004268
],
[
0.012885,
0.065202,
0.017769
],
[
0.028396,
-0.018808,
0.000313
],
[
-0.010224,
-0.022021,
-0.012912
],
[
-0.012479,
0.003189,
-0.001557
],
[
-0.010536,
-0.029206,
0.006864
],
[
-0.000751,
-0.00454,
0.004305
],
[
0.013891,
-0.02087,
-0.018088
],
[
0.008984,
-0.002521,
-0.003951
],
[
-0.040583,
-0.027629,
-0.004383
],
[
0.023972,
-0.034821,
0.019903
],
[
-0.001649,
-0.040777,
-0.007453
],
[
0.001672,
-0.018973,
0.001303
],
[
0.006869,
-0.030414,
-0.025032
],
[
0.005133,
-0.007985,
-0.017013
],
[
0.01683,
0.00325,
-0.004958
],
[
-0.00043,
0.008975,
0.004027
],
[
-0.11738,
0.005565,
-0.036058
],
[
0.054886,
0.039582,
-0.006942
],
[
0.002205,
-0.018162,
0.002067
],
[
0.005319,
0.004767,
-0.004663
],
[
0.002058,
0.009428,
-0.007634
],
[
0.002329,
-0.010745,
0.004895
],
[
-0.020962,
-0.024766,
-0.03307
],
[
-0.000441,
-0.01665,
-0.007766
],
[
-0.001353,
-0.002635,
-0.016066
],
[
0.000054,
-0.021653,
0.022677
],
[
-0.0322,
0.025382,
0.030573
]
] |
[] | null | null | null | null | null | null | 0.695099
| 0.031799
| null |
CO_4034399659104463855278529
|
4034399659104463855278529807628506567257024038522431840287791628293635254973341230914164512411797004885220561211869766445532037076773251961617063381150309
|
8144898459774922061786177863717589694768990164889183504002158922967636802326435685082883466567892077102093693170807867601497831015898027042010049420259265
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.48681,
-0.03676,
8.43267
],
[
1.96401,
8.27082,
8.62361
],
[
8.71911,
3.00482,
8.43782
],
[
8.86128,
9.10659,
8.42289
],
[
5.18081,
6.05828,
2.81755
],
[
5.16876,
0.03164,
2.78886
],
[
-0.01659,
3.01409,
2.82196
],
[
0.01496,
9.07859,
2.81747
],
[
6.93439,
3.04155,
2.75618
],
[
6.98398,
9.10621,
2.81917
],
[
1.76687,
0.02223,
2.7049
],
[
1.69197,
6.0376,
2.74087
],
[
1.84804,
3.18799,
8.48367
],
[
7.00131,
-0.00048,
8.50243
],
[
6.79912,
6.12523,
8.51415
],
[
8.70978,
0.05095,
2.5476
],
[
8.67359,
6.06181,
2.54171
],
[
3.46074,
3.04896,
2.54194
],
[
3.50248,
9.06628,
2.60684
],
[
0.09842,
-0.02483,
8.70706
],
[
-0.12734,
5.94757,
8.68839
],
[
5.20749,
3.07476,
8.7222
],
[
5.32803,
9.08424,
8.7545
],
[
-0.09661,
5.01821,
-0.00249
],
[
0.01619,
11.12614,
0.01351
],
[
5.19356,
2.02884,
-0.01467
],
[
5.36509,
8.03993,
0.08392
],
[
1.71771,
5.07654,
11.22522
],
[
1.73567,
10.92888,
11.18328
],
[
6.93688,
2.02438,
11.23712
],
[
7.04432,
8.08694,
11.27732
],
[
6.91967,
5.04644,
0.01136
],
[
6.97885,
11.09582,
0.0424
],
[
1.80696,
2.00419,
-0.03837
],
[
1.77054,
7.99213,
0.03619
],
[
1.72777,
2.99336,
5.4967
],
[
1.72824,
9.08827,
5.5361
],
[
6.98291,
5.99064,
5.49668
],
[
6.94628,
12.09551,
5.51221
],
[
6.97495,
3.02557,
5.73686
],
[
7.0235,
8.99067,
5.81612
],
[
1.81178,
5.99725,
5.71539
],
[
1.78758,
0.03283,
5.69767
],
[
-0.87265,
1.53285,
5.62967
],
[
-0.80756,
7.55865,
5.59018
],
[
4.35823,
4.58244,
5.68632
],
[
4.3811,
10.60173,
5.62167
],
[
-0.84967,
4.4958,
5.62444
],
[
-0.88401,
10.55633,
5.64055
],
[
4.34079,
1.50121,
5.5807
],
[
4.4148,
7.51262,
5.66777
],
[
3.51071,
3.05281,
4.44928
],
[
3.49379,
9.19991,
4.5218
],
[
8.72478,
6.04299,
4.45617
],
[
8.71412,
12.05992,
4.4673
],
[
5.21475,
2.99675,
6.79908
],
[
5.26852,
9.0151,
6.84936
],
[
0.03612,
6.04796,
6.77955
],
[
0.02689,
12.05662,
6.78916
],
[
3.44418,
0.12769,
4.40645
],
[
3.48169,
6.10495,
4.47561
],
[
8.69196,
3.05164,
4.50097
],
[
8.69453,
9.11586,
4.51631
],
[
5.21423,
-0.03834,
6.69262
],
[
5.30992,
6.05932,
6.67697
],
[
0.0124,
3.05277,
6.76029
],
[
0.15327,
9.07535,
6.71165
],
[
0.82045,
1.46515,
4.46721
],
[
0.81488,
7.527,
4.43201
],
[
6.05696,
4.50125,
4.4757
],
[
5.94641,
10.56857,
4.53645
],
[
7.86541,
1.46616,
6.76709
],
[
7.95087,
7.53587,
6.79602
],
[
2.61813,
4.47685,
6.66776
],
[
2.83541,
10.63034,
6.65887
],
[
6.11843,
1.51602,
4.46674
],
[
6.12986,
7.58249,
4.51378
],
[
0.89192,
4.52735,
4.46007
],
[
0.95562,
10.49572,
4.52665
],
[
2.60226,
1.5287,
6.75645
],
[
2.58203,
7.70818,
6.51935
],
[
7.82462,
4.53246,
6.76742
],
[
7.84826,
10.56488,
6.78628
],
[
10.43019,
3.04918,
-0.03178
],
[
0.03562,
9.12044,
0.0782
],
[
5.20933,
0.0397,
-0.00733
],
[
5.17343,
6.08751,
0.17083
],
[
8.72463,
1.82673,
1.86892
],
[
8.76725,
7.85153,
1.90696
],
[
3.47023,
4.81551,
1.86729
],
[
3.50704,
10.79881,
1.82673
],
[
0.06459,
1.78605,
9.33993
],
[
-0.09689,
7.72141,
9.42059
],
[
5.15671,
4.8054,
9.43631
],
[
5.22115,
10.87031,
9.41267
],
[
1.91838,
2.17995,
1.8398
],
[
1.97034,
8.20696,
1.89517
],
[
7.11688,
5.20192,
1.89436
],
[
7.1252,
11.28444,
1.91644
],
[
6.76594,
2.16484,
9.37037
],
[
6.94005,
8.31121,
9.41761
],
[
1.49907,
5.32269,
9.39831
],
[
1.59052,
11.06159,
9.33071
],
[
4.96858,
2.12156,
1.85079
],
[
5.04631,
8.19658,
1.93974
],
[
-0.28287,
5.08105,
1.86572
],
[
-0.20922,
11.20043,
1.88868
],
[
3.71678,
2.08031,
9.36474
],
[
3.99035,
8.02603,
9.51006
],
[
8.78379,
5.10552,
9.38103
],
[
8.96229,
11.20985,
9.39629
],
[
1.78472,
0.02572,
0.18951
],
[
1.65149,
6.04849,
0.27543
],
[
6.93639,
3.06018,
0.24058
],
[
7.00862,
9.13733,
0.31269
],
[
6.92886,
6.12311,
11.04818
],
[
7.0065,
0.04679,
11.04183
],
[
1.76919,
3.10529,
10.97581
],
[
1.80874,
8.97274,
10.9867
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__01_20"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_5712120613380165208125998
|
5712120613380165208125998466195379702253308881492902832803798680178215750354664846048279651473966281410593922411727450453723388026246110859786688078283162
| 2025-04-16T21:21:56
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.514128
|
[
[
-0.040141,
-0.019821,
0.278801
],
[
0.053953,
0.101265,
0.325046
],
[
0.071684,
-0.058797,
0.29979
],
[
-0.041884,
0.050831,
-0.307583
],
[
-0.002224,
0.063968,
-0.367071
],
[
-0.054289,
0.059748,
-0.397813
],
[
-0.039997,
-0.023804,
-0.351658
],
[
-0.000188,
-0.017037,
-0.224363
],
[
0.024958,
0.02197,
-0.206776
],
[
0.081339,
0.016057,
-0.209358
],
[
-0.013895,
0.004559,
-0.119307
],
[
-0.005727,
-0.097088,
0.120519
],
[
-0.062426,
0.132245,
0.190934
],
[
-0.000675,
0.051575,
0.155077
],
[
0.042578,
0.009602,
0.11022
],
[
-0.000145,
-0.172989,
-0.430253
],
[
0.219824,
-0.057987,
-0.420993
],
[
-0.013531,
-0.311204,
-0.502445
],
[
-0.207378,
0.028992,
-0.381525
],
[
-0.068092,
0.111761,
0.521049
],
[
0.156549,
-0.229519,
0.745228
],
[
-0.001603,
0.540964,
0.782853
],
[
-0.616994,
-0.325649,
0.728137
],
[
0.036056,
0.060028,
0.036134
],
[
0.012017,
-0.022416,
0.030301
],
[
-0.062469,
-0.021107,
-0.029286
],
[
0.0303,
0.091383,
-0.292901
],
[
-0.21266,
-0.138911,
-0.240863
],
[
-0.109704,
-0.061111,
-0.0744
],
[
-0.107684,
-0.02183,
0.082974
],
[
-0.078048,
-0.07299,
-0.115073
],
[
0.078317,
-0.105696,
-0.15495
],
[
0.042039,
-0.040031,
0.095292
],
[
0.075583,
-0.042028,
-0.105281
],
[
0.01978,
-0.131606,
-0.050662
],
[
0.038846,
-0.133663,
0.013437
],
[
0.100286,
0.117388,
0.168695
],
[
0.154031,
-0.009931,
0.00628
],
[
-0.001163,
-0.012333,
0.052091
],
[
-0.011479,
0.036479,
0.115256
],
[
-0.015331,
-0.067793,
0.062042
],
[
-0.079352,
-0.041728,
-0.094036
],
[
0.080446,
0.048475,
0.220954
],
[
-0.0721,
0.050955,
0.119118
],
[
-0.009346,
0.059088,
0.122933
],
[
0.032295,
-0.090639,
-0.060325
],
[
-0.063652,
-0.019305,
0.083233
],
[
-0.00818,
-0.056257,
0.110839
],
[
-0.099627,
-0.082125,
0.14054
],
[
-0.010584,
-0.012595,
0.086967
],
[
0.090026,
0.025929,
-0.109161
],
[
-0.080239,
0.01715,
0.019457
],
[
-0.168033,
0.115234,
0.075637
],
[
0.032096,
0.021124,
-0.011201
],
[
-0.029363,
0.028982,
0.125676
],
[
0.154223,
0.042283,
-0.275828
],
[
0.120247,
0.077305,
-0.251457
],
[
0.160962,
0.063567,
-0.27026
],
[
0.101149,
0.030547,
-0.206124
],
[
-0.163127,
-0.094352,
0.017952
],
[
-0.176653,
-0.036362,
0.097007
],
[
-0.121976,
-0.033565,
0.043452
],
[
-0.097024,
-0.015555,
0.019286
],
[
0.101518,
-0.054583,
-0.144271
],
[
-0.116025,
0.032254,
0.192913
],
[
0.003946,
-0.028495,
-0.15295
],
[
0.083229,
-0.03416,
-0.171771
],
[
0.020642,
-0.198103,
-0.210255
],
[
0.123839,
0.095737,
-0.092361
],
[
0.189147,
-0.021467,
-0.215388
],
[
0.099321,
-0.002832,
-0.036399
],
[
-0.134362,
0.011882,
0.005122
],
[
-0.097742,
0.068988,
-0.041468
],
[
0.052489,
0.277014,
0.284108
],
[
-0.061394,
0.009115,
-0.077805
],
[
0.028319,
-0.01304,
-0.019583
],
[
-0.040397,
0.012707,
-0.128618
],
[
-0.098575,
0.136245,
-0.185727
],
[
0.097711,
-0.236104,
-0.059628
],
[
0.066873,
-0.159522,
0.02963
],
[
-0.140387,
0.030988,
-0.225948
],
[
0.021688,
-0.085783,
-0.052034
],
[
-0.039559,
-0.006458,
-0.043917
],
[
0.013929,
0.009695,
-0.076488
],
[
-0.003423,
0.156129,
-0.002786
],
[
0.069517,
-0.008809,
-0.052418
],
[
-0.16131,
-0.033792,
0.045154
],
[
0.02089,
0.087988,
-0.018403
],
[
0.021846,
-0.020464,
0.13969
],
[
0.083382,
0.116801,
0.485679
],
[
0.04508,
-0.104866,
0.02001
],
[
0.119086,
-0.173212,
0.381356
],
[
0.06657,
0.085926,
0.266795
],
[
-0.112477,
-0.559387,
-0.550742
],
[
0.04092,
0.139489,
0.348966
],
[
0.144412,
0.094241,
-0.284856
],
[
0.113723,
0.062823,
-0.038483
],
[
-0.111632,
0.021897,
0.658054
],
[
0.039682,
0.001446,
-0.295211
],
[
0.070075,
-0.007586,
-0.052496
],
[
0.095738,
-0.000662,
0.037928
],
[
-0.199405,
0.426,
-0.161825
],
[
-0.001704,
-0.063023,
0.016122
],
[
-0.084201,
0.057777,
0.168591
],
[
0.064051,
-0.088515,
0.767066
],
[
-0.086526,
0.057386,
0.087432
],
[
-0.043026,
0.074057,
-0.306698
],
[
-0.025273,
-0.118794,
-0.01756
],
[
0.62363,
0.119072,
-0.629503
],
[
-0.149411,
-0.061048,
-0.035228
],
[
0.121657,
0.068606,
0.371188
],
[
-0.027371,
0.068386,
-0.082741
],
[
0.034906,
0.11467,
0.032319
],
[
0.105773,
-0.175902,
0.100075
],
[
0.202838,
0.160875,
0.061628
],
[
0.127406,
0.231708,
-0.014325
],
[
-0.034818,
-0.040331,
-0.019125
],
[
-0.071652,
-0.067766,
0.023819
],
[
-0.335763,
0.133168,
0.031112
]
] |
[] | null | null | null | null | null | null | 1.008421
| 0.244512
| null |
CO_1446337958739878092268849
|
1446337958739878092268849325588080002158749288394931605180853660474795039790706205156232050020593688983324761489875850169366956267672205708752138827255548
|
1211631394693926081000810555900921815682519495865336926067740437509009167241416284374315605141731156762798024498076547486375704685576607774477483662092864
|
[
[
10.482228116,
0.011470753,
0.000665187
],
[
-0.008305648,
12.062409338,
0.005372685
],
[
-1.722338884,
0.000045457,
11.206642252
]
] |
[
[
3.52216,
0.00752,
8.35552
],
[
8.76034,
3.03971,
8.35701
],
[
8.75763,
9.06092,
8.35485
],
[
5.22716,
6.0374,
2.85076
],
[
5.23269,
0.00471,
2.85889
],
[
-0.01171,
3.01849,
2.85944
],
[
-0.01623,
9.04067,
2.86087
],
[
6.97705,
3.03311,
2.75891
],
[
6.96842,
9.04773,
2.76041
],
[
1.74947,
0.00486,
2.75809
],
[
1.7469,
6.03061,
2.7762
],
[
1.83005,
3.1052,
8.44944
],
[
1.81149,
8.94985,
8.45478
],
[
7.00977,
0.00842,
8.44495
],
[
6.90528,
6.04877,
8.45384
],
[
8.73466,
0.026,
2.55905
],
[
8.71955,
6.04177,
2.55374
],
[
3.50035,
3.04903,
2.56618
],
[
3.5112,
9.04815,
2.56609
],
[
0.03752,
0.0001,
8.64029
],
[
0.03405,
6.04615,
8.64415
],
[
5.24364,
3.03333,
8.64209
],
[
5.26804,
9.03891,
8.64469
],
[
-0.00494,
5.05814,
-0.00924
],
[
-0.00411,
11.07407,
0.00451
],
[
5.25113,
2.03933,
0.00425
],
[
5.22671,
8.03048,
-0.01028
],
[
1.81266,
5.0278,
11.18004
],
[
1.75992,
11.03721,
11.20573
],
[
6.99539,
2.01026,
11.1927
],
[
6.9872,
8.03807,
11.20948
],
[
6.98095,
5.03231,
-0.01159
],
[
7.00351,
11.03078,
0.00294
],
[
1.77156,
2.00444,
0.00384
],
[
1.77332,
8.02282,
0.01319
],
[
1.73046,
2.9924,
5.48005
],
[
1.73101,
9.0365,
5.48808
],
[
6.97946,
6.01657,
5.47293
],
[
6.9656,
12.04567,
5.49494
],
[
7.01814,
3.0084,
5.70734
],
[
7.0108,
9.02694,
5.70731
],
[
1.82093,
5.9992,
5.80486
],
[
1.7736,
12.04496,
5.72152
],
[
-0.87251,
1.52882,
5.60838
],
[
-0.85605,
7.55616,
5.60644
],
[
4.37501,
4.58545,
5.67797
],
[
4.37003,
10.56964,
5.59909
],
[
-0.85414,
4.50255,
5.60057
],
[
-0.88188,
10.53028,
5.61232
],
[
4.3819,
1.50129,
5.59019
],
[
4.35299,
7.47734,
5.68649
],
[
3.54281,
3.00748,
4.44811
],
[
3.52115,
9.02922,
4.45321
],
[
8.74161,
6.02405,
4.45407
],
[
8.769,
12.05509,
4.45616
],
[
5.22168,
2.99092,
6.76558
],
[
5.2224,
9.02139,
6.76517
],
[
-0.01249,
6.00828,
6.76607
],
[
-0.0169,
12.03519,
6.75767
],
[
3.50619,
0.04477,
4.47389
],
[
3.50059,
6.08046,
4.47441
],
[
8.73545,
3.06137,
4.46601
],
[
8.73219,
9.09087,
4.47159
],
[
5.25618,
0.04471,
6.73962
],
[
5.34795,
6.04812,
6.64159
],
[
0.01624,
3.05086,
6.74236
],
[
0.02205,
9.07814,
6.73719
],
[
0.84474,
1.4954,
4.50332
],
[
0.81165,
7.51768,
4.49784
],
[
6.04014,
4.48725,
4.48357
],
[
6.06245,
10.52365,
4.47545
],
[
7.93697,
1.48376,
6.73769
],
[
7.93682,
7.51913,
6.73085
],
[
2.62954,
4.3882,
6.60394
],
[
2.66957,
10.51256,
6.72743
],
[
6.1586,
1.5112,
4.46338
],
[
6.14973,
7.55312,
4.4675
],
[
0.91179,
4.51281,
4.48141
],
[
0.94901,
10.49442,
4.51514
],
[
2.59105,
1.51383,
6.7282
],
[
2.53601,
7.69321,
6.59643
],
[
7.84262,
4.52942,
6.73769
],
[
7.83954,
10.55813,
6.7433
],
[
-0.00252,
3.03648,
0.00309
],
[
-0.00496,
9.06017,
0.00776
],
[
5.23417,
0.02748,
0.0012
],
[
5.25494,
6.06176,
0.09343
],
[
8.76951,
1.79165,
1.86387
],
[
8.76751,
7.82111,
1.86417
],
[
3.52444,
4.79741,
1.83203
],
[
3.52131,
10.83375,
1.8732
],
[
-0.00786,
1.79896,
9.30833
],
[
-0.03511,
7.81084,
9.32987
],
[
5.2491,
4.80609,
9.40906
],
[
5.21788,
10.81528,
9.31741
],
[
1.92565,
2.16768,
1.90629
],
[
1.92458,
8.20387,
1.88983
],
[
7.17988,
5.19384,
1.83853
],
[
7.16212,
11.22206,
1.89909
],
[
6.81221,
2.18267,
9.3331
],
[
6.8272,
8.21739,
9.33931
],
[
1.54167,
5.14379,
9.3787
],
[
1.58258,
11.19873,
9.33392
],
[
5.01462,
2.09866,
1.86181
],
[
4.99852,
8.13825,
1.82447
],
[
-0.22763,
5.11044,
1.86544
],
[
-0.22521,
11.1392,
1.91016
],
[
3.75075,
2.09998,
9.34385
],
[
3.71658,
8.17284,
9.41452
],
[
8.97621,
5.15588,
9.34002
],
[
8.96906,
11.15949,
9.3175
],
[
1.75051,
0.01792,
0.23738
],
[
1.72814,
6.05965,
0.24422
],
[
6.96574,
3.05695,
0.23526
],
[
6.97461,
9.06114,
0.24235
],
[
6.9954,
6.04838,
10.98227
],
[
7.01243,
0.03268,
10.97926
],
[
1.78671,
3.03765,
10.98019
],
[
1.78464,
9.05009,
10.98205
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__file1_6"
] | null |
data/MD/7584/MD_7519239647852752204407584.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "2", "NSW": "100", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LORBIT": "11", "#NEDOS": "602", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 6 0", "#LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7519239647852752204407584844983913291330128349922361300210062915748359303050463894876537241136972052855744557493565452475523707850886131828309278613706294", "id": "MD_7519239647852752204407584"}
|
PO_1119282093295386012458458
|
11192820932953860124584585624419667533460003957730466874054100877452885339965005216741141463020935734183662835481024814126475050665701149511140946484023344
| 2025-04-16T16:28:43
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.152123
|
[
[
0.037888,
1.037072,
-0.004929
],
[
0.049289,
0.016016,
0.024626
],
[
-0.006797,
0.077633,
0.014605
],
[
0.011062,
0.011845,
-0.056549
],
[
0.006152,
-0.008697,
0.00866
],
[
-0.014204,
-0.004909,
0.008141
],
[
-0.001188,
-0.044457,
0.006784
],
[
-0.002907,
0.013462,
0.08025
],
[
0.013325,
-0.019323,
-0.000452
],
[
0.020668,
-0.004982,
-0.006316
],
[
-0.0614,
0.041815,
-0.067777
],
[
-0.023645,
-0.002888,
-0.026385
],
[
0.012505,
-0.000252,
0.009779
],
[
0.017927,
0.001951,
0.009299
],
[
-0.001524,
-0.013985,
0.002998
],
[
-0.11323,
0.058764,
-0.05773
],
[
0.025007,
-0.096716,
0.01206
],
[
0.059567,
-0.010114,
-0.045503
],
[
-0.020701,
0.006715,
0.054511
],
[
0.026327,
-0.036002,
-0.013325
],
[
-0.016014,
-0.055544,
0.000256
],
[
-0.007712,
0.066541,
0.009717
],
[
-0.006191,
0.026926,
0.009359
],
[
0.053143,
-0.026752,
-0.008179
],
[
-0.008841,
-0.040864,
0.028011
],
[
0.112258,
0.040227,
0.030133
],
[
-0.111833,
-0.047648,
-0.019753
],
[
-0.020675,
-0.010029,
-0.011232
],
[
-0.011765,
0.010577,
-0.016595
],
[
-0.007591,
0.004347,
-0.004673
],
[
-0.038637,
-0.022298,
-0.03666
],
[
-0.010466,
-0.001188,
-0.028339
],
[
0.002803,
-0.08541,
0.006664
],
[
-0.000457,
0.020426,
-0.03034
],
[
-0.014408,
-0.002257,
-0.003903
],
[
0.131821,
-0.046179,
-0.026104
],
[
0.04709,
-0.033849,
0.01349
],
[
0.006977,
-0.002324,
-0.018484
],
[
0.058781,
0.041359,
-0.019508
],
[
0.017706,
-0.063833,
0.068793
],
[
-0.010555,
0.003416,
-0.045533
],
[
0.000595,
0.001516,
0.059811
],
[
-0.035179,
-0.008666,
-0.056895
],
[
0.001193,
-0.047864,
0.009989
],
[
0.037186,
-0.019573,
-0.00195
],
[
0.018277,
-0.03175,
-0.011649
],
[
-0.024231,
0.023614,
-0.019678
],
[
0.00296,
-0.022672,
-0.040725
],
[
-0.029851,
-0.025117,
-0.004696
],
[
0.101355,
0.001772,
-0.062549
],
[
0.013856,
-0.012827,
0.036323
],
[
0.021868,
0.018754,
-0.01193
],
[
-0.033418,
-0.087375,
0.027097
],
[
-0.070493,
0.059328,
-0.022943
],
[
-0.012411,
-0.070296,
-0.052118
],
[
-0.005114,
-0.015028,
0.070768
],
[
-0.066316,
0.020739,
-0.087425
],
[
-0.004218,
0.010086,
0.044736
],
[
-0.075617,
0.00478,
-0.062158
],
[
0.034561,
0.108289,
-0.018414
],
[
0.031186,
-0.119722,
-0.058056
],
[
0.002694,
-0.082687,
-0.00076
],
[
-0.167169,
-0.098972,
0.079118
],
[
0.018093,
0.013119,
0.064682
],
[
0.073694,
0.041571,
0.031896
],
[
0.021987,
-0.029481,
-0.02527
],
[
0.044913,
-0.038494,
0.035735
],
[
0.003945,
0.058261,
0.079929
],
[
0.021526,
-0.040104,
0.009358
],
[
-0.005769,
0.018906,
0.032785
],
[
0.035131,
-0.048283,
0.07109
],
[
0.011799,
0.023631,
-0.050601
],
[
0.005654,
-0.104167,
0.075662
],
[
-0.081065,
-0.017811,
0.019126
],
[
-0.026433,
-0.026513,
0.002784
],
[
0.106738,
-0.033118,
0.07208
],
[
0.043955,
-0.16917,
0.101515
],
[
0.029025,
0.078394,
0.077368
],
[
0.001858,
0.006035,
-0.022022
],
[
0.108321,
0.058376,
0.042302
],
[
-0.074712,
-0.049011,
0.020881
],
[
-0.028903,
-0.041682,
-0.016194
],
[
-0.02509,
-0.025214,
-0.014447
],
[
0.023271,
0.12127,
-0.041858
],
[
0.039212,
-0.064383,
-0.040695
],
[
0.029705,
0.095327,
-0.040069
],
[
0.003525,
-0.149347,
-0.011003
],
[
-0.08028,
0.146671,
-0.063959
],
[
0.09162,
-0.124594,
-0.037381
],
[
-0.024035,
-0.030046,
-0.039899
],
[
0.001798,
0.038558,
0.010201
],
[
-0.019795,
-0.004799,
-0.028357
],
[
-0.028641,
-0.106785,
-0.019476
],
[
-0.007295,
0.133707,
-0.083432
],
[
-0.003522,
-0.073018,
-0.028612
],
[
-0.035295,
-0.036224,
0.063831
],
[
-0.014572,
0.026145,
0.002673
],
[
-0.000874,
0.030179,
0.082808
],
[
0.011283,
-0.001723,
-0.103087
],
[
-0.031588,
-0.01596,
0.034842
],
[
0.043292,
-0.005663,
-0.022618
],
[
-0.019276,
0.085493,
-0.023814
],
[
-0.075474,
0.031414,
-0.022134
],
[
0.007909,
0.023655,
-0.064719
],
[
0.034985,
-0.021576,
0.036084
],
[
-0.073975,
-0.018244,
-0.040087
],
[
0.017143,
-0.030069,
0.094337
],
[
-0.168232,
0.062537,
0.036006
],
[
-0.057482,
-0.151805,
0.016511
],
[
0.032494,
0.075471,
0.012043
],
[
0.078165,
-0.116364,
0.047441
]
] |
[] | null | null | null | null | null | null | 1.037776
| 0.084714
| null |
CO_1041215620450906287277925
|
10412156204509062872779253349492503709181205657292799075617365572573144080248614039760612333816140087137390580630905721337061085750284182990020197852711160
|
4306762891791768712956764624362908869815266547287444271926544014149765111884494481178618383512525072842093964682023612531921709323323253535705152390995405
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17666,
2.87706,
7.07222
],
[
2.27446,
6.62284,
6.99813
],
[
2.24725,
9.94598,
6.99928
],
[
6.96396,
2.27135,
3.67071
],
[
6.98429,
5.2597,
3.66925
],
[
7.00302,
8.27257,
3.6643
],
[
6.97448,
11.25499,
3.67241
],
[
6.83705,
0.77191,
8.9477
],
[
6.84197,
3.7501,
8.95031
],
[
6.9157,
6.764,
8.97855
],
[
6.88277,
9.77833,
8.96892
],
[
2.328,
2.26504,
1.62561
],
[
2.36764,
5.26507,
1.63385
],
[
2.38285,
8.26633,
1.63878
],
[
2.35573,
11.26184,
1.63692
],
[
5.14005,
0.73039,
6.53088
],
[
5.15361,
3.80645,
6.54341
],
[
5.25931,
6.78513,
6.48923
],
[
5.18682,
9.73338,
6.54535
],
[
3.99168,
2.25567,
4.09982
],
[
3.98545,
5.25444,
4.16087
],
[
3.99954,
8.28209,
4.15819
],
[
3.98553,
11.27767,
4.14537
],
[
0.57763,
0.72554,
9.43807
],
[
0.53932,
3.79616,
9.4655
],
[
0.69161,
6.78018,
9.49073
],
[
0.5806,
9.74697,
9.47106
],
[
8.60529,
2.26367,
1.14955
],
[
8.63266,
5.26193,
1.17879
],
[
8.65408,
8.26462,
1.18556
],
[
8.61464,
11.27709,
1.16076
],
[
0.75403,
0.74165,
4.2081
],
[
0.76009,
3.75523,
4.2047
],
[
0.77863,
6.76348,
4.1967
],
[
0.76842,
9.78365,
4.22076
],
[
8.41665,
2.24664,
6.38793
],
[
8.54718,
5.25854,
6.40382
],
[
8.54689,
8.26636,
6.40984
],
[
8.51803,
11.28022,
6.40492
],
[
5.3984,
0.75114,
1.12183
],
[
5.36719,
3.7785,
1.07893
],
[
5.4092,
6.76603,
1.14381
],
[
5.3749,
9.76341,
1.06903
],
[
3.85813,
2.24816,
9.57655
],
[
3.88745,
5.26603,
9.5296
],
[
3.91095,
8.26139,
9.51986
],
[
3.83845,
11.28825,
9.50702
],
[
2.61372,
0.76355,
3.55518
],
[
2.59986,
3.76104,
3.56869
],
[
2.70052,
6.76411,
3.52202
],
[
2.60528,
9.77079,
3.5719
],
[
6.42865,
2.26693,
6.9418
],
[
6.51532,
5.19721,
7.02532
],
[
6.54703,
8.32993,
7.04292
],
[
6.44464,
11.25158,
6.95463
],
[
7.31483,
0.76709,
1.81216
],
[
7.22389,
3.76392,
1.73531
],
[
7.3291,
6.76418,
1.75045
],
[
7.24087,
9.77055,
1.71248
],
[
1.86624,
2.29346,
9.19895
],
[
2.0409,
5.27739,
8.99861
],
[
2.07964,
8.25077,
8.91546
],
[
1.89636,
11.15634,
9.0514
],
[
3.53372,
0.75078,
0.26991
],
[
3.62435,
3.84157,
0.25905
],
[
3.59244,
6.77411,
0.13724
],
[
3.63926,
9.69198,
0.24026
],
[
5.6932,
2.32847,
10.42226
],
[
5.65111,
5.21274,
10.35988
],
[
5.67239,
8.31313,
10.35746
],
[
5.69915,
11.20475,
10.40524
],
[
8.23702,
0.7762,
4.97714
],
[
8.24301,
3.73855,
5.01639
],
[
8.1963,
6.75313,
5.03328
],
[
8.26034,
9.776,
5.00058
],
[
1.0364,
2.22832,
5.32592
],
[
1.12269,
5.14949,
5.51687
],
[
1.14043,
8.34919,
5.53739
],
[
1.08878,
11.26295,
5.41426
],
[
4.48767,
0.78073,
8.31132
],
[
4.41047,
3.79895,
8.3236
],
[
4.42084,
6.75922,
8.40665
],
[
4.45589,
9.71303,
8.32686
],
[
4.81393,
2.36603,
2.29589
],
[
4.83806,
5.17815,
2.27957
],
[
4.84509,
8.35658,
2.27427
],
[
4.82214,
11.16017,
2.29908
],
[
8.96543,
0.84151,
7.60796
],
[
9.08441,
3.68551,
7.64323
],
[
9.10259,
6.73705,
7.62312
],
[
9.12778,
9.79745,
7.6651
],
[
0.23862,
2.27568,
3.04455
],
[
0.21631,
5.1625,
3.00982
],
[
0.21906,
8.36884,
3.02
],
[
0.2389,
11.2467,
3.05993
],
[
0.75888,
0.75955,
0.77717
],
[
0.77817,
3.76749,
0.72258
],
[
0.80762,
6.76594,
0.80286
],
[
0.8066,
9.7708,
0.7198
],
[
8.36874,
2.25472,
9.86263
],
[
8.45747,
5.21785,
9.83527
],
[
8.50192,
8.31324,
9.83444
],
[
8.40636,
11.30678,
9.83986
],
[
5.411,
0.74268,
4.59155
],
[
5.4312,
3.79573,
4.63579
],
[
5.42345,
6.77656,
4.51987
],
[
5.44295,
9.74018,
4.63957
],
[
4.06114,
2.25185,
6.09238
],
[
3.88464,
5.17389,
6.13516
],
[
3.86253,
8.34907,
6.1489
],
[
3.98902,
11.2268,
6.14405
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__01_4"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_5797270031662460994227974
|
5797270031662460994227974220626399111650947864213714656461948442402877606249226460443615529586028442613920274138495190975464492249300393213406856757567898
| 2025-04-16T16:09:45
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.824894
|
[
[
-0.002159,
0.003787,
0.00031
],
[
-0.075901,
0.135773,
-0.005193
],
[
-0.001838,
-0.00438,
0.001446
],
[
-0.006228,
0.003569,
-0.005567
],
[
0.001204,
-0.005797,
0.002134
],
[
0.000313,
-0.002216,
-0.001866
],
[
-0.001606,
-0.002887,
0.000992
],
[
-0.001436,
0.002207,
0.002057
],
[
0.00201,
-0.004441,
0.000665
],
[
0.001622,
0.000608,
0.004791
],
[
0.00306,
-0.000008,
-0.003436
],
[
-0.000945,
0.001125,
0.003054
],
[
0.001816,
0.008697,
-0.00024
],
[
-0.001108,
-0.002086,
0.000509
],
[
0.00028,
0.000484,
-0.003288
],
[
0.000151,
0.003642,
0.00595
],
[
0.003149,
-0.006245,
-0.000327
],
[
-0.007352,
0.001015,
-0.004198
],
[
-0.000441,
-0.000853,
0.002138
],
[
0.005202,
-0.001943,
-0.001142
],
[
0.002527,
-0.00043,
0.001656
],
[
0.004374,
-0.001194,
-0.003391
],
[
-0.00017,
-0.00507,
-0.000867
],
[
-0.002175,
-0.00435,
0.000275
],
[
0.000881,
0.006059,
-0.001223
],
[
-0.000385,
0.002379,
-0.001821
],
[
0.001491,
-0.011804,
0.002482
],
[
-0.002318,
0.005872,
-0.003091
],
[
-0.001311,
-0.006104,
-0.005016
],
[
0.002304,
-0.002669,
0.001093
],
[
0.000416,
-0.003146,
0.002186
],
[
0.005763,
-0.006212,
0.004761
],
[
-0.002363,
0.002758,
-0.000026
],
[
-0.00239,
-0.002045,
-0.002168
],
[
-0.008567,
0.001122,
0.002917
],
[
-0.000047,
-0.001713,
-0.001106
],
[
0.000424,
0.000983,
-0.014473
],
[
0.001807,
-0.000405,
-0.001685
],
[
0.00206,
-0.001126,
0.000503
],
[
0.002296,
0.000607,
-0.000935
],
[
-0.002111,
-0.000293,
-0.00311
],
[
0.001402,
0.000432,
0.005459
],
[
0.000675,
-0.003373,
0.002227
],
[
-0.000289,
-0.002419,
0.000189
],
[
0.002551,
0.004792,
0.000165
],
[
0.000895,
-0.000244,
-0.0009
],
[
-0.003915,
-0.001405,
0.003861
],
[
0.001206,
0.001323,
0.001359
],
[
0.001325,
-0.000284,
0.003575
],
[
-0.000305,
0.000183,
-0.002559
],
[
0.000981,
-0.006047,
0.003868
],
[
-0.000614,
-0.001042,
-0.003189
],
[
-0.003771,
0.00055,
-0.000045
],
[
-0.000334,
0.000831,
-0.000633
],
[
0.000595,
0.000815,
-0.003151
],
[
-0.000486,
-0.003821,
-0.001854
],
[
-0.001046,
-0.002202,
0.005428
],
[
-0.002286,
0.002326,
0.00338
],
[
0.002901,
-0.000941,
0.002945
],
[
0.001514,
-0.00237,
-0.002807
],
[
-0.000741,
0.000853,
0.004191
],
[
-0.000302,
0.000793,
0.000906
],
[
0.000647,
0.00088,
-0.002011
],
[
-0.000512,
-0.0039,
-0.002239
],
[
0.001777,
-0.004003,
-0.004049
],
[
-0.000794,
0.000426,
0.001844
],
[
0.010324,
-0.000058,
0.00376
],
[
0.001534,
-0.001905,
0.000736
],
[
-0.003572,
0.001213,
-0.001261
],
[
0.00001,
-0.001616,
-0.000905
],
[
-0.001514,
-0.004523,
0.000364
],
[
-0.00169,
-0.001473,
0.001544
],
[
0.000166,
0.002973,
-0.000935
],
[
-0.000748,
-0.005892,
-0.005892
],
[
0.00561,
-0.001921,
0.002005
],
[
-0.000748,
-0.000208,
-0.005314
],
[
-0.001579,
0.000301,
0.000927
],
[
-0.001774,
-0.000974,
0.002135
],
[
0.00465,
-0.004958,
0.00161
],
[
0.000991,
-0.001388,
-0.001468
],
[
-0.004557,
0.008431,
-0.005257
],
[
0.000587,
0.000352,
0.000258
],
[
-0.00016,
0.000286,
0.002311
],
[
-0.000272,
-0.000787,
-0.007748
],
[
0.001609,
0.00172,
0.008807
],
[
0.00368,
0.001926,
0.000142
],
[
0.015548,
-0.003321,
0.009969
],
[
-0.000511,
-0.002034,
-0.002521
],
[
0.00286,
-0.000142,
0.001326
],
[
-0.012951,
-0.000023,
-0.0001
],
[
0.007309,
-0.007978,
0.000801
],
[
0.003879,
-0.002996,
-0.00315
],
[
-0.007023,
0.00564,
0.00168
],
[
0.014069,
-0.007461,
0.004394
],
[
-0.003265,
-0.002122,
0.001074
],
[
-0.002777,
-0.002122,
-0.001157
],
[
0.001585,
0.001976,
0.001722
],
[
0.002655,
-0.001914,
0.00145
],
[
-0.000107,
-0.003624,
-0.001711
],
[
-0.00426,
-0.005592,
-0.000028
],
[
0.003639,
0.002907,
0.003121
],
[
-0.000288,
0.007864,
0.002041
],
[
0.004646,
-0.015635,
-0.003414
],
[
-0.003498,
0.000915,
-0.001153
],
[
0.00782,
-0.009991,
-0.005065
],
[
-0.004001,
-0.004626,
-0.001396
],
[
0.006808,
0.003941,
0.00009
],
[
-0.001574,
0.00201,
0.000018
],
[
0.008891,
-0.022388,
0.005154
],
[
-0.002558,
0.001238,
-0.003809
],
[
0.001053,
-0.002293,
0.00463
],
[
0.008017,
-0.001469,
-0.003299
],
[
-0.000494,
0.001277,
-0.000571
],
[
0.000053,
-0.001956,
0.002295
],
[
0.004627,
-0.005318,
-0.000465
],
[
0.004139,
0.002769,
0.003502
],
[
0.002519,
-0.002376,
0.000505
],
[
-0.001291,
0.004943,
-0.001871
],
[
0.00856,
-0.007022,
-0.00159
]
] |
[] | null | null | null | null | null | null | 0.155635
| 0.006861
| null |
CO_9741869493126566109967196
|
9741869493126566109967196939775427873424814809725738315860287898539329240276695037431670234110058460982795996105013825372654762292350573282774720262881982
|
7083847234821945329753146380240629886994897655473843138094209816212506800729875997632225403777314721856005767931695194778090763563613944392360942167520298
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.5084,
-0.04081,
8.42047
],
[
2.26744,
7.30893,
8.73527
],
[
8.71354,
3.02032,
8.42594
],
[
8.92993,
9.09696,
8.41935
],
[
5.15243,
6.06701,
2.8175
],
[
5.19063,
0.0379,
2.79834
],
[
-0.01782,
3.01078,
2.82001
],
[
0.03601,
9.06782,
2.83271
],
[
6.93636,
3.06118,
2.75702
],
[
6.99856,
9.10711,
2.81639
],
[
1.77267,
0.00328,
2.71713
],
[
1.67439,
6.04449,
2.71772
],
[
1.82945,
3.12979,
8.47609
],
[
7.02181,
0.01229,
8.4979
],
[
6.77181,
6.14619,
8.51695
],
[
8.72389,
0.04976,
2.54242
],
[
8.64459,
6.06698,
2.51523
],
[
3.46017,
3.03403,
2.55917
],
[
3.49544,
9.07471,
2.62225
],
[
0.09233,
-0.00255,
8.71347
],
[
-0.22544,
5.95423,
8.65845
],
[
5.20328,
3.08314,
8.73087
],
[
5.36116,
9.13488,
8.72319
],
[
-0.13408,
5.00727,
0.0033
],
[
0.01083,
11.13637,
0.00993
],
[
5.20762,
2.04301,
-0.00153
],
[
5.36342,
8.11313,
0.10619
],
[
1.60728,
5.01373,
11.24189
],
[
1.8169,
10.9686,
11.19463
],
[
6.93927,
2.03607,
11.23825
],
[
7.03594,
8.11565,
11.26648
],
[
6.8604,
5.07528,
-0.00569
],
[
6.99794,
11.10253,
0.04767
],
[
1.78698,
1.98987,
-0.01616
],
[
1.79561,
8.05257,
-0.0034
],
[
1.72295,
3.01118,
5.49934
],
[
1.72176,
9.11096,
5.61347
],
[
6.96599,
6.00066,
5.49676
],
[
6.94686,
12.10444,
5.51413
],
[
6.96782,
3.03239,
5.73477
],
[
7.02255,
9.00486,
5.81072
],
[
1.78353,
6.01191,
5.66016
],
[
1.7786,
0.04724,
5.70538
],
[
-0.87157,
1.54276,
5.62662
],
[
-0.82903,
7.55753,
5.5555
],
[
4.3403,
4.59622,
5.70045
],
[
4.3808,
10.62038,
5.61469
],
[
-0.86741,
4.50136,
5.61032
],
[
-0.89539,
10.57273,
5.61908
],
[
4.34558,
1.51098,
5.59396
],
[
4.40499,
7.53814,
5.64963
],
[
3.50815,
3.05613,
4.46511
],
[
3.46863,
9.17887,
4.5437
],
[
8.70107,
6.04434,
4.43467
],
[
8.71773,
12.07218,
4.46336
],
[
5.21084,
3.01831,
6.80701
],
[
5.25788,
9.04409,
6.82514
],
[
0.01731,
6.04966,
6.76128
],
[
0.02231,
12.06671,
6.79095
],
[
3.46319,
0.12423,
4.41802
],
[
3.46845,
6.11028,
4.47281
],
[
8.68805,
3.05686,
4.49167
],
[
8.68513,
9.12122,
4.49218
],
[
5.22617,
12.06503,
6.70581
],
[
5.28068,
6.08541,
6.68743
],
[
0.0087,
3.05896,
6.75308
],
[
0.09319,
9.08925,
6.63572
],
[
0.82633,
1.46791,
4.47036
],
[
0.80906,
7.50437,
4.4273
],
[
6.04343,
4.51365,
4.47996
],
[
5.9522,
10.57593,
4.53362
],
[
7.87052,
1.48165,
6.76545
],
[
7.93648,
7.53954,
6.78571
],
[
2.60143,
4.51844,
6.69084
],
[
2.84061,
10.66618,
6.64128
],
[
6.12293,
1.53016,
4.47133
],
[
6.118,
7.58584,
4.50841
],
[
0.88547,
4.52668,
4.4455
],
[
0.96302,
10.49654,
4.53625
],
[
2.60412,
1.54433,
6.76086
],
[
2.56912,
7.70369,
6.55635
],
[
7.81471,
4.54689,
6.76089
],
[
7.84982,
10.57075,
6.78333
],
[
10.4308,
3.07026,
-0.00994
],
[
0.07121,
9.08938,
0.03352
],
[
5.2324,
0.03251,
0.02917
],
[
5.11466,
6.12413,
0.10016
],
[
8.71858,
1.8285,
1.86601
],
[
8.78731,
7.85781,
1.8951
],
[
3.44862,
4.79733,
1.87319
],
[
3.53353,
10.80604,
1.84718
],
[
0.02495,
1.80166,
9.35981
],
[
0.00879,
7.6841,
9.3617
],
[
5.1027,
4.83121,
9.41782
],
[
5.24502,
10.89639,
9.41576
],
[
1.91675,
2.16077,
1.85414
],
[
2.00664,
8.22683,
1.89886
],
[
7.07285,
5.22482,
1.87495
],
[
7.14098,
11.28411,
1.92174
],
[
6.77189,
2.17959,
9.37198
],
[
6.9592,
8.33229,
9.40337
],
[
1.39202,
5.22624,
9.37515
],
[
1.61691,
11.22605,
9.38699
],
[
4.98042,
2.12978,
1.86074
],
[
5.04871,
8.21281,
1.95683
],
[
-0.30196,
5.07785,
1.86693
],
[
-0.20849,
11.17507,
1.88947
],
[
3.72284,
2.07377,
9.37811
],
[
4.09567,
8.07381,
9.54809
],
[
8.72932,
5.11085,
9.38361
],
[
8.96971,
11.20375,
9.39309
],
[
1.76541,
0.00723,
0.21778
],
[
1.65305,
6.04504,
0.26814
],
[
6.93999,
3.07055,
0.22704
],
[
7.0446,
9.14323,
0.32983
],
[
6.93052,
6.13048,
11.05307
],
[
7.02395,
0.04832,
11.04774
],
[
1.77546,
3.09181,
10.995
],
[
1.88128,
8.98056,
10.99585
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__02_36"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_5800898542773571313211951
|
5800898542773571313211951959224182330371625321574818392231804846710210476474346795807573353192609808963111509891924403066493612850966937481469956303296791
| 2025-04-16T21:13:40
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.883786
|
[
[
0.008382,
-0.046799,
0.023428
],
[
0.016985,
-0.007574,
0.011568
],
[
0.018637,
-0.000149,
0.098493
],
[
0.044592,
0.023084,
0.01478
],
[
0.011688,
-0.047544,
-0.061125
],
[
0.028817,
0.048616,
-0.063017
],
[
0.004071,
0.003505,
-0.082805
],
[
-0.042886,
0.01421,
0.004035
],
[
0.031613,
0.008121,
-0.056283
],
[
0.03763,
0.008,
0.023284
],
[
-0.02623,
0.02532,
-0.033188
],
[
0.009964,
-0.032476,
-0.010283
],
[
0.017225,
-0.013677,
0.059122
],
[
-0.003456,
-0.011562,
0.066207
],
[
-0.020506,
0.016423,
0.050074
],
[
0.007673,
0.031954,
-0.074403
],
[
0.034151,
0.012939,
-0.098321
],
[
-0.033782,
-0.010069,
-0.057294
],
[
-0.020905,
-0.083504,
-0.053923
],
[
0.027285,
0.010379,
0.068235
],
[
0.026263,
-0.169867,
0.028811
],
[
-0.026176,
0.019105,
0.079035
],
[
0.128257,
0.058477,
0.009985
],
[
-0.048007,
-0.068112,
0.071791
],
[
-0.041015,
-0.010244,
0.03407
],
[
0.006689,
-0.003091,
-0.066689
],
[
-0.059387,
0.030492,
0.04103
],
[
-0.026059,
-0.063137,
-0.024844
],
[
-0.062938,
-0.028373,
-0.202517
],
[
-0.026991,
0.024656,
0.060385
],
[
-0.008247,
0.01162,
-0.023973
],
[
0.016083,
-0.030241,
-0.053651
],
[
0.046661,
0.016063,
0.053784
],
[
0.027319,
0.046727,
0.036383
],
[
0.078957,
0.036384,
0.08021
],
[
-0.014854,
0.031705,
-0.016798
],
[
-0.021323,
-0.010958,
0.012317
],
[
0.009485,
0.002183,
0.011546
],
[
0.008199,
0.018622,
0.029898
],
[
0.020341,
0.011397,
0.008594
],
[
0.01688,
-0.034395,
0.025452
],
[
0.040415,
0.022964,
-0.00165
],
[
0.053214,
-0.011308,
-0.017692
],
[
-0.015321,
0.023224,
-0.016528
],
[
-0.02045,
0.036965,
-0.009075
],
[
-0.018239,
0.035782,
0.00872
],
[
-0.088506,
0.050273,
0.031887
],
[
0.004859,
-0.0364,
-0.018993
],
[
-0.021953,
-0.053559,
-0.018176
],
[
-0.034882,
-0.046636,
-0.013742
],
[
-0.025973,
0.009997,
-0.008777
],
[
0.020311,
0.007624,
-0.023534
],
[
0.00333,
0.039552,
0.051891
],
[
-0.058087,
-0.037391,
-0.047823
],
[
-0.086928,
0.081431,
-0.037689
],
[
-0.013011,
0.017697,
0.024074
],
[
0.058668,
0.007331,
0.018747
],
[
0.006202,
0.037169,
-0.01825
],
[
0.04326,
0.066089,
0.027472
],
[
-0.028944,
0.037239,
-0.030848
],
[
0.005079,
-0.003605,
0.045349
],
[
-0.017716,
-0.041255,
0.03465
],
[
-0.035502,
-0.048752,
0.028674
],
[
0.002075,
-0.051867,
-0.028356
],
[
-0.016306,
-0.019998,
-0.039914
],
[
0.006827,
-0.056083,
-0.001205
],
[
0.057789,
-0.031129,
0.058321
],
[
0.007796,
0.00409,
-0.003296
],
[
0.045996,
0.007544,
0.016421
],
[
0.031663,
-0.027032,
-0.050466
],
[
0.003085,
0.02829,
-0.047101
],
[
-0.017438,
-0.003569,
0.008516
],
[
-0.024603,
-0.008847,
0.011456
],
[
-0.016815,
-0.00129,
-0.029627
],
[
0.05258,
-0.001756,
-0.100467
],
[
-0.054419,
0.019295,
-0.035513
],
[
-0.013816,
-0.032707,
0.044559
],
[
-0.045238,
-0.040361,
0.018485
],
[
-0.048257,
0.023853,
-0.009516
],
[
0.042737,
-0.022633,
-0.003359
],
[
0.029072,
0.001178,
-0.02336
],
[
0.033633,
-0.01137,
0.006166
],
[
0.018332,
0.016501,
-0.026708
],
[
0.003901,
0.032063,
-0.007035
],
[
0.030116,
0.00939,
-0.003172
],
[
0.013259,
0.023839,
0.052576
],
[
0.010699,
0.069355,
0.025267
],
[
-0.021079,
-0.052342,
-0.025523
],
[
0.03707,
-0.040951,
0.009492
],
[
0.001878,
-0.083287,
0.005353
],
[
-0.001403,
0.014677,
0.035107
],
[
-0.001854,
-0.065983,
-0.098085
],
[
-0.004184,
0.093233,
0.133484
],
[
-0.030943,
0.000716,
-0.074475
],
[
0.015087,
-0.039012,
-0.056203
],
[
0.040162,
0.000663,
0.044578
],
[
0.042194,
0.024353,
-0.078862
],
[
-0.002149,
-0.001194,
0.054459
],
[
-0.015463,
0.02006,
0.043965
],
[
-0.028778,
0.00754,
-0.027705
],
[
-0.02211,
0.062714,
0.012428
],
[
-0.080598,
0.026327,
-0.002031
],
[
-0.016321,
-0.011919,
0.139977
],
[
-0.005882,
0.032132,
0.087776
],
[
-0.026671,
0.031813,
-0.098373
],
[
-0.027643,
0.031937,
-0.015157
],
[
0.001033,
-0.002024,
0.039482
],
[
0.016229,
-0.060676,
-0.048916
],
[
-0.024645,
-0.051719,
0.140461
],
[
0.052916,
0.033113,
-0.102155
],
[
0.014507,
0.031408,
-0.033878
],
[
0.008235,
-0.009749,
0.007423
],
[
-0.011838,
0.035697,
-0.002259
],
[
-0.01854,
0.017786,
-0.010163
],
[
-0.006176,
-0.011084,
0.016726
],
[
-0.006052,
0.021084,
-0.021009
],
[
-0.00508,
0.023453,
0.026254
],
[
0.005677,
-0.028288,
-0.002801
],
[
-0.001159,
-0.009873,
0.035868
]
] |
[] | null | null | null | null | null | null | 0.213961
| 0.063956
| null |
CO_5919941018773462791467126
|
5919941018773462791467126295262244077598777292673605412547892744231417632187288054696856973972418766744179887276230775736930865306873903040839955123300551
|
451363788535500958520614106783816099594818957923817537282979480434958381958267710677267782743388857026738123629467117148421520742595888313814428827862000
|
[
[
10.45019656,
0.006864466,
0.009222799
],
[
-0.013577299,
12.054717533,
0.002395213
],
[
-1.707984866,
-0.001978682,
11.257789135
]
] |
[
[
3.49279,
-0.08023,
8.4276
],
[
3.45321,
6.12154,
8.42693
],
[
8.74735,
3.02738,
8.43272
],
[
8.83331,
9.06587,
8.44191
],
[
5.21066,
6.03703,
2.83414
],
[
5.20638,
0.0124,
2.82783
],
[
-0.00671,
3.01952,
2.8395
],
[
0.00625,
9.041,
2.8651
],
[
6.95869,
3.02059,
2.76769
],
[
6.94821,
9.03508,
2.75458
],
[
1.74698,
-0.00954,
2.7529
],
[
1.73594,
6.04246,
2.75672
],
[
1.77869,
3.00549,
8.5011
],
[
6.99868,
0.00075,
8.50816
],
[
6.99296,
6.04868,
8.51151
],
[
8.7174,
0.00548,
2.56092
],
[
8.70849,
6.04009,
2.55838
],
[
3.48483,
3.01953,
2.55415
],
[
3.47346,
9.0524,
2.55307
],
[
0.04395,
-0.03095,
8.70973
],
[
0.04495,
6.06542,
8.71086
],
[
5.23967,
3.02232,
8.7164
],
[
5.21341,
9.04761,
8.71313
],
[
0.00851,
5.04859,
-0.00553
],
[
-0.00623,
11.05976,
0.00669
],
[
5.22284,
2.0106,
-0.00023
],
[
5.19161,
8.06539,
-0.01157
],
[
1.75088,
5.00099,
11.25772
],
[
1.74699,
10.99604,
11.24124
],
[
6.97854,
1.99504,
11.25849
],
[
6.97376,
8.03497,
11.25021
],
[
6.97654,
5.01251,
0.00602
],
[
6.98265,
11.0248,
0.02044
],
[
1.76555,
1.97372,
0.00222
],
[
1.78456,
8.02327,
-0.01084
],
[
1.74848,
2.98805,
5.52286
],
[
1.71717,
9.01579,
5.74787
],
[
6.94521,
5.99598,
5.52576
],
[
6.94662,
12.04941,
5.5404
],
[
6.98843,
2.99702,
5.74644
],
[
7.00885,
9.00601,
5.7771
],
[
1.76245,
5.99162,
5.7193
],
[
1.73854,
12.0491,
5.7108
],
[
-0.86082,
1.5308,
5.63751
],
[
-0.86363,
7.53241,
5.60422
],
[
4.36055,
4.55408,
5.64178
],
[
4.37156,
10.54632,
5.59686
],
[
-0.863,
4.4937,
5.63626
],
[
-0.87455,
10.53321,
5.59375
],
[
4.36198,
1.46837,
5.6371
],
[
4.36655,
7.53227,
5.60491
],
[
3.51425,
2.99946,
4.471
],
[
3.50352,
9.06223,
4.46774
],
[
8.74032,
6.02318,
4.47829
],
[
8.73159,
12.01482,
4.48257
],
[
5.22582,
2.99214,
6.79802
],
[
5.21066,
9.03741,
6.79258
],
[
-0.00353,
6.00075,
6.79244
],
[
-0.00868,
12.01085,
6.78886
],
[
3.50157,
0.04767,
4.47373
],
[
3.48873,
6.04438,
4.47098
],
[
8.71456,
3.05202,
4.50149
],
[
8.66176,
9.10218,
4.47787
],
[
5.24115,
0.01219,
6.74757
],
[
5.25542,
6.06168,
6.76398
],
[
0.02238,
3.04329,
6.76304
],
[
-0.05458,
9.08191,
6.66797
],
[
0.84044,
1.4641,
4.48795
],
[
0.82991,
7.51513,
4.51098
],
[
6.06775,
4.49137,
4.49208
],
[
5.94741,
10.5234,
4.53985
],
[
7.89722,
1.47319,
6.77966
],
[
7.9027,
7.51248,
6.77636
],
[
2.6641,
4.48716,
6.77706
],
[
2.80896,
10.5668,
6.63147
],
[
6.15355,
1.49827,
4.48764
],
[
6.13198,
7.53647,
4.49113
],
[
0.91654,
4.51695,
4.48503
],
[
0.91656,
10.52865,
4.5171
],
[
2.59071,
1.49744,
6.77565
],
[
2.64132,
7.49297,
6.68875
],
[
7.81673,
4.52122,
6.78417
],
[
7.80342,
10.54909,
6.77737
],
[
-0.00928,
3.03998,
-0.00036
],
[
-0.01438,
9.08006,
0.00366
],
[
5.23351,
0.02261,
0.0121
],
[
5.20541,
6.04323,
0.011
],
[
8.74844,
1.78553,
1.87986
],
[
8.74287,
7.81674,
1.87175
],
[
3.51819,
4.79656,
1.8705
],
[
3.5125,
10.82727,
1.86949
],
[
-0.01549,
1.76898,
9.39781
],
[
-0.06502,
7.76731,
9.43432
],
[
5.18884,
4.80525,
9.39589
],
[
5.21982,
10.82344,
9.41183
],
[
1.92056,
2.16673,
1.87186
],
[
1.90882,
8.19192,
1.88858
],
[
7.1482,
5.1887,
1.87494
],
[
7.13691,
11.20906,
1.89833
],
[
6.8141,
2.17568,
9.39032
],
[
6.82328,
8.22426,
9.38217
],
[
1.58392,
5.16273,
9.38988
],
[
1.57914,
11.2718,
9.42228
],
[
5.00003,
2.09745,
1.86435
],
[
4.99651,
8.11711,
1.88541
],
[
-0.22508,
5.10891,
1.86756
],
[
-0.23435,
11.12853,
1.876
],
[
3.73901,
2.06924,
9.39318
],
[
3.78902,
8.10481,
9.43906
],
[
8.96775,
5.11646,
9.40514
],
[
8.93916,
11.15624,
9.40986
],
[
1.72726,
0.0226,
0.24768
],
[
1.74497,
6.04002,
0.24898
],
[
6.96696,
3.04018,
0.23403
],
[
6.96466,
9.07783,
0.25497
],
[
6.99142,
6.05859,
11.02773
],
[
6.99333,
0.0294,
11.04229
],
[
1.7706,
3.03338,
11.02945
],
[
1.76429,
9.05861,
11.10638
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__file2_12"
] | null |
data/MD/3016/MD_5125205270919755742423016.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "accuarte", "IBRION": "2", "NSW": "41", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LORBIT": "11", "#NEDOS": "602", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 6 0", "#LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "5125205270919755742423016841576408864889331221185388880337291879636261274487333688260031072892884316526167704362023667592618457752277533488201059105727751", "id": "MD_5125205270919755742423016"}
|
PO_1129595759446471554113350
|
11295957594464715541133503054456731007665342338856616313398224197765872314344365197953069273416376689121259940939090639218101275125828236623417577418425087
| 2025-04-16T21:56:50
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.958385
|
[
[
0.002517,
0.022671,
0.00127
],
[
-0.000084,
-0.008636,
0.006256
],
[
-0.004548,
-0.001184,
-0.007115
],
[
-0.008363,
0.005412,
-0.008155
],
[
0.006195,
0.000973,
0.010147
],
[
0.004176,
0.001633,
0.001093
],
[
-0.004885,
0.005495,
0.004318
],
[
0.006626,
0.007529,
-0.007865
],
[
-0.004473,
-0.003523,
-0.007735
],
[
0.010421,
0.004072,
0.001327
],
[
-0.003671,
0.006838,
-0.001222
],
[
-0.006485,
-0.000338,
0.004416
],
[
-0.005081,
0.003941,
-0.011407
],
[
-0.004101,
0.008184,
-0.001556
],
[
0.000351,
-0.007457,
-0.000439
],
[
0.001632,
-0.004889,
-0.001022
],
[
-0.007502,
-0.003507,
0.000049
],
[
-0.013325,
0.011734,
-0.011653
],
[
-0.000208,
-0.007714,
0.001652
],
[
0.001045,
-0.009074,
-0.003753
],
[
0.012351,
0.004516,
-0.006601
],
[
0.005795,
-0.006242,
-0.003651
],
[
-0.002651,
0.011271,
0.000807
],
[
-0.009206,
-0.005484,
0.007458
],
[
-0.00288,
0.000031,
0.002914
],
[
-0.001362,
-0.000842,
-0.002331
],
[
-0.005364,
-0.004386,
0.012091
],
[
0.001456,
0.003359,
0.00856
],
[
-0.010489,
0.003444,
-0.014883
],
[
-0.00681,
-0.003341,
-0.001037
],
[
0.003141,
-0.008624,
0.012801
],
[
-0.006609,
-0.010902,
0.016942
],
[
-0.007643,
0.004706,
-0.012287
],
[
-0.017709,
0.003967,
-0.003802
],
[
0.002648,
-0.003665,
0.019889
],
[
-0.001211,
-0.004807,
-0.008902
],
[
0.004883,
-0.000864,
-0.006468
],
[
-0.003445,
-0.007625,
0.00509
],
[
-0.007011,
0.000148,
0.002789
],
[
0.001082,
-0.002837,
-0.007974
],
[
0.005255,
-0.010534,
0.006902
],
[
0.005781,
0.013216,
0.005298
],
[
0.001542,
0.001603,
-0.00585
],
[
-0.005972,
0.004516,
-0.006645
],
[
0.010207,
0.007007,
-0.002773
],
[
-0.002025,
0.004591,
-0.006523
],
[
0.01187,
0.004418,
0.007549
],
[
0.004474,
-0.00382,
0.003043
],
[
0.003544,
-0.001467,
-0.002201
],
[
0.005395,
-0.008646,
-0.002722
],
[
-0.000371,
-0.004228,
0.00752
],
[
0.004043,
-0.006276,
-0.003414
],
[
-0.006884,
-0.039222,
0.005051
],
[
0.007123,
0.002555,
0.011944
],
[
-0.002092,
0.001751,
0.004679
],
[
-0.003101,
-0.001678,
-0.012566
],
[
-0.015873,
0.02477,
-0.006332
],
[
-0.007841,
0.008486,
-0.004162
],
[
-0.003501,
-0.00653,
-0.016491
],
[
0.01439,
-0.022484,
0.004992
],
[
-0.004859,
-0.00892,
0.000459
],
[
-0.001505,
0.000091,
-0.006583
],
[
0.011462,
0.004558,
-0.001615
],
[
0.007123,
0.037208,
0.021177
],
[
-0.002765,
0.001584,
0.013156
],
[
-0.008221,
0.008108,
0.003634
],
[
0.002024,
0.004336,
-0.003869
],
[
0.012342,
-0.007062,
0.000945
],
[
-0.003109,
0.003049,
0.006934
],
[
0.007941,
-0.002599,
0.011177
],
[
-0.011595,
0.000385,
0.011222
],
[
0.001255,
-0.005205,
-0.002232
],
[
-0.003291,
0.00569,
0.003139
],
[
-0.00499,
-0.0023,
-0.004908
],
[
0.003888,
0.002129,
-0.004417
],
[
-0.001042,
-0.002264,
-0.004791
],
[
0.016456,
-0.000954,
0.000334
],
[
-0.002573,
0.004859,
0.005779
],
[
0.006774,
0.003814,
-0.000273
],
[
-0.001252,
-0.001402,
-0.007736
],
[
-0.01526,
0.00137,
0.02004
],
[
-0.007171,
-0.011145,
0.002625
],
[
0.005457,
-0.001927,
-0.003643
],
[
-0.000445,
-0.000891,
-0.008279
],
[
0.001338,
0.003347,
-0.003672
],
[
0.002524,
0.001534,
-0.013299
],
[
0.0012,
0.007042,
-0.000189
],
[
0.010139,
-0.011683,
-0.004857
],
[
0.01479,
0.001209,
0.007604
],
[
0.010702,
0.004418,
0.004576
],
[
0.0024,
-0.000782,
-0.003658
],
[
-0.003937,
0.007707,
0.001386
],
[
0.001592,
0.001911,
-0.01561
],
[
-0.001454,
-0.006217,
-0.001237
],
[
-0.007656,
-0.004207,
-0.002757
],
[
-0.009792,
0.002544,
0.001182
],
[
0.015839,
-0.004433,
-0.015289
],
[
-0.003737,
-0.00414,
0.01481
],
[
-0.008208,
0.000101,
0.006695
],
[
-0.002682,
-0.008527,
0.001478
],
[
0.002936,
-0.017004,
0.00019
],
[
0.003876,
0.003357,
0.005418
],
[
-0.003776,
-0.000335,
-0.001648
],
[
-0.009072,
-0.015791,
-0.003973
],
[
0.009409,
0.010593,
-0.006359
],
[
-0.004319,
0.000874,
0.004577
],
[
-0.000411,
0.00086,
-0.005168
],
[
-0.00513,
0.006456,
0.00208
],
[
-0.002385,
0.006985,
-0.001255
],
[
-0.006359,
-0.004581,
0.003219
],
[
-0.000928,
-0.014887,
-0.004367
],
[
0.001138,
-0.004375,
0.000678
],
[
0.008501,
0.010549,
-0.004882
],
[
0.011747,
-0.009815,
0.012391
],
[
0.014246,
0.008471,
-0.002893
],
[
0.003858,
0.004826,
0.006167
],
[
0.000344,
0.006238,
-0.009982
],
[
-0.007429,
0.01181,
0.000294
],
[
0.008883,
0.001421,
-0.001238
]
] |
[] | null | null | null | null | null | null | 0.043401
| 0.011872
| null |
CO_6954697495381844969451245
|
6954697495381844969451245394904051529165530729060649892289599217474764999259986342945098011076785960429180611421514738514602042896022820093763029960850854
|
9936110230484349165667475996919889027654956315771068226454735601992944691249936917625250303859645642952306157926411811665577415738104931237160985475131644
|
[
[
10.446153476,
-0.010806046,
0.011236516
],
[
-0.034041588,
12.079458233,
-0.002810185
],
[
-1.704937868,
-0.003895791,
11.245747355
]
] |
[
[
3.48124,
-0.13615,
8.40246
],
[
3.43206,
6.13257,
8.41233
],
[
8.74601,
3.01053,
8.44438
],
[
8.86572,
9.06617,
8.4555
],
[
5.19245,
6.02761,
2.80835
],
[
5.19147,
0.01324,
2.78861
],
[
-0.01882,
3.02577,
2.81977
],
[
-0.00508,
9.06165,
2.86927
],
[
6.95533,
3.02692,
2.76411
],
[
6.94319,
9.04479,
2.77552
],
[
1.72942,
0.00137,
2.72804
],
[
1.72231,
6.03849,
2.74827
],
[
1.79247,
2.98839,
8.49112
],
[
7.00129,
-0.02679,
8.50196
],
[
6.97227,
6.06022,
8.505
],
[
8.71032,
0.0114,
2.53675
],
[
8.6948,
6.03681,
2.52786
],
[
3.47629,
3.00638,
2.552
],
[
3.46218,
9.0624,
2.57563
],
[
0.05689,
-0.0394,
8.70425
],
[
0.03626,
6.06184,
8.70069
],
[
5.21574,
3.01382,
8.71866
],
[
5.22739,
9.05124,
8.74027
],
[
-0.01723,
5.04783,
-0.01952
],
[
-0.04078,
11.08342,
0.00475
],
[
5.2175,
1.98604,
-0.00693
],
[
5.18397,
8.07297,
0.01491
],
[
1.72616,
4.98399,
11.24269
],
[
1.69393,
10.98938,
11.23293
],
[
6.95258,
1.99553,
11.23541
],
[
6.98578,
8.05018,
11.24572
],
[
6.9469,
5.02101,
-0.0114
],
[
6.95877,
11.03833,
0.03241
],
[
1.77008,
1.97869,
-0.0079
],
[
1.79496,
8.02333,
0.01152
],
[
1.72466,
3.00342,
5.51439
],
[
1.6868,
9.03382,
5.76232
],
[
6.94127,
5.98269,
5.51049
],
[
6.96149,
-0.00729,
5.508
],
[
6.97155,
2.98836,
5.7489
],
[
6.99948,
9.00038,
5.80129
],
[
1.7584,
6.01243,
5.70569
],
[
1.76717,
0.00307,
5.66561
],
[
-0.86759,
1.53288,
5.63083
],
[
-0.87977,
7.54903,
5.59913
],
[
4.34983,
4.56056,
5.63713
],
[
4.36531,
10.56305,
5.57683
],
[
-0.8729,
4.49782,
5.62396
],
[
-0.89279,
10.55643,
5.59192
],
[
4.33099,
1.4653,
5.59369
],
[
4.37162,
7.54395,
5.60728
],
[
3.49524,
3.03278,
4.46353
],
[
3.53279,
9.14281,
4.49317
],
[
8.71087,
6.01326,
4.44651
],
[
8.67918,
12.05338,
4.44882
],
[
5.20962,
2.97372,
6.79962
],
[
5.24547,
8.9889,
6.83019
],
[
-0.00015,
6.01891,
6.78019
],
[
-0.01199,
12.06139,
6.78071
],
[
3.44487,
0.11551,
4.40007
],
[
3.47942,
6.06789,
4.4642
],
[
8.69069,
3.03215,
4.5016
],
[
8.64333,
9.07928,
4.48887
],
[
5.20316,
-0.07703,
6.67673
],
[
5.24589,
6.0412,
6.74942
],
[
0.01982,
3.03847,
6.76009
],
[
-0.03928,
9.08531,
6.69749
],
[
0.8182,
1.48409,
4.4701
],
[
0.84078,
7.54117,
4.51472
],
[
6.05674,
4.48532,
4.47632
],
[
5.93822,
10.54142,
4.50928
],
[
7.8672,
1.45219,
6.77453
],
[
7.89837,
7.4992,
6.78585
],
[
2.64776,
4.49596,
6.76239
],
[
2.78305,
10.58354,
6.59302
],
[
6.1196,
1.4988,
4.47861
],
[
6.11018,
7.53391,
4.50345
],
[
0.88843,
4.52704,
4.47426
],
[
0.87137,
10.55594,
4.51284
],
[
2.59965,
1.48735,
6.75542
],
[
2.65704,
7.51237,
6.672
],
[
7.81568,
4.51023,
6.77334
],
[
7.80248,
10.55764,
6.75978
],
[
-0.0018,
3.05114,
-0.02968
],
[
-0.00121,
9.10755,
0.01293
],
[
5.24704,
0.01399,
0.06192
],
[
5.18915,
6.05223,
0.03674
],
[
8.72763,
1.7924,
1.86191
],
[
8.74496,
7.8199,
1.87179
],
[
3.49303,
4.77783,
1.86536
],
[
3.46652,
10.8289,
1.8708
],
[
-0.0036,
1.75923,
9.37429
],
[
-0.05146,
7.76623,
9.45347
],
[
5.14924,
4.80978,
9.36809
],
[
5.19942,
10.83964,
9.40491
],
[
1.91116,
2.17384,
1.86082
],
[
1.9059,
8.19627,
1.90493
],
[
7.13101,
5.18631,
1.86017
],
[
7.11321,
11.21843,
1.90344
],
[
6.79714,
2.15839,
9.36815
],
[
6.8481,
8.25116,
9.38693
],
[
1.5659,
5.15116,
9.37754
],
[
1.55935,
11.26154,
9.42313
],
[
5.00318,
2.11433,
1.86141
],
[
4.98549,
8.13159,
1.90026
],
[
-0.24171,
5.11019,
1.84974
],
[
-0.26414,
11.14732,
1.87315
],
[
3.73848,
2.00605,
9.37225
],
[
3.80715,
8.08857,
9.46359
],
[
8.94786,
5.11414,
9.37872
],
[
8.91605,
11.16948,
9.39677
],
[
1.73919,
0.02261,
0.24651
],
[
1.73605,
6.0451,
0.25556
],
[
6.96013,
3.04693,
0.20358
],
[
6.96453,
9.08696,
0.26914
],
[
6.97859,
6.06203,
11.00347
],
[
7.00385,
0.02155,
11.04256
],
[
1.78476,
3.02059,
11.00396
],
[
1.76678,
9.06157,
11.10783
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__file2_33"
] | null |
data/MD/3016/MD_5125205270919755742423016.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "accuarte", "IBRION": "2", "NSW": "41", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LORBIT": "11", "#NEDOS": "602", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 6 0", "#LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "5125205270919755742423016841576408864889331221185388880337291879636261274487333688260031072892884316526167704362023667592618457752277533488201059105727751", "id": "MD_5125205270919755742423016"}
|
PO_1131069752963847626093663
|
11310697529638476260936631876102504276008776322042593802673164823125663022745314041108367951451733786922387067493899548095579943604179640588098707225731392
| 2025-04-16T18:13:31
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -240.79176
|
[
[
0,
0.050946,
0
],
[
0,
0.050946,
0
],
[
0,
-0.050946,
0
],
[
0,
-0.050946,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.030484,
0.05213
],
[
0,
0.030484,
0.05213
],
[
0,
0.030484,
-0.05213
],
[
0,
0.030484,
-0.05213
],
[
0,
-0.030484,
-0.05213
],
[
0,
-0.030484,
-0.05213
],
[
0,
-0.030484,
0.05213
],
[
0,
-0.030484,
0.05213
],
[
0,
-0.103403,
0
],
[
0,
-0.103403,
0
],
[
0,
0.103403,
0
],
[
0,
0.103403,
0
],
[
0,
0.153312,
0.073423
],
[
0,
0.153312,
0.073423
],
[
0,
0.153312,
-0.073423
],
[
0,
0.153312,
-0.073423
],
[
0,
-0.153312,
-0.073423
],
[
0,
-0.153312,
-0.073423
],
[
0,
-0.153312,
0.073423
],
[
0,
-0.153312,
0.073423
],
[
0,
-0.044077,
-0.046964
],
[
0,
-0.044077,
-0.046964
],
[
0,
-0.044077,
0.046964
],
[
0,
-0.044077,
0.046964
],
[
0,
0.044077,
0.046964
],
[
0,
0.044077,
0.046964
],
[
0,
0.044077,
-0.046964
],
[
0,
0.044077,
-0.046964
]
] |
[] | null | null | null | null | null | null | 0.169987
| 0.082657
| null |
CO_3374951505331089535633729
|
3374951505331089535633729122852094417514110389304200340931456563264645098689439861652624432649816279032646017640105393516485900533177242645644602053015148
|
9812694678871292348986866756048975342732959494308676838039499188609508528362903499972840816876215833501637333885101296193332221452323505330996472011284908
|
[
[
3.055271944,
0,
0
],
[
0,
10.195227276,
0
],
[
0,
0,
12.832815966
]
] |
[
[
0,
5.30473,
3.2082
],
[
1.52764,
0.20712,
3.2082
],
[
0,
4.8905,
9.62461
],
[
1.52764,
9.98811,
9.62461
],
[
0,
0,
0
],
[
1.52764,
5.09761,
0
],
[
0,
0,
6.41641
],
[
1.52764,
5.09761,
6.41641
],
[
0,
2.7222,
1.40219
],
[
1.52764,
7.81982,
1.40219
],
[
0,
2.7222,
5.01422
],
[
1.52764,
7.81982,
5.01422
],
[
0,
7.47302,
11.43062
],
[
1.52764,
2.37541,
11.43062
],
[
0,
7.47302,
7.8186
],
[
1.52764,
2.37541,
7.8186
],
[
0,
1.94301,
3.2082
],
[
1.52764,
7.04062,
3.2082
],
[
0,
8.25222,
9.62461
],
[
1.52764,
3.1546,
9.62461
],
[
0,
6.61776,
5.75014
],
[
1.52764,
1.52015,
5.75014
],
[
0,
6.61776,
0.66627
],
[
1.52764,
1.52015,
0.66627
],
[
0,
3.57746,
7.08268
],
[
1.52764,
8.67508,
7.08268
],
[
0,
3.57746,
12.16654
],
[
1.52764,
8.67508,
12.16654
],
[
0,
9.1851,
1.75987
],
[
1.52764,
4.08749,
1.75987
],
[
0,
9.1851,
4.65654
],
[
1.52764,
4.08749,
4.65654
],
[
0,
1.01013,
11.07295
],
[
1.52764,
6.10774,
11.07295
],
[
0,
1.01013,
8.17627
],
[
1.52764,
6.10774,
8.17627
]
] |
[
true,
true,
true
] |
Ca4Fe12O20
|
CaFe3O5
|
A5B3C
|
[
"Ca",
"Fe",
"O"
] |
[
0.1111111111111111,
0.3333333333333333,
0.5555555555555556
] |
[
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe3O5__x1_3"
] | null |
data/MD/0175/MD_3853720025582453912220175.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "4*1 12*3 20*1", "PREC": "medium", "IBRION": "2", "NSW": "100", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "LORBIT": "11", "NEDOS": "602", "LMAXMIX": "4", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "LDAUU": "0 6 0", "LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 8 2 2 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "385372002558245391222017546068700276699842407234642097451907451934660381631927765794745618133988271026465829149385827305167141860390329625400178979874437", "id": "MD_3853720025582453912220175"}
|
PO_1132635112168519493100264
|
11326351121685194931002646005102555554022590234556024811379879480743532291164910004357081641177902834352566677284787956105364570324662080693104887019108851
| 2025-04-16T20:10:30
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.356306
|
[
[
0.012592,
0.024981,
0.000684
],
[
-0.17513,
0.679532,
-0.105298
],
[
0.014407,
0.01941,
0.004856
],
[
-0.07028,
-0.012608,
0.002062
],
[
0.013819,
-0.011578,
0.00654
],
[
0.014538,
-0.009798,
0.011453
],
[
0.000538,
0.005606,
0.003568
],
[
-0.025284,
-0.006147,
-0.005494
],
[
0.007173,
-0.013548,
0.010157
],
[
-0.02047,
-0.021588,
-0.019864
],
[
-0.006765,
-0.000804,
0.018721
],
[
0.014467,
0.002882,
0.034784
],
[
0.010335,
-0.006473,
-0.003962
],
[
-0.003933,
0.001863,
-0.001477
],
[
0.030428,
-0.027617,
-0.024128
],
[
0.000923,
-0.012549,
-0.000518
],
[
0.019035,
-0.013591,
0.008372
],
[
0.001596,
-0.009764,
-0.008541
],
[
-0.001059,
-0.007295,
-0.030102
],
[
-0.016681,
0.002337,
-0.006455
],
[
0.103349,
0.040865,
0.025575
],
[
0.009128,
-0.008125,
-0.004112
],
[
-0.053157,
-0.03447,
-0.000107
],
[
0.049193,
0.023188,
0.004049
],
[
0.003574,
-0.023278,
-0.000599
],
[
0.006166,
-0.010554,
0.005357
],
[
-0.058911,
-0.037226,
-0.034602
],
[
0.047725,
0.00097,
-0.001961
],
[
-0.024796,
0.027607,
0.017278
],
[
0.006357,
-0.012323,
-0.001574
],
[
-0.029802,
-0.026607,
-0.008359
],
[
0.031,
-0.01866,
0.006099
],
[
0.007414,
-0.020559,
-0.011524
],
[
-0.003631,
0.000985,
0.015958
],
[
-0.001858,
-0.010562,
0.008182
],
[
0.002073,
-0.008739,
-0.007165
],
[
-0.00015,
-0.017498,
-0.048869
],
[
0.003596,
0.00917,
-0.00935
],
[
0.000506,
-0.012164,
0.002662
],
[
0.013896,
-0.00096,
0.002936
],
[
-0.017282,
0.016281,
-0.030516
],
[
0.013147,
-0.00346,
0.060519
],
[
0.002942,
-0.02293,
0.020515
],
[
0.014587,
-0.002946,
0.002298
],
[
-0.002766,
0.010678,
0.024407
],
[
0.009069,
-0.005623,
-0.006513
],
[
-0.014454,
-0.020002,
0.006003
],
[
0.008649,
0.004757,
0.007887
],
[
0.031454,
-0.012886,
0.006976
],
[
0.012939,
-0.003473,
0.010452
],
[
-0.012173,
-0.018618,
0.008041
],
[
-0.000239,
-0.020084,
-0.011671
],
[
0.003962,
-0.035446,
-0.027058
],
[
0.01015,
0.002031,
-0.001217
],
[
0.009073,
0.002286,
0.000562
],
[
0.006086,
-0.002702,
-0.001031
],
[
-0.010514,
0.008643,
-0.001363
],
[
-0.003181,
-0.000604,
0.018851
],
[
-0.002399,
-0.004363,
0.001151
],
[
0.012725,
-0.040507,
0.029827
],
[
-0.006461,
-0.011242,
0.011963
],
[
0.00367,
-0.000863,
-0.001904
],
[
0.001115,
-0.004689,
-0.006858
],
[
0.012595,
0.012638,
0.019832
],
[
0.01841,
-0.005699,
0.005154
],
[
0.008923,
-0.007462,
0.00114
],
[
-0.014078,
0.004539,
0.03814
],
[
0.008616,
-0.004571,
0.001762
],
[
-0.002159,
0.016398,
0.013587
],
[
0.003414,
-0.005826,
-0.004897
],
[
0.041846,
-0.015637,
-0.01269
],
[
0.012896,
0.005318,
0.005558
],
[
-0.011716,
0.005224,
-0.012233
],
[
0.00719,
-0.03317,
0.000556
],
[
-0.059804,
-0.049169,
0.045831
],
[
0.005475,
-0.008407,
0.002451
],
[
-0.0048,
-0.005044,
-0.015742
],
[
-0.002597,
-0.000789,
0.006271
],
[
0.000213,
-0.00781,
-0.007604
],
[
0.006816,
-0.018039,
0.003575
],
[
-0.018824,
0.018815,
0.014641
],
[
0.009952,
-0.002747,
0.00152
],
[
-0.005479,
0.00341,
0.003336
],
[
0.00108,
-0.000665,
0.006189
],
[
-0.031193,
-0.00173,
-0.000249
],
[
-0.000272,
-0.001757,
0.004352
],
[
0.030027,
-0.028476,
0.010973
],
[
0.006822,
-0.007448,
-0.007565
],
[
-0.013403,
-0.016622,
-0.016506
],
[
-0.002306,
0.001959,
-0.002952
],
[
-0.003003,
0.016305,
0.003707
],
[
0.007516,
-0.006929,
0.003693
],
[
0.010218,
0.064075,
0.011336
],
[
0.032967,
-0.013392,
0.005086
],
[
-0.002149,
-0.020596,
-0.005866
],
[
-0.007731,
-0.002151,
-0.003485
],
[
-0.028525,
-0.01729,
-0.003323
],
[
0.016184,
-0.012533,
0.002236
],
[
0.008783,
-0.021651,
-0.016656
],
[
0.011407,
-0.001966,
-0.002002
],
[
-0.045479,
-0.033709,
0.001157
],
[
0.047586,
-0.029717,
0.032548
],
[
-0.001459,
-0.02128,
0.001154
],
[
0.00532,
-0.016982,
-0.001815
],
[
-0.011855,
-0.030202,
-0.028337
],
[
0.015227,
0.003164,
-0.014805
],
[
0.009933,
-0.005401,
0.000061
],
[
0.000378,
-0.001208,
0.012078
],
[
-0.126813,
0.019835,
-0.043537
],
[
0.060478,
0.038278,
-0.007034
],
[
0.007145,
-0.018961,
-0.003856
],
[
0.00461,
0.006987,
-0.001416
],
[
0.028534,
0.010898,
-0.008937
],
[
0.004168,
-0.013693,
0.006945
],
[
-0.021298,
-0.025722,
-0.030185
],
[
0.011054,
-0.015311,
-0.010389
],
[
-0.005455,
0.000141,
-0.012965
],
[
0.003634,
-0.018815,
0.015869
],
[
-0.041035,
0.042047,
0.017752
]
] |
[] | null | null | null | null | null | null | 0.709593
| 0.033056
| null |
CO_1867211798602025089060644
|
1867211798602025089060644335249830251922535361919282747727539717116418987985389891760835243543414620689087778171807839916800746710944116606892411136992116
|
4210048412051893544825642710543119235190865401282607893141794442802233902296734142117478880971939514524896489362666502710422708018718861181799839803446160
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.48637,
-0.03065,
8.43385
],
[
1.98037,
8.29814,
8.64449
],
[
8.72009,
3.006,
8.44256
],
[
8.87382,
9.10414,
8.41573
],
[
5.16476,
6.06081,
2.8303
],
[
5.17513,
0.02895,
2.78518
],
[
-0.02661,
3.00487,
2.82191
],
[
0.03408,
9.07878,
2.81138
],
[
6.92574,
3.04646,
2.752
],
[
7.00032,
9.10645,
2.82168
],
[
1.77755,
0.02329,
2.70252
],
[
1.67119,
6.02418,
2.74244
],
[
1.84142,
3.18753,
8.47769
],
[
7.00578,
-0.00444,
8.49861
],
[
6.78773,
6.13367,
8.52258
],
[
8.71557,
0.0529,
2.54058
],
[
8.65748,
6.05699,
2.5338
],
[
3.45047,
3.04648,
2.53701
],
[
3.51574,
9.0586,
2.61732
],
[
0.10628,
-0.03863,
8.7065
],
[
-0.13327,
5.95927,
8.6831
],
[
5.20111,
3.077,
8.71745
],
[
5.33674,
9.08767,
8.76311
],
[
-0.11566,
5.01308,
-0.01142
],
[
0.02482,
11.12297,
0.01378
],
[
5.18828,
2.03065,
-0.01595
],
[
5.38488,
8.02997,
0.09233
],
[
1.70017,
5.07166,
11.22838
],
[
1.74048,
10.91393,
11.18621
],
[
6.93039,
2.02288,
11.22803
],
[
7.05569,
8.09149,
11.2804
],
[
6.90305,
5.04903,
0.00751
],
[
6.97896,
11.10003,
0.04106
],
[
1.80466,
1.99838,
-0.04489
],
[
1.78632,
7.98278,
0.0442
],
[
1.72461,
3.00121,
5.49108
],
[
1.73275,
9.0918,
5.54677
],
[
6.98056,
5.99037,
5.50123
],
[
6.95076,
12.09819,
5.50838
],
[
6.97455,
3.02359,
5.73556
],
[
7.02536,
8.99448,
5.81805
],
[
1.80665,
6.01282,
5.72118
],
[
1.79305,
0.03702,
5.69415
],
[
-0.87,
1.53076,
5.62983
],
[
-0.8117,
7.55819,
5.58051
],
[
4.35089,
4.58833,
5.69109
],
[
4.3884,
10.60917,
5.62457
],
[
-0.85594,
4.4943,
5.6193
],
[
-0.87758,
10.55916,
5.63358
],
[
4.34133,
1.50701,
5.57597
],
[
4.41628,
7.51957,
5.68427
],
[
3.50728,
3.05643,
4.44452
],
[
3.49885,
9.19725,
4.53351
],
[
8.71833,
6.04465,
4.44956
],
[
8.71808,
12.06168,
4.46089
],
[
5.21157,
3.00189,
6.79519
],
[
5.27429,
9.0238,
6.85813
],
[
0.02771,
6.04884,
6.7737
],
[
0.03206,
12.05551,
6.7882
],
[
3.4506,
0.12863,
4.40398
],
[
3.47653,
6.10952,
4.48847
],
[
8.68683,
3.0501,
4.49772
],
[
8.70318,
9.11633,
4.51246
],
[
5.21844,
-0.03013,
6.69259
],
[
5.30757,
6.06215,
6.68417
],
[
0.00919,
3.05348,
6.75682
],
[
0.15534,
9.07734,
6.70713
],
[
0.8227,
1.46508,
4.46552
],
[
0.82052,
7.52576,
4.43656
],
[
6.05164,
4.50549,
4.48017
],
[
5.952,
10.5699,
4.53648
],
[
7.86821,
1.46739,
6.7658
],
[
7.95257,
7.5383,
6.79487
],
[
2.61047,
4.48178,
6.66545
],
[
2.84147,
10.63715,
6.66122
],
[
6.11958,
1.51874,
4.46336
],
[
6.129,
7.58626,
4.52422
],
[
0.88248,
4.52668,
4.45688
],
[
0.96457,
10.49644,
4.52633
],
[
2.60406,
1.53382,
6.75113
],
[
2.58322,
7.71405,
6.53833
],
[
7.82267,
4.53227,
6.76487
],
[
7.85496,
10.56812,
6.78144
],
[
10.42638,
3.04449,
-0.05727
],
[
0.04534,
9.11838,
0.09424
],
[
5.213,
0.04011,
-0.00748
],
[
5.15384,
6.08709,
0.16664
],
[
8.71619,
1.82866,
1.85986
],
[
8.78187,
7.84817,
1.90897
],
[
3.45698,
4.81616,
1.87185
],
[
3.5123,
10.78925,
1.83079
],
[
0.06918,
1.77422,
9.33388
],
[
-0.08118,
7.72691,
9.42531
],
[
5.1432,
4.8067,
9.43287
],
[
5.21935,
10.87474,
9.41197
],
[
1.90703,
2.17922,
1.834
],
[
1.9893,
8.19054,
1.90374
],
[
7.094,
5.20762,
1.8911
],
[
7.13135,
11.28365,
1.91457
],
[
6.75784,
2.16225,
9.36217
],
[
6.95528,
8.32128,
9.42088
],
[
1.47597,
5.30674,
9.40117
],
[
1.5976,
11.03853,
9.32942
],
[
4.96193,
2.12047,
1.85014
],
[
5.06386,
8.1953,
1.94768
],
[
-0.30593,
5.064,
1.85756
],
[
-0.19966,
11.20491,
1.88833
],
[
3.71006,
2.08515,
9.3628
],
[
4.01034,
8.01321,
9.5173
],
[
8.77365,
5.11651,
9.37404
],
[
8.96693,
11.20195,
9.39659
],
[
1.7945,
0.01905,
0.18597
],
[
1.6314,
6.0449,
0.27827
],
[
6.9314,
3.06189,
0.23646
],
[
7.01686,
9.13708,
0.3139
],
[
6.91317,
6.12429,
11.04654
],
[
7.01339,
0.04443,
11.03818
],
[
1.76272,
3.10153,
10.97976
],
[
1.81922,
8.96237,
10.99975
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__01_31"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_1134163487486901182607678
|
11341634874869011826076789446228305089947993207127834940814487668199962678179460332394285533673755840587252003867809914690314263405195110480615064987235938
| 2025-04-16T17:11:15
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.824822
|
[
[
-0.0004,
0.005616,
-0.001381
],
[
-0.070787,
0.137137,
0.0028
],
[
-0.001179,
-0.002715,
-0.000068
],
[
-0.007224,
0.002149,
-0.006053
],
[
0.001931,
-0.004831,
-0.000766
],
[
-0.000579,
-0.001222,
0.000128
],
[
-0.001121,
-0.001739,
0.002966
],
[
-0.00226,
0.001166,
-0.001658
],
[
-0.000193,
-0.001814,
-0.000615
],
[
0.000215,
-0.002695,
0.001833
],
[
0.005419,
0.000194,
-0.001161
],
[
-0.002161,
0.000587,
0.00433
],
[
0.002209,
0.008977,
-0.000703
],
[
-0.001308,
-0.002178,
-0.002277
],
[
-0.001488,
0.001458,
0.000748
],
[
-0.002266,
0.003279,
0.000263
],
[
0.003365,
-0.002512,
0.000985
],
[
-0.002855,
-0.00128,
-0.003001
],
[
0.001557,
-0.000629,
-0.000245
],
[
0.003171,
-0.001161,
0.000661
],
[
0.005312,
-0.002187,
0.000383
],
[
0.001256,
-0.001372,
-0.002498
],
[
-0.002061,
-0.007779,
0.001868
],
[
-0.002816,
-0.001171,
0.002396
],
[
0.000391,
0.004992,
-0.00216
],
[
0.002301,
0.000934,
-0.001081
],
[
0.00452,
-0.013691,
0.002056
],
[
0.002265,
0.005249,
-0.002902
],
[
0.000447,
-0.008095,
0.001041
],
[
0.000974,
0.000181,
-0.000304
],
[
-0.001308,
-0.002079,
0.00295
],
[
0.006548,
-0.003432,
0.004328
],
[
-0.004882,
-0.001071,
-0.002852
],
[
-0.000071,
-0.004358,
-0.000044
],
[
-0.0102,
-0.000282,
0.004183
],
[
0.00156,
-0.003298,
-0.001999
],
[
-0.001632,
-0.000517,
-0.014215
],
[
0.005206,
-0.000345,
-0.002347
],
[
0.001056,
-0.003227,
0.000095
],
[
-0.002191,
0.001627,
0.001245
],
[
-0.001691,
-0.002532,
-0.003659
],
[
0.002638,
-0.003807,
0.001539
],
[
-0.000668,
0.002787,
0.002361
],
[
0.00249,
-0.001763,
0.000751
],
[
0.000484,
-0.001315,
0.001926
],
[
-0.002259,
0.000019,
-0.003375
],
[
0.004125,
0.000105,
0.000801
],
[
0.004632,
0.003203,
0.002326
],
[
-0.002488,
-0.001073,
0.003444
],
[
-0.001122,
0.001188,
-0.002322
],
[
0.003653,
-0.005282,
0.000158
],
[
-0.001356,
-0.000868,
-0.004874
],
[
-0.004437,
-0.000298,
0.005505
],
[
0.000592,
0.002831,
-0.000677
],
[
0.002018,
-0.00075,
0.000102
],
[
-0.002005,
-0.002084,
-0.002177
],
[
-0.000022,
-0.003037,
0.004636
],
[
-0.001636,
0.00381,
0.002557
],
[
0.003211,
-0.002303,
0.002161
],
[
0.000534,
-0.001853,
-0.002671
],
[
-0.002139,
0.001111,
0.004913
],
[
0.000244,
-0.000616,
-0.002793
],
[
0.001814,
0.001181,
-0.000612
],
[
-0.001726,
-0.00276,
0.000025
],
[
0.00051,
-0.002155,
-0.000201
],
[
0.000364,
0.000637,
0.002488
],
[
0.012669,
-0.001355,
0.002789
],
[
0.001841,
-0.00273,
-0.000427
],
[
-0.00047,
0.000797,
-0.000204
],
[
-0.002566,
-0.000537,
-0.002895
],
[
-0.001001,
-0.004176,
0.001054
],
[
-0.000067,
-0.002113,
0.002733
],
[
0.000461,
0.004636,
-0.001933
],
[
-0.002193,
-0.004969,
-0.006228
],
[
0.001995,
-0.002563,
0.005096
],
[
-0.001844,
-0.000281,
-0.005325
],
[
-0.004082,
0.003854,
0.000495
],
[
-0.000659,
0.001043,
0.00087
],
[
0.005811,
-0.007759,
0.004458
],
[
0.000717,
-0.000682,
-0.000611
],
[
-0.00552,
0.009612,
-0.004578
],
[
0.000981,
0.000951,
0.002001
],
[
0.001743,
-0.000108,
0.00182
],
[
0.00086,
-0.003017,
-0.007211
],
[
0.004604,
0.005053,
0.008993
],
[
0.004081,
0.001436,
-0.001744
],
[
0.008795,
-0.003883,
0.010552
],
[
0.000301,
0.002078,
-0.001952
],
[
0.003107,
0.000155,
0.001918
],
[
-0.012147,
0.001267,
-0.002661
],
[
0.005913,
-0.007808,
-0.002343
],
[
0.003573,
-0.002229,
-0.001723
],
[
-0.011068,
0.003689,
0.000302
],
[
0.013077,
-0.006487,
0.003374
],
[
-0.003084,
0.001924,
0.003409
],
[
-0.003327,
-0.001498,
-0.004905
],
[
0.003144,
-0.000848,
0.00247
],
[
0.000163,
-0.002065,
0.00337
],
[
-0.001415,
-0.003082,
-0.00061
],
[
0.000131,
-0.006469,
0.001556
],
[
0.005799,
0.002597,
0.003123
],
[
-0.001441,
0.009985,
0.003373
],
[
0.005022,
-0.017232,
-0.006772
],
[
-0.005272,
0.001074,
-0.002453
],
[
0.005621,
-0.006831,
-0.000482
],
[
-0.003169,
-0.006405,
-0.006742
],
[
0.009289,
0.00315,
-0.000528
],
[
-0.002909,
0.003277,
0.001567
],
[
0.010278,
-0.023708,
-0.00009
],
[
-0.002748,
0.000157,
-0.00156
],
[
0.000565,
-0.001898,
0.005399
],
[
0.003918,
-0.002896,
-0.003605
],
[
-0.002295,
-0.002094,
0.000496
],
[
-0.000269,
-0.005676,
0.002853
],
[
0.003701,
-0.001119,
-0.00064
],
[
0.006126,
0.00078,
0.002247
],
[
0.004618,
-0.004151,
-0.00044
],
[
-0.004477,
0.005558,
-0.001808
],
[
0.006639,
-0.008651,
-0.005111
]
] |
[] | null | null | null | null | null | null | 0.154354
| 0.007081
| null |
CO_1194038750390625627026956
|
1194038750390625627026956355010356644401533737874574961527888910360332429210448734082949261419013056664909849137398787349646294686879655172327242255672152
|
7683068776143640457406470225751494543126968231751236490762590742255713047510101677611809040360860335074854952894838460399193603100540092857949119514121498
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.50824,
-0.04109,
8.42062
],
[
2.267,
7.30921,
8.73424
],
[
8.71347,
3.02013,
8.42605
],
[
8.92979,
9.09701,
8.41962
],
[
5.15281,
6.06697,
2.81744
],
[
5.19053,
0.03778,
2.79828
],
[
-0.01785,
3.01079,
2.81992
],
[
0.03575,
9.06782,
2.83298
],
[
6.9366,
3.06092,
2.75703
],
[
6.99852,
9.10735,
2.81648
],
[
1.77235,
0.00324,
2.71705
],
[
1.67484,
6.04462,
2.71759
],
[
1.82962,
3.12977,
8.47615
],
[
7.02165,
0.01236,
8.49807
],
[
6.77218,
6.14594,
8.51679
],
[
8.72387,
0.04982,
2.54284
],
[
8.64481,
6.06685,
2.51522
],
[
3.46023,
3.03419,
2.5591
],
[
3.49509,
9.0749,
2.62221
],
[
0.09225,
-0.00249,
8.7133
],
[
-0.22517,
5.95404,
8.65872
],
[
5.20346,
3.08318,
8.73082
],
[
5.36108,
9.13482,
8.72285
],
[
-0.13351,
5.00729,
0.00354
],
[
0.01048,
11.1364,
0.00983
],
[
5.20769,
2.04312,
-0.00154
],
[
5.36263,
8.11378,
0.10614
],
[
1.60826,
5.01405,
11.24175
],
[
1.81659,
10.96895,
11.19457
],
[
6.93943,
2.036,
11.23836
],
[
7.0358,
8.11554,
11.26645
],
[
6.86089,
5.07507,
-0.00563
],
[
6.99807,
11.10261,
0.0477
],
[
1.78703,
1.98969,
-0.01611
],
[
1.79552,
8.05249,
-0.00344
],
[
1.72296,
3.01115,
5.49933
],
[
1.72184,
9.11116,
5.61317
],
[
6.96601,
6.0007,
5.49674
],
[
6.94686,
12.10434,
5.51423
],
[
6.96788,
3.03239,
5.7348
],
[
7.0227,
9.00481,
5.81073
],
[
1.78351,
6.01199,
5.66007
],
[
1.77857,
0.04703,
5.70535
],
[
-0.87161,
1.5427,
5.62663
],
[
-0.82876,
7.55777,
5.55568
],
[
4.34035,
4.59622,
5.70049
],
[
4.38059,
10.62034,
5.61469
],
[
-0.86741,
4.50143,
5.61039
],
[
-0.89524,
10.57264,
5.6192
],
[
4.3456,
1.51091,
5.59402
],
[
4.40498,
7.53809,
5.64953
],
[
3.50826,
3.05606,
4.46514
],
[
3.4686,
9.17895,
4.54325
],
[
8.70108,
6.04413,
4.43486
],
[
8.71765,
12.07209,
4.46345
],
[
5.21096,
3.0182,
6.80699
],
[
5.25775,
9.04417,
6.82495
],
[
0.01755,
6.04942,
6.7616
],
[
0.02227,
12.06672,
6.79095
],
[
3.4631,
0.1242,
4.41808
],
[
3.46879,
6.11024,
4.47279
],
[
8.68804,
3.05684,
4.49185
],
[
8.685,
9.12116,
4.49226
],
[
5.22619,
12.06514,
6.70592
],
[
5.28078,
6.08535,
6.68715
],
[
0.00872,
3.05884,
6.75299
],
[
0.09307,
9.08925,
6.63594
],
[
0.82623,
1.46795,
4.47047
],
[
0.80873,
7.50414,
4.4272
],
[
6.04363,
4.51353,
4.48015
],
[
5.9521,
10.57611,
4.5335
],
[
7.87048,
1.4815,
6.76547
],
[
7.93659,
7.53933,
6.78581
],
[
2.60162,
4.51831,
6.69049
],
[
2.84062,
10.66628,
6.64136
],
[
6.12295,
1.53009,
4.47132
],
[
6.11823,
7.58576,
4.50855
],
[
0.88557,
4.52651,
4.44561
],
[
0.9627,
10.49682,
4.53602
],
[
2.60411,
1.54429,
6.76077
],
[
2.56943,
7.70356,
6.55576
],
[
7.8148,
4.54677,
6.76105
],
[
7.84968,
10.57068,
6.78339
],
[
10.43052,
3.07041,
-0.00959
],
[
0.07061,
9.0891,
0.03324
],
[
5.23197,
0.03236,
0.029
],
[
5.11503,
6.12412,
0.1003
],
[
8.71863,
1.82817,
1.86613
],
[
8.78693,
7.85788,
1.89519
],
[
3.44953,
4.79737,
1.87327
],
[
3.53311,
10.80626,
1.84733
],
[
0.0251,
1.80166,
9.35976
],
[
0.00863,
7.68403,
9.3618
],
[
5.10317,
4.83099,
9.41772
],
[
5.245,
10.89629,
9.41578
],
[
1.91694,
2.16086,
1.85433
],
[
2.00612,
8.22706,
1.89875
],
[
7.07342,
5.22459,
1.87504
],
[
7.14081,
11.28421,
1.92165
],
[
6.77177,
2.17961,
9.37202
],
[
6.95866,
8.33206,
9.40313
],
[
1.39307,
5.22668,
9.37494
],
[
1.61655,
11.22585,
9.38696
],
[
4.9806,
2.12961,
1.86081
],
[
5.04848,
8.213,
1.95673
],
[
-0.30148,
5.07827,
1.86736
],
[
-0.20883,
11.17487,
1.88937
],
[
3.72296,
2.07366,
9.37809
],
[
4.09458,
8.07509,
9.54805
],
[
8.72986,
5.11063,
9.38364
],
[
8.96944,
11.2038,
9.39315
],
[
1.7653,
0.00762,
0.2178
],
[
1.65333,
6.04501,
0.26802
],
[
6.93983,
3.07056,
0.2271
],
[
7.04437,
9.14319,
0.32994
],
[
6.93031,
6.13041,
11.05309
],
[
7.02351,
0.04847,
11.04771
],
[
1.77552,
3.09179,
10.99498
],
[
1.88099,
8.98056,
10.99605
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__02_40"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_5883449549678068333391030
|
5883449549678068333391030712251095121368657286775818790129297977029669377051875043481429904482405683909860840390230649371914911724646869901048614338137708
| 2025-04-16T21:51:46
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.170613
|
[
[
0.069126,
0.871504,
-0.094203
],
[
0.019672,
0.124695,
-0.010868
],
[
-0.039334,
0.017457,
0.021161
],
[
0.010248,
-0.002409,
-0.001888
],
[
0.009998,
-0.011716,
-0.008559
],
[
0.000826,
-0.00419,
0.005309
],
[
-0.003267,
-0.016689,
-0.005507
],
[
0.002506,
-0.016494,
-0.00965
],
[
0.019837,
-0.006062,
0.01285
],
[
0.019273,
-0.00071,
0.020329
],
[
-0.023497,
-0.001679,
0.006512
],
[
0.003228,
-0.00788,
0.027695
],
[
0.008023,
-0.016856,
-0.007255
],
[
-0.009568,
-0.006946,
-0.006909
],
[
-0.021127,
0.000139,
-0.006539
],
[
-0.126839,
0.002625,
-0.053097
],
[
0.046441,
0.005697,
0.004511
],
[
0.023716,
-0.006533,
-0.008179
],
[
-0.029472,
-0.06229,
0.035004
],
[
0.004765,
-0.003123,
0.009176
],
[
0.007614,
-0.027964,
-0.002012
],
[
0.015898,
-0.003704,
-0.020345
],
[
-0.000616,
-0.022746,
-0.035961
],
[
0.027195,
0.031511,
-0.045416
],
[
-0.024323,
-0.032381,
0.007548
],
[
0.055483,
-0.019714,
0.004189
],
[
-0.076572,
0.002758,
0.000051
],
[
-0.001686,
-0.021406,
0.002518
],
[
0.001417,
-0.017187,
0.003505
],
[
-0.024037,
-0.005948,
0.002156
],
[
-0.020964,
0.008239,
-0.016367
],
[
0.007631,
0.005641,
0.034263
],
[
0.001397,
-0.038011,
0.027841
],
[
0.004769,
-0.004605,
-0.028673
],
[
0.007687,
0.01583,
-0.000405
],
[
0.036079,
-0.009867,
0.00573
],
[
-0.008189,
0.022307,
0.005629
],
[
-0.001812,
-0.009675,
-0.003922
],
[
-0.048689,
-0.0309,
-0.002918
],
[
-0.004119,
0.002882,
0.003902
],
[
-0.021903,
-0.025915,
-0.039716
],
[
-0.003493,
-0.019013,
0.043186
],
[
-0.022735,
-0.011678,
-0.018424
],
[
-0.010967,
-0.025117,
-0.061654
],
[
0.035484,
-0.001586,
-0.00487
],
[
0.033701,
-0.018789,
-0.000715
],
[
-0.022589,
-0.00414,
0.00454
],
[
0.020706,
-0.013732,
0.012472
],
[
0.007062,
-0.005001,
0.012642
],
[
0.064542,
-0.004872,
-0.055167
],
[
-0.006464,
-0.012331,
-0.016726
],
[
0.035661,
0.076497,
-0.004565
],
[
0.005959,
0.022737,
0.018178
],
[
-0.040379,
0.023252,
-0.030521
],
[
-0.014363,
-0.164108,
-0.025365
],
[
-0.006314,
-0.002567,
0.030412
],
[
-0.06178,
-0.016668,
-0.057047
],
[
-0.003435,
-0.010105,
0.005304
],
[
-0.071013,
-0.001652,
-0.037263
],
[
-0.009086,
0.045372,
-0.181802
],
[
0.040084,
-0.011111,
-0.087345
],
[
0.022057,
-0.029808,
0.003249
],
[
-0.095669,
-0.077371,
0.033724
],
[
-0.022288,
0.045059,
0.037706
],
[
0.048799,
-0.012936,
0.016168
],
[
0.013753,
-0.008572,
0.003289
],
[
0.045439,
-0.064497,
0.07747
],
[
0.017025,
0.031423,
0.023538
],
[
0.005747,
-0.040458,
0.049798
],
[
0.005954,
0.022455,
0.064403
],
[
0.021407,
-0.058282,
0.083595
],
[
0.011668,
-0.009257,
-0.007317
],
[
0.015677,
-0.02104,
0.020624
],
[
-0.045316,
-0.00623,
0.036464
],
[
0.01105,
0.007651,
0.023967
],
[
0.033528,
-0.011302,
0.081048
],
[
0.034166,
-0.084602,
0.102872
],
[
0.022649,
0.067551,
0.059484
],
[
0.006352,
-0.000146,
-0.001862
],
[
0.054392,
-0.001377,
-0.019021
],
[
0.032268,
0.009364,
0.003927
],
[
0.040981,
0.008635,
0.011227
],
[
0.047778,
-0.069921,
-0.034332
],
[
0.018308,
0.07747,
-0.019751
],
[
0.033528,
-0.056883,
-0.039836
],
[
0.053078,
0.054532,
-0.016388
],
[
0.012109,
-0.113328,
-0.021094
],
[
-0.191472,
-0.078814,
-0.024886
],
[
-0.044772,
0.026906,
0.014383
],
[
-0.027349,
0.032416,
0.004714
],
[
-0.014427,
-0.012622,
0.037771
],
[
0.004832,
-0.001101,
0.031227
],
[
-0.031498,
-0.097582,
-0.029537
],
[
-0.038149,
0.07844,
-0.042944
],
[
0.000174,
-0.003109,
0.007813
],
[
-0.004664,
0.008286,
0.018944
],
[
0.023985,
-0.026444,
-0.020729
],
[
-0.002374,
-0.010416,
0.012269
],
[
-0.012376,
0.000705,
-0.051225
],
[
0.007777,
-0.02252,
-0.010239
],
[
0.020123,
-0.005817,
0.003612
],
[
0.008075,
0.03272,
-0.004301
],
[
-0.049736,
-0.00932,
0.015461
],
[
-0.041573,
0.003412,
-0.02775
],
[
0.020649,
0.001469,
0.003323
],
[
-0.011374,
-0.016884,
-0.023526
],
[
0.020515,
-0.031688,
0.065214
],
[
-0.05758,
0.075601,
0.027785
],
[
-0.010734,
0.003093,
0.028917
],
[
0.040845,
0.051012,
-0.001874
],
[
0.059267,
-0.178941,
0.015867
]
] |
[] | null | null | null | null | null | null | 0.879302
| 0.060404
| null |
CO_6812022681930123048126254
|
6812022681930123048126254261192125508227007785721834482428748858534284112457237380427330204858754259039716020431069967382383704186461048992070620409389847
|
9415201407502015228055981469844665648082374633790884010307486052395461914365248288116193121061429974561845997464994506697132611557461697306689073200623784
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17246,
2.87151,
7.12248
],
[
2.27337,
6.58274,
7.00724
],
[
2.25297,
9.94868,
6.99589
],
[
6.96334,
2.27395,
3.65978
],
[
6.97395,
5.25672,
3.68533
],
[
6.98432,
8.27158,
3.66215
],
[
6.98929,
11.25424,
3.6883
],
[
6.84452,
0.7921,
8.97255
],
[
6.84476,
3.75414,
8.9459
],
[
6.90858,
6.77011,
8.9628
],
[
6.87252,
9.79595,
8.94451
],
[
2.31886,
2.2697,
1.59756
],
[
2.35428,
5.2767,
1.64386
],
[
2.38882,
8.27178,
1.63689
],
[
2.35686,
11.25566,
1.64221
],
[
5.15599,
0.74783,
6.54011
],
[
5.13752,
3.76756,
6.54873
],
[
5.25333,
6.76307,
6.48438
],
[
5.18489,
9.74842,
6.54658
],
[
3.98942,
2.25043,
4.08753
],
[
3.96631,
5.23703,
4.16473
],
[
3.98017,
8.29921,
4.16887
],
[
3.99224,
11.30029,
4.16045
],
[
0.60285,
0.71353,
9.4524
],
[
0.55384,
3.80744,
9.48361
],
[
0.68725,
6.80666,
9.49332
],
[
0.56815,
9.74489,
9.45877
],
[
8.60504,
2.27152,
1.15025
],
[
8.61771,
5.27507,
1.17614
],
[
8.6478,
8.27449,
1.1791
],
[
8.60684,
11.26969,
1.14842
],
[
0.77019,
0.74856,
4.18942
],
[
0.76838,
3.74507,
4.19789
],
[
0.76576,
6.77354,
4.19275
],
[
0.76398,
9.78321,
4.21737
],
[
8.46721,
2.24664,
6.37272
],
[
8.55863,
5.23881,
6.40278
],
[
8.54451,
8.26592,
6.40062
],
[
8.56089,
11.31149,
6.40475
],
[
5.40456,
0.71562,
1.1551
],
[
5.36826,
3.79509,
1.08574
],
[
5.40614,
6.77322,
1.1399
],
[
5.37039,
9.76164,
1.05634
],
[
3.88068,
2.24194,
9.61372
],
[
3.87957,
5.24904,
9.53176
],
[
3.9032,
8.2518,
9.50829
],
[
3.84017,
11.30128,
9.50148
],
[
2.6193,
0.75854,
3.52391
],
[
2.5943,
3.7634,
3.53997
],
[
2.69552,
6.76928,
3.52652
],
[
2.6068,
9.77003,
3.5856
],
[
6.42026,
2.25242,
6.94589
],
[
6.49657,
5.16795,
7.01962
],
[
6.53159,
8.33464,
7.03702
],
[
6.45764,
11.28362,
6.95407
],
[
7.31472,
0.76449,
1.82008
],
[
7.21938,
3.77999,
1.73337
],
[
7.32018,
6.77471,
1.76214
],
[
7.23539,
9.77357,
1.70578
],
[
1.91775,
2.28602,
9.27863
],
[
2.02261,
5.22681,
9.0018
],
[
2.07454,
8.22346,
8.90159
],
[
1.89005,
11.14935,
9.05641
],
[
3.55356,
0.73618,
0.28734
],
[
3.62845,
3.86028,
0.27715
],
[
3.5859,
6.76688,
0.12342
],
[
3.63844,
9.69266,
0.22306
],
[
5.68616,
2.33402,
10.44016
],
[
5.64602,
5.21525,
10.34943
],
[
5.66451,
8.31115,
10.33735
],
[
5.70526,
11.20486,
10.40175
],
[
8.25907,
0.8077,
4.98248
],
[
8.25005,
3.70187,
5.02419
],
[
8.18173,
6.75131,
5.02631
],
[
8.2594,
9.77459,
4.99813
],
[
1.10785,
2.22871,
5.2962
],
[
1.12007,
5.13394,
5.50919
],
[
1.13701,
8.34549,
5.53507
],
[
1.10112,
11.26884,
5.40347
],
[
4.50561,
0.79343,
8.32916
],
[
4.38791,
3.76684,
8.33503
],
[
4.39644,
6.73355,
8.39085
],
[
4.43863,
9.72328,
8.32494
],
[
4.82299,
2.37312,
2.29094
],
[
4.84227,
5.18613,
2.28633
],
[
4.83085,
8.36219,
2.26439
],
[
4.82049,
11.1482,
2.30729
],
[
9.04461,
0.90613,
7.58752
],
[
9.10313,
3.63443,
7.61142
],
[
9.0962,
6.72391,
7.60874
],
[
9.13545,
9.81605,
7.65243
],
[
0.23939,
2.27171,
3.03594
],
[
0.20257,
5.17218,
3.02458
],
[
0.22155,
8.38488,
3.01025
],
[
0.23706,
11.23571,
3.05561
],
[
0.75162,
0.74834,
0.79699
],
[
0.75643,
3.78691,
0.76572
],
[
0.79905,
6.78513,
0.81059
],
[
0.80859,
9.77164,
0.698
],
[
8.37599,
2.2727,
9.87141
],
[
8.44697,
5.24278,
9.82926
],
[
8.48608,
8.3324,
9.81897
],
[
8.40168,
11.32389,
9.82067
],
[
5.42465,
0.75032,
4.58719
],
[
5.42545,
3.77673,
4.64204
],
[
5.39416,
6.76999,
4.52193
],
[
5.43909,
9.74831,
4.64466
],
[
4.03244,
2.22999,
6.08879
],
[
3.85646,
5.11258,
6.13468
],
[
3.86318,
8.35745,
6.15515
],
[
3.99562,
11.25008,
6.15665
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__01_19"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_5929402755705237566828102
|
5929402755705237566828102908807586151106000959824516031505200968978073388492044189876576691743605776314842688358460201367161629339758260713059367444282756
| 2025-04-16T20:29:58
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.176719
|
[
[
0.06908,
-0.880449,
-0.092966
],
[
-0.040454,
-0.010696,
0.021781
],
[
0.017946,
-0.127024,
-0.013781
],
[
0.005628,
0.002166,
-0.001513
],
[
-0.005206,
0.019203,
-0.002952
],
[
0.001684,
0.004875,
0.007396
],
[
0.0091,
0.014011,
-0.010186
],
[
0.024344,
0.009516,
0.012643
],
[
0.001392,
0.01631,
-0.006797
],
[
-0.026885,
0.002969,
0.003061
],
[
0.023534,
-0.001079,
0.019315
],
[
0.008139,
0.008175,
0.022212
],
[
-0.020464,
0.004759,
-0.007545
],
[
-0.009535,
0.007342,
-0.010112
],
[
0.004486,
0.017374,
-0.002097
],
[
0.049519,
-0.006865,
-0.000581
],
[
-0.132807,
-0.002765,
-0.053148
],
[
-0.029204,
0.063498,
0.040064
],
[
0.023059,
0.007382,
-0.010117
],
[
0.007132,
-0.004934,
0.007897
],
[
-0.00058,
0.01514,
-0.036912
],
[
0.015206,
-0.002645,
-0.019127
],
[
0.011972,
0.021038,
-0.006056
],
[
-0.027225,
0.035876,
0.006557
],
[
0.025939,
-0.029289,
-0.046498
],
[
-0.08513,
-0.003508,
-0.001735
],
[
0.066383,
0.015561,
0.005648
],
[
-0.003858,
0.017016,
0.000817
],
[
-0.022235,
-0.010825,
-0.015935
],
[
-0.021654,
0.009603,
0.002355
],
[
0.00012,
0.013951,
0.002611
],
[
-0.000386,
0.034903,
0.028266
],
[
0.006399,
-0.005104,
0.040183
],
[
0.007336,
-0.016326,
-0.000697
],
[
0.006208,
0.003751,
-0.028976
],
[
0.035793,
0.012125,
0.007198
],
[
-0.05247,
0.031796,
-0.001206
],
[
-0.002393,
0.011287,
-0.004075
],
[
-0.006952,
-0.020118,
0.006736
],
[
-0.020339,
0.025885,
-0.042423
],
[
-0.004038,
-0.008635,
0.004566
],
[
-0.023746,
0.008435,
-0.019472
],
[
-0.005764,
0.016912,
0.044612
],
[
-0.010972,
0.023091,
-0.064362
],
[
-0.025576,
0.00109,
0.002988
],
[
0.03464,
0.015315,
-0.003248
],
[
0.038151,
-0.003227,
-0.001662
],
[
0.005932,
0.004968,
0.012257
],
[
0.023375,
0.014442,
0.01209
],
[
-0.006916,
0.012257,
-0.019647
],
[
0.066303,
0.002665,
-0.058763
],
[
0.038025,
-0.076912,
-0.004149
],
[
-0.010863,
0.16732,
-0.024017
],
[
-0.040579,
-0.023483,
-0.034258
],
[
0.004384,
-0.014351,
0.015895
],
[
-0.06197,
0.016833,
-0.058907
],
[
-0.006197,
0.003105,
0.0312
],
[
-0.074536,
0.000641,
-0.035905
],
[
-0.004221,
0.009306,
0.004361
],
[
-0.013796,
-0.044864,
-0.183846
],
[
-0.099692,
0.084866,
0.035601
],
[
0.020811,
0.035235,
0.001956
],
[
0.044604,
0.01806,
-0.092351
],
[
0.047993,
0.011664,
0.017341
],
[
-0.023735,
-0.043255,
0.043403
],
[
0.048645,
0.066088,
0.082703
],
[
0.012785,
0.013831,
0.001973
],
[
0.021965,
-0.032857,
0.026305
],
[
0.023846,
0.058835,
0.087275
],
[
0.006683,
-0.023497,
0.066085
],
[
0.006298,
0.041806,
0.048167
],
[
0.017409,
0.023659,
0.021144
],
[
0.012606,
0.010633,
-0.004862
],
[
0.011963,
-0.009013,
0.030248
],
[
-0.046886,
0.004456,
0.035356
],
[
0.041846,
0.009837,
0.086957
],
[
0.007353,
-0.001455,
0.003937
],
[
0.02243,
-0.071387,
0.058871
],
[
0.037503,
0.08484,
0.099761
],
[
0.034605,
-0.011101,
0.002857
],
[
0.05375,
0.000141,
-0.01582
],
[
0.049825,
0.071092,
-0.038449
],
[
0.043959,
-0.003342,
0.011591
],
[
0.018273,
-0.074742,
-0.016901
],
[
0.013739,
0.119292,
-0.019502
],
[
0.054262,
-0.062144,
-0.017573
],
[
0.035406,
0.057679,
-0.040995
],
[
-0.042538,
-0.025145,
0.018943
],
[
-0.191075,
0.083122,
-0.026237
],
[
-0.013507,
0.014273,
0.037395
],
[
-0.033003,
-0.031398,
-0.000957
],
[
0.003301,
0.001789,
0.02996
],
[
-0.002951,
0.005488,
0.003044
],
[
-0.041156,
-0.084022,
-0.044055
],
[
-0.032831,
0.09963,
-0.030027
],
[
0.023666,
0.027293,
-0.021312
],
[
-0.004596,
-0.007195,
0.015732
],
[
-0.011324,
0.000002,
-0.057934
],
[
-0.004103,
0.009562,
0.023121
],
[
0.009849,
0.022881,
-0.010385
],
[
-0.054578,
0.007726,
0.014349
],
[
0.004129,
-0.041762,
-0.002752
],
[
0.022042,
0.006248,
0.004549
],
[
0.020221,
0.001403,
0.008223
],
[
-0.042875,
-0.001215,
-0.030287
],
[
0.020088,
0.031366,
0.066603
],
[
-0.012002,
0.016869,
-0.026616
],
[
-0.06091,
-0.079516,
0.029224
],
[
0.057607,
0.182113,
0.01642
],
[
0.041776,
-0.049786,
-0.002973
],
[
-0.007738,
0.002263,
0.031856
]
] |
[] | null | null | null | null | null | null | 0.888034
| 0.062215
| null |
CO_1269254542284818104386958
|
12692545422848181043869588812395713447051133404280480341119037307358504998207576924033533847578025944920205620909350152106262568129731231932554146180244344
|
10489820871335149929047559794243443993944166138301170077934954141536826022549110658870978783582836010685080194927352175057570172477689549714850363066182832
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17212,
1.66327,
7.12003
],
[
2.25355,
6.58355,
6.99553
],
[
2.27369,
9.94912,
7.00805
],
[
6.96415,
2.26318,
3.65957
],
[
6.99055,
5.28233,
3.68712
],
[
6.98521,
8.26571,
3.66152
],
[
6.9734,
11.27959,
3.68603
],
[
6.84319,
0.7818,
8.94611
],
[
6.84469,
3.74427,
8.97272
],
[
6.8735,
6.738,
8.94465
],
[
6.90701,
9.76384,
8.96336
],
[
2.3186,
2.26661,
1.59932
],
[
2.35751,
5.27945,
1.64182
],
[
2.39008,
8.2645,
1.6368
],
[
2.3542,
11.25902,
1.64415
],
[
5.13732,
0.7728,
6.54914
],
[
5.15639,
3.79074,
6.53988
],
[
5.18443,
6.78845,
6.54664
],
[
5.25338,
9.77564,
6.48519
],
[
3.99023,
2.30086,
4.08663
],
[
3.9942,
5.24749,
4.15821
],
[
3.9814,
8.24507,
4.16813
],
[
3.96622,
11.30745,
4.1665
],
[
0.55169,
0.73094,
9.4838
],
[
0.60265,
3.82128,
9.45252
],
[
0.57069,
6.79365,
9.45865
],
[
0.68504,
9.73205,
9.49384
],
[
8.60549,
2.27505,
1.15062
],
[
8.6086,
5.2741,
1.14757
],
[
8.64994,
8.26767,
1.17959
],
[
8.61546,
11.26856,
1.17666
],
[
0.76762,
0.79528,
4.19773
],
[
0.76868,
3.79227,
4.1892
],
[
0.76478,
6.75845,
4.21709
],
[
0.76707,
9.77117,
4.19405
],
[
8.46753,
2.29102,
6.37283
],
[
8.56071,
5.22421,
6.40534
],
[
8.54496,
8.26966,
6.40049
],
[
8.55811,
11.29653,
6.40279
],
[
5.36707,
0.74301,
1.08567
],
[
5.40488,
3.82029,
1.15419
],
[
5.37118,
6.77654,
1.05554
],
[
5.40692,
9.76772,
1.13956
],
[
3.87898,
2.29595,
9.6136
],
[
3.83952,
5.2339,
9.50091
],
[
3.90172,
8.28283,
9.50883
],
[
3.87758,
11.2864,
9.53146
],
[
2.5939,
0.77641,
3.54132
],
[
2.61871,
3.78093,
3.52397
],
[
2.60788,
6.76926,
3.58506
],
[
2.6963,
9.77032,
3.52756
],
[
6.42073,
2.28516,
6.94565
],
[
6.45877,
5.25077,
6.95383
],
[
6.53119,
8.2001,
7.0379
],
[
6.49665,
11.36689,
7.02124
],
[
7.21883,
0.75944,
1.73413
],
[
7.31512,
3.77589,
1.8197
],
[
7.23661,
6.76624,
1.70438
],
[
7.32075,
9.76424,
1.76194
],
[
1.91625,
2.24676,
9.27776
],
[
1.88991,
5.38406,
9.05644
],
[
2.0727,
8.30649,
8.90385
],
[
2.02162,
11.30319,
9.00392
],
[
3.62765,
0.67569,
0.27711
],
[
3.5532,
3.79908,
0.28666
],
[
3.63835,
6.84108,
0.22309
],
[
3.58602,
9.76774,
0.12372
],
[
5.68562,
2.20146,
10.43961
],
[
5.70519,
5.32989,
10.40146
],
[
5.66397,
8.22315,
10.3371
],
[
5.64537,
11.31867,
10.34854
],
[
8.24939,
0.83399,
5.02503
],
[
8.25813,
3.73097,
4.98127
],
[
8.2597,
6.76456,
4.99633
],
[
8.18237,
9.78677,
5.02727
],
[
1.1045,
2.31099,
5.29679
],
[
1.0995,
5.27068,
5.40187
],
[
1.1375,
8.19217,
5.53527
],
[
1.1209,
11.40433,
5.51109
],
[
4.38617,
0.77102,
8.33529
],
[
4.50593,
3.74331,
8.32875
],
[
4.43796,
6.80998,
8.32492
],
[
4.39439,
9.80001,
8.39083
],
[
4.82185,
2.16447,
2.29083
],
[
4.82209,
5.38901,
2.30566
],
[
4.83137,
8.17603,
2.2638
],
[
4.84172,
11.35034,
2.28694
],
[
9.10405,
0.90031,
7.61307
],
[
9.04555,
3.62921,
7.58789
],
[
9.13512,
6.71773,
7.65275
],
[
9.09731,
9.81054,
7.6094
],
[
0.23849,
2.26705,
3.03546
],
[
0.23797,
5.30299,
3.05514
],
[
0.22306,
8.15701,
3.01071
],
[
0.20293,
11.3663,
3.02395
],
[
0.75634,
0.75162,
0.76329
],
[
0.75265,
3.78938,
0.79709
],
[
0.80907,
6.76532,
0.69976
],
[
0.79944,
9.75294,
0.80943
],
[
8.3748,
2.26504,
9.87172
],
[
8.40365,
5.21061,
9.82088
],
[
8.48711,
8.20369,
9.81938
],
[
8.44616,
11.29426,
9.82922
],
[
5.42522,
0.76184,
4.64221
],
[
5.42531,
3.78848,
4.58628
],
[
5.44022,
6.78914,
4.64426
],
[
5.39474,
9.7679,
4.52299
],
[
4.03245,
2.30843,
6.08803
],
[
3.99649,
5.28544,
6.1554
],
[
3.86299,
8.17748,
6.15446
],
[
3.85682,
11.42307,
6.13642
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__03_18"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_5945841216085526188824514
|
5945841216085526188824514984002536424073441501279539147383094521237068978295927338974048207561645488005399092234732811926276974828583663648155701070300034
| 2025-04-16T18:44:42
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -802.6456
|
[
[
-0.010637,
-0.017186,
0.002332
],
[
-0.002638,
-0.004528,
-0.00304
],
[
-0.002622,
0.002918,
-0.004809
],
[
0.001258,
0.000264,
-0.002138
],
[
0.003876,
-0.000827,
-0.001602
],
[
-0.003362,
0.002016,
-0.001503
],
[
0.000331,
-0.002094,
-0.000952
],
[
0.001979,
-0.004121,
0.008712
],
[
0.009605,
0.004355,
0.012862
],
[
0.005186,
-0.003087,
-0.006403
],
[
-0.000317,
0.003271,
-0.005173
],
[
-0.001416,
0.001751,
0.002064
],
[
-0.000534,
-0.003515,
-0.003532
],
[
-0.004555,
0.002518,
0.004264
],
[
0.001575,
-0.001028,
-0.00504
],
[
0.001,
-0.004992,
-0.001135
],
[
-0.002122,
0.005535,
-0.005367
],
[
-0.005914,
0.00822,
0.001686
],
[
-0.005472,
-0.002783,
-0.001845
],
[
-0.000308,
0.003046,
0.003182
],
[
0.004887,
0.003241,
-0.003719
],
[
-0.00879,
0.00068,
0.000131
],
[
-0.000996,
-0.003486,
-0.00306
],
[
-0.009408,
0.00798,
0.005281
],
[
-0.005058,
-0.005934,
0.000807
],
[
0.007522,
-0.011941,
0.000798
],
[
0.003871,
0.016233,
-0.002695
],
[
-0.004045,
0.001227,
-0.000452
],
[
-0.000239,
0.003422,
0.000354
],
[
-0.003191,
-0.001394,
-0.003339
],
[
-0.001445,
-0.003597,
0.001503
],
[
0.002454,
-0.000606,
0.000371
],
[
-0.001708,
0.007578,
-0.004737
],
[
-0.005134,
-0.00088,
-0.003777
],
[
-0.000016,
-0.000453,
-0.00656
],
[
-0.004105,
0.002393,
0.004401
],
[
0.004329,
-0.004564,
-0.001908
],
[
-0.001202,
0.000454,
-0.005383
],
[
0.003956,
-0.000785,
-0.002236
],
[
-0.004183,
0.002213,
0.002735
],
[
-0.003432,
-0.000797,
0.002035
],
[
0.000813,
-0.003413,
-0.00538
],
[
0.000045,
0.00381,
-0.001127
],
[
0.004506,
0.00226,
0.002336
],
[
0.001957,
0.005546,
-0.00036
],
[
0.002863,
-0.00291,
0.001021
],
[
0.00189,
-0.004446,
0.000632
],
[
0.000953,
0.002872,
0.002608
],
[
0.002376,
-0.002514,
0.004708
],
[
-0.001008,
-0.002341,
-0.001435
],
[
0.002737,
0.002929,
-0.002476
],
[
0.008823,
-0.000936,
0.007588
],
[
0.002293,
0.002053,
-0.000761
],
[
-0.001754,
-0.001516,
-0.001461
],
[
0.002133,
0.001411,
-0.000486
],
[
-0.002701,
-0.001204,
-0.000732
],
[
-0.000963,
0.001439,
-0.000409
],
[
-0.001469,
-0.00017,
0.000059
],
[
0.00045,
-0.000554,
-0.000555
],
[
-0.021829,
-0.001778,
-0.001458
],
[
0.00227,
0.001948,
0.002314
],
[
0.001675,
0.001521,
0.002464
],
[
0.001661,
-0.001459,
0.004826
],
[
0.002684,
0.002567,
0.00172
],
[
0.002723,
-0.002297,
0.002923
],
[
0.002211,
0.004139,
0.007139
],
[
0.000844,
-0.001555,
0.001252
],
[
0.00831,
0.003251,
0.030035
],
[
0.007554,
0.003004,
0.004047
],
[
0.003773,
-0.001796,
-0.001154
],
[
0.005003,
-0.00039,
0.002423
],
[
-0.001845,
-0.007428,
-0.001108
],
[
-0.002255,
0.004438,
-0.003513
],
[
-0.001317,
0.000965,
-0.002547
],
[
-0.002472,
0.000236,
-0.001742
],
[
-0.013561,
-0.002553,
0.010688
],
[
-0.003724,
0.00276,
-0.002078
],
[
-0.003342,
-0.00358,
-0.006552
],
[
-0.002825,
0.003093,
-0.001567
],
[
0.004781,
0.003038,
0.002078
],
[
0.008839,
-0.003874,
0.003175
],
[
0.004082,
0.003376,
-0.004553
],
[
0.001419,
-0.001209,
-0.00011
],
[
-0.005921,
0.000132,
0.005217
],
[
0.001843,
-0.01957,
-0.000015
],
[
-0.000317,
-0.002702,
-0.004219
],
[
0.002385,
0.016905,
-0.000614
],
[
0.005573,
-0.014092,
0.013785
],
[
0.003821,
0.009463,
0.015986
],
[
0.003283,
0.000719,
0.000807
],
[
-0.001418,
0.000735,
-0.002217
],
[
-0.001367,
-0.001299,
-0.004606
],
[
0.000439,
-0.001096,
-0.004671
],
[
-0.000493,
-0.003875,
-0.001452
],
[
0.000068,
0.005946,
-0.003706
],
[
-0.000413,
-0.000054,
-0.014386
],
[
0.001373,
-0.000859,
-0.014255
],
[
-0.00068,
-0.001792,
-0.005289
],
[
-0.001975,
0.001874,
0.000263
],
[
-0.00739,
-0.000393,
0.000754
],
[
0.009491,
-0.007219,
-0.002397
],
[
0.007096,
-0.000311,
-0.005535
],
[
0.008548,
0.007383,
-0.002305
],
[
0.001136,
0.002336,
0.003484
],
[
0.004383,
-0.000826,
0.000312
],
[
-0.005657,
-0.005066,
-0.00375
],
[
-0.005245,
0.003394,
-0.005424
],
[
0.000964,
-0.001046,
0.00805
],
[
-0.001585,
-0.001192,
-0.001009
],
[
-0.002958,
-0.002586,
-0.000468
],
[
-0.002568,
0.005645,
0.002073
]
] |
[] | null | null | null | null | null | null | 0.031333
| 0.007105
| null |
CO_7477844591806149242979004
|
7477844591806149242979004587632206213400718797173653613732609565988864886913941227611617577222315868897997349667864230538804002615519129647825617575569025
|
6984375333822791412988958206434178402204491415551844625983450806301890065345936298254083290250885744357436201378692701122582854341836455551798486538166240
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.10921,
2.25964,
7.1678
],
[
2.26745,
6.56874,
6.99125
],
[
2.26914,
9.96015,
6.99464
],
[
6.96437,
2.26787,
3.67974
],
[
6.98479,
5.26725,
3.68044
],
[
6.97661,
8.26906,
3.64646
],
[
6.98305,
11.26858,
3.68185
],
[
6.84242,
0.78364,
8.95755
],
[
6.8448,
3.75339,
8.95822
],
[
6.90853,
6.75976,
8.94716
],
[
6.90006,
9.77721,
8.94785
],
[
2.33077,
2.26742,
1.59631
],
[
2.36766,
5.27711,
1.643
],
[
2.39087,
8.26788,
1.63615
],
[
2.36846,
11.25789,
1.64067
],
[
5.13302,
0.7458,
6.55719
],
[
5.1333,
3.79252,
6.55635
],
[
5.2365,
6.75234,
6.49556
],
[
5.23623,
9.78899,
6.49479
],
[
3.95866,
2.27901,
4.11681
],
[
3.97783,
5.27747,
4.16664
],
[
3.95068,
8.27413,
4.18552
],
[
3.97534,
11.27594,
4.16764
],
[
0.57901,
0.71351,
9.4748
],
[
0.58335,
3.82048,
9.47345
],
[
0.6622,
6.79255,
9.47831
],
[
0.6454,
9.75169,
9.47616
],
[
8.6155,
2.27243,
1.15387
],
[
8.63946,
5.2855,
1.17173
],
[
8.66561,
8.26606,
1.17339
],
[
8.63605,
11.25543,
1.17422
],
[
0.76656,
0.75749,
4.18065
],
[
0.76557,
3.78334,
4.18132
],
[
0.74947,
6.77216,
4.21431
],
[
0.75108,
9.77123,
4.21536
],
[
8.42749,
2.26674,
6.39061
],
[
8.55475,
5.21335,
6.40757
],
[
8.53874,
8.26624,
6.40817
],
[
8.55558,
11.31824,
6.40489
],
[
5.40359,
0.74154,
1.1329
],
[
5.40272,
3.79716,
1.13192
],
[
5.40391,
6.77931,
1.08861
],
[
5.40669,
9.76184,
1.08946
],
[
3.85626,
2.27054,
9.63104
],
[
3.86958,
5.25823,
9.52561
],
[
3.86775,
8.26894,
9.51613
],
[
3.86547,
11.27726,
9.52677
],
[
2.59338,
0.77462,
3.54015
],
[
2.59278,
3.76493,
3.54014
],
[
2.60049,
6.76372,
3.58716
],
[
2.60041,
9.7768,
3.58637
],
[
6.45328,
2.26771,
6.98828
],
[
6.52671,
5.16636,
7.01292
],
[
6.5786,
8.26897,
7.0779
],
[
6.52752,
11.36737,
7.01474
],
[
7.31271,
0.75908,
1.79508
],
[
7.31184,
3.77931,
1.79339
],
[
7.32355,
6.77172,
1.75559
],
[
7.32334,
9.7669,
1.75796
],
[
1.90443,
2.26555,
9.36314
],
[
2.02105,
5.27051,
9.03078
],
[
2.04901,
8.26239,
8.90008
],
[
2.01195,
11.25286,
9.0401
],
[
3.57174,
0.68398,
0.22502
],
[
3.57279,
3.85351,
0.22574
],
[
3.57032,
6.76371,
0.11365
],
[
3.5717,
9.77039,
0.11455
],
[
5.66182,
2.26924,
10.40985
],
[
5.6591,
5.26544,
10.29732
],
[
5.65292,
8.26766,
10.2622
],
[
5.65669,
11.27056,
10.29811
],
[
8.24839,
0.78244,
4.98303
],
[
8.24778,
3.75326,
4.9812
],
[
8.24689,
6.77,
4.97166
],
[
8.24776,
9.77098,
4.97743
],
[
1.05272,
2.26996,
5.27885
],
[
1.0817,
5.27399,
5.39154
],
[
1.10017,
8.27223,
5.44581
],
[
1.08446,
11.26517,
5.39553
],
[
4.40409,
0.75505,
8.33938
],
[
4.40773,
3.78225,
8.33855
],
[
4.37012,
6.73447,
8.38328
],
[
4.36819,
9.79976,
8.38327
],
[
4.7895,
2.2687,
2.33781
],
[
4.79868,
5.22804,
2.33136
],
[
4.7598,
8.26975,
2.28456
],
[
4.79839,
11.30622,
2.33102
],
[
9.19292,
0.87217,
7.63662
],
[
9.19245,
3.65732,
7.63507
],
[
9.13368,
6.71634,
7.60513
],
[
9.14238,
9.82166,
7.61448
],
[
0.24608,
2.26858,
3.02526
],
[
0.24864,
5.28188,
3.06154
],
[
0.25908,
8.27401,
3.07165
],
[
0.24871,
11.25468,
3.05988
],
[
0.76493,
0.74306,
0.76093
],
[
0.7659,
3.79237,
0.76195
],
[
0.81011,
6.77694,
0.79329
],
[
0.81037,
9.76111,
0.77722
],
[
8.37469,
2.26745,
9.87632
],
[
8.46376,
5.22529,
9.82418
],
[
8.47832,
8.27721,
9.83253
],
[
8.45531,
11.3124,
9.82658
],
[
5.42368,
0.75818,
4.64746
],
[
5.42404,
3.77888,
4.64696
],
[
5.41413,
6.76959,
4.54488
],
[
5.41339,
9.76836,
4.54622
],
[
4.03578,
2.26885,
6.10382
],
[
3.87377,
5.14193,
6.11078
],
[
3.80432,
8.26747,
6.15392
],
[
3.87209,
11.3942,
6.11472
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__02_28"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_5934295476538810650350621
|
5934295476538810650350621427360345389613537689675708154675551442764544679783048790773909074658737542395232668024979728418647661695507890072990945033726984
| 2025-04-16T20:34:36
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.825487
|
[
[
0.002807,
0.008147,
-0.000416
],
[
-0.073061,
0.141415,
0.014522
],
[
0.000289,
0.000359,
0.002796
],
[
-0.007201,
0.003672,
-0.00628
],
[
-0.006697,
-0.009807,
-0.001723
],
[
0.003851,
-0.000273,
-0.00405
],
[
-0.000039,
-0.0032,
-0.001341
],
[
0.003409,
0.003696,
-0.005144
],
[
-0.00369,
-0.00202,
-0.004795
],
[
0.002464,
-0.003827,
-0.004135
],
[
0.010294,
0.000335,
-0.003637
],
[
-0.007629,
-0.000403,
0.003645
],
[
-0.000133,
0.008675,
0.007367
],
[
0.000674,
-0.004172,
0.004142
],
[
-0.002156,
0.005698,
0.001417
],
[
-0.001785,
-0.000273,
-0.003015
],
[
0.00253,
-0.003931,
0.001148
],
[
-0.006456,
-0.002846,
-0.003721
],
[
0.010493,
-0.008325,
0.003496
],
[
0.007545,
-0.002056,
0.002246
],
[
0.001715,
0.002785,
-0.000611
],
[
-0.002088,
-0.003039,
-0.003329
],
[
0.000628,
-0.001467,
0.008414
],
[
-0.010667,
-0.007174,
-0.008735
],
[
0.007605,
0.004283,
0.003418
],
[
-0.004355,
0.001713,
0.000732
],
[
0.016228,
-0.026306,
0.004632
],
[
-0.020543,
-0.001039,
-0.002053
],
[
0.007265,
-0.00831,
-0.002485
],
[
-0.003377,
-0.001691,
-0.002821
],
[
0.002905,
0.000081,
0.002663
],
[
-0.003025,
-0.000553,
0.001811
],
[
-0.004632,
-0.000086,
-0.001129
],
[
-0.000782,
0.001708,
-0.004901
],
[
-0.006427,
0.003251,
0.005568
],
[
0.001075,
-0.001757,
-0.001644
],
[
0.000741,
-0.003084,
-0.0133
],
[
0.000256,
0.00407,
-0.003766
],
[
-0.001448,
0.001546,
-0.001282
],
[
-0.00058,
0.001474,
-0.000358
],
[
-0.005744,
0.005429,
-0.004073
],
[
0.000195,
-0.000201,
0.011497
],
[
0.004361,
-0.004724,
0.002585
],
[
0.003035,
0.000322,
0.001159
],
[
-0.002741,
0.005029,
-0.001912
],
[
-0.000801,
-0.002233,
-0.001213
],
[
0.000177,
-0.004795,
0.000232
],
[
-0.001248,
0.000195,
-0.00042
],
[
-0.000306,
-0.001088,
0.00183
],
[
-0.001543,
-0.001112,
-0.00428
],
[
-0.000207,
-0.001861,
0.006534
],
[
-0.002686,
-0.003161,
-0.002456
],
[
0.001439,
-0.002657,
0.000981
],
[
0.001307,
0.003654,
0.001605
],
[
0.00115,
0.000552,
0.003753
],
[
-0.001066,
-0.003878,
-0.003089
],
[
0.002255,
-0.004543,
0.006034
],
[
-0.003861,
0.004712,
-0.00339
],
[
0.000466,
-0.002647,
-0.001833
],
[
0.003551,
-0.00196,
-0.000823
],
[
-0.002613,
-0.001191,
0.008635
],
[
0.000856,
-0.001754,
0.003877
],
[
0.001892,
0.008335,
0.00115
],
[
0.003912,
-0.00235,
-0.006836
],
[
-0.001573,
-0.00365,
-0.006627
],
[
-0.001833,
-0.000447,
-0.00449
],
[
0.003469,
0.003917,
0.003634
],
[
0.000966,
-0.004206,
0.004998
],
[
0.000987,
0.007414,
0.004356
],
[
-0.000422,
0.000172,
0.000902
],
[
0.009068,
-0.001826,
0.003381
],
[
-0.001787,
-0.00408,
-0.005142
],
[
-0.004856,
0.007783,
-0.005179
],
[
-0.002814,
-0.008037,
-0.009417
],
[
-0.000053,
-0.005119,
0.00543
],
[
0.002783,
-0.007231,
-0.000047
],
[
-0.003115,
0.00004,
0.001751
],
[
-0.002121,
-0.000903,
0.005761
],
[
0.00269,
-0.003681,
0.003682
],
[
-0.001353,
-0.00397,
-0.002636
],
[
-0.004942,
0.008479,
-0.003143
],
[
-0.000087,
0.000695,
-0.003511
],
[
0.001251,
0.004239,
-0.005501
],
[
-0.000342,
0.001148,
-0.0101
],
[
0.004679,
0.003962,
0.01346
],
[
0.006896,
0.002884,
0.001513
],
[
0.008492,
-0.006636,
0.011818
],
[
-0.000455,
-0.001926,
0.003063
],
[
0.004309,
-0.000682,
0.000694
],
[
-0.015877,
0.002436,
-0.000588
],
[
0.00879,
-0.006919,
0.001098
],
[
0.002798,
-0.006781,
-0.005925
],
[
-0.010213,
0.012754,
0.006052
],
[
0.016317,
-0.006289,
0.001116
],
[
-0.003683,
-0.004152,
0.00038
],
[
-0.005548,
-0.003926,
-0.003292
],
[
0.002847,
-0.000717,
-0.000177
],
[
0.001884,
-0.002859,
0.006465
],
[
0.005082,
-0.002943,
0.002379
],
[
-0.002003,
-0.005339,
-0.005015
],
[
0.005985,
0.005132,
0.0028
],
[
0.003151,
0.009238,
0.00246
],
[
0.004837,
-0.012278,
-0.003602
],
[
-0.005348,
-0.000025,
-0.000679
],
[
0.006189,
-0.011031,
-0.001476
],
[
-0.001027,
-0.008687,
-0.001844
],
[
0.006295,
0.007051,
0.005845
],
[
0.000268,
0.005921,
-0.003329
],
[
0.016719,
-0.034998,
-0.00344
],
[
-0.004726,
-0.00039,
-0.002588
],
[
0.001476,
-0.003074,
0.001322
],
[
0.008351,
-0.005304,
-0.003549
],
[
-0.008306,
0.004012,
0.001032
],
[
0.002185,
-0.002743,
0.001082
],
[
0.006694,
-0.000737,
-0.00211
],
[
0.007061,
0.003696,
0.00228
],
[
0.006053,
-0.002877,
-0.001231
],
[
-0.003378,
0.006099,
-0.00309
],
[
0.009503,
-0.007955,
-0.003921
]
] |
[] | null | null | null | null | null | null | 0.159834
| 0.009179
| null |
CO_8146036882424470198006130
|
8146036882424470198006130734143696344077339168683301846686392870192408311823248749295498882658938685851824625015820759460615309042996438266558859146047102
|
12052203531274814856926064746834661839673713119199545362292463794698757264063112938894963846271661888018585244646804082802998426911976048157489366178011218
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.505,
-0.04258,
8.42281
],
[
2.25847,
7.32421,
8.7256
],
[
8.71406,
3.01813,
8.42661
],
[
8.92658,
9.09599,
8.42225
],
[
5.15991,
6.07011,
2.81657
],
[
5.18659,
0.03754,
2.79905
],
[
-0.01713,
3.01277,
2.81957
],
[
0.03104,
9.0658,
2.8342
],
[
6.93738,
3.05947,
2.75807
],
[
6.99523,
9.10958,
2.81789
],
[
1.76683,
0.00463,
2.71714
],
[
1.68283,
6.04475,
2.71589
],
[
1.8317,
3.13161,
8.47519
],
[
7.01831,
0.0128,
8.49663
],
[
6.77716,
6.14149,
8.51683
],
[
8.72137,
0.04896,
2.5438
],
[
8.64802,
6.0678,
2.51712
],
[
3.46391,
3.03548,
2.55884
],
[
3.48961,
9.07821,
2.62128
],
[
0.089,
-0.0012,
8.71275
],
[
-0.21932,
5.9491,
8.66169
],
[
5.20476,
3.08183,
8.73105
],
[
5.35805,
9.1338,
8.7205
],
[
-0.12134,
5.00921,
0.00727
],
[
0.00571,
11.13558,
0.00865
],
[
5.2084,
2.0421,
-0.00194
],
[
5.35465,
8.12061,
0.10563
],
[
1.62906,
5.01889,
11.24048
],
[
1.81023,
10.97272,
11.19454
],
[
6.94124,
2.03584,
11.23986
],
[
7.03152,
8.11424,
11.26595
],
[
6.87076,
5.07267,
-0.00507
],
[
6.99674,
11.10209,
0.04701
],
[
1.78957,
1.99081,
-0.01527
],
[
1.7921,
8.05071,
-0.00359
],
[
1.72374,
3.01018,
5.49892
],
[
1.72208,
9.11214,
5.61055
],
[
6.96789,
5.99847,
5.49777
],
[
6.94538,
12.10229,
5.51389
],
[
6.96913,
3.0315,
5.73533
],
[
7.02464,
9.00089,
5.81207
],
[
1.78507,
6.00969,
5.65704
],
[
1.7773,
0.04824,
5.70528
],
[
-0.87285,
1.54224,
5.62621
],
[
-0.82529,
7.55446,
5.5587
],
[
4.34231,
4.59569,
5.69947
],
[
4.37914,
10.62113,
5.61512
],
[
-0.86515,
4.50055,
5.61194
],
[
-0.89612,
10.57082,
5.62078
],
[
4.34553,
1.51076,
5.59501
],
[
4.40656,
7.53661,
5.64718
],
[
3.50926,
3.05595,
4.46483
],
[
3.46715,
9.18088,
4.54207
],
[
8.70202,
6.04279,
4.43654
],
[
8.71686,
12.07054,
4.46412
],
[
5.21184,
3.01817,
6.80728
],
[
5.25713,
9.04406,
6.8225
],
[
0.02135,
6.04798,
6.76404
],
[
0.02153,
12.06667,
6.79066
],
[
3.46072,
0.12472,
4.41874
],
[
3.47153,
6.11018,
4.47001
],
[
8.6885,
3.05663,
4.49188
],
[
8.68408,
9.11916,
4.49413
],
[
5.22483,
12.06514,
6.70728
],
[
5.2828,
6.08531,
6.6872
],
[
0.00979,
3.05805,
6.75377
],
[
0.0955,
9.08746,
6.6372
],
[
0.82503,
1.46846,
4.46956
],
[
0.80766,
7.50134,
4.42539
],
[
6.04506,
4.51289,
4.47997
],
[
5.94959,
10.57677,
4.5332
],
[
7.87058,
1.48062,
6.76594
],
[
7.93866,
7.53717,
6.78751
],
[
2.60339,
4.5178,
6.6886
],
[
2.83965,
10.6672,
6.64194
],
[
6.12237,
1.52982,
4.47191
],
[
6.11987,
7.58567,
4.50812
],
[
0.88714,
4.52627,
4.44478
],
[
0.96091,
10.49658,
4.53537
],
[
2.60397,
1.54479,
6.76134
],
[
2.57096,
7.70353,
6.54963
],
[
7.81616,
4.54543,
6.76312
],
[
7.84876,
10.56872,
6.78437
],
[
10.42949,
3.07057,
-0.00552
],
[
0.06657,
9.08799,
0.02966
],
[
5.22698,
0.03067,
0.02611
],
[
5.11772,
6.12577,
0.10214
],
[
8.7198,
1.82756,
1.86721
],
[
8.78197,
7.85864,
1.89521
],
[
3.45947,
4.79805,
1.87262
],
[
3.5279,
10.80911,
1.84674
],
[
0.02653,
1.80284,
9.36051
],
[
0.00429,
7.68182,
9.36153
],
[
5.10713,
4.8295,
9.4186
],
[
5.24421,
10.89553,
9.41527
],
[
1.91936,
2.16287,
1.85487
],
[
2.00185,
8.22825,
1.8982
],
[
7.07843,
5.22296,
1.87551
],
[
7.13739,
11.2855,
1.92104
],
[
6.77315,
2.17946,
9.37351
],
[
6.9534,
8.32887,
9.40218
],
[
1.40408,
5.23218,
9.37403
],
[
1.61175,
11.22382,
9.38572
],
[
4.98196,
2.12787,
1.86032
],
[
5.04398,
8.21685,
1.95711
],
[
-0.29626,
5.08245,
1.86929
],
[
-0.21254,
11.17254,
1.88816
],
[
3.72338,
2.07306,
9.37815
],
[
4.08443,
8.08437,
9.54773
],
[
8.73519,
5.10797,
9.38627
],
[
8.96616,
11.2049,
9.39271
],
[
1.7604,
0.00898,
0.21754
],
[
1.65866,
6.043,
0.26774
],
[
6.9388,
3.0693,
0.22804
],
[
7.03978,
9.14269,
0.33046
],
[
6.93175,
6.12869,
11.0531
],
[
7.01947,
0.0486,
11.04801
],
[
1.77509,
3.09242,
10.9946
],
[
1.87473,
8.98151,
10.9963
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__02_24"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_6027145174722489306060152
|
6027145174722489306060152540413081529244598378608248691322223778699362142323394823266906481515681708773731573819872677423649411639515248196415252898045772
| 2025-04-16T18:30:27
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.171874
|
[
[
0.024523,
-1.010294,
-0.01972
],
[
-0.014106,
-0.047813,
0.009817
],
[
0.042368,
-0.056406,
0.013499
],
[
0.012694,
-0.013289,
-0.041444
],
[
-0.004944,
0.032374,
0.009122
],
[
-0.023802,
0.014261,
0.000613
],
[
0.007234,
0.01774,
0.013407
],
[
0.022904,
0.018154,
-0.001811
],
[
-0.020287,
-0.023494,
0.037394
],
[
-0.061209,
-0.037767,
-0.055959
],
[
0.030619,
0.002081,
-0.004523
],
[
-0.017681,
-0.003408,
-0.018867
],
[
-0.006955,
0.016186,
0.004169
],
[
0.020849,
-0.005783,
0.007303
],
[
-0.000618,
0.003336,
0.015036
],
[
0.011063,
0.080223,
0.01461
],
[
-0.124322,
-0.067057,
-0.036114
],
[
-0.035179,
0.022602,
0.064502
],
[
0.047244,
0.017684,
-0.028569
],
[
0.007667,
0.034572,
-0.019793
],
[
-0.003036,
-0.011629,
-0.006293
],
[
-0.004909,
-0.047832,
0.014909
],
[
-0.017436,
0.065399,
0.005729
],
[
-0.005925,
0.042719,
0.013397
],
[
0.055423,
-0.009553,
-0.019239
],
[
-0.107695,
0.022863,
-0.015483
],
[
0.095305,
-0.011667,
0.02449
],
[
-0.014995,
0.021186,
-0.001865
],
[
-0.032721,
0.024798,
-0.046058
],
[
-0.017437,
0.00382,
-0.011384
],
[
-0.009515,
-0.003966,
-0.004691
],
[
0.017305,
0.074067,
0.022546
],
[
0.019003,
-0.026511,
0.011408
],
[
-0.004315,
0.007639,
-0.003782
],
[
0.010114,
0.003191,
-0.030222
],
[
0.154419,
0.011267,
-0.012727
],
[
0.036181,
-0.049093,
-0.008593
],
[
0.008357,
0.014289,
-0.012592
],
[
0.030281,
0.026185,
0.008494
],
[
-0.018239,
-0.013005,
-0.045271
],
[
0.00632,
0.047743,
0.060607
],
[
-0.034434,
0.007111,
-0.057317
],
[
0.005162,
-0.000306,
0.053547
],
[
-0.004698,
0.037738,
-0.008204
],
[
-0.02835,
-0.035587,
-0.015878
],
[
0.020244,
0.026109,
-0.022479
],
[
0.033856,
0.008265,
-0.004959
],
[
-0.011936,
0.025309,
-0.01793
],
[
0.008281,
0.021541,
-0.041652
],
[
0.010803,
0.017683,
0.02559
],
[
0.084262,
0.001369,
-0.055457
],
[
0.032734,
-0.065202,
-0.002583
],
[
0.008549,
0.129204,
-0.03607
],
[
-0.075351,
-0.04891,
-0.025811
],
[
-0.024251,
0.045814,
0.023391
],
[
-0.064663,
-0.016678,
-0.079275
],
[
-0.017274,
0.019254,
0.052451
],
[
-0.082151,
0.001458,
-0.060015
],
[
-0.011344,
-0.004387,
0.034345
],
[
0.034477,
-0.08679,
-0.041383
],
[
-0.155362,
0.085801,
0.063424
],
[
0.003949,
0.077464,
-0.001755
],
[
0.043446,
0.098019,
-0.073878
],
[
0.074934,
-0.029938,
0.023055
],
[
-0.000098,
-0.022376,
0.067863
],
[
0.050032,
0.056178,
0.060606
],
[
0.020401,
0.049398,
-0.03868
],
[
-0.00341,
-0.052391,
0.076753
],
[
0.044482,
0.055795,
0.090104
],
[
-0.003732,
-0.023929,
0.036473
],
[
0.014543,
0.037541,
0.015215
],
[
0.023441,
0.112523,
0.079751
],
[
0.038146,
-0.034169,
-0.028546
],
[
-0.005292,
0.017998,
0.014943
],
[
-0.070295,
0.023109,
0.027414
],
[
0.112779,
0.044902,
0.050002
],
[
0.000656,
-0.022136,
-0.020281
],
[
0.02258,
-0.063746,
0.077985
],
[
0.038739,
0.148797,
0.100991
],
[
-0.045623,
0.03657,
0.032159
],
[
0.079542,
-0.046511,
0.02343
],
[
-0.005523,
0.03447,
-0.047423
],
[
-0.02281,
0.050228,
0.001403
],
[
0.023347,
-0.098223,
-0.034794
],
[
0.008293,
0.14177,
-0.010147
],
[
0.0289,
-0.085519,
-0.044784
],
[
0.04157,
0.053351,
-0.042771
],
[
0.050199,
0.083571,
-0.041005
],
[
-0.0824,
-0.089686,
-0.074867
],
[
0.000306,
-0.034533,
0.005543
],
[
-0.02811,
0.016413,
-0.035623
],
[
-0.015037,
0.013929,
-0.001397
],
[
-0.007353,
0.042235,
-0.021472
],
[
-0.01111,
-0.105113,
-0.075545
],
[
-0.042001,
0.110147,
-0.019135
],
[
-0.002669,
-0.011283,
0.017848
],
[
-0.020359,
0.019439,
0.060868
],
[
0.008564,
0.004824,
-0.091107
],
[
-0.001414,
-0.026064,
0.058944
],
[
-0.013337,
0.012614,
0.02369
],
[
-0.066167,
-0.026081,
-0.017515
],
[
-0.022509,
-0.07206,
-0.027455
],
[
0.040036,
0.005909,
-0.024006
],
[
0.02347,
0.033718,
0.02639
],
[
-0.028757,
-0.03089,
-0.045285
],
[
0.015187,
0.016936,
0.087624
],
[
-0.060189,
0.022989,
-0.036559
],
[
-0.165588,
-0.080956,
0.028532
],
[
0.062946,
0.141628,
0.037142
],
[
0.056782,
-0.080143,
0.018964
],
[
-0.046588,
0.118673,
0.020553
]
] |
[] | null | null | null | null | null | null | 1.010784
| 0.079072
| null |
CO_1226853596508883037796501
|
12268535965088830377965016867317505181486375446915647519465373873349007073377397777281512678559181201546960596793834055222726135697829731979255275677943065
|
5856757730357005032327703977107788794751253964224341385544909356686332163718548541335406080145990221627022963752255474094993098741406096001796923341161949
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17677,
1.66518,
7.0775
],
[
2.24935,
6.58607,
6.99876
],
[
2.275,
9.92328,
7.00098
],
[
6.96467,
2.26523,
3.66655
],
[
6.97543,
5.2828,
3.67263
],
[
7.00316,
8.26292,
3.6644
],
[
6.98386,
11.27544,
3.67037
],
[
6.84119,
0.78688,
8.94943
],
[
6.83816,
3.76295,
8.95475
],
[
6.8815,
6.75424,
8.96579
],
[
6.91406,
9.77087,
8.97719
],
[
2.32569,
2.27183,
1.62232
],
[
2.35746,
5.27462,
1.63722
],
[
2.38368,
8.2683,
1.64016
],
[
2.36672,
11.2693,
1.63543
],
[
5.15234,
0.73811,
6.54241
],
[
5.14773,
3.80426,
6.53112
],
[
5.18609,
6.79738,
6.5448
],
[
5.25966,
9.75161,
6.48782
],
[
3.99511,
2.29117,
4.0976
],
[
3.98519,
5.25929,
4.14914
],
[
3.99886,
8.25459,
4.15833
],
[
3.98242,
11.28854,
4.16144
],
[
0.53934,
0.74341,
9.46671
],
[
0.57878,
3.81794,
9.44092
],
[
0.57945,
6.79526,
9.46952
],
[
0.69267,
9.75168,
9.49308
],
[
8.60515,
2.27678,
1.14826
],
[
8.61358,
5.26435,
1.15959
],
[
8.6553,
8.27415,
1.18629
],
[
8.63026,
11.27674,
1.17761
],
[
0.75896,
0.78758,
4.20276
],
[
0.75189,
3.79864,
4.20272
],
[
0.76834,
6.75526,
4.2206
],
[
0.77706,
9.77295,
4.19712
],
[
8.42103,
2.29558,
6.38442
],
[
8.52835,
5.25533,
6.40317
],
[
8.54688,
8.27013,
6.40846
],
[
8.54971,
11.28186,
6.4042
],
[
5.36752,
0.75921,
1.07947
],
[
5.40047,
3.79601,
1.12601
],
[
5.37534,
6.77431,
1.06726
],
[
5.40872,
9.77242,
1.1452
],
[
3.86145,
2.29392,
9.58244
],
[
3.83759,
5.24878,
9.50448
],
[
3.90983,
8.27615,
9.52059
],
[
3.88602,
11.27384,
9.53006
],
[
2.59722,
0.77864,
3.56877
],
[
2.6127,
3.77547,
3.55182
],
[
2.60701,
6.76557,
3.57565
],
[
2.70197,
9.77227,
3.52205
],
[
6.42545,
2.27813,
6.9387
],
[
6.44354,
5.27377,
6.95173
],
[
6.54556,
8.20114,
7.04292
],
[
6.51213,
11.3459,
7.02533
],
[
7.22351,
0.7717,
1.73411
],
[
7.31589,
3.77211,
1.81491
],
[
7.24195,
6.76575,
1.71065
],
[
7.3292,
9.7708,
1.75355
],
[
1.87055,
2.2418,
9.21173
],
[
1.89196,
5.38283,
9.05376
],
[
2.07876,
8.28894,
8.91597
],
[
2.03777,
11.26556,
9.00315
],
[
3.62503,
0.6928,
0.26223
],
[
3.53713,
3.78978,
0.27137
],
[
3.63906,
6.84165,
0.23713
],
[
3.59262,
9.76031,
0.13843
],
[
5.69293,
2.20683,
10.42545
],
[
5.69992,
5.33066,
10.40302
],
[
5.67188,
8.22264,
10.35556
],
[
5.65101,
11.32223,
10.35761
],
[
8.24092,
0.80648,
5.0206
],
[
8.23679,
3.75924,
4.97522
],
[
8.25862,
6.76292,
4.99814
],
[
8.19401,
9.78484,
5.03145
],
[
1.0386,
2.31199,
5.3231
],
[
1.08948,
5.27426,
5.41323
],
[
1.14017,
8.18636,
5.53729
],
[
1.12187,
11.39289,
5.51639
],
[
4.40364,
0.74503,
8.32312
],
[
4.49391,
3.75378,
8.31527
],
[
4.4519,
6.81917,
8.3283
],
[
4.41742,
9.77874,
8.40339
],
[
4.81432,
2.16949,
2.2944
],
[
4.82197,
5.37907,
2.30019
],
[
4.84492,
8.17787,
2.27413
],
[
4.83855,
11.35841,
2.28112
],
[
9.08848,
0.86432,
7.63794
],
[
8.97209,
3.67629,
7.60453
],
[
9.12917,
6.73437,
7.66437
],
[
9.10257,
9.80303,
7.62062
],
[
0.23674,
2.26318,
3.03996
],
[
0.23956,
5.29516,
3.05815
],
[
0.22138,
8.1632,
3.01843
],
[
0.21627,
11.3736,
3.01157
],
[
0.77467,
0.76682,
0.72518
],
[
0.75725,
3.78158,
0.78023
],
[
0.80772,
6.76479,
0.71555
],
[
0.80661,
9.76754,
0.80717
],
[
8.36601,
2.28084,
9.86583
],
[
8.40482,
5.22513,
9.83627
],
[
8.50064,
8.21822,
9.83278
],
[
8.45687,
11.3156,
9.83346
],
[
5.43244,
0.74202,
4.6365
],
[
5.41666,
3.79457,
4.58716
],
[
5.4432,
6.79558,
4.64176
],
[
5.41955,
9.75934,
4.52049
],
[
4.05875,
2.29097,
6.09056
],
[
3.99115,
5.30136,
6.1469
],
[
3.86062,
8.18374,
6.14865
],
[
3.88173,
11.37229,
6.13462
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__03_5"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1149700562945452058631907
|
11497005629454520586319070758943733433859671924770092323538855096370335156323468585756370512592802711616873659559582653273365478125595294499888914458922139
| 2025-04-16T21:37:22
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.970046
|
[
[
0.004323,
0.002483,
0.00842
],
[
0.007106,
0.010194,
0.005004
],
[
0.000755,
-0.004912,
0.00541
],
[
-0.013447,
-0.005335,
-0.002361
],
[
-0.006086,
-0.003816,
0.003178
],
[
-0.003609,
0.008699,
0.003271
],
[
-0.016311,
-0.002446,
-0.007065
],
[
-0.002291,
-0.00523,
0.010351
],
[
-0.004679,
0.003562,
0.016194
],
[
0.003004,
0.007248,
0.008294
],
[
-0.013412,
-0.004819,
0.01554
],
[
0.023345,
0.01636,
0.011788
],
[
0.00535,
-0.020033,
-0.024759
],
[
0.000427,
-0.000396,
-0.000935
],
[
-0.018924,
0.004475,
0.002175
],
[
0.006285,
0.035995,
-0.046717
],
[
-0.02489,
0.004111,
-0.025469
],
[
-0.011969,
0.02989,
-0.024196
],
[
0.025469,
-0.012897,
-0.04431
],
[
0.016834,
0.003491,
0.030998
],
[
-0.022955,
0.026454,
0.024295
],
[
0.014684,
-0.07852,
-0.000635
],
[
0.10505,
0.036563,
0.009177
],
[
-0.025576,
-0.004331,
0.012576
],
[
0.011237,
0.011103,
0.008499
],
[
-0.007424,
-0.004246,
0.034917
],
[
0.003087,
-0.000873,
-0.037202
],
[
-0.033103,
0.004697,
-0.025793
],
[
-0.005642,
0.00294,
-0.010733
],
[
0.002408,
-0.007272,
0.029402
],
[
-0.010637,
-0.001311,
0.022196
],
[
-0.003781,
-0.012335,
0.013241
],
[
0.016591,
0.011025,
0.041087
],
[
0.017901,
0.007658,
-0.017464
],
[
-0.003972,
0.001441,
0.006504
],
[
-0.005911,
0.010932,
-0.011389
],
[
-0.004187,
-0.00708,
-0.017062
],
[
-0.024668,
-0.006108,
-0.024502
],
[
-0.022757,
-0.002459,
-0.009491
],
[
0.018977,
0.009425,
-0.005605
],
[
0.012639,
0.006143,
-0.004192
],
[
0.052268,
-0.004511,
-0.000733
],
[
0.026586,
-0.012021,
-0.013599
],
[
-0.006205,
0.023795,
-0.015634
],
[
0.004192,
0.023089,
-0.016975
],
[
0.009388,
0.038604,
-0.018123
],
[
-0.007442,
0.010909,
-0.008124
],
[
0.009573,
-0.027932,
-0.011146
],
[
0.001895,
-0.032213,
-0.011299
],
[
0.002134,
-0.012145,
-0.014352
],
[
0.021637,
-0.056576,
-0.027272
],
[
0.011235,
-0.006101,
0.016989
],
[
-0.010282,
0.012508,
0.021679
],
[
-0.001584,
-0.004804,
0.019327
],
[
-0.009441,
-0.004798,
0.036067
],
[
-0.002059,
0.00216,
0.0017
],
[
-0.003499,
-0.007206,
-0.009055
],
[
0.006428,
0.005155,
-0.005983
],
[
-0.003918,
0.002132,
-0.011832
],
[
0.000938,
0.005923,
0.004914
],
[
0.007753,
0.009631,
0.012974
],
[
0.006456,
0.002446,
0.01796
],
[
-0.010213,
0.011359,
0.011471
],
[
0.00698,
0.016656,
0.012684
],
[
0.001892,
0.002873,
-0.020987
],
[
0.001865,
0.007529,
0.008868
],
[
0.024538,
0.000934,
-0.005434
],
[
0.00166,
0.005251,
0.009099
],
[
-0.028092,
-0.020595,
-0.008405
],
[
-0.004139,
-0.007242,
0.016311
],
[
-0.008436,
-0.000395,
0.028744
],
[
0.020714,
-0.000577,
0.00126
],
[
0.008028,
0.000404,
0.001714
],
[
-0.000616,
-0.009498,
-0.02346
],
[
0.007177,
0.02611,
0.007824
],
[
0.002465,
-0.003783,
0.021085
],
[
0.003276,
0.005151,
0.01434
],
[
0.001968,
-0.013778,
0.013063
],
[
-0.02008,
0.027131,
0.004071
],
[
0.002464,
0.017736,
-0.00214
],
[
0.009661,
0.018275,
-0.025012
],
[
0.011057,
-0.009702,
-0.003144
],
[
-0.000275,
-0.002226,
0.006584
],
[
0.004913,
0.00619,
-0.023297
],
[
-0.001344,
-0.000217,
0.011028
],
[
-0.008185,
-0.009232,
-0.005896
],
[
0.000727,
-0.000878,
0.041767
],
[
-0.003574,
-0.035775,
0.023026
],
[
-0.022365,
-0.003806,
0.012541
],
[
-0.023089,
-0.034294,
0.054279
],
[
-0.019222,
0.005494,
0.013016
],
[
0.038396,
-0.011528,
-0.02417
],
[
0.012516,
-0.013732,
-0.030087
],
[
-0.013244,
0.057537,
0.009669
],
[
0.00818,
-0.021413,
-0.034776
],
[
0.014646,
-0.010288,
0.000913
],
[
-0.005204,
-0.010702,
0.000827
],
[
0.020769,
-0.005109,
0.045808
],
[
0.021614,
-0.004748,
0.001531
],
[
-0.02378,
0.001341,
-0.041909
],
[
-0.046035,
0.001199,
-0.034107
],
[
-0.003064,
-0.004533,
0.01013
],
[
-0.016335,
-0.027509,
-0.035224
],
[
-0.002917,
-0.01657,
0.004072
],
[
-0.022019,
0.009125,
0.058553
],
[
-0.008283,
-0.022939,
-0.004706
],
[
0.000258,
0.014995,
0.008453
],
[
0.014762,
0.002877,
-0.037876
],
[
-0.078137,
-0.059408,
0.035379
],
[
-0.017289,
0.017277,
-0.032122
],
[
0.02325,
0.016982,
-0.020725
],
[
0.007605,
0.005108,
-0.022927
],
[
-0.007024,
0.018249,
-0.004888
],
[
-0.009215,
0.003951,
-0.002034
],
[
0.001491,
0.003438,
-0.001385
],
[
-0.021967,
0.003057,
-0.003672
],
[
0.004132,
0.008471,
0.000034
],
[
0.011065,
0.015283,
0.009543
],
[
0.01078,
-0.008019,
0.000574
]
] |
[] | null | null | null | null | null | null | 0.111609
| 0.027711
| null |
CO_6814957859937818980191291
|
6814957859937818980191291183972409219647440938953654533094625549227870564958599754232454588456794253608828332419252051769318682408668781838868273441809305
|
5425040328968080506199863812197692115795498792565317599135234238399237659480726741548879420197236260524744716102516982859671915380983820309237786088592605
|
[
[
10.450028521,
0.014243567,
0.008279255
],
[
-0.005108712,
12.080229412,
0.006108367
],
[
-1.708899047,
0.000286389,
11.238627512
]
] |
[
[
3.52036,
-0.00475,
8.42706
],
[
8.75403,
3.05392,
8.44359
],
[
8.74987,
9.07517,
8.43683
],
[
5.20607,
6.05251,
2.82453
],
[
5.2179,
0.00636,
2.82249
],
[
-0.01307,
3.02498,
2.81157
],
[
-0.01908,
9.05597,
2.81859
],
[
6.95777,
3.03388,
2.76024
],
[
6.95708,
9.06823,
2.75865
],
[
1.75537,
0.00813,
2.74953
],
[
1.74078,
6.04589,
2.78308
],
[
1.84656,
3.12102,
8.47877
],
[
1.81042,
8.97223,
8.4921
],
[
6.99742,
0.01672,
8.4938
],
[
6.87591,
6.06918,
8.48387
],
[
8.71467,
0.01627,
2.54632
],
[
8.71309,
6.04893,
2.53948
],
[
3.48852,
3.02889,
2.53652
],
[
3.48471,
9.06713,
2.55236
],
[
0.04331,
0.0085,
8.70036
],
[
0.03723,
6.04348,
8.72342
],
[
5.22999,
3.06479,
8.71967
],
[
5.22006,
9.03976,
8.7207
],
[
-0.00796,
5.06561,
-0.00952
],
[
0.00507,
11.08322,
0.00964
],
[
5.22779,
2.02083,
0.00457
],
[
5.21223,
8.04071,
-0.00305
],
[
1.77688,
5.02943,
11.22855
],
[
1.7421,
11.04148,
11.23385
],
[
6.96443,
2.01148,
11.23473
],
[
6.96203,
8.04721,
11.24308
],
[
6.96269,
5.03154,
0.00278
],
[
6.99963,
11.05145,
0.0117
],
[
1.78405,
2.00379,
-0.00565
],
[
1.77361,
8.02688,
0.01914
],
[
1.73168,
2.98712,
5.48158
],
[
1.73551,
9.06387,
5.50198
],
[
6.98037,
6.02044,
5.48356
],
[
6.945,
12.06481,
5.51505
],
[
7.00324,
3.01766,
5.74391
],
[
6.99362,
9.03414,
5.73835
],
[
1.81002,
5.99821,
5.80571
],
[
1.77775,
12.07644,
5.75775
],
[
-0.8686,
1.52952,
5.6252
],
[
-0.83284,
7.57275,
5.62776
],
[
4.37137,
4.57294,
5.6876
],
[
4.35694,
10.58444,
5.62282
],
[
-0.84341,
4.50674,
5.62655
],
[
-0.89633,
10.54113,
5.64582
],
[
4.37668,
1.49767,
5.61838
],
[
4.37492,
7.49624,
5.68164
],
[
3.5142,
3.00888,
4.44372
],
[
3.48355,
9.07778,
4.45305
],
[
8.73979,
6.04812,
4.45541
],
[
8.7402,
12.07003,
4.46596
],
[
5.23211,
3.00963,
6.79915
],
[
5.23017,
9.05421,
6.80151
],
[
0.02092,
6.03669,
6.80261
],
[
0.00481,
12.05919,
6.78913
],
[
3.48078,
0.0299,
4.49065
],
[
3.47227,
6.07886,
4.50708
],
[
8.7045,
3.05532,
4.4916
],
[
8.69597,
9.10238,
4.49489
],
[
5.26009,
0.02613,
6.75242
],
[
5.32862,
6.0639,
6.67405
],
[
0.03231,
3.03758,
6.74559
],
[
0.04266,
9.08836,
6.74387
],
[
0.84345,
1.45765,
4.47832
],
[
0.81292,
7.55612,
4.48451
],
[
6.06066,
4.50156,
4.48171
],
[
6.05973,
10.54491,
4.4862
],
[
7.89829,
1.49083,
6.77116
],
[
7.91355,
7.54275,
6.75223
],
[
2.63256,
4.4404,
6.66884
],
[
2.66777,
10.53638,
6.75462
],
[
6.13452,
1.50839,
4.47718
],
[
6.11659,
7.56436,
4.47582
],
[
0.89537,
4.53231,
4.47588
],
[
0.95581,
10.46987,
4.51935
],
[
2.61383,
1.49827,
6.76582
],
[
2.52616,
7.72521,
6.57205
],
[
7.84303,
4.53416,
6.76452
],
[
7.83266,
10.57239,
6.78005
],
[
0.00086,
3.05384,
-0.01643
],
[
-0.0037,
9.10183,
0.01533
],
[
5.21886,
0.03032,
-0.00063
],
[
5.21652,
6.07318,
0.11153
],
[
8.74803,
1.79903,
1.86648
],
[
8.74486,
7.83252,
1.87378
],
[
3.50956,
4.81029,
1.87397
],
[
3.51713,
10.84595,
1.866
],
[
0.03066,
1.79788,
9.36655
],
[
-0.01951,
7.83013,
9.39255
],
[
5.22536,
4.78659,
9.4285
],
[
5.22345,
10.84258,
9.38916
],
[
1.92233,
2.1726,
1.86918
],
[
1.92347,
8.21201,
1.88519
],
[
7.14866,
5.1972,
1.88594
],
[
7.14628,
11.24267,
1.88101
],
[
6.80842,
2.18496,
9.37515
],
[
6.82413,
8.23861,
9.38229
],
[
1.54631,
5.19277,
9.41659
],
[
1.58614,
11.19375,
9.36843
],
[
5.0033,
2.09701,
1.87029
],
[
4.99968,
8.15507,
1.8734
],
[
-0.21551,
5.11987,
1.86285
],
[
-0.21129,
11.16374,
1.88463
],
[
3.7423,
2.082,
9.38371
],
[
3.7389,
8.16548,
9.41583
],
[
8.9207,
5.16851,
9.37763
],
[
8.96098,
11.18158,
9.39231
],
[
1.74787,
0.03307,
0.22433
],
[
1.72814,
6.07579,
0.24706
],
[
6.96075,
3.04609,
0.25075
],
[
6.9736,
9.09319,
0.25082
],
[
6.98234,
6.08859,
11.02871
],
[
6.99665,
0.03983,
11.0196
],
[
1.78478,
3.05252,
11.02088
],
[
1.7595,
9.07747,
11.02609
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__file1_18"
] | null |
data/MD/7584/MD_7519239647852752204407584.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "2", "NSW": "100", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LORBIT": "11", "#NEDOS": "602", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 6 0", "#LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7519239647852752204407584844983913291330128349922361300210062915748359303050463894876537241136972052855744557493565452475523707850886131828309278613706294", "id": "MD_7519239647852752204407584"}
|
PO_1150829253597757013968094
|
11508292535977570139680945404441744964514814693918603256966553486206715746576110002839871472212079645853478680725719428610521723482321827052298401179925607
| 2025-04-16T18:33:20
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.358454
|
[
[
0.010708,
0.02738,
0.001112
],
[
-0.168311,
0.681216,
-0.100519
],
[
0.015994,
0.018908,
0.013789
],
[
-0.066263,
-0.011908,
0.002718
],
[
0.008966,
-0.011636,
0.003025
],
[
0.016864,
-0.009171,
0.011867
],
[
-0.001272,
0.002408,
-0.00408
],
[
-0.020528,
-0.004593,
-0.006113
],
[
0.004058,
-0.013923,
0.000891
],
[
-0.016931,
-0.020885,
-0.021778
],
[
-0.003578,
0.000992,
0.016444
],
[
0.008168,
-0.003194,
0.031048
],
[
0.00847,
-0.01034,
0.001699
],
[
-0.002812,
0.002599,
-0.001301
],
[
0.029863,
-0.028353,
-0.014533
],
[
-0.000206,
-0.009473,
0.002269
],
[
0.019523,
-0.013737,
0.011226
],
[
0.001885,
-0.011773,
-0.006488
],
[
-0.002717,
-0.002007,
-0.029398
],
[
-0.011978,
0.001147,
-0.006015
],
[
0.103435,
0.03849,
0.023955
],
[
0.00626,
-0.00892,
-0.007066
],
[
-0.050122,
-0.035345,
0.00169
],
[
0.046599,
0.018388,
0.000033
],
[
0.005546,
-0.022691,
-0.001115
],
[
0.006723,
-0.014309,
0.008148
],
[
-0.058033,
-0.037999,
-0.034839
],
[
0.04621,
-0.003133,
-0.00178
],
[
-0.024415,
0.028246,
0.021515
],
[
0.00853,
-0.009396,
-0.006266
],
[
-0.029104,
-0.02882,
-0.007865
],
[
0.028924,
-0.020168,
0.000576
],
[
0.006713,
-0.01908,
-0.009409
],
[
-0.004282,
0.002523,
0.013395
],
[
0.002109,
-0.013232,
0.010671
],
[
0.003664,
-0.010591,
-0.008291
],
[
0.00138,
-0.016648,
-0.047242
],
[
0.00327,
0.008566,
-0.010118
],
[
0.000576,
-0.017127,
0.002749
],
[
0.014347,
-0.00348,
0.005893
],
[
-0.012367,
0.018728,
-0.029037
],
[
0.011322,
-0.001086,
0.064461
],
[
0.002262,
-0.023437,
0.020206
],
[
0.012717,
-0.004977,
0.001845
],
[
-0.001818,
0.010548,
0.022517
],
[
0.009049,
-0.010213,
-0.00507
],
[
-0.012036,
-0.016563,
0.003648
],
[
0.009064,
0.003111,
0.007276
],
[
0.030931,
-0.011484,
0.008205
],
[
0.012252,
-0.003624,
0.011094
],
[
-0.011856,
-0.016389,
0.01105
],
[
0.001934,
-0.017966,
-0.010814
],
[
0.004613,
-0.039868,
-0.031042
],
[
0.01006,
0.002077,
0.003542
],
[
0.00818,
0.002275,
-0.002641
],
[
0.006355,
-0.000603,
-0.002105
],
[
-0.013469,
0.005087,
-0.004153
],
[
-0.001718,
-0.001144,
0.014945
],
[
-0.003509,
-0.003682,
0.001274
],
[
0.011612,
-0.038623,
0.031063
],
[
-0.005877,
-0.01248,
0.02034
],
[
0.003389,
0.001249,
0.00166
],
[
0.001768,
-0.004595,
-0.002296
],
[
0.014048,
0.016679,
0.021641
],
[
0.01522,
-0.008829,
-0.008211
],
[
0.009317,
-0.004971,
-0.001833
],
[
-0.017512,
0.001845,
0.035698
],
[
0.009193,
-0.003681,
0.005889
],
[
-0.005738,
0.018281,
0.019474
],
[
0.001489,
-0.003813,
0.002468
],
[
0.043862,
-0.016616,
-0.013269
],
[
0.013084,
0.007868,
0.004481
],
[
-0.010708,
0.005433,
-0.019439
],
[
0.010016,
-0.031869,
-0.007932
],
[
-0.062112,
-0.050929,
0.045732
],
[
0.003512,
-0.007051,
0.003912
],
[
-0.006512,
-0.008162,
-0.013337
],
[
0.000099,
0.000728,
0.013434
],
[
-0.001901,
-0.00637,
-0.010993
],
[
0.006829,
-0.019055,
0.002038
],
[
-0.017676,
0.012079,
0.011109
],
[
0.00908,
-0.001218,
-0.002421
],
[
-0.005307,
0.002466,
0.002576
],
[
-0.001929,
0.00084,
0.005609
],
[
-0.026429,
-0.001768,
-0.001953
],
[
0.000558,
-0.002146,
0.002762
],
[
0.030467,
-0.02661,
0.011838
],
[
0.008116,
-0.011598,
-0.005349
],
[
-0.016308,
-0.015351,
-0.01463
],
[
0.001241,
0.00118,
0.001289
],
[
-0.003759,
0.013869,
0.008632
],
[
0.004637,
-0.00956,
-0.002859
],
[
0.00791,
0.066314,
0.014157
],
[
0.034613,
-0.015933,
0.002203
],
[
-0.00288,
-0.021089,
-0.009159
],
[
-0.005398,
-0.000737,
0.003566
],
[
-0.032111,
-0.014278,
-0.005146
],
[
0.016432,
-0.016173,
0.006882
],
[
0.010665,
-0.021568,
-0.015018
],
[
0.008169,
0.002215,
-0.003622
],
[
-0.045719,
-0.036316,
-0.000856
],
[
0.048346,
-0.028935,
0.027317
],
[
-0.00067,
-0.016665,
-0.000811
],
[
0.00318,
-0.01353,
0.006556
],
[
-0.017047,
-0.03072,
-0.028325
],
[
0.017645,
0.006693,
-0.008028
],
[
0.006156,
-0.006077,
-0.001758
],
[
0.008523,
0.000635,
0.002917
],
[
-0.12921,
0.02293,
-0.046978
],
[
0.064948,
0.03863,
-0.012323
],
[
0.003303,
-0.017193,
-0.000923
],
[
0.000632,
0.005031,
-0.00146
],
[
0.023541,
0.015239,
-0.007716
],
[
0.006458,
-0.01066,
0.006029
],
[
-0.023638,
-0.023228,
-0.030136
],
[
0.010964,
-0.012132,
-0.011613
],
[
-0.004009,
-0.003185,
-0.012396
],
[
0.002797,
-0.014965,
0.016116
],
[
-0.039569,
0.038757,
0.0177
]
] |
[] | null | null | null | null | null | null | 0.708864
| 0.032729
| null |
CO_1255736265936828758221205
|
12557362659368287582212056069487234331820862042397987433029305446757053397133970409080168482192973948467882025896235724245011860689876566988447936557958001
|
8569633809864239174652618785331710462202667257819126056531031290377284602917712678400248978572141314652458729435468106288082225143469588142108394578591458
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.48552,
-0.0311,
8.4344
],
[
1.97715,
8.29734,
8.64249
],
[
8.72033,
3.00517,
8.44211
],
[
8.87199,
9.1047,
8.41651
],
[
5.16706,
6.06135,
2.82956
],
[
5.17389,
0.029,
2.78499
],
[
-0.02565,
3.00566,
2.82175
],
[
0.03279,
9.07888,
2.81186
],
[
6.9265,
3.04617,
2.75266
],
[
6.99918,
9.10721,
2.82195
],
[
1.77669,
0.02374,
2.70238
],
[
1.67383,
6.02513,
2.74246
],
[
1.84231,
3.18887,
8.4778
],
[
7.00458,
-0.00437,
8.49869
],
[
6.78917,
6.13249,
8.52215
],
[
8.71478,
0.05256,
2.54092
],
[
8.65901,
6.05777,
2.53418
],
[
3.45176,
3.0474,
2.53663
],
[
3.51516,
9.05876,
2.61667
],
[
0.10546,
-0.03764,
8.70635
],
[
-0.13327,
5.95849,
8.68375
],
[
5.20194,
3.07674,
8.71814
],
[
5.33506,
9.08691,
8.76261
],
[
-0.11303,
5.01354,
-0.01013
],
[
0.0241,
11.12369,
0.01379
],
[
5.18835,
2.03096,
-0.01633
],
[
5.38342,
8.03105,
0.09164
],
[
1.70249,
5.07289,
11.22798
],
[
1.73926,
10.91411,
11.18523
],
[
6.93069,
2.02261,
11.22913
],
[
7.05448,
8.09113,
11.28025
],
[
6.90468,
5.04891,
0.0083
],
[
6.97816,
11.0999,
0.04063
],
[
1.80531,
1.99925,
-0.04448
],
[
1.78447,
7.98348,
0.04379
],
[
1.72474,
3.00094,
5.49121
],
[
1.7328,
9.09145,
5.54614
],
[
6.98118,
5.98994,
5.50151
],
[
6.95009,
12.09773,
5.50834
],
[
6.97475,
3.02336,
5.73568
],
[
7.02529,
8.99324,
5.81833
],
[
1.80726,
6.01194,
5.72057
],
[
1.79285,
0.03704,
5.69418
],
[
-0.87016,
1.53065,
5.62943
],
[
-0.81111,
7.55765,
5.58157
],
[
4.35192,
4.58812,
5.69064
],
[
4.38782,
10.60878,
5.62468
],
[
-0.85535,
4.49415,
5.61951
],
[
-0.87789,
10.55844,
5.63419
],
[
4.34125,
1.50667,
5.57609
],
[
4.41653,
7.51873,
5.68372
],
[
3.50721,
3.05603,
4.44426
],
[
3.49863,
9.19758,
4.53291
],
[
8.71879,
6.04438,
4.45001
],
[
8.71782,
12.06088,
4.4613
],
[
5.21186,
3.00166,
6.79549
],
[
5.27443,
9.02386,
6.85761
],
[
0.02835,
6.04847,
6.77428
],
[
0.03195,
12.05541,
6.78812
],
[
3.45013,
0.12832,
4.404
],
[
3.47764,
6.10931,
4.48725
],
[
8.68716,
3.04986,
4.49758
],
[
8.70303,
9.11556,
4.51287
],
[
5.21797,
-0.03042,
6.69277
],
[
5.30832,
6.06215,
6.68482
],
[
0.00951,
3.05299,
6.75685
],
[
0.15591,
9.07702,
6.70813
],
[
0.82251,
1.46499,
4.46491
],
[
0.82074,
7.52521,
4.43646
],
[
6.0524,
4.50527,
4.47982
],
[
5.95123,
10.57019,
4.53618
],
[
7.86806,
1.46678,
6.76578
],
[
7.95288,
7.53762,
6.79593
],
[
2.6111,
4.48175,
6.66536
],
[
2.84113,
10.63737,
6.6615
],
[
6.11959,
1.51847,
4.46322
],
[
6.12983,
7.58622,
4.52431
],
[
0.88285,
4.52643,
4.45641
],
[
0.96414,
10.49611,
4.52676
],
[
2.60393,
1.534,
6.75118
],
[
2.58378,
7.71395,
6.53736
],
[
7.82317,
4.53159,
6.76542
],
[
7.85447,
10.56743,
6.78147
],
[
10.42708,
3.0443,
-0.05504
],
[
0.04364,
9.11876,
0.09396
],
[
5.21157,
0.03996,
-0.009
],
[
5.15497,
6.08755,
0.16673
],
[
8.71641,
1.82859,
1.86069
],
[
8.78085,
7.84907,
1.90893
],
[
3.45896,
4.817,
1.87121
],
[
3.51155,
10.78972,
1.82969
],
[
0.07061,
1.77503,
9.33438
],
[
-0.08373,
7.72642,
9.42506
],
[
5.14439,
4.80646,
9.43371
],
[
5.21858,
10.87414,
9.41179
],
[
1.90839,
2.17996,
1.83399
],
[
1.98851,
8.19076,
1.90354
],
[
7.09592,
5.20796,
1.8915
],
[
7.13009,
11.28401,
1.91405
],
[
6.75852,
2.16192,
9.36304
],
[
6.95361,
8.32052,
9.42085
],
[
1.47774,
5.3088,
9.40103
],
[
1.59579,
11.03699,
9.32853
],
[
4.96229,
2.12008,
1.84943
],
[
5.06377,
8.19614,
1.94738
],
[
-0.30421,
5.06521,
1.85825
],
[
-0.20005,
11.2054,
1.88846
],
[
3.70977,
2.08553,
9.36296
],
[
4.00743,
8.01407,
9.51654
],
[
8.77445,
5.11512,
9.37517
],
[
8.9663,
11.20295,
9.39637
],
[
1.79429,
0.01987,
0.18566
],
[
1.63284,
6.04459,
0.27798
],
[
6.93106,
3.06169,
0.23709
],
[
7.01617,
9.13706,
0.31326
],
[
6.91429,
6.12423,
11.04724
],
[
7.01171,
0.04461,
11.03848
],
[
1.76333,
3.10245,
10.97954
],
[
1.81748,
8.96288,
10.9992
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__01_29"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_6038838930736149568436178
|
6038838930736149568436178165176565609668616116268675190457980712693674335309557560606781191619482286091646149085679155169820635383110650155090863827822977
| 2025-04-16T21:14:40
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.168496
|
[
[
0.07978,
0.86298,
-0.09818
],
[
0.019072,
0.124015,
-0.012609
],
[
-0.036478,
0.018303,
0.014616
],
[
0.004978,
-0.001189,
-0.004959
],
[
0.009446,
-0.012828,
-0.009442
],
[
0.004348,
-0.004476,
0.009452
],
[
-0.007154,
-0.01498,
-0.00465
],
[
-0.006585,
-0.015715,
-0.01519
],
[
0.012954,
-0.007193,
0.008507
],
[
0.017179,
-0.001722,
0.021568
],
[
-0.0275,
-0.000871,
0.007393
],
[
0.008731,
-0.008315,
0.0287
],
[
0.007705,
-0.015297,
-0.004645
],
[
-0.009477,
-0.006841,
-0.005687
],
[
-0.019057,
-0.001618,
-0.006432
],
[
-0.115082,
0.002451,
-0.044577
],
[
0.047938,
0.003406,
0.004772
],
[
0.025388,
-0.008519,
-0.008884
],
[
-0.028786,
-0.054486,
0.035959
],
[
0.009518,
-0.003203,
0.008257
],
[
0.009187,
-0.028214,
-0.000957
],
[
0.021826,
-0.004384,
-0.018181
],
[
0.001402,
-0.022162,
-0.030234
],
[
0.030424,
0.032882,
-0.045628
],
[
-0.023257,
-0.032512,
0.008565
],
[
0.053301,
-0.022734,
0.002582
],
[
-0.078045,
0.002664,
0.001126
],
[
-0.000699,
-0.02067,
0.000255
],
[
0.001314,
-0.019736,
0.004272
],
[
-0.022053,
-0.006759,
0.001299
],
[
-0.021259,
0.013068,
-0.019216
],
[
0.008228,
0.004958,
0.037731
],
[
0.001543,
-0.032158,
0.027833
],
[
0.005456,
-0.008059,
-0.027107
],
[
0.01047,
0.007607,
0.001531
],
[
0.032891,
-0.008787,
0.007386
],
[
-0.008158,
0.027988,
0.005109
],
[
-0.00114,
-0.011139,
0.000046
],
[
-0.055952,
-0.034131,
0.000702
],
[
-0.006478,
0.005394,
0.000571
],
[
-0.022274,
-0.025288,
-0.04255
],
[
-0.002124,
-0.019243,
0.044681
],
[
-0.023396,
-0.00838,
-0.017642
],
[
-0.015205,
-0.024816,
-0.066626
],
[
0.032353,
-0.003488,
-0.005167
],
[
0.032142,
-0.019498,
0.000633
],
[
-0.022305,
0.002934,
0.002751
],
[
0.020383,
-0.01245,
0.017257
],
[
0.004097,
-0.007173,
0.023082
],
[
0.067471,
-0.004951,
-0.056397
],
[
-0.002201,
-0.011626,
-0.019154
],
[
0.030774,
0.066658,
-0.012559
],
[
0.008643,
0.022031,
0.020348
],
[
-0.034429,
0.025233,
-0.027765
],
[
-0.025316,
-0.157976,
-0.031081
],
[
-0.003046,
-0.000706,
0.028932
],
[
-0.055286,
-0.020972,
-0.057322
],
[
0.001718,
-0.011516,
0.004034
],
[
-0.065028,
-0.001761,
-0.033159
],
[
-0.018736,
0.050096,
-0.196614
],
[
0.036818,
-0.001315,
-0.081997
],
[
0.022523,
-0.020793,
0.008948
],
[
-0.098423,
-0.083941,
0.034182
],
[
-0.025667,
0.047205,
0.036077
],
[
0.042446,
-0.015036,
0.010799
],
[
0.014196,
-0.008263,
0.007343
],
[
0.04014,
-0.064359,
0.082746
],
[
0.020625,
0.027791,
0.013904
],
[
0.006653,
-0.040199,
0.047076
],
[
0.009923,
0.02211,
0.067127
],
[
0.021482,
-0.054457,
0.081207
],
[
-0.00418,
-0.017559,
-0.007933
],
[
0.006498,
-0.016377,
0.025165
],
[
-0.044453,
-0.006618,
0.036932
],
[
0.005391,
0.006148,
0.022536
],
[
0.020101,
-0.009931,
0.087935
],
[
0.034977,
-0.082415,
0.102732
],
[
0.0249,
0.067892,
0.061382
],
[
0.003698,
-0.003764,
0.004156
],
[
0.056875,
-0.00381,
-0.024781
],
[
0.032327,
0.017373,
0.000459
],
[
0.045169,
0.014485,
0.014863
],
[
0.051175,
-0.072844,
-0.036061
],
[
0.016289,
0.074389,
-0.020841
],
[
0.029263,
-0.051491,
-0.037819
],
[
0.054624,
0.055559,
-0.008661
],
[
0.011746,
-0.116927,
-0.021311
],
[
-0.21525,
-0.076229,
-0.023389
],
[
-0.053697,
0.03111,
0.021046
],
[
-0.021494,
0.028845,
0.009143
],
[
-0.013387,
-0.017718,
0.039337
],
[
0.000243,
0.000168,
0.026791
],
[
-0.027274,
-0.096571,
-0.030773
],
[
-0.035477,
0.076087,
-0.041908
],
[
-0.003242,
-0.005742,
0.001599
],
[
-0.005594,
0.009757,
0.016843
],
[
0.025134,
-0.028789,
-0.033465
],
[
0.000243,
-0.014665,
0.010833
],
[
-0.00871,
0.001064,
-0.048259
],
[
0.007664,
-0.023969,
-0.010576
],
[
0.02122,
-0.012931,
0.003801
],
[
0.015938,
0.032566,
-0.00171
],
[
-0.048128,
-0.011558,
0.019455
],
[
-0.036762,
-0.00363,
-0.027936
],
[
0.023698,
0.008094,
0.005032
],
[
-0.00477,
-0.010477,
-0.025944
],
[
0.023318,
-0.035027,
0.067121
],
[
-0.041987,
0.076937,
0.026229
],
[
-0.004757,
0.013246,
0.027307
],
[
0.038201,
0.048094,
-0.005977
],
[
0.065596,
-0.185641,
0.0119
]
] |
[] | null | null | null | null | null | null | 0.872203
| 0.060532
| null |
CO_8878864023746330613704100
|
887886402374633061370410020413751665293100498032855932750725633449673690834344677154239460014914271941042027013036486735425716046257192585096150539316664
|
10625394875748725697175839173394106988074257607281674396659902840892053686988326890001206670080154999982336177933239022442034157247360107140056927181501465
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17302,
2.87546,
7.1264
],
[
2.27166,
6.58244,
7.00644
],
[
2.25294,
9.94824,
6.99575
],
[
6.96374,
2.27372,
3.66053
],
[
6.97256,
5.25649,
3.68647
],
[
6.98025,
8.27193,
3.66133
],
[
6.99147,
11.25477,
3.69038
],
[
6.84768,
0.79333,
8.97415
],
[
6.84705,
3.75513,
8.947
],
[
6.90702,
6.77158,
8.96091
],
[
6.87162,
9.79692,
8.94238
],
[
2.31928,
2.26986,
1.59638
],
[
2.35215,
5.27743,
1.64512
],
[
2.38796,
8.27211,
1.6344
],
[
2.35652,
11.25549,
1.64235
],
[
5.15625,
0.74783,
6.5412
],
[
5.13747,
3.76488,
6.54995
],
[
5.25068,
6.759,
6.48448
],
[
5.18437,
9.74785,
6.54614
],
[
3.98843,
2.25176,
4.08846
],
[
3.96451,
5.23607,
4.16542
],
[
3.97606,
8.29863,
4.16888
],
[
3.99341,
11.30066,
4.16056
],
[
0.60676,
0.71412,
9.45305
],
[
0.55682,
3.81066,
9.48617
],
[
0.68512,
6.80886,
9.49249
],
[
0.56723,
9.7461,
9.45783
],
[
8.60626,
2.27261,
1.15104
],
[
8.61595,
5.27614,
1.17567
],
[
8.64525,
8.27497,
1.17828
],
[
8.60635,
11.26927,
1.14795
],
[
0.77353,
0.75015,
4.18898
],
[
0.76933,
3.74523,
4.1976
],
[
0.76209,
6.7755,
4.19108
],
[
0.76346,
9.78445,
4.2165
],
[
8.47163,
2.24659,
6.37192
],
[
8.55892,
5.23697,
6.40292
],
[
8.54286,
8.26618,
6.39882
],
[
8.56405,
11.3136,
6.40521
],
[
5.40572,
0.71302,
1.15804
],
[
5.36811,
3.79548,
1.08759
],
[
5.40457,
6.77291,
1.13883
],
[
5.36983,
9.76079,
1.05529
],
[
3.88393,
2.2419,
9.61679
],
[
3.87953,
5.24683,
9.5322
],
[
3.90234,
8.25073,
9.50649
],
[
3.84124,
11.30147,
9.50169
],
[
2.62121,
0.75808,
3.52189
],
[
2.5947,
3.76445,
3.53726
],
[
2.69306,
6.7697,
3.5266
],
[
2.60627,
9.77001,
3.5851
],
[
6.42153,
2.2526,
6.94749
],
[
6.49584,
5.16705,
7.01888
],
[
6.52915,
8.33391,
7.03527
],
[
6.46029,
11.28345,
6.95439
],
[
7.31501,
0.76458,
1.82054
],
[
7.21878,
3.78067,
1.7339
],
[
7.31787,
6.77551,
1.76291
],
[
7.23415,
9.77392,
1.70541
],
[
1.92579,
2.2802,
9.28249
],
[
2.02187,
5.22184,
8.99971
],
[
2.07393,
8.22064,
8.89967
],
[
1.89132,
11.14842,
9.05675
],
[
3.55672,
0.73506,
0.28879
],
[
3.62881,
3.86125,
0.27909
],
[
3.58446,
6.76569,
0.12153
],
[
3.63852,
9.69251,
0.22117
],
[
5.68561,
2.33332,
10.44196
],
[
5.64511,
5.21507,
10.34966
],
[
5.66319,
8.31064,
10.33569
],
[
5.70642,
11.20382,
10.40207
],
[
8.26247,
0.81024,
4.98404
],
[
8.25146,
3.6998,
5.02267
],
[
8.17955,
6.75252,
5.02525
],
[
8.25946,
9.77559,
4.99818
],
[
1.11511,
2.23029,
5.29431
],
[
1.11889,
5.13503,
5.50829
],
[
1.13579,
8.34547,
5.53378
],
[
1.10303,
11.26944,
5.40239
],
[
4.50812,
0.79255,
8.33085
],
[
4.38915,
3.76414,
8.33738
],
[
4.3946,
6.73057,
8.38957
],
[
4.43776,
9.72333,
8.32445
],
[
4.82392,
2.37288,
2.29202
],
[
4.84253,
5.18612,
2.28723
],
[
4.82871,
8.36146,
2.26291
],
[
4.82078,
11.148,
2.3075
],
[
9.05251,
0.90688,
7.58655
],
[
9.10354,
3.63096,
7.60812
],
[
9.09438,
6.72533,
7.60707
],
[
9.13581,
9.81699,
7.65148
],
[
0.24094,
2.27111,
3.03661
],
[
0.20033,
5.17393,
3.02598
],
[
0.21989,
8.38652,
3.00886
],
[
0.23727,
11.23721,
3.05587
],
[
0.75179,
0.7479,
0.79774
],
[
0.75545,
3.78751,
0.7719
],
[
0.79747,
6.78654,
0.80999
],
[
0.80765,
9.77205,
0.69658
],
[
8.37874,
2.27516,
9.87175
],
[
8.44453,
5.24772,
9.82909
],
[
8.4844,
8.33438,
9.8176
],
[
8.40257,
11.3254,
9.81962
],
[
5.42472,
0.75094,
4.58787
],
[
5.42449,
3.77454,
4.64284
],
[
5.3906,
6.76847,
4.52231
],
[
5.4373,
9.74901,
4.64374
],
[
4.03058,
2.22787,
6.09037
],
[
3.85335,
5.10758,
6.13555
],
[
3.86275,
8.3575,
6.1553
],
[
3.9956,
11.25112,
6.15736
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__01_26"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1152504772839492549461642
|
11525047728394925494616420122391493157640798452058650948639207780453594430859199585276588169157890805359272223148359435793394713227892291283015548828866497
| 2025-04-16T18:03:25
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.148122
|
[
[
-0.005951,
0.108682,
-0.003875
],
[
0.603998,
-0.661476,
-0.075558
],
[
-0.000875,
0.026537,
0.006984
],
[
0.029806,
0.013255,
0.011308
],
[
-0.030411,
0.032116,
0.013726
],
[
0.00076,
0.017592,
-0.009822
],
[
0.000474,
0.000398,
-0.001543
],
[
0.037905,
0.00862,
0.021251
],
[
-0.0052,
0.02507,
-0.004502
],
[
0.017175,
0.015285,
0.001881
],
[
-0.008192,
0.003519,
-0.004403
],
[
-0.03541,
-0.008101,
0.020454
],
[
-0.031807,
-0.073468,
-0.002373
],
[
0.010848,
0.014322,
0.008333
],
[
0.022386,
-0.002122,
0.015748
],
[
0.014359,
0.010183,
-0.004586
],
[
-0.040293,
0.007101,
-0.011354
],
[
0.00547,
0.011633,
0.012869
],
[
0.018209,
0.001284,
-0.003037
],
[
0.006234,
0.028416,
-0.008529
],
[
0.078424,
0.058762,
-0.024998
],
[
-0.018124,
0.003082,
0.011363
],
[
-0.041852,
-0.021078,
0.033078
],
[
-0.026599,
0.01847,
-0.011175
],
[
0.020223,
-0.012227,
0.001286
],
[
-0.007727,
-0.024531,
0.005433
],
[
-0.048785,
-0.006526,
-0.093702
],
[
-0.043036,
-0.033644,
-0.01429
],
[
-0.02719,
0.003405,
0.003469
],
[
-0.009755,
0.012103,
-0.007098
],
[
0.047817,
0.018275,
-0.011543
],
[
-0.050553,
0.006836,
0.002312
],
[
0.013324,
-0.011168,
0.000545
],
[
-0.008576,
-0.005281,
0.012905
],
[
0.052558,
-0.047539,
0.001485
],
[
-0.009504,
0.031495,
0.012166
],
[
0.008734,
-0.025251,
0.105282
],
[
-0.021795,
0.004992,
0.008377
],
[
0.004019,
0.010058,
0.000341
],
[
-0.020797,
0.000746,
0.00762
],
[
0.013314,
-0.002818,
0.029467
],
[
-0.0078,
0.050087,
0.04092
],
[
-0.006894,
-0.002829,
-0.033566
],
[
0.006878,
0.006596,
0.005101
],
[
-0.013345,
-0.00085,
-0.005581
],
[
-0.015068,
0.011572,
-0.022314
],
[
0.00755,
0.005512,
-0.01497
],
[
-0.004698,
0.004668,
-0.011535
],
[
0.047959,
0.001523,
-0.022038
],
[
-0.015779,
0.005094,
0.01244
],
[
-0.025575,
0.041551,
0.0247
],
[
-0.012101,
0.034395,
0.01471
],
[
0.032646,
-0.016749,
-0.002238
],
[
-0.01506,
0.001148,
-0.016314
],
[
-0.009207,
0.009201,
-0.006398
],
[
-0.010611,
0.01243,
0.010069
],
[
0.011294,
0.002431,
0.019232
],
[
-0.042408,
-0.021464,
-0.024313
],
[
-0.004548,
0.009663,
-0.0066
],
[
-0.01079,
0.027918,
-0.016144
],
[
-0.008135,
0.025836,
0.012233
],
[
-0.005565,
0.007358,
0.003594
],
[
0.012501,
-0.014993,
0.005423
],
[
-0.007437,
0.001642,
-0.008309
],
[
-0.019204,
-0.002944,
0.032629
],
[
-0.003701,
0.001778,
0.001498
],
[
-0.038853,
0.003062,
0.023943
],
[
-0.006927,
0.02834,
0.003794
],
[
0.037769,
0.019272,
0.036708
],
[
-0.0184,
0.016993,
-0.007338
],
[
-0.007336,
0.018798,
-0.012914
],
[
-0.008667,
0.008783,
0.001832
],
[
0.00141,
-0.00824,
0.017559
],
[
0.010467,
0.01776,
0.05248
],
[
-0.001652,
-0.003278,
-0.025347
],
[
-0.013557,
0.019067,
0.012531
],
[
0.006224,
0.011238,
0.020512
],
[
-0.001721,
0.012072,
0.005998
],
[
-0.030372,
0.059606,
-0.018082
],
[
-0.006373,
-0.008922,
-0.008249
],
[
0.040673,
-0.093489,
0.143819
],
[
-0.014534,
-0.000101,
-0.010601
],
[
0.004444,
0.010018,
-0.016045
],
[
0.004264,
0.002115,
-0.016798
],
[
-0.000586,
0.021412,
0.001866
],
[
0.007772,
0.007896,
0.014867
],
[
-0.034528,
-0.00324,
-0.057454
],
[
-0.015073,
0.017234,
-0.003348
],
[
0.028051,
0.016234,
-0.009937
],
[
-0.021717,
0.011752,
-0.003522
],
[
-0.003463,
0.003388,
0.004912
],
[
-0.024478,
-0.013067,
0.002509
],
[
-0.002844,
0.01774,
0.039111
],
[
-0.114596,
0.027234,
-0.03796
],
[
-0.002912,
0.001889,
-0.000549
],
[
0.011358,
0.013784,
0.005389
],
[
0.010956,
-0.028043,
-0.005245
],
[
-0.051276,
0.031447,
-0.011076
],
[
0.009663,
0.009837,
-0.002272
],
[
-0.007816,
0.016173,
-0.002817
],
[
0.015248,
0.008451,
-0.001113
],
[
-0.027751,
-0.082488,
-0.003075
],
[
-0.004597,
-0.003049,
0.006585
],
[
0.003256,
0.018484,
-0.002527
],
[
0.026215,
0.005394,
-0.027806
],
[
-0.053693,
-0.007262,
-0.019515
],
[
-0.006818,
-0.000578,
-0.003138
],
[
-0.010819,
-0.031582,
-0.004597
],
[
-0.058902,
-0.053591,
-0.044249
],
[
0.021531,
0.044514,
-0.013483
],
[
0.013068,
0.00764,
0.001251
],
[
0.012644,
0.019782,
0.012564
],
[
-0.022899,
-0.000729,
0.003926
],
[
-0.005142,
0.016785,
-0.029463
],
[
0.011216,
0.014809,
-0.032603
],
[
-0.045312,
-0.002486,
-0.028222
],
[
0.009478,
0.023382,
-0.006937
],
[
0.006543,
-0.025,
-0.007893
],
[
-0.023136,
0.025175,
0.014494
]
] |
[] | null | null | null | null | null | null | 0.898929
| 0.042308
| null |
CO_8325932767649361046261000
|
8325932767649361046261000284969081417899921561463478121504637277815412510673956042158391079767489634524472323829745900608085492701581377335497359226199053
|
5921214973108817553816463390575654493681552926888239444560827061060562944150204821382916653635820416194676150832190338078291041012988067961751813514776428
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.48667,
-0.10185,
8.41986
],
[
2.86397,
6.66789,
8.53368
],
[
8.73066,
3.0342,
8.4361
],
[
8.91313,
9.08951,
8.46142
],
[
5.19297,
6.05043,
2.81641
],
[
5.18432,
0.03772,
2.80391
],
[
-0.01513,
3.02803,
2.82042
],
[
-0.00594,
9.07374,
2.83915
],
[
6.94735,
3.0464,
2.75978
],
[
6.9666,
9.09118,
2.80198
],
[
1.73419,
0.01644,
2.73176
],
[
1.71328,
6.06135,
2.71439
],
[
1.82119,
3.0817,
8.48696
],
[
7.0082,
0.03202,
8.50244
],
[
6.83965,
6.11136,
8.49877
],
[
8.71411,
0.04374,
2.54654
],
[
8.67607,
6.05909,
2.54285
],
[
3.4752,
3.02682,
2.56766
],
[
3.4661,
9.09733,
2.56767
],
[
0.06397,
-0.00549,
8.7034
],
[
-0.13995,
6.02169,
8.69398
],
[
5.2,
3.09204,
8.7324
],
[
5.32829,
9.14327,
8.7063
],
[
-0.07382,
5.04156,
0.00594
],
[
-0.00016,
11.10238,
0.00623
],
[
5.2112,
2.02166,
-0.00461
],
[
5.27083,
8.18093,
0.08484
],
[
1.69058,
5.0211,
11.25708
],
[
1.73419,
11.01107,
11.22115
],
[
6.94374,
2.03705,
11.23875
],
[
7.00921,
8.07891,
11.25789
],
[
6.90118,
5.07011,
-0.01014
],
[
6.99844,
11.10074,
0.04875
],
[
1.78572,
2.00289,
-0.00986
],
[
1.82665,
8.03521,
-0.00307
],
[
1.729,
3.01019,
5.51138
],
[
1.69095,
9.10299,
5.645
],
[
6.9592,
6.0011,
5.50633
],
[
6.94775,
0.02324,
5.51767
],
[
6.97119,
3.0312,
5.74022
],
[
7.02128,
9.02093,
5.80901
],
[
1.76524,
6.01481,
5.63725
],
[
1.76214,
0.04614,
5.69035
],
[
-0.87533,
1.5509,
5.62632
],
[
-0.85237,
7.56442,
5.59474
],
[
4.34051,
4.6027,
5.70064
],
[
4.37753,
10.59913,
5.59056
],
[
9.58372,
4.52327,
5.63938
],
[
-0.89929,
10.57575,
5.60884
],
[
4.3413,
1.50026,
5.60288
],
[
4.39308,
7.55672,
5.58555
],
[
3.50619,
3.05597,
4.48117
],
[
3.53307,
9.18133,
4.47555
],
[
8.71764,
6.04438,
4.4621
],
[
8.70782,
12.07938,
4.4678
],
[
5.21102,
3.01708,
6.8096
],
[
5.24716,
9.03644,
6.80684
],
[
0.02606,
6.05394,
6.78256
],
[
0.01686,
-0.00182,
6.78055
],
[
3.45513,
0.13084,
4.42076
],
[
3.48113,
6.08577,
4.44965
],
[
8.69421,
3.06506,
4.49851
],
[
8.652,
9.12493,
4.49141
],
[
5.20298,
12.05079,
6.70038
],
[
5.24972,
6.10303,
6.71337
],
[
0.01738,
3.0653,
6.7569
],
[
-0.00236,
9.11024,
6.65972
],
[
0.82287,
1.48559,
4.47125
],
[
0.81106,
7.53757,
4.45251
],
[
6.05912,
4.50607,
4.48935
],
[
5.95735,
10.57295,
4.53182
],
[
7.86989,
1.48951,
6.77219
],
[
7.91661,
7.53714,
6.79246
],
[
2.62256,
4.57214,
6.75652
],
[
2.80521,
10.63486,
6.60085
],
[
6.12338,
1.52497,
4.47914
],
[
6.12139,
7.5595,
4.50193
],
[
0.89306,
4.53107,
4.45791
],
[
0.9037,
10.55508,
4.49839
],
[
2.59795,
1.5379,
6.76487
],
[
2.63022,
7.63462,
6.54693
],
[
7.81451,
4.55189,
6.77304
],
[
7.82607,
10.58272,
6.7822
],
[
8.72913,
3.07279,
11.24109
],
[
0.01913,
9.10788,
0.00139
],
[
5.23102,
0.04291,
0.0346
],
[
5.14356,
6.13896,
0.04048
],
[
8.72791,
1.82177,
1.86948
],
[
8.75578,
7.84041,
1.88999
],
[
3.49516,
4.79881,
1.8762
],
[
3.49808,
10.86396,
1.86665
],
[
0.01987,
1.7992,
9.36565
],
[
0.06592,
7.74924,
9.40457
],
[
5.06906,
4.8724,
9.38581
],
[
5.2568,
10.90172,
9.41678
],
[
1.92076,
2.1848,
1.86278
],
[
1.92326,
8.22652,
1.88888
],
[
7.11444,
5.20957,
1.87044
],
[
7.13431,
11.27481,
1.92195
],
[
6.77926,
2.21055,
9.37339
],
[
6.88815,
8.29089,
9.39412
],
[
1.42316,
5.17395,
9.40478
],
[
1.58499,
11.25871,
9.4099
],
[
4.99329,
2.12553,
1.86561
],
[
5.01673,
8.1852,
1.947
],
[
-0.25833,
5.10762,
1.87164
],
[
-0.23105,
11.16515,
1.87467
],
[
3.73515,
2.05464,
9.37377
],
[
3.89445,
8.29283,
9.5225
],
[
8.80388,
5.12877,
9.38789
],
[
8.94986,
11.2084,
9.39047
],
[
1.73349,
0.04329,
0.23021
],
[
1.68659,
6.06948,
0.26968
],
[
6.94559,
3.08274,
0.21885
],
[
7.00115,
9.14434,
0.33346
],
[
6.9363,
6.11007,
11.02937
],
[
7.00221,
0.06795,
11.04039
],
[
1.78286,
3.06795,
11.00859
],
[
1.78701,
9.07737,
11.11408
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__03_11"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_1153516824339210924696048
|
11535168243392109246960482154619967008913279051668732021808240776357330772294895190276268704700465349417094260356553403351268529591555603626820441452634426
| 2025-04-16T21:43:25
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.959496
|
[
[
-0.002638,
0.015394,
-0.001217
],
[
0.002553,
-0.000959,
0.009082
],
[
-0.004161,
0.000322,
-0.005768
],
[
-0.007111,
-0.005453,
-0.007479
],
[
0.003118,
0.001249,
0.009717
],
[
0.000067,
-0.000015,
-0.001063
],
[
-0.003415,
0.001195,
0.008548
],
[
0.005275,
0.00389,
-0.002111
],
[
-0.009438,
-0.009705,
-0.00108
],
[
0.009352,
0.004043,
0.002605
],
[
0.001219,
0.005847,
0.005436
],
[
-0.005009,
-0.004957,
0.01064
],
[
-0.006898,
0.005549,
-0.012623
],
[
0.000426,
0.003255,
-0.003437
],
[
0.001615,
-0.005441,
0.000263
],
[
-0.009119,
-0.004631,
0.010277
],
[
-0.006902,
0.00246,
0.016559
],
[
-0.004698,
-0.001177,
-0.000157
],
[
0.00977,
0.015924,
0.012462
],
[
-0.013277,
0.002187,
-0.015431
],
[
0.002225,
0.007269,
0.00133
],
[
0.001931,
0.000505,
-0.013577
],
[
-0.004154,
-0.010988,
-0.002167
],
[
0.00075,
-0.002157,
-0.020616
],
[
-0.000029,
0.001879,
-0.015364
],
[
-0.007147,
0.000231,
0.003214
],
[
0.009709,
-0.000381,
-0.029768
],
[
0.000683,
0.008664,
-0.002471
],
[
-0.004985,
-0.000187,
0.018176
],
[
-0.002472,
-0.003975,
-0.004981
],
[
-0.001872,
-0.001417,
-0.011905
],
[
-0.005181,
-0.00597,
-0.004504
],
[
-0.007235,
0.002485,
0.009264
],
[
-0.013806,
0.006416,
-0.005052
],
[
0.000194,
-0.012167,
-0.053179
],
[
0.004061,
-0.005104,
-0.001846
],
[
0.008264,
0.001661,
-0.002393
],
[
0.004912,
-0.009459,
0.011828
],
[
0.003458,
0.004139,
0.003893
],
[
-0.000075,
-0.005776,
-0.006614
],
[
0.003027,
-0.008093,
0.002591
],
[
0.000903,
0.002713,
0.005026
],
[
-0.000963,
0.002337,
-0.004298
],
[
-0.005329,
-0.000615,
-0.002325
],
[
-0.000553,
-0.00032,
0.00405
],
[
-0.005574,
-0.006035,
-0.002399
],
[
-0.00257,
0.00265,
0.005487
],
[
0.000518,
0.000713,
0.006348
],
[
0.001847,
0.005256,
0.000542
],
[
0.00362,
0.006785,
-0.003367
],
[
-0.001437,
-0.004384,
0.011584
],
[
0.003948,
-0.006012,
-0.008213
],
[
-0.00469,
-0.01559,
-0.006792
],
[
0.004464,
0.001628,
-0.001322
],
[
0.000883,
0.000835,
-0.004376
],
[
-0.002594,
0.006895,
-0.002568
],
[
-0.007008,
0.017919,
-0.003389
],
[
-0.009625,
-0.001382,
-0.00297
],
[
-0.00302,
-0.001155,
-0.000062
],
[
0.006839,
-0.019261,
0.004717
],
[
-0.002312,
-0.004308,
-0.004995
],
[
0.002893,
0.001806,
-0.008203
],
[
0.001411,
0.000976,
-0.00978
],
[
0.006178,
0.005596,
0.018057
],
[
-0.001482,
0.005719,
0.004228
],
[
0.00205,
0.002129,
0.001005
],
[
-0.001084,
0.001818,
0.000968
],
[
0.00623,
-0.002875,
-0.010181
],
[
0.006428,
0.000508,
-0.017389
],
[
0.001503,
-0.000319,
-0.007482
],
[
0.002197,
-0.003092,
-0.000099
],
[
0.002824,
-0.002616,
0.004499
],
[
-0.002857,
-0.002915,
0.002796
],
[
-0.001976,
-0.002385,
0.006512
],
[
0.003934,
0.007529,
0.008345
],
[
-0.000089,
0.003384,
-0.005042
],
[
0.006328,
0.003097,
-0.006012
],
[
0,
0.00593,
-0.009413
],
[
-0.000193,
-0.001301,
-0.009706
],
[
-0.000632,
0.002822,
0.004832
],
[
-0.001928,
-0.002154,
0.016374
],
[
-0.001828,
0.003184,
0.005379
],
[
0.003877,
0.00349,
-0.001711
],
[
-0.004625,
0.003016,
-0.000186
],
[
0.000118,
-0.001371,
0.002989
],
[
-0.000468,
0.000013,
-0.011618
],
[
-0.000826,
0.001985,
0.002534
],
[
0.00373,
-0.002892,
-0.000472
],
[
0.006738,
0.002464,
0.006343
],
[
0.004137,
0.011041,
-0.001542
],
[
-0.001651,
-0.00768,
-0.018358
],
[
0.002431,
-0.003513,
0.002808
],
[
0.004512,
0.002784,
0.029598
],
[
0.002813,
-0.005235,
0.017525
],
[
0.002479,
0.008083,
-0.000967
],
[
-0.003542,
-0.002178,
-0.00426
],
[
-0.003822,
-0.009528,
0.011778
],
[
-0.003202,
-0.006204,
0.006328
],
[
0.004448,
-0.002764,
-0.010944
],
[
-0.001453,
-0.00239,
0.006767
],
[
-0.003262,
-0.004185,
0.011496
],
[
0.00536,
-0.005825,
0.01157
],
[
0.012104,
-0.003598,
-0.01381
],
[
-0.006585,
-0.001645,
-0.010656
],
[
0.010382,
-0.001185,
0.009504
],
[
0.009546,
-0.002886,
0.005553
],
[
0.008923,
-0.0062,
-0.003021
],
[
-0.004282,
0.007591,
0.001873
],
[
0.003875,
0.006669,
0.016023
],
[
0.000322,
-0.00107,
0.017694
],
[
-0.003673,
0.001823,
0.011287
],
[
-0.001738,
-0.001715,
-0.003655
],
[
-0.002943,
0.005319,
0.001891
],
[
-0.003373,
-0.002309,
0.007212
],
[
0.005319,
0.001439,
-0.001019
],
[
-0.002899,
0.00205,
0.007875
],
[
0.000591,
-0.003753,
-0.001714
],
[
-0.003936,
0.002941,
0.003048
],
[
0.000335,
0.005356,
0.000786
]
] |
[] | null | null | null | null | null | null | 0.054553
| 0.01074
| null |
CO_8232205544323391792751267
|
8232205544323391792751267336421750202101095317111043198330051760467034400275832664513304812520849680855913327258000536736806598300703650863029678957563462
|
2215966386600943971953452265202773861979724354057595893483536716788752710982623642633419392236463485680597281999492409384328076773196479135835059719968341
|
[
[
10.443701213,
-0.009480782,
0.012915923
],
[
-0.03250544,
12.077622472,
-0.002755043
],
[
-1.702719066,
-0.004050845,
11.243617557
]
] |
[
[
3.48178,
-0.13349,
8.40161
],
[
3.4333,
6.13126,
8.41251
],
[
8.7451,
3.01098,
8.44396
],
[
8.86551,
9.06633,
8.45584
],
[
5.19281,
6.02821,
2.80984
],
[
5.19073,
0.01371,
2.7886
],
[
-0.01872,
3.02623,
2.81963
],
[
-0.00211,
9.06146,
2.86768
],
[
6.95409,
3.02698,
2.76331
],
[
6.94461,
9.04518,
2.7758
],
[
1.72913,
0.00262,
2.72649
],
[
1.72236,
6.03787,
2.74781
],
[
1.79351,
2.98865,
8.48975
],
[
7.00035,
-0.02562,
8.50172
],
[
6.97255,
6.05961,
8.50551
],
[
8.70831,
0.0122,
2.53752
],
[
8.69298,
6.03674,
2.52901
],
[
3.47464,
3.00721,
2.55071
],
[
3.46303,
9.06067,
2.57636
],
[
0.05833,
-0.03998,
8.70232
],
[
0.03912,
6.06102,
8.699
],
[
5.21666,
3.01343,
8.71778
],
[
5.2291,
9.0512,
8.74073
],
[
-0.01817,
5.04646,
-0.01881
],
[
-0.03989,
11.08127,
0.00483
],
[
5.21583,
1.98594,
-0.00625
],
[
5.18337,
8.07202,
0.01733
],
[
1.72832,
4.98352,
11.24193
],
[
1.6954,
10.9877,
11.2301
],
[
6.95239,
1.99522,
11.23457
],
[
6.98783,
8.04917,
11.24654
],
[
6.94491,
5.01992,
-0.00874
],
[
6.9574,
11.03817,
0.0324
],
[
1.76804,
1.97905,
-0.00813
],
[
1.79602,
8.0221,
0.0135
],
[
1.72537,
3.00304,
5.51282
],
[
1.68949,
9.03315,
5.7612
],
[
6.94114,
5.98223,
5.51108
],
[
6.95987,
-0.00662,
5.50826
],
[
6.97099,
2.98847,
5.7484
],
[
7.00052,
8.99897,
5.80265
],
[
1.76042,
6.01327,
5.70581
],
[
1.76803,
0.00323,
5.66389
],
[
-0.86691,
1.53305,
5.62899
],
[
-0.87654,
7.54879,
5.59772
],
[
4.35003,
4.56087,
5.63661
],
[
4.3677,
10.56202,
5.57785
],
[
-0.87087,
4.49692,
5.62304
],
[
-0.88985,
10.55471,
5.59056
],
[
4.33115,
1.46479,
5.59255
],
[
4.37265,
7.54329,
5.60832
],
[
3.49599,
3.03274,
4.46253
],
[
3.53414,
9.13842,
4.49445
],
[
8.71115,
6.01381,
4.44834
],
[
8.6795,
12.05241,
4.44989
],
[
5.20901,
2.97298,
6.79843
],
[
5.24524,
8.9896,
6.83028
],
[
0.00116,
6.01905,
6.77887
],
[
-0.00969,
12.05896,
6.77828
],
[
3.44594,
0.1147,
4.39949
],
[
3.47995,
6.06727,
4.46441
],
[
8.68932,
3.03291,
4.50151
],
[
8.64469,
9.07972,
4.48964
],
[
5.20326,
-0.07257,
6.678
],
[
5.24609,
6.04073,
6.75056
],
[
0.02011,
3.03865,
6.75935
],
[
-0.03684,
9.08494,
6.69597
],
[
0.81965,
1.48379,
4.46946
],
[
0.84231,
7.54079,
4.51494
],
[
6.05739,
4.48517,
4.4777
],
[
5.93825,
10.54048,
4.51025
],
[
7.86638,
1.45243,
6.77417
],
[
7.89865,
7.49957,
6.78662
],
[
2.6481,
4.49552,
6.76105
],
[
2.78511,
10.5825,
6.59226
],
[
6.11937,
1.49868,
4.47756
],
[
6.11209,
7.53336,
4.50426
],
[
0.88931,
4.52692,
4.47435
],
[
0.87475,
10.555,
4.51161
],
[
2.5996,
1.48733,
6.75379
],
[
2.65699,
7.51193,
6.67327
],
[
7.81453,
4.50906,
6.77373
],
[
7.80283,
10.55661,
6.75995
],
[
-0.00117,
3.0505,
-0.03083
],
[
0.00054,
9.10656,
0.01288
],
[
5.24628,
0.01484,
0.06163
],
[
5.18915,
6.0525,
0.03794
],
[
8.72749,
1.79261,
1.86273
],
[
8.74614,
7.81976,
1.87412
],
[
3.49434,
4.77831,
1.86656
],
[
3.46763,
10.82771,
1.87147
],
[
-0.00234,
1.75928,
9.372
],
[
-0.04861,
7.76561,
9.45027
],
[
5.14984,
4.809,
9.3673
],
[
5.19984,
10.83851,
9.40352
],
[
1.90966,
2.17468,
1.86078
],
[
1.90831,
8.19493,
1.90406
],
[
7.12956,
5.18624,
1.86246
],
[
7.11244,
11.21819,
1.90493
],
[
6.79729,
2.15805,
9.36725
],
[
6.84947,
8.24912,
9.38669
],
[
1.568,
5.15104,
9.3764
],
[
1.56139,
11.26003,
9.42165
],
[
5.0016,
2.1133,
1.86214
],
[
4.98711,
8.1321,
1.90097
],
[
-0.24139,
5.10935,
1.84984
],
[
-0.26264,
11.14593,
1.87266
],
[
3.73903,
2.00677,
9.37101
],
[
3.80836,
8.08795,
9.46247
],
[
8.94757,
5.11423,
9.378
],
[
8.91704,
11.16758,
9.3956
],
[
1.73899,
0.02269,
0.24684
],
[
1.73715,
6.04487,
0.25559
],
[
6.96015,
3.04643,
0.20594
],
[
6.96596,
9.08717,
0.27008
],
[
6.97981,
6.06175,
11.0037
],
[
7.00412,
0.023,
11.04049
],
[
1.78609,
3.02125,
11.00251
],
[
1.77041,
9.0603,
11.10597
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__file2_36"
] | null |
data/MD/3016/MD_5125205270919755742423016.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "accuarte", "IBRION": "2", "NSW": "41", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LORBIT": "11", "#NEDOS": "602", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 6 0", "#LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "5125205270919755742423016841576408864889331221185388880337291879636261274487333688260031072892884316526167704362023667592618457752277533488201059105727751", "id": "MD_5125205270919755742423016"}
|
PO_6077681500613698912976597
|
607768150061369891297659743341076927490495779749501104219456585917238977887412856891272030683912208751955916827530074461956787178055351038585546298378677
| 2025-04-16T21:12:08
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.211772
|
[
[
-0.008033,
0.106417,
-0.018126
],
[
0.578005,
-0.599759,
-0.113023
],
[
0.00793,
0.024566,
0.00767
],
[
-0.007815,
0.004339,
0.015717
],
[
-0.02295,
0.007134,
0.011613
],
[
0.006503,
0.004577,
-0.015461
],
[
-0.018021,
0.012482,
-0.007804
],
[
0.024174,
0.013619,
0.012335
],
[
0.000632,
0.022394,
-0.005635
],
[
0.001794,
-0.012255,
-0.019863
],
[
-0.004328,
0.017091,
0.001637
],
[
-0.019733,
-0.003659,
0.028989
],
[
-0.031369,
-0.069938,
0.003217
],
[
-0.004487,
0.022506,
0.000516
],
[
0.070712,
-0.005968,
-0.003039
],
[
-0.005255,
0.023552,
-0.010282
],
[
-0.012547,
0.008474,
-0.0127
],
[
-0.008749,
-0.004634,
-0.010026
],
[
0.018539,
0.000802,
0.012169
],
[
-0.01083,
0.029177,
-0.010282
],
[
0.110026,
0.076831,
0.010671
],
[
-0.009072,
-0.009063,
-0.00265
],
[
-0.052033,
-0.020533,
0.011398
],
[
-0.006513,
0.023106,
-0.001123
],
[
0.014215,
-0.013905,
0.006221
],
[
0.003224,
-0.004136,
0.018813
],
[
-0.056522,
-0.027374,
-0.040906
],
[
-0.034828,
-0.030637,
0.011152
],
[
-0.033302,
0.005904,
0.016477
],
[
-0.007815,
0.011052,
-0.010143
],
[
-0.005074,
-0.001524,
-0.010405
],
[
-0.035515,
0.009171,
0.009686
],
[
-0.007387,
-0.001207,
-0.003073
],
[
-0.032697,
0.007167,
0.01839
],
[
0.039937,
-0.021109,
0.017126
],
[
-0.010431,
0.014404,
-0.000123
],
[
-0.005141,
-0.021196,
0.107913
],
[
-0.016091,
0.02173,
0.004493
],
[
0.006351,
0.006447,
-0.007923
],
[
-0.007158,
-0.005257,
0.005725
],
[
-0.007613,
0.026577,
-0.007425
],
[
-0.008559,
0.027092,
0.04346
],
[
-0.002045,
-0.008404,
-0.029467
],
[
0.009378,
0.005144,
-0.003555
],
[
-0.020551,
0.012475,
0.007059
],
[
0.00088,
0.001076,
-0.026222
],
[
0.014249,
-0.004254,
-0.012003
],
[
-0.016825,
0.008321,
-0.007988
],
[
0.033589,
0.005432,
-0.020298
],
[
-0.012564,
-0.000811,
-0.009405
],
[
-0.015373,
0.028806,
0.012737
],
[
-0.015383,
0.00412,
-0.003027
],
[
0.053238,
-0.011234,
0.001968
],
[
-0.002629,
0.013866,
-0.008886
],
[
-0.005821,
0.01742,
-0.01063
],
[
-0.008625,
0.002102,
-0.005993
],
[
0.011593,
0.003764,
0.021283
],
[
-0.022766,
-0.006294,
-0.003777
],
[
-0.002199,
0.010952,
-0.003074
],
[
-0.004337,
0.00996,
-0.012959
],
[
-0.009112,
-0.002505,
0.019729
],
[
-0.012654,
0.010516,
-0.004082
],
[
-0.000703,
0.0066,
-0.010853
],
[
-0.012357,
-0.001308,
-0.015408
],
[
-0.020404,
-0.000388,
0.037145
],
[
-0.004763,
0.004801,
-0.005057
],
[
-0.063029,
0.010903,
0.040143
],
[
-0.005662,
0.022343,
-0.003255
],
[
0.032465,
0.040101,
0.057968
],
[
-0.006912,
0.014836,
-0.000487
],
[
0.011436,
0.005253,
-0.011382
],
[
-0.004179,
0.012332,
0.0023
],
[
-0.017557,
0.004348,
-0.006936
],
[
0.009638,
-0.005135,
0.03496
],
[
-0.014175,
-0.022882,
-0.013946
],
[
-0.003809,
0.010167,
0.000981
],
[
-0.005241,
0.004666,
0.005755
],
[
-0.0138,
0.016294,
0.011099
],
[
-0.019529,
0.040993,
-0.001728
],
[
-0.005091,
-0.012743,
-0.01028
],
[
0.04242,
-0.08636,
0.100928
],
[
-0.005404,
0.00494,
-0.004889
],
[
-0.011485,
0.023568,
-0.015978
],
[
0.004766,
0.013124,
-0.024925
],
[
-0.015649,
0.022239,
0.016404
],
[
0.014804,
0.005727,
0.027035
],
[
0.002039,
-0.019044,
-0.032361
],
[
-0.011264,
0.002825,
-0.007658
],
[
0.01284,
0.015452,
-0.016825
],
[
-0.025888,
0.010608,
0.006768
],
[
-0.012333,
-0.002245,
0.011788
],
[
-0.027699,
-0.013042,
0.000121
],
[
-0.022067,
0.030362,
0.044009
],
[
-0.023981,
0.022866,
-0.036725
],
[
-0.01379,
-0.005124,
-0.003688
],
[
-0.02449,
0.018936,
0.002451
],
[
-0.001285,
-0.03049,
0.016544
],
[
-0.024486,
0.031952,
-0.009267
],
[
0.002503,
-0.023072,
-0.015265
],
[
-0.005867,
0.022758,
-0.019293
],
[
-0.017061,
-0.006076,
-0.005139
],
[
0.02803,
-0.047188,
-0.006587
],
[
-0.001915,
0.038295,
0.017714
],
[
0.002858,
0.0173,
0.00937
],
[
-0.003797,
-0.021223,
-0.021138
],
[
-0.013715,
0.011729,
-0.020813
],
[
0.005386,
0.001779,
-0.008844
],
[
-0.001027,
-0.00402,
-0.005795
],
[
-0.077625,
-0.03911,
-0.030038
],
[
0.073194,
0.040466,
-0.022425
],
[
-0.012684,
-0.007623,
0.01033
],
[
-0.00445,
0.011213,
0.014731
],
[
0.012123,
0.004801,
0.0001
],
[
0.001598,
0.022076,
-0.01628
],
[
-0.021306,
-0.009372,
-0.030691
],
[
-0.00256,
-0.003391,
-0.033258
],
[
-0.005542,
0.003428,
-0.012902
],
[
-0.005647,
-0.026203,
0.014431
],
[
-0.030092,
0.041055,
0.03025
]
] |
[] | null | null | null | null | null | null | 0.84058
| 0.038991
| null |
CO_1192993843373509251953170
|
11929938433735092519531701518159662844595179876248989201021648674140768053586719852268104104103584271259707554695785907994204426221352225577091527868333757
|
10388771876706038828001675356336017420256664707440466939132213294822957390625273526658368967228627345434996215988786207088045249982959042579718744240190878
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.49696,
-0.10908,
8.4195
],
[
2.86579,
6.6119,
8.57974
],
[
8.72524,
3.03922,
8.43574
],
[
8.95305,
9.08633,
8.46667
],
[
5.1623,
6.07298,
2.82536
],
[
5.18966,
0.04477,
2.80305
],
[
-0.01208,
3.02042,
2.81927
],
[
0.02579,
9.07301,
2.83702
],
[
6.94267,
3.0617,
2.75739
],
[
6.99099,
9.10489,
2.81167
],
[
1.74655,
0.01403,
2.72713
],
[
1.67944,
6.04904,
2.7135
],
[
1.8179,
3.06601,
8.48209
],
[
7.02491,
0.03245,
8.50643
],
[
6.79459,
6.12191,
8.50869
],
[
8.72925,
0.05028,
2.54554
],
[
8.63806,
6.06328,
2.52981
],
[
3.47905,
3.03231,
2.57786
],
[
3.48862,
9.09237,
2.57338
],
[
0.08076,
-0.00544,
8.70036
],
[
-0.17784,
6.00623,
8.67153
],
[
5.18618,
3.101,
8.74437
],
[
5.35247,
9.14663,
8.71498
],
[
-0.12976,
5.03711,
-0.0026
],
[
0.01781,
11.10185,
0.00487
],
[
5.20972,
2.0149,
-0.00613
],
[
5.29571,
8.18628,
0.07636
],
[
1.63097,
4.99785,
11.25359
],
[
1.74834,
11.00074,
11.21584
],
[
6.93899,
2.04612,
11.23773
],
[
7.0465,
8.09149,
11.25618
],
[
6.83595,
5.08851,
-0.01714
],
[
7.01592,
11.10412,
0.05092
],
[
1.78964,
1.99946,
-0.01039
],
[
1.86816,
8.00209,
-0.00867
],
[
1.72538,
3.02085,
5.51318
],
[
1.70588,
9.10154,
5.66115
],
[
6.95693,
5.99782,
5.50459
],
[
6.95324,
0.02588,
5.51962
],
[
6.96174,
3.03137,
5.74132
],
[
7.0364,
9.00822,
5.82765
],
[
1.77287,
6.03152,
5.64642
],
[
1.76606,
0.0498,
5.68056
],
[
-0.87571,
1.55168,
5.62764
],
[
-0.84752,
7.55938,
5.58396
],
[
4.33411,
4.6085,
5.70717
],
[
4.3883,
10.60711,
5.58777
],
[
9.57965,
4.51977,
5.62838
],
[
-0.88396,
10.57399,
5.60451
],
[
4.34018,
1.50581,
5.61124
],
[
4.39015,
7.5687,
5.61017
],
[
3.50615,
3.06942,
4.49172
],
[
3.54073,
9.17763,
4.48507
],
[
8.71027,
6.0429,
4.4495
],
[
8.70969,
12.07799,
4.46708
],
[
5.20814,
3.026,
6.82046
],
[
5.25992,
9.0431,
6.81557
],
[
0.01319,
6.04335,
6.76399
],
[
0.02248,
-0.00256,
6.77795
],
[
3.45897,
0.14222,
4.41551
],
[
3.47361,
6.09991,
4.45996
],
[
8.69242,
3.06353,
4.49692
],
[
8.66992,
9.11852,
4.49641
],
[
5.20993,
12.05454,
6.70227
],
[
5.25319,
6.10303,
6.7124
],
[
0.01499,
3.06511,
6.75625
],
[
0.00794,
9.10631,
6.65736
],
[
0.82502,
1.49008,
4.47198
],
[
0.82566,
7.5368,
4.45329
],
[
6.04922,
4.51269,
4.48645
],
[
5.96011,
10.58477,
4.52819
],
[
7.87046,
1.48991,
6.77438
],
[
7.92996,
7.52963,
6.803
],
[
2.618,
4.57686,
6.76723
],
[
2.81391,
10.64085,
6.59501
],
[
6.12155,
1.53414,
4.48585
],
[
6.13177,
7.57007,
4.51445
],
[
0.89221,
4.53117,
4.45372
],
[
0.91036,
10.56482,
4.49354
],
[
2.60016,
1.53728,
6.76344
],
[
2.63107,
7.62266,
6.59223
],
[
7.80846,
4.55012,
6.76555
],
[
7.83822,
10.5797,
6.78057
],
[
8.72992,
3.07127,
11.23424
],
[
0.03692,
9.1074,
0.00193
],
[
5.23375,
0.03901,
0.03439
],
[
5.09528,
6.15323,
0.02147
],
[
8.72087,
1.83072,
1.8682
],
[
8.78341,
7.84578,
1.88855
],
[
3.46976,
4.80051,
1.8757
],
[
3.50942,
10.85499,
1.86281
],
[
0.01692,
1.79572,
9.36473
],
[
0.09737,
7.71986,
9.39897
],
[
4.97879,
4.88877,
9.3761
],
[
5.27054,
10.90601,
9.41925
],
[
1.93082,
2.18333,
1.86318
],
[
1.9589,
8.20745,
1.88365
],
[
7.06422,
5.22895,
1.86179
],
[
7.14572,
11.28756,
1.92289
],
[
6.77105,
2.2202,
9.37297
],
[
6.92418,
8.30462,
9.3941
],
[
1.35967,
5.13458,
9.40213
],
[
1.59423,
11.24141,
9.40274
],
[
4.99403,
2.13118,
1.86482
],
[
5.04836,
8.20536,
1.9419
],
[
-0.30841,
5.09039,
1.86488
],
[
-0.22091,
11.16553,
1.87339
],
[
3.73015,
2.04007,
9.37292
],
[
3.93688,
8.25692,
9.51643
],
[
8.75162,
5.14051,
9.38128
],
[
8.96839,
11.20785,
9.38967
],
[
1.74826,
0.04111,
0.22882
],
[
1.64846,
6.05911,
0.27215
],
[
6.93831,
3.09209,
0.20581
],
[
7.01827,
9.15327,
0.32921
],
[
6.88951,
6.11289,
11.02613
],
[
7.01712,
0.07605,
11.03893
],
[
1.78575,
3.06134,
11.00595
],
[
1.80125,
9.06713,
11.0959
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__03_19"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_1155518590814793965744536
|
11555185908147939657445369389545628474463123755241088546165832871297793255696078753182499628378054816777725699787841202667161255914175394172776172033752442
| 2025-04-16T20:15:53
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.168223
|
[
[
0.079926,
0.864683,
-0.099068
],
[
0.020848,
0.125376,
-0.012552
],
[
-0.036852,
0.018191,
0.016675
],
[
0.000949,
-0.000878,
-0.008004
],
[
0.005464,
-0.013416,
-0.013042
],
[
0.003564,
-0.002039,
0.008994
],
[
-0.006573,
-0.016843,
-0.00289
],
[
0.001172,
-0.019312,
-0.013368
],
[
0.012964,
-0.004287,
0.009826
],
[
0.013997,
-0.000658,
0.022552
],
[
-0.028741,
-0.001244,
0.005269
],
[
0.007838,
-0.007179,
0.030115
],
[
0.009332,
-0.01525,
-0.0053
],
[
-0.009113,
-0.005269,
-0.007669
],
[
-0.019938,
-0.00461,
-0.007017
],
[
-0.11863,
0.002585,
-0.052008
],
[
0.048781,
0.004062,
0.005763
],
[
0.024753,
-0.007448,
-0.007477
],
[
-0.027602,
-0.057269,
0.042203
],
[
0.011089,
-0.003415,
0.007446
],
[
0.010622,
-0.026911,
-0.001812
],
[
0.021664,
-0.003997,
-0.01879
],
[
0.000104,
-0.023681,
-0.033023
],
[
0.026966,
0.031156,
-0.046452
],
[
-0.024083,
-0.033724,
0.007463
],
[
0.053508,
-0.020581,
0.001955
],
[
-0.07416,
0.002442,
0.000852
],
[
-0.002372,
-0.0208,
0.00017
],
[
-0.000338,
-0.021233,
0.003533
],
[
-0.022399,
-0.005616,
0.002904
],
[
-0.019895,
0.011708,
-0.017191
],
[
0.007441,
0.001687,
0.039713
],
[
0.002128,
-0.033601,
0.027465
],
[
0.005109,
-0.005607,
-0.027989
],
[
0.008794,
0.00903,
0.001892
],
[
0.035745,
-0.020969,
0.007814
],
[
-0.00672,
0.030587,
0.006195
],
[
-0.001298,
-0.004838,
-0.000296
],
[
-0.05702,
-0.037158,
0.00038
],
[
-0.003891,
0.006075,
0.00163
],
[
-0.020727,
-0.021839,
-0.041386
],
[
-0.00277,
-0.019922,
0.044809
],
[
-0.022765,
-0.012016,
-0.018966
],
[
-0.011554,
-0.020974,
-0.060661
],
[
0.037109,
-0.002275,
-0.004012
],
[
0.034893,
-0.016397,
-0.002061
],
[
-0.022025,
-0.005297,
0.001944
],
[
0.015644,
-0.012383,
0.019391
],
[
-0.000025,
-0.006865,
0.024708
],
[
0.065823,
-0.004706,
-0.05632
],
[
-0.004142,
-0.011968,
-0.01899
],
[
0.032629,
0.063865,
-0.01219
],
[
0.009676,
0.021675,
0.019526
],
[
-0.033669,
0.024363,
-0.02991
],
[
-0.025649,
-0.153148,
-0.031451
],
[
-0.002595,
-0.000545,
0.030559
],
[
-0.054044,
-0.021334,
-0.056436
],
[
0.00208,
-0.011047,
0.004573
],
[
-0.065346,
-0.001587,
-0.032741
],
[
-0.007141,
0.046025,
-0.195875
],
[
0.036022,
-0.002933,
-0.083178
],
[
0.019093,
-0.022371,
0.008683
],
[
-0.095989,
-0.084149,
0.034518
],
[
-0.02337,
0.051958,
0.030017
],
[
0.042703,
-0.018363,
0.00648
],
[
0.013122,
-0.009278,
0.00838
],
[
0.039755,
-0.062525,
0.08378
],
[
0.013108,
0.02432,
0.00945
],
[
0.005164,
-0.040868,
0.046769
],
[
0.009931,
0.021328,
0.06983
],
[
0.020242,
-0.053258,
0.080117
],
[
-0.002389,
-0.013674,
-0.010029
],
[
0.008665,
-0.016204,
0.026854
],
[
-0.043917,
-0.00632,
0.037028
],
[
0.005979,
0.004878,
0.018874
],
[
0.019917,
-0.008503,
0.083583
],
[
0.033664,
-0.083549,
0.100356
],
[
0.023999,
0.068841,
0.059106
],
[
0.005346,
-0.001181,
0.002027
],
[
0.056051,
-0.002139,
-0.018736
],
[
0.02977,
0.014966,
0.005791
],
[
0.04512,
0.012204,
0.01373
],
[
0.050647,
-0.069451,
-0.033888
],
[
0.01511,
0.07328,
-0.017626
],
[
0.029739,
-0.051899,
-0.037379
],
[
0.054932,
0.055883,
-0.007894
],
[
0.011029,
-0.115499,
-0.01969
],
[
-0.213406,
-0.069702,
-0.025608
],
[
-0.055986,
0.02958,
0.015769
],
[
-0.02304,
0.028726,
0.007753
],
[
-0.013083,
-0.019569,
0.039484
],
[
0.00148,
-0.000979,
0.029359
],
[
-0.026289,
-0.096934,
-0.027776
],
[
-0.035558,
0.077445,
-0.041004
],
[
-0.001943,
-0.003842,
0.002862
],
[
-0.004636,
0.009836,
0.018644
],
[
0.025166,
-0.028601,
-0.028869
],
[
-0.000487,
-0.014027,
0.011492
],
[
-0.008936,
0.000551,
-0.045201
],
[
0.005246,
-0.024484,
-0.011571
],
[
0.01942,
-0.00867,
0.003769
],
[
0.018096,
0.031797,
0.000681
],
[
-0.050539,
-0.010353,
0.019593
],
[
-0.034771,
-0.004029,
-0.027419
],
[
0.024117,
0.007889,
0.005307
],
[
-0.00543,
-0.010524,
-0.025502
],
[
0.022933,
-0.03506,
0.064638
],
[
-0.040869,
0.07522,
0.027064
],
[
-0.006196,
0.012742,
0.026565
],
[
0.036651,
0.047013,
-0.009678
],
[
0.066081,
-0.182895,
0.011321
]
] |
[] | null | null | null | null | null | null | 0.874002
| 0.060155
| null |
CO_2636643004153509853335171
|
2636643004153509853335171228919789560755165497737247600939290415033285805233213528790584855258076327256377492076724399937372741316823135760224278615688987
|
6348166470143062335321678556347011784519386854195627959884211105796227764762656131610789426546985773225393488935907018861042902698764775191264905538525593
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17271,
2.87506,
7.12625
],
[
2.27178,
6.58232,
7.00652
],
[
2.25288,
9.94829,
6.99582
],
[
6.96383,
2.27374,
3.66068
],
[
6.97293,
5.25649,
3.68664
],
[
6.98085,
8.27172,
3.66149
],
[
6.99118,
11.25479,
3.69018
],
[
6.84688,
0.79334,
8.97379
],
[
6.84682,
3.75493,
8.94653
],
[
6.90754,
6.77137,
8.961
],
[
6.8719,
9.7969,
8.94256
],
[
2.31911,
2.26993,
1.59621
],
[
2.35219,
5.27732,
1.64521
],
[
2.38812,
8.27201,
1.63487
],
[
2.35652,
11.25558,
1.64232
],
[
5.15616,
0.74799,
6.5413
],
[
5.13721,
3.76501,
6.5498
],
[
5.25107,
6.75935,
6.48446
],
[
5.1844,
9.7481,
6.54611
],
[
3.98839,
2.25165,
4.08826
],
[
3.96462,
5.23598,
4.1654
],
[
3.97654,
8.29878,
4.16906
],
[
3.9933,
11.30076,
4.16077
],
[
0.6065,
0.71403,
9.45303
],
[
0.55655,
3.81042,
9.48607
],
[
0.68531,
6.80864,
9.49262
],
[
0.56708,
9.74604,
9.45781
],
[
8.60615,
2.2725,
1.15096
],
[
8.61617,
5.27608,
1.17581
],
[
8.64558,
8.27494,
1.17826
],
[
8.60632,
11.26936,
1.14786
],
[
0.77335,
0.7501,
4.18901
],
[
0.76934,
3.74521,
4.19761
],
[
0.76259,
6.77512,
4.19136
],
[
0.76361,
9.7842,
4.21665
],
[
8.47128,
2.2471,
6.37202
],
[
8.55887,
5.23699,
6.40286
],
[
8.54312,
8.26585,
6.39904
],
[
8.56379,
11.31353,
6.40526
],
[
5.40546,
0.71322,
1.15778
],
[
5.36805,
3.79547,
1.08738
],
[
5.40483,
6.77298,
1.1389
],
[
5.36983,
9.76103,
1.05536
],
[
3.88343,
2.24177,
9.61636
],
[
3.87937,
5.24699,
9.53211
],
[
3.90234,
8.25069,
9.50669
],
[
3.84105,
11.30176,
9.5017
],
[
2.6211,
0.7581,
3.52145
],
[
2.59484,
3.7643,
3.53692
],
[
2.69336,
6.7696,
3.52688
],
[
2.60635,
9.76998,
3.58563
],
[
6.42087,
2.25333,
6.9477
],
[
6.49572,
5.16741,
7.01892
],
[
6.52922,
8.33381,
7.03575
],
[
6.4603,
11.28311,
6.9547
],
[
7.31477,
0.76446,
1.8204
],
[
7.21861,
3.78093,
1.73382
],
[
7.31803,
6.77557,
1.76289
],
[
7.23423,
9.77372,
1.70519
],
[
1.92505,
2.28099,
9.28288
],
[
2.0221,
5.22179,
8.99982
],
[
2.07418,
8.22055,
8.89969
],
[
1.89104,
11.14899,
9.05668
],
[
3.55635,
0.73493,
0.28892
],
[
3.62874,
3.8614,
0.27926
],
[
3.58466,
6.76583,
0.12162
],
[
3.63858,
9.69256,
0.22116
],
[
5.68543,
2.33363,
10.44184
],
[
5.64528,
5.21519,
10.34957
],
[
5.66331,
8.31075,
10.33546
],
[
5.70648,
11.20396,
10.40215
],
[
8.26246,
0.81031,
4.98407
],
[
8.25156,
3.69972,
5.02252
],
[
8.17964,
6.75231,
5.02539
],
[
8.25971,
9.77554,
4.99837
],
[
1.11531,
2.23,
5.29422
],
[
1.11909,
5.13457,
5.5086
],
[
1.13595,
8.34522,
5.53421
],
[
1.10302,
11.26939,
5.40232
],
[
4.50756,
0.79266,
8.3305
],
[
4.38887,
3.76405,
8.33702
],
[
4.3945,
6.73059,
8.38955
],
[
4.4376,
9.72343,
8.32439
],
[
4.82391,
2.37306,
2.29159
],
[
4.84252,
5.18628,
2.28711
],
[
4.82865,
8.3615,
2.2628
],
[
4.82073,
11.14797,
2.30738
],
[
9.05288,
0.90675,
7.58633
],
[
9.10394,
3.63107,
7.60824
],
[
9.09469,
6.72522,
7.60728
],
[
9.13607,
9.81736,
7.6516
],
[
0.24073,
2.27116,
3.03653
],
[
0.20028,
5.17373,
3.02591
],
[
0.22019,
8.38627,
3.00897
],
[
0.23725,
11.23695,
3.05587
],
[
0.75171,
0.74786,
0.79787
],
[
0.75545,
3.78749,
0.77181
],
[
0.7976,
6.78654,
0.80996
],
[
0.80776,
9.77201,
0.69631
],
[
8.37858,
2.27496,
9.87173
],
[
8.44488,
5.24724,
9.82905
],
[
8.48429,
8.33414,
9.81735
],
[
8.4025,
11.32524,
9.81957
],
[
5.42446,
0.75116,
4.58777
],
[
5.42433,
3.77443,
4.6426
],
[
5.39078,
6.76841,
4.52236
],
[
5.43756,
9.74916,
4.64395
],
[
4.03024,
2.22801,
6.09008
],
[
3.85329,
5.10766,
6.13541
],
[
3.86309,
8.35771,
6.15562
],
[
3.99545,
11.25114,
6.15748
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__01_24"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1157959129789153396836761
|
11579591297891533968367611474883255304194761337817732830020262072698652809325025583500267693594617592467472921635672482428195687642637855359323213722546905
| 2025-04-16T15:18:29
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.825497
|
[
[
0.005019,
0.004831,
-0.002045
],
[
-0.067425,
0.13492,
0.01078
],
[
-0.004329,
-0.000464,
-0.003473
],
[
-0.006165,
0.003741,
-0.000325
],
[
-0.005684,
-0.01105,
-0.005408
],
[
0.007292,
-0.000303,
-0.003373
],
[
-0.003065,
-0.004323,
0.005002
],
[
0.001131,
0.00537,
-0.005859
],
[
0.000026,
-0.003646,
-0.002866
],
[
0.00389,
-0.002261,
-0.008157
],
[
0.006931,
-0.005396,
-0.000963
],
[
-0.007012,
0.003696,
0.000645
],
[
0.006005,
0.007503,
0.004093
],
[
0.00019,
-0.005079,
0.003424
],
[
-0.005308,
0.006774,
0.000985
],
[
-0.000796,
-0.001063,
0.004294
],
[
-0.001758,
0.001682,
-0.000257
],
[
0.001232,
0.002037,
-0.005024
],
[
0.003174,
-0.00276,
0.003778
],
[
0.00787,
-0.008664,
0.000346
],
[
0.001936,
0.00119,
0.005703
],
[
0.000532,
-0.000187,
-0.002262
],
[
0.003569,
-0.00292,
0.006064
],
[
-0.00663,
0.000445,
-0.007178
],
[
-0.000866,
-0.00156,
0.003727
],
[
-0.00241,
0.001111,
-0.000745
],
[
0.012731,
-0.015386,
0.001927
],
[
-0.006657,
0.005573,
-0.001358
],
[
0.006961,
-0.008095,
-0.004545
],
[
-0.00457,
-0.003533,
-0.001491
],
[
0.00519,
0.003411,
0.003201
],
[
0.002528,
-0.003717,
0.00229
],
[
-0.000763,
-0.001009,
0.002171
],
[
0.003443,
-0.007162,
-0.006391
],
[
-0.004901,
0.004099,
0.003917
],
[
-0.000185,
-0.001149,
0.001361
],
[
0.004239,
0.000172,
-0.011684
],
[
-0.000933,
0.001103,
-0.001437
],
[
-0.001158,
0.002799,
0.000263
],
[
0.00096,
0.000701,
-0.000658
],
[
-0.003004,
0.003324,
-0.000203
],
[
0.000382,
0.000953,
0.009275
],
[
0.005453,
-0.007271,
0.000479
],
[
0.000721,
0.00002,
0.001252
],
[
0.004381,
0.006552,
0.000472
],
[
0.001767,
-0.00351,
0.002404
],
[
-0.001999,
-0.001601,
0.001527
],
[
-0.002633,
-0.000203,
0.001558
],
[
0.001049,
0.000768,
0.002287
],
[
0.002151,
-0.00577,
-0.003447
],
[
0.000279,
-0.001415,
0.007328
],
[
0.002917,
-0.001123,
-0.003119
],
[
-0.007885,
0.003627,
-0.001137
],
[
0.003937,
-0.001094,
0.002291
],
[
-0.000057,
-0.005184,
-0.000059
],
[
-0.000013,
-0.004623,
-0.00248
],
[
-0.002884,
-0.00143,
-0.000982
],
[
0.007766,
-0.000926,
0.004312
],
[
-0.000603,
-0.003391,
0.000564
],
[
-0.001697,
-0.0021,
0.003251
],
[
0.00442,
0.001097,
0.002093
],
[
0.000317,
-0.002137,
0.00039
],
[
0.000879,
0.001493,
0.005347
],
[
-0.000216,
0.00079,
0.001302
],
[
0.003953,
-0.003497,
-0.008979
],
[
0.000935,
-0.00187,
0.000119
],
[
0.014384,
-0.00194,
0.002968
],
[
-0.000378,
-0.002442,
0.000634
],
[
-0.004817,
-0.002999,
-0.000421
],
[
0.00002,
-0.001748,
0.000562
],
[
-0.003481,
0.002211,
-0.000733
],
[
0.000903,
-0.004284,
0.002064
],
[
0.003366,
-0.000264,
0.000752
],
[
0.002206,
-0.00863,
-0.016832
],
[
0.001876,
-0.000286,
0.004393
],
[
-0.001541,
-0.003652,
-0.00267
],
[
0.000782,
0.001876,
0.003217
],
[
0.003213,
-0.001607,
0.001769
],
[
0.001263,
-0.005255,
0.001913
],
[
0.000651,
-0.000937,
-0.003197
],
[
-0.001689,
0.01054,
-0.018101
],
[
0.002747,
-0.002088,
0.005407
],
[
0.000816,
-0.004308,
-0.000566
],
[
-0.002267,
0.000926,
0.001702
],
[
-0.009904,
-0.00247,
0.003364
],
[
-0.008284,
-0.001278,
-0.006962
],
[
-0.003643,
-0.010391,
0.015829
],
[
0.001993,
-0.002136,
-0.000583
],
[
-0.007723,
-0.00427,
0.0046
],
[
0.021133,
0.004944,
0.003037
],
[
-0.008066,
-0.001367,
0.001095
],
[
0.007469,
0.004739,
-0.000498
],
[
-0.018948,
-0.001682,
0.001343
],
[
0.0268,
-0.012469,
0.006985
],
[
-0.006419,
-0.009019,
-0.004206
],
[
-0.002211,
-0.001081,
-0.002739
],
[
-0.007114,
0.000617,
0.001636
],
[
0.01628,
-0.004989,
0.002797
],
[
-0.002974,
0.002351,
0.001145
],
[
-0.000158,
-0.006061,
0.000291
],
[
-0.008391,
-0.001099,
-0.001371
],
[
0.028998,
0.024936,
-0.004463
],
[
-0.006868,
-0.021039,
-0.009484
],
[
-0.00332,
-0.000759,
0.003177
],
[
-0.005152,
0.004411,
-0.005831
],
[
0.017668,
0.001398,
0.001128
],
[
-0.005577,
0.001367,
0.000962
],
[
0.002185,
0.005109,
-0.003789
],
[
-0.011738,
-0.000003,
0.00216
],
[
0.015652,
-0.006745,
0.006497
],
[
-0.005562,
0.001244,
-0.002957
],
[
0.007215,
0.00857,
-0.002267
],
[
-0.007962,
-0.000706,
-0.001277
],
[
0.00076,
-0.001361,
0.003991
],
[
-0.007391,
-0.002818,
-0.00245
],
[
-0.004048,
-0.002018,
0.002486
],
[
-0.004007,
0.000316,
0.000037
],
[
0.001169,
-0.000085,
-0.004161
],
[
0.00553,
-0.014178,
-0.006694
]
] |
[] | null | null | null | null | null | null | 0.151214
| 0.009121
| null |
CO_2237560360322482067625113
|
2237560360322482067625113970972290280770404434974442126431825954533835973356243192059937537181602281448184995149943256064449913764023888791909944660291640
|
1281964979547725396509660545247805298488403162790272638114338507424510263494363652500059973335972443612585792736865537161189869632943774657861412959304986
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.50793,
-0.04083,
8.42097
],
[
2.26585,
7.31171,
8.7344
],
[
8.71368,
3.01997,
8.4261
],
[
8.92953,
9.09686,
8.41946
],
[
5.15335,
6.06769,
2.81763
],
[
5.18999,
0.03775,
2.79847
],
[
-0.01779,
3.01099,
2.81977
],
[
0.03558,
9.06747,
2.83292
],
[
6.9364,
3.06106,
2.75716
],
[
6.99824,
9.10755,
2.81681
],
[
1.77197,
0.00356,
2.71713
],
[
1.67544,
6.04421,
2.71757
],
[
1.8296,
3.13021,
8.47589
],
[
7.0214,
0.0124,
8.49765
],
[
6.77244,
6.14561,
8.51708
],
[
8.72367,
0.04972,
2.54252
],
[
8.64491,
6.067,
2.51534
],
[
3.46054,
3.03425,
2.5591
],
[
3.49489,
9.07497,
2.6223
],
[
0.09192,
-0.00235,
8.71337
],
[
-0.22481,
5.95351,
8.65855
],
[
5.20347,
3.08307,
8.73085
],
[
5.36072,
9.13468,
8.72291
],
[
-0.13244,
5.00736,
0.00381
],
[
0.01034,
11.13637,
0.00973
],
[
5.20776,
2.04303,
-0.00157
],
[
5.36248,
8.11391,
0.10611
],
[
1.61004,
5.01449,
11.24164
],
[
1.8161,
10.96896,
11.1946
],
[
6.93959,
2.03607,
11.2384
],
[
7.03542,
8.11548,
11.26638
],
[
6.86163,
5.07508,
-0.00568
],
[
6.99779,
11.10254,
0.04754
],
[
1.78734,
1.99005,
-0.01601
],
[
1.79511,
8.05207,
-0.00333
],
[
1.723,
3.01104,
5.49913
],
[
1.72179,
9.1111,
5.61323
],
[
6.9662,
6.00042,
5.49699
],
[
6.94675,
12.10407,
5.51407
],
[
6.96795,
3.03219,
5.73483
],
[
7.02285,
9.00433,
5.81082
],
[
1.78372,
6.01168,
5.65983
],
[
1.77844,
0.04745,
5.70545
],
[
-0.87176,
1.54256,
5.6265
],
[
-0.82864,
7.55701,
5.55571
],
[
4.34049,
4.59628,
5.70029
],
[
4.38069,
10.62063,
5.61491
],
[
-0.86721,
4.50116,
5.61032
],
[
-0.8954,
10.5724,
5.61926
],
[
4.34554,
1.51116,
5.59414
],
[
4.40519,
7.538,
5.6495
],
[
3.50812,
3.05604,
4.46498
],
[
3.46881,
9.17899,
4.54379
],
[
8.70095,
6.04423,
4.43473
],
[
8.71775,
12.07203,
4.46342
],
[
5.21092,
3.01845,
6.80704
],
[
5.25796,
9.04429,
6.82502
],
[
0.01741,
6.04944,
6.76134
],
[
0.02232,
12.06668,
6.79094
],
[
3.46302,
0.12421,
4.4181
],
[
3.46869,
6.11029,
4.47273
],
[
8.68799,
3.05678,
4.49158
],
[
8.68511,
9.12097,
4.49222
],
[
5.22606,
12.06521,
6.70607
],
[
5.28083,
6.08551,
6.68761
],
[
0.00874,
3.05881,
6.753
],
[
0.09328,
9.08901,
6.63596
],
[
0.8262,
1.46791,
4.47025
],
[
0.80913,
7.50415,
4.42714
],
[
6.04351,
4.51366,
4.48
],
[
5.95208,
10.57603,
4.53368
],
[
7.87053,
1.48153,
6.76544
],
[
7.93658,
7.53928,
6.78579
],
[
2.60147,
4.5183,
6.6906
],
[
2.84059,
10.6663,
6.64153
],
[
6.1229,
1.53013,
4.47141
],
[
6.11814,
7.58591,
4.50845
],
[
0.88547,
4.52659,
4.44532
],
[
0.96291,
10.49652,
4.53623
],
[
2.60406,
1.54442,
6.76097
],
[
2.56928,
7.70368,
6.55604
],
[
7.81481,
4.54671,
6.76098
],
[
7.84973,
10.57069,
6.78335
],
[
10.43055,
3.07024,
-0.00967
],
[
0.07099,
9.0893,
0.03347
],
[
5.23195,
0.03224,
0.02881
],
[
5.11521,
6.1245,
0.10037
],
[
8.71859,
1.8284,
1.86611
],
[
8.78697,
7.85805,
1.89501
],
[
3.44933,
4.79736,
1.87307
],
[
3.53315,
10.80613,
1.84698
],
[
0.02512,
1.80158,
9.35982
],
[
0.008,
7.68383,
9.36179
],
[
5.10278,
4.8312,
9.4178
],
[
5.24501,
10.89641,
9.41582
],
[
1.91704,
2.16099,
1.85421
],
[
2.00654,
8.2267,
1.89878
],
[
7.07298,
5.22477,
1.87503
],
[
7.14065,
11.28422,
1.92157
],
[
6.77196,
2.17962,
9.37206
],
[
6.95899,
8.33216,
9.40335
],
[
1.39288,
5.22687,
9.37506
],
[
1.61655,
11.22572,
9.38689
],
[
4.98059,
2.12945,
1.8606
],
[
5.04849,
8.21325,
1.95698
],
[
-0.30195,
5.07814,
1.86712
],
[
-0.20866,
11.17487,
1.88934
],
[
3.72272,
2.07385,
9.37822
],
[
4.09539,
8.07375,
9.54803
],
[
8.72958,
5.11064,
9.38366
],
[
8.96948,
11.20374,
9.39317
],
[
1.76482,
0.00719,
0.21771
],
[
1.65363,
6.04462,
0.26817
],
[
6.93976,
3.0704,
0.22712
],
[
7.04436,
9.14325,
0.32993
],
[
6.93064,
6.13039,
11.05299
],
[
7.0236,
0.04832,
11.04767
],
[
1.77517,
3.092,
10.99502
],
[
1.88063,
8.98044,
10.99553
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__02_35"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_6142554288209230864179500
|
6142554288209230864179500349565423842819072462352401491134869815557411529338771486776362160259828812467367773803654173004933655640044328804741802589708646
| 2025-04-16T17:45:49
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -240.805224
|
[
[
0,
0.048263,
0
],
[
0,
0.048263,
0
],
[
0,
-0.048263,
0
],
[
0,
-0.048263,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.027939,
0.025832
],
[
0,
0.027939,
0.025832
],
[
0,
0.027939,
-0.025832
],
[
0,
0.027939,
-0.025832
],
[
0,
-0.027939,
-0.025832
],
[
0,
-0.027939,
-0.025832
],
[
0,
-0.027939,
0.025832
],
[
0,
-0.027939,
0.025832
],
[
0,
-0.162951,
0
],
[
0,
-0.162951,
0
],
[
0,
0.162951,
0
],
[
0,
0.162951,
0
],
[
0,
-0.00693,
0.074727
],
[
0,
-0.00693,
0.074727
],
[
0,
-0.00693,
-0.074727
],
[
0,
-0.00693,
-0.074727
],
[
0,
0.00693,
-0.074727
],
[
0,
0.00693,
-0.074727
],
[
0,
0.00693,
0.074727
],
[
0,
0.00693,
0.074727
],
[
0,
0.089746,
-0.0373
],
[
0,
0.089746,
-0.0373
],
[
0,
0.089746,
0.0373
],
[
0,
0.089746,
0.0373
],
[
0,
-0.089746,
0.0373
],
[
0,
-0.089746,
0.0373
],
[
0,
-0.089746,
-0.0373
],
[
0,
-0.089746,
-0.0373
]
] |
[] | null | null | null | null | null | null | 0.162951
| 0.070199
| null |
CO_1106665509172000087389626
|
11066655091720000873896269227758140766937533557367533141755140730575028222366950798985300635440260489871810033631329923027342106193087597183505579189776336
|
2922156300570819368608691301158499955039088250297962266193259599968987270848788585015353503893009447983982483943015401517567534901290095393935263835633222
|
[
[
3.053830636,
0,
0
],
[
0,
10.20460959,
0
],
[
0,
0,
12.809635516
]
] |
[
[
0,
5.3107,
3.20241
],
[
1.52692,
0.20839,
3.20241
],
[
0,
4.89391,
9.60723
],
[
1.52692,
9.99622,
9.60723
],
[
0,
0,
0
],
[
1.52692,
5.1023,
0
],
[
0,
0,
6.40482
],
[
1.52692,
5.1023,
6.40482
],
[
0,
2.72562,
1.40075
],
[
1.52692,
7.82792,
1.40075
],
[
0,
2.72562,
5.00406
],
[
1.52692,
7.82792,
5.00406
],
[
0,
7.47899,
11.40888
],
[
1.52692,
2.37669,
11.40888
],
[
0,
7.47899,
7.80557
],
[
1.52692,
2.37669,
7.80557
],
[
0,
1.94512,
3.20241
],
[
1.52692,
7.04742,
3.20241
],
[
0,
8.25949,
9.60723
],
[
1.52692,
3.15719,
9.60723
],
[
0,
6.63535,
5.74084
],
[
1.52692,
1.53304,
5.74084
],
[
0,
6.63535,
0.66398
],
[
1.52692,
1.53304,
0.66398
],
[
0,
3.56926,
7.0688
],
[
1.52692,
8.67157,
7.0688
],
[
0,
3.56926,
12.14566
],
[
1.52692,
8.67157,
12.14566
],
[
0,
9.18578,
1.75663
],
[
1.52692,
4.08347,
1.75663
],
[
0,
9.18578,
4.64819
],
[
1.52692,
4.08347,
4.64819
],
[
0,
1.01883,
11.053
],
[
1.52692,
6.12114,
11.053
],
[
0,
1.01883,
8.16145
],
[
1.52692,
6.12114,
8.16145
]
] |
[
true,
true,
true
] |
Ca4Fe12O20
|
CaFe3O5
|
A5B3C
|
[
"Ca",
"Fe",
"O"
] |
[
0.1111111111111111,
0.3333333333333333,
0.5555555555555556
] |
[
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe3O5__x1_4"
] | null |
data/MD/0175/MD_3853720025582453912220175.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "4*1 12*3 20*1", "PREC": "medium", "IBRION": "2", "NSW": "100", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "LORBIT": "11", "NEDOS": "602", "LMAXMIX": "4", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "LDAUU": "0 6 0", "LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 8 2 2 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "385372002558245391222017546068700276699842407234642097451907451934660381631927765794745618133988271026465829149385827305167141860390329625400178979874437", "id": "MD_3853720025582453912220175"}
|
PO_6145141777936443498862536
|
6145141777936443498862536523502224315199708426223743764367336142306816497883965093570742492269379218837851517785050878186219186104543875404360528455153055
| 2025-04-16T18:47:35
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -802.645186
|
[
[
-0.003502,
-0.015498,
-0.006971
],
[
-0.003971,
-0.003097,
-0.001435
],
[
-0.005075,
0.000692,
-0.000049
],
[
0.005171,
-0.000365,
0.002531
],
[
0.004925,
-0.000611,
-0.000217
],
[
-0.001561,
0.000871,
-0.002594
],
[
0.003753,
-0.000336,
0.000447
],
[
-0.002791,
-0.002344,
0.009656
],
[
0.00083,
0.003105,
0.009586
],
[
0.00539,
0.000947,
-0.005861
],
[
0.000186,
-0.000636,
-0.005375
],
[
0.003395,
0.000258,
0.004397
],
[
0.000245,
0.000159,
-0.00063
],
[
-0.006933,
0.001591,
0.000937
],
[
0.000031,
-0.002271,
-0.00393
],
[
-0.003117,
-0.005679,
-0.005534
],
[
-0.002862,
0.00522,
-0.006139
],
[
-0.005661,
0.007061,
0.002198
],
[
-0.006146,
-0.004213,
-0.000907
],
[
-0.001496,
0.003075,
0.002041
],
[
0.001593,
0.002778,
-0.004134
],
[
-0.00859,
-0.001079,
-0.000001
],
[
-0.001919,
-0.002076,
-0.002934
],
[
-0.011375,
0.008535,
0.008966
],
[
-0.007539,
-0.00554,
0.00611
],
[
0.009327,
-0.002622,
-0.000783
],
[
0.008646,
0.006338,
-0.003441
],
[
-0.004968,
0.000742,
0.00279
],
[
0.000003,
0.004419,
0.004075
],
[
-0.001722,
-0.000344,
-0.004191
],
[
-0.0009,
-0.004986,
0.004404
],
[
0.002303,
-0.0023,
-0.00162
],
[
0.000007,
0.006035,
-0.003204
],
[
-0.002076,
-0.00034,
-0.004569
],
[
0.001244,
0.000975,
-0.005424
],
[
-0.008743,
0.000124,
0.003523
],
[
0.004603,
-0.006071,
-0.002952
],
[
-0.000184,
0.001189,
-0.004401
],
[
0.002695,
0.002539,
-0.002809
],
[
-0.006163,
0.002464,
0.000094
],
[
-0.004834,
-0.000058,
0.000289
],
[
0.000014,
-0.002629,
-0.00658
],
[
-0.000645,
0.000734,
-0.003689
],
[
0.003007,
0.00215,
-0.004428
],
[
0.004064,
0.005108,
0.002278
],
[
-0.00017,
-0.002071,
0.000213
],
[
0.003167,
-0.004511,
0.003053
],
[
0.001125,
0.00174,
0.00507
],
[
-0.000393,
-0.001085,
0.006842
],
[
-0.001068,
-0.00248,
-0.002691
],
[
0.003604,
0.003339,
-0.004041
],
[
0.012584,
0.001755,
0.005369
],
[
0.004173,
-0.000682,
-0.002892
],
[
-0.006532,
-0.000415,
-0.004209
],
[
0.004682,
0.004533,
-0.003573
],
[
-0.00302,
-0.00271,
-0.000474
],
[
0.000212,
0.002023,
0.00036
],
[
-0.001562,
-0.001334,
0.002506
],
[
-0.001603,
0.000804,
0.002206
],
[
-0.041056,
-0.001764,
-0.003165
],
[
0.002308,
0.000984,
0.000798
],
[
0.000341,
0.000307,
0.002525
],
[
0.003995,
-0.003492,
0.004134
],
[
0.005191,
-0.000903,
0.005174
],
[
0.004198,
0.003276,
0.003444
],
[
0.001409,
-0.000814,
0.002881
],
[
0.000852,
0.000113,
0.001145
],
[
0.020134,
0.000329,
0.042711
],
[
0.00857,
0.002003,
0.002304
],
[
0.002732,
-0.002254,
0.002824
],
[
0.002976,
0.001486,
0.00294
],
[
-0.002363,
-0.010306,
-0.004911
],
[
-0.002028,
0.00862,
-0.007158
],
[
-0.003838,
0.001756,
-0.00293
],
[
-0.004571,
-0.000278,
-0.003619
],
[
-0.016099,
-0.000658,
0.010989
],
[
-0.00691,
0.00165,
-0.003632
],
[
-0.005669,
-0.001909,
-0.008707
],
[
-0.003222,
0.001609,
-0.00196
],
[
0.007002,
0.000997,
0.005871
],
[
0.012123,
0.001599,
0.004003
],
[
0.003053,
0.000921,
-0.00076
],
[
0.000725,
-0.001329,
-0.000339
],
[
-0.003483,
-0.001122,
0.005658
],
[
0.003587,
-0.022507,
0.000662
],
[
0.001964,
-0.001059,
0.000297
],
[
0.004801,
0.023824,
-0.000457
],
[
0.011793,
-0.020495,
0.024624
],
[
0.009176,
0.015142,
0.023806
],
[
0.000415,
0.001738,
-0.00112
],
[
-0.0037,
-0.000384,
-0.006442
],
[
-0.000905,
-0.000158,
-0.005669
],
[
0.000657,
-0.003825,
-0.002889
],
[
-0.002109,
-0.002708,
-0.00106
],
[
0.000106,
0.006242,
-0.004613
],
[
-0.001294,
0.001414,
-0.025314
],
[
0.000144,
-0.00142,
-0.025181
],
[
-0.000266,
-0.002179,
-0.001416
],
[
-0.003019,
0.0022,
0.006062
],
[
-0.008513,
-0.00179,
-0.001184
],
[
0.015083,
-0.014922,
-0.006728
],
[
0.00323,
-0.001925,
-0.00291
],
[
0.011436,
0.01715,
-0.005408
],
[
0.004504,
-0.001071,
0.001956
],
[
0.006117,
0.001859,
0.002143
],
[
-0.004434,
-0.00307,
-0.005021
],
[
-0.005823,
0.002043,
-0.004377
],
[
0.003137,
0.002069,
0.009462
],
[
0.000647,
-0.00307,
-0.001919
],
[
-0.005219,
-0.001175,
-0.004985
],
[
-0.001746,
0.004342,
0.000199
]
] |
[] | null | null | null | null | null | null | 0.04722
| 0.008529
| null |
CO_1049131281277370853747274
|
10491312812773708537472747996965073863242340108573099333899521521817177529527954211436613351410814128904902473821372376633825705042503650378580669812231510
|
9057103315545570391891342788313673971940500382976601057688617248444638606397178468777754309459931600211487211480080593559498759189429871459602794180782431
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.10833,
2.25969,
7.16871
],
[
2.26763,
6.56869,
6.99158
],
[
2.26906,
9.96018,
6.99428
],
[
6.96418,
2.26795,
3.6796
],
[
6.98458,
5.26713,
3.68052
],
[
6.97651,
8.26913,
3.64648
],
[
6.98312,
11.26858,
3.68189
],
[
6.84283,
0.78362,
8.95775
],
[
6.84463,
3.75336,
8.95827
],
[
6.90827,
6.75963,
8.94734
],
[
6.90014,
9.77731,
8.94805
],
[
2.3307,
2.26752,
1.59606
],
[
2.36778,
5.27706,
1.64284
],
[
2.39092,
8.26792,
1.63644
],
[
2.36847,
11.25778,
1.64082
],
[
5.13268,
0.746,
6.5574
],
[
5.13315,
3.79236,
6.55672
],
[
5.23653,
6.75251,
6.49565
],
[
5.23651,
9.78883,
6.49479
],
[
3.95842,
2.27924,
4.1168
],
[
3.97765,
5.2773,
4.16668
],
[
3.95044,
8.27418,
4.18568
],
[
3.97518,
11.2761,
4.16758
],
[
0.57971,
0.71314,
9.47492
],
[
0.58391,
3.82063,
9.47358
],
[
0.66208,
6.79261,
9.47856
],
[
0.64496,
9.75168,
9.47622
],
[
8.61576,
2.27241,
1.15381
],
[
8.63933,
5.28557,
1.17167
],
[
8.66559,
8.26591,
1.17342
],
[
8.63606,
11.25542,
1.17422
],
[
0.76672,
0.7576,
4.1807
],
[
0.76565,
3.78343,
4.18111
],
[
0.7493,
6.77214,
4.21441
],
[
0.75101,
9.77123,
4.21545
],
[
8.42794,
2.26667,
6.39041
],
[
8.55497,
5.21318,
6.40772
],
[
8.53875,
8.26625,
6.40819
],
[
8.55575,
11.3182,
6.40495
],
[
5.40378,
0.74155,
1.13292
],
[
5.40296,
3.79714,
1.13213
],
[
5.40365,
6.77923,
1.08856
],
[
5.40664,
9.76195,
1.08947
],
[
3.85633,
2.27068,
9.6316
],
[
3.86942,
5.25788,
9.52548
],
[
3.86764,
8.26899,
9.51589
],
[
3.86531,
11.27738,
9.52663
],
[
2.59338,
0.77431,
3.53936
],
[
2.59307,
3.76518,
3.53926
],
[
2.60024,
6.76404,
3.58734
],
[
2.60001,
9.77645,
3.58636
],
[
6.45332,
2.26745,
6.98899
],
[
6.52642,
5.16607,
7.01328
],
[
6.57877,
8.269,
7.07786
],
[
6.52701,
11.36759,
7.01529
],
[
7.31296,
0.75929,
1.79498
],
[
7.31184,
3.77918,
1.79329
],
[
7.32319,
6.7719,
1.75509
],
[
7.3233,
9.76681,
1.75779
],
[
1.90572,
2.26577,
9.36457
],
[
2.02139,
5.26961,
9.03033
],
[
2.04878,
8.26214,
8.89945
],
[
2.01188,
11.25406,
9.03974
],
[
3.57172,
0.68384,
0.22488
],
[
3.57284,
3.85321,
0.22629
],
[
3.57013,
6.76407,
0.11331
],
[
3.5714,
9.77035,
0.11396
],
[
5.66151,
2.26916,
10.4086
],
[
5.65886,
5.2656,
10.29741
],
[
5.65238,
8.26782,
10.26131
],
[
5.65681,
11.27042,
10.29803
],
[
8.24863,
0.78278,
4.98306
],
[
8.24795,
3.75274,
4.98128
],
[
8.24683,
6.77017,
4.97123
],
[
8.2478,
9.771,
4.97748
],
[
1.05453,
2.26988,
5.27775
],
[
1.08202,
5.27423,
5.39139
],
[
1.10041,
8.27227,
5.44594
],
[
1.08473,
11.26534,
5.39556
],
[
4.40408,
0.75519,
8.33922
],
[
4.40767,
3.78146,
8.33866
],
[
4.36998,
6.7342,
8.38296
],
[
4.36777,
9.80013,
8.38313
],
[
4.78984,
2.26843,
2.33789
],
[
4.79882,
5.22884,
2.33154
],
[
4.75911,
8.26946,
2.28369
],
[
4.79843,
11.30552,
2.33094
],
[
9.19466,
0.87262,
7.63591
],
[
9.19437,
3.6568,
7.6344
],
[
9.13283,
6.71665,
7.60456
],
[
9.14222,
9.82158,
7.61446
],
[
0.24627,
2.26846,
3.02546
],
[
0.24824,
5.28228,
3.06156
],
[
0.25892,
8.27417,
3.07184
],
[
0.24837,
11.25446,
3.06
],
[
0.76489,
0.74267,
0.76162
],
[
0.76576,
3.79265,
0.76268
],
[
0.80991,
6.77705,
0.79413
],
[
0.81046,
9.76101,
0.77714
],
[
8.37579,
2.26756,
9.87614
],
[
8.46384,
5.22573,
9.82424
],
[
8.47707,
8.27761,
9.83303
],
[
8.45548,
11.31171,
9.82668
],
[
5.42344,
0.75872,
4.64786
],
[
5.42357,
3.77823,
4.64705
],
[
5.41373,
6.76941,
4.54506
],
[
5.4129,
9.76877,
4.546
],
[
4.03513,
2.26872,
6.10406
],
[
3.87382,
5.14191,
6.11096
],
[
3.80456,
8.26737,
6.15459
],
[
3.8719,
11.39449,
6.11488
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__02_25"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_6151982853147325177878388
|
6151982853147325177878388912025285195127068758431318131866902221863374804473182573877154020467614354990838326766275053457828416902691484781516647664364549
| 2025-04-16T15:43:19
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.881555
|
[
[
-0.006151,
-0.051748,
0.01284
],
[
0.011835,
-0.00599,
0.001063
],
[
0.013422,
-0.001598,
0.075681
],
[
0.049531,
0.021383,
0.005166
],
[
0.008467,
-0.045496,
-0.046192
],
[
0.033282,
0.046349,
-0.04786
],
[
-0.000274,
0.001216,
-0.06768
],
[
-0.046571,
0.008764,
0.004905
],
[
0.037942,
0.005044,
-0.044924
],
[
0.040527,
0.006861,
0.027555
],
[
-0.029719,
0.03055,
-0.021513
],
[
0.00831,
-0.034596,
-0.005732
],
[
0.017958,
-0.013323,
0.046222
],
[
-0.001759,
-0.013208,
0.052266
],
[
-0.022408,
0.014865,
0.039345
],
[
0.006945,
0.046311,
-0.093813
],
[
0.043164,
0.016782,
-0.120803
],
[
-0.038261,
-0.008293,
-0.078386
],
[
-0.027221,
-0.102583,
-0.094808
],
[
0.049801,
-0.000031,
0.104281
],
[
0.036826,
-0.182294,
0.073601
],
[
-0.028871,
0.021857,
0.101592
],
[
0.142132,
0.047912,
0.051152
],
[
-0.046843,
-0.063766,
0.099062
],
[
-0.040765,
-0.013253,
0.036717
],
[
0.008515,
0.003886,
-0.082237
],
[
-0.080135,
0.046297,
0.041431
],
[
-0.026415,
-0.053574,
-0.031785
],
[
-0.0642,
-0.064694,
-0.264726
],
[
-0.024475,
0.025455,
0.080356
],
[
-0.00699,
0.014539,
-0.028304
],
[
0.01536,
-0.027506,
-0.068871
],
[
0.044585,
0.008432,
0.062687
],
[
0.03064,
0.052788,
0.047691
],
[
0.105469,
0.050986,
0.090431
],
[
-0.025244,
0.033154,
-0.011827
],
[
-0.026034,
-0.004404,
0.031182
],
[
0.009081,
0.007209,
0.020805
],
[
0.016799,
0.020024,
0.0335
],
[
0.037321,
0.010087,
0.015868
],
[
0.035664,
-0.032778,
0.025646
],
[
0.056238,
0.017313,
0.000995
],
[
0.069924,
-0.01235,
-0.006344
],
[
-0.02308,
0.035075,
-0.018797
],
[
-0.031032,
0.044792,
-0.001013
],
[
-0.024972,
0.045438,
0.015646
],
[
-0.116098,
0.068612,
0.057026
],
[
0.000336,
-0.051378,
-0.02394
],
[
-0.029004,
-0.056167,
-0.012185
],
[
-0.037288,
-0.047529,
-0.00862
],
[
-0.025953,
-0.014996,
0.001931
],
[
0.025724,
0.007146,
-0.008542
],
[
0.00983,
0.040627,
0.069062
],
[
-0.053188,
-0.036127,
-0.027804
],
[
-0.084282,
0.078717,
-0.019621
],
[
-0.01697,
0.018382,
-0.001163
],
[
0.056121,
0.005819,
-0.008297
],
[
-0.000121,
0.038803,
-0.053102
],
[
0.040074,
0.071488,
0.00184
],
[
-0.029028,
0.038514,
-0.040279
],
[
0.005056,
-0.002938,
0.038017
],
[
-0.01727,
-0.04169,
0.030294
],
[
-0.0304,
-0.052347,
0.025812
],
[
0.001038,
-0.055457,
-0.028783
],
[
-0.019628,
-0.020457,
-0.036683
],
[
0.006377,
-0.056173,
0.005024
],
[
0.054782,
-0.036381,
0.059955
],
[
0.00584,
-0.001587,
0.001291
],
[
0.041757,
0.004458,
0.019181
],
[
0.02568,
-0.034863,
-0.05669
],
[
-0.004939,
0.025649,
-0.049281
],
[
-0.013836,
-0.008511,
0.007549
],
[
-0.01777,
-0.010517,
0.007959
],
[
-0.013954,
-0.002838,
-0.036268
],
[
0.067071,
-0.000844,
-0.118512
],
[
-0.062556,
0.025419,
-0.040432
],
[
-0.020119,
-0.028816,
0.043329
],
[
-0.046235,
-0.035251,
0.024339
],
[
-0.053316,
0.028772,
-0.013478
],
[
0.044627,
-0.022585,
-0.011377
],
[
0.033282,
-0.000322,
-0.02892
],
[
0.038684,
-0.008545,
0.004669
],
[
0.021445,
0.017632,
-0.030039
],
[
-0.000504,
0.03009,
-0.009775
],
[
0.033511,
0.004705,
-0.003014
],
[
0.007954,
0.021059,
0.057946
],
[
0.01066,
0.076802,
0.027539
],
[
-0.023705,
-0.06001,
-0.031089
],
[
0.036784,
-0.048066,
0.010477
],
[
0.002876,
-0.092881,
0.005201
],
[
-0.003364,
0.014351,
0.035017
],
[
-0.005301,
-0.073218,
-0.117597
],
[
-0.009416,
0.087975,
0.135741
],
[
-0.033188,
-0.001999,
-0.090492
],
[
0.016238,
-0.04038,
-0.073026
],
[
0.046476,
0.00161,
0.0541
],
[
0.057804,
0.032864,
-0.088845
],
[
0.000294,
-0.001079,
0.075395
],
[
-0.01031,
0.024256,
0.050367
],
[
-0.028446,
0.005458,
-0.030047
],
[
-0.039253,
0.07165,
0.009565
],
[
-0.093912,
0.030337,
-0.002366
],
[
-0.033443,
0.000358,
0.161865
],
[
-0.010619,
0.035449,
0.106538
],
[
-0.033519,
0.039362,
-0.111307
],
[
-0.035596,
0.034764,
-0.017152
],
[
-0.003522,
0.001008,
0.042148
],
[
0.019723,
-0.057983,
-0.05795
],
[
-0.016971,
-0.050487,
0.148109
],
[
0.062716,
0.042163,
-0.122138
],
[
0.017423,
0.039883,
-0.040942
],
[
0.013705,
-0.013584,
0.008695
],
[
-0.012787,
0.039282,
-0.006099
],
[
-0.016741,
0.013923,
-0.006981
],
[
-0.009875,
-0.02025,
0.016879
],
[
-0.005384,
0.022604,
-0.020676
],
[
-0.002481,
0.028279,
0.024962
],
[
0.008067,
-0.026453,
-0.002304
],
[
0.000019,
-0.007445,
0.055923
]
] |
[] | null | null | null | null | null | null | 0.279976
| 0.07128
| null |
CO_7765722378767361133508366
|
7765722378767361133508366107749590865528345519881195789089964215419350273916801964590668646345787117970409990168251706192773662334935995494059346753012600
|
7028548976345326359565360401503931016693253309322512062989558829322076146623194854185140758023636285649545926163561168647061301271519033304065551839579996
|
[
[
10.450533954,
0.006857555,
0.00876968
],
[
-0.013588217,
12.056167562,
0.003011666
],
[
-1.708528156,
-0.001404235,
11.258443764
]
] |
[
[
3.49356,
-0.07971,
8.42957
],
[
3.45326,
6.12248,
8.42875
],
[
8.74765,
3.0284,
8.43578
],
[
8.83297,
9.06757,
8.44433
],
[
5.21098,
6.03745,
2.8319
],
[
5.2065,
0.01338,
2.82486
],
[
-0.00646,
3.02039,
2.83768
],
[
0.00633,
9.04264,
2.86475
],
[
6.95875,
3.02131,
2.76641
],
[
6.94854,
9.03629,
2.75415
],
[
1.74688,
-0.0096,
2.75147
],
[
1.73608,
6.04335,
2.75605
],
[
1.77865,
3.00628,
8.50305
],
[
6.99845,
0.00115,
8.51007
],
[
6.99286,
6.05041,
8.51339
],
[
8.71757,
0.00469,
2.56056
],
[
8.70844,
6.04067,
2.55826
],
[
3.48495,
3.0197,
2.55444
],
[
3.47357,
9.05401,
2.5551
],
[
0.04285,
-0.03032,
8.70953
],
[
0.04404,
6.06723,
8.71036
],
[
5.23898,
3.02326,
8.71682
],
[
5.21272,
9.04971,
8.7126
],
[
0.00803,
5.04847,
-0.00612
],
[
-0.00669,
11.06085,
0.00738
],
[
5.22284,
2.0102,
-0.00011
],
[
5.19316,
8.06513,
-0.01114
],
[
1.75001,
5.00116,
11.25858
],
[
1.74598,
11.00037,
11.24461
],
[
6.97754,
1.99571,
11.25823
],
[
6.97329,
8.03653,
11.25104
],
[
6.97703,
5.01266,
0.00623
],
[
6.98348,
11.02672,
0.02071
],
[
1.76595,
1.9736,
0.00199
],
[
1.78295,
8.02309,
-0.01035
],
[
1.74905,
2.98881,
5.52302
],
[
1.7169,
9.01644,
5.74775
],
[
6.94514,
5.99645,
5.52571
],
[
6.94633,
12.05175,
5.54134
],
[
6.98745,
2.99786,
5.7461
],
[
7.00812,
9.00666,
5.77829
],
[
1.76168,
5.99297,
5.71965
],
[
1.73756,
12.0513,
5.71056
],
[
-0.86085,
1.5311,
5.63804
],
[
-0.86347,
7.53325,
5.60425
],
[
4.36068,
4.5548,
5.64192
],
[
4.37221,
10.54727,
5.59615
],
[
-0.86311,
4.49485,
5.63712
],
[
-0.87471,
10.53433,
5.59392
],
[
4.36162,
1.46872,
5.63692
],
[
4.36625,
7.53457,
5.60452
],
[
3.51371,
3.0001,
4.46974
],
[
3.50297,
9.06456,
4.46748
],
[
8.7391,
6.02377,
4.47604
],
[
8.73032,
12.01719,
4.48092
],
[
5.22602,
2.99321,
6.80068
],
[
5.21154,
9.0396,
6.79509
],
[
-0.00274,
6.00268,
6.79551
],
[
-0.00774,
12.01261,
6.79193
],
[
3.50073,
0.04821,
4.47407
],
[
3.48809,
6.04498,
4.47219
],
[
8.7138,
3.05203,
4.50189
],
[
8.66034,
9.10346,
4.47849
],
[
5.24114,
0.01179,
6.74662
],
[
5.25588,
6.0623,
6.76342
],
[
0.02258,
3.0433,
6.76292
],
[
-0.05335,
9.08387,
6.66886
],
[
0.84103,
1.46465,
4.48677
],
[
0.83107,
7.51675,
4.51122
],
[
6.06901,
4.49254,
4.49204
],
[
5.94714,
10.52516,
4.53978
],
[
7.89591,
1.47383,
6.78043
],
[
7.90125,
7.51394,
6.77757
],
[
2.66323,
4.48806,
6.77823
],
[
2.80911,
10.56755,
6.63265
],
[
6.15388,
1.4981,
4.48744
],
[
6.13273,
7.5372,
4.49148
],
[
0.91575,
4.51665,
4.48388
],
[
0.91626,
10.52994,
4.51786
],
[
2.59092,
1.4975,
6.77691
],
[
2.6406,
7.49514,
6.69033
],
[
7.81641,
4.52187,
6.785
],
[
7.80301,
10.55072,
6.77806
],
[
-0.00887,
3.04112,
-0.00031
],
[
-0.01528,
9.08259,
0.00415
],
[
5.23444,
0.02379,
0.01225
],
[
5.20565,
6.04393,
0.01146
],
[
8.74887,
1.78645,
1.87908
],
[
8.74371,
7.8181,
1.87152
],
[
3.51829,
4.79718,
1.87072
],
[
3.51282,
10.82943,
1.87122
],
[
-0.01566,
1.7707,
9.4008
],
[
-0.06462,
7.76881,
9.43478
],
[
5.18819,
4.80648,
9.39855
],
[
5.21961,
10.82504,
9.4148
],
[
1.92014,
2.16678,
1.87018
],
[
1.90734,
8.19233,
1.8909
],
[
7.14809,
5.18954,
1.8721
],
[
7.13639,
11.21034,
1.89791
],
[
6.81378,
2.17678,
9.39119
],
[
6.82515,
8.22584,
9.3833
],
[
1.58435,
5.16354,
9.39088
],
[
1.57939,
11.27223,
9.42211
],
[
5.00045,
2.09768,
1.86209
],
[
4.99749,
8.11737,
1.8876
],
[
-0.22466,
5.10974,
1.86725
],
[
-0.23379,
11.12949,
1.87637
],
[
3.73882,
2.06859,
9.39513
],
[
3.78868,
8.10635,
9.43923
],
[
8.96661,
5.11648,
9.40714
],
[
8.93867,
11.15733,
9.41168
],
[
1.72708,
0.02322,
0.24778
],
[
1.74542,
6.04041,
0.24978
],
[
6.96691,
3.04118,
0.23325
],
[
6.96597,
9.07971,
0.2555
],
[
6.99073,
6.06001,
11.02775
],
[
6.99257,
0.03001,
11.04296
],
[
1.76979,
3.03347,
11.02988
],
[
1.76358,
9.06053,
11.10504
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__file2_11"
] | null |
data/MD/3016/MD_5125205270919755742423016.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "accuarte", "IBRION": "2", "NSW": "41", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LORBIT": "11", "#NEDOS": "602", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 6 0", "#LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "5125205270919755742423016841576408864889331221185388880337291879636261274487333688260031072892884316526167704362023667592618457752277533488201059105727751", "id": "MD_5125205270919755742423016"}
|
PO_6165788642422448531436138
|
6165788642422448531436138024962247293108516402528253038542823097142987508660535543822241369980294246116476004041173034103032319576577066525294810357236734
| 2025-04-16T20:04:53
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -802.645206
|
[
[
-0.00726,
-0.016925,
-0.004034
],
[
-0.005967,
-0.001869,
-0.003636
],
[
-0.006644,
0.000135,
-0.002746
],
[
0.00501,
-0.001959,
0.000992
],
[
0.004667,
0.001583,
-0.000658
],
[
0.000839,
0.001126,
-0.002013
],
[
0.005511,
-0.000866,
0.000103
],
[
0.000752,
-0.001905,
0.012009
],
[
0.005224,
0.002931,
0.01368
],
[
0.006405,
0.000762,
-0.005932
],
[
0.001338,
-0.00044,
-0.005263
],
[
0.003596,
-0.001309,
0.002499
],
[
0.000574,
0.002046,
-0.001265
],
[
-0.007743,
0.001563,
0.003079
],
[
-0.00157,
-0.002108,
-0.000935
],
[
-0.008647,
-0.003406,
-0.008752
],
[
-0.006836,
0.002656,
-0.008981
],
[
-0.005448,
0.008714,
0.002431
],
[
-0.00422,
-0.005261,
-0.001499
],
[
-0.001802,
0.000878,
0.001563
],
[
0.002124,
0.005774,
-0.005798
],
[
-0.010388,
-0.000012,
-0.000315
],
[
-0.002942,
-0.003479,
-0.006195
],
[
-0.008857,
0.006124,
0.007833
],
[
-0.004751,
-0.002817,
0.005889
],
[
0.007496,
-0.005249,
-0.002418
],
[
0.006427,
0.007706,
-0.002408
],
[
-0.004793,
0.000835,
0.003889
],
[
-0.000055,
0.005663,
0.002463
],
[
-0.000868,
-0.000502,
-0.003385
],
[
-0.000154,
-0.005523,
0.004985
],
[
0.002589,
-0.004863,
-0.003375
],
[
0.002974,
0.006099,
0.001685
],
[
-0.00005,
0.003903,
-0.004958
],
[
0.002208,
-0.000338,
-0.006319
],
[
-0.006,
-0.001105,
0.004601
],
[
0.003825,
-0.008467,
-0.001492
],
[
-0.000166,
0.001953,
-0.005872
],
[
0.004469,
0.005677,
-0.003443
],
[
-0.005027,
0.000608,
0.000804
],
[
-0.004828,
-0.000913,
0.001701
],
[
-0.001193,
-0.003678,
-0.006027
],
[
-0.001108,
0.002315,
-0.003899
],
[
0.003105,
0.001318,
-0.000404
],
[
0.002349,
0.0053,
0.003128
],
[
-0.000282,
-0.001371,
-0.000122
],
[
0.001988,
-0.004466,
0.003628
],
[
0.003982,
0.001908,
0.002752
],
[
-0.00057,
-0.001101,
0.004393
],
[
0.000403,
-0.003855,
-0.001008
],
[
0.007148,
0.004536,
-0.002578
],
[
0.009548,
0.002818,
0.010358
],
[
0.003161,
0.001056,
-0.000651
],
[
-0.004432,
-0.001193,
-0.002208
],
[
0.001561,
0.000171,
0.000754
],
[
-0.005859,
-0.001482,
-0.001261
],
[
-0.001705,
0.001449,
0.000089
],
[
-0.001519,
-0.001036,
0.000938
],
[
-0.001477,
0.000824,
0.000696
],
[
-0.027229,
-0.001376,
-0.000555
],
[
0.003327,
0.001053,
0.000999
],
[
0.001393,
-0.000362,
0.002129
],
[
0.004583,
0.000291,
0.003748
],
[
0.00738,
0.001552,
0.003798
],
[
0.005177,
-0.001114,
0.003381
],
[
0.001962,
0.000729,
0.0024
],
[
0.001097,
0.000885,
-0.000159
],
[
0.011916,
-0.000322,
0.035763
],
[
0.007611,
0.001157,
0.003231
],
[
0.002347,
-0.001328,
-0.0004
],
[
0.004232,
0.002991,
0.004691
],
[
-0.002245,
-0.007985,
-0.007514
],
[
-0.000951,
0.009528,
-0.008501
],
[
-0.003906,
0.000114,
-0.001807
],
[
-0.006849,
-0.001843,
-0.002459
],
[
-0.010333,
0.002791,
0.009434
],
[
-0.005809,
-0.001597,
-0.003008
],
[
-0.005772,
-0.003627,
-0.008081
],
[
-0.001249,
0.003613,
-0.003905
],
[
0.00445,
0.001418,
0.005272
],
[
0.009809,
-0.00193,
0.003481
],
[
0.002212,
0.00133,
-0.002202
],
[
-0.000569,
-0.001097,
0.000203
],
[
-0.0033,
-0.001869,
0.002426
],
[
0.002435,
-0.019851,
0.000154
],
[
-0.001069,
-0.001442,
-0.002492
],
[
0.003273,
0.021129,
-0.001726
],
[
0.013134,
-0.017756,
0.01959
],
[
0.010143,
0.015344,
0.017794
],
[
0.00143,
0.001458,
-0.000307
],
[
-0.002578,
-0.002156,
-0.003763
],
[
-0.001039,
0.001391,
-0.006913
],
[
-0.000394,
-0.00527,
-0.004348
],
[
-0.001681,
-0.004139,
0.000671
],
[
0.000175,
0.007154,
-0.003721
],
[
-0.000723,
0.000726,
-0.01711
],
[
0.000739,
-0.000653,
-0.016957
],
[
-0.000228,
-0.001743,
-0.003312
],
[
-0.00152,
0.001409,
0.003765
],
[
-0.009582,
-0.001035,
0.000587
],
[
0.011796,
-0.009762,
-0.004968
],
[
0.002291,
-0.002268,
-0.003556
],
[
0.008648,
0.011366,
-0.003392
],
[
0.00221,
0.000723,
-0.000496
],
[
0.005517,
0.000455,
0.000488
],
[
-0.004607,
-0.004606,
-0.003983
],
[
-0.006776,
0.004002,
-0.005817
],
[
-0.001788,
0.001651,
0.010205
],
[
0.000248,
-0.004286,
0.000431
],
[
-0.002246,
-0.001835,
-0.001001
],
[
-0.003201,
0.006062,
0.000719
]
] |
[] | null | null | null | null | null | null | 0.037697
| 0.008006
| null |
CO_9959718586588429895351271
|
9959718586588429895351271603720156425172503807020785860880394720762314366363267122322434796733445450299444918833460566361873377173598126313260381514872579
|
11226720515444766277129224497713568671204838411474247619911167626465602756437128289351470326656790413995460520688291953079633406313117272813181092335409843
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.10854,
2.25965,
7.16854
],
[
2.26762,
6.56866,
6.99156
],
[
2.2691,
9.96017,
6.99434
],
[
6.96419,
2.26796,
3.67961
],
[
6.9846,
5.26713,
3.68051
],
[
6.97647,
8.26911,
3.64647
],
[
6.98306,
11.26857,
3.68187
],
[
6.84276,
0.78362,
8.95772
],
[
6.84461,
3.75336,
8.95824
],
[
6.90828,
6.75965,
8.94732
],
[
6.90008,
9.7773,
8.94802
],
[
2.3307,
2.26752,
1.59612
],
[
2.36776,
5.27706,
1.64287
],
[
2.39089,
8.26791,
1.63639
],
[
2.36849,
11.25779,
1.64077
],
[
5.13282,
0.74594,
6.5574
],
[
5.13321,
3.79242,
6.55669
],
[
5.23651,
6.7525,
6.49562
],
[
5.23643,
9.78884,
6.49479
],
[
3.95844,
2.27925,
4.11682
],
[
3.97765,
5.27729,
4.16669
],
[
3.95048,
8.27416,
4.18564
],
[
3.9752,
11.2761,
4.16761
],
[
0.57958,
0.71324,
9.47491
],
[
0.58381,
3.82059,
9.47355
],
[
0.66215,
6.79264,
9.47856
],
[
0.64503,
9.75167,
9.47621
],
[
8.61573,
2.27242,
1.15379
],
[
8.63934,
5.28556,
1.17169
],
[
8.66557,
8.26592,
1.17342
],
[
8.63604,
11.25542,
1.17422
],
[
0.7667,
0.75759,
4.1807
],
[
0.7656,
3.78343,
4.18109
],
[
0.74929,
6.77212,
4.21438
],
[
0.751,
9.77123,
4.21543
],
[
8.42786,
2.26671,
6.39042
],
[
8.55495,
5.21322,
6.40769
],
[
8.53875,
8.26622,
6.40818
],
[
8.55572,
11.31816,
6.40495
],
[
5.40376,
0.74157,
1.13292
],
[
5.40294,
3.79714,
1.13211
],
[
5.40369,
6.77923,
1.08856
],
[
5.40665,
9.76193,
1.08949
],
[
3.85636,
2.27068,
9.6315
],
[
3.86947,
5.25793,
9.52549
],
[
3.86767,
8.26896,
9.51593
],
[
3.86534,
11.27736,
9.52665
],
[
2.59333,
0.77433,
3.53951
],
[
2.59304,
3.76517,
3.53941
],
[
2.60024,
6.76404,
3.58726
],
[
2.6,
9.77646,
3.58629
],
[
6.45338,
2.26748,
6.98876
],
[
6.52649,
5.16604,
7.01316
],
[
6.57869,
8.26901,
7.07778
],
[
6.52716,
11.36767,
7.01511
],
[
7.313,
0.75924,
1.79502
],
[
7.3119,
3.7792,
1.79333
],
[
7.32323,
6.77186,
1.75518
],
[
7.32328,
9.76683,
1.75785
],
[
1.9054,
2.26573,
9.36431
],
[
2.02134,
5.26973,
9.03034
],
[
2.04877,
8.26218,
8.89951
],
[
2.01191,
11.2538,
9.03976
],
[
3.5717,
0.68383,
0.22496
],
[
3.57283,
3.85331,
0.22623
],
[
3.57012,
6.76402,
0.11336
],
[
3.57143,
9.7703,
0.11408
],
[
5.66174,
2.26916,
10.4088
],
[
5.65892,
5.2656,
10.29738
],
[
5.65244,
8.26777,
10.26149
],
[
5.65675,
11.27039,
10.298
],
[
8.24861,
0.78273,
4.98314
],
[
8.24792,
3.75276,
4.98131
],
[
8.24683,
6.77016,
4.97126
],
[
8.24782,
9.77104,
4.97747
],
[
1.05424,
2.26985,
5.2779
],
[
1.08195,
5.27424,
5.3914
],
[
1.10037,
8.2723,
5.44591
],
[
1.08468,
11.2653,
5.3956
],
[
4.40416,
0.75519,
8.33926
],
[
4.40776,
3.78164,
8.33866
],
[
4.37004,
6.73426,
8.38301
],
[
4.36791,
9.80006,
8.38312
],
[
4.78983,
2.26847,
2.33797
],
[
4.79884,
5.2288,
2.33156
],
[
4.75934,
8.26951,
2.28391
],
[
4.79847,
11.30559,
2.33102
],
[
9.19431,
0.87255,
7.63605
],
[
9.19399,
3.65681,
7.63453
],
[
9.13284,
6.71663,
7.60457
],
[
9.14218,
9.82162,
7.6144
],
[
0.24625,
2.26845,
3.02546
],
[
0.24829,
5.28223,
3.0616
],
[
0.25889,
8.27418,
3.0718
],
[
0.24839,
11.25449,
3.05998
],
[
0.7649,
0.74273,
0.76143
],
[
0.76576,
3.79261,
0.7625
],
[
0.8099,
6.77703,
0.79413
],
[
0.81038,
9.76104,
0.77721
],
[
8.3757,
2.26753,
9.87613
],
[
8.46387,
5.22563,
9.8242
],
[
8.47718,
8.27759,
9.83301
],
[
8.45546,
11.31186,
9.82664
],
[
5.42353,
0.75859,
4.64784
],
[
5.42364,
3.77837,
4.64707
],
[
5.4138,
6.76947,
4.54505
],
[
5.41299,
9.76866,
4.54609
],
[
4.0353,
2.26876,
6.10401
],
[
3.87386,
5.14197,
6.11093
],
[
3.80443,
8.26739,
6.1544
],
[
3.87199,
11.39441,
6.11487
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__02_26"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1165463838093288101150862
|
11654638380932881011508627205734605592148655268630176806597923507486496400926834847915927550326797811737795191613978948244134282939091994896810791829209987
| 2025-04-16T16:52:27
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.176098
|
[
[
0.06728,
-0.917894,
-0.061784
],
[
-0.045711,
-0.014615,
0.018613
],
[
0.015511,
-0.121805,
-0.015043
],
[
0.003111,
0.001745,
-0.00173
],
[
0.009819,
0.017705,
0.008374
],
[
-0.010694,
0.006323,
0.005746
],
[
0.001619,
0.019067,
0.000883
],
[
0.015835,
0.004346,
0.004927
],
[
0.004819,
0.012247,
-0.006763
],
[
-0.032262,
-0.000104,
-0.005458
],
[
0.022888,
-0.005717,
0.011604
],
[
0.002577,
0.00538,
0.011415
],
[
-0.032006,
0.011777,
0.001955
],
[
-0.007248,
0.008174,
-0.015586
],
[
-0.003153,
0.010734,
0.006138
],
[
0.041125,
0.005289,
0.029534
],
[
-0.15608,
-0.010179,
-0.053411
],
[
-0.031604,
0.062684,
0.05266
],
[
0.025921,
0.032927,
-0.00606
],
[
-0.012798,
-0.006093,
0.002024
],
[
0.001071,
0.005391,
-0.032649
],
[
0.001388,
-0.005167,
-0.008949
],
[
0.001762,
0.036436,
0.000653
],
[
-0.014345,
0.028349,
0.043871
],
[
0.038344,
-0.032664,
-0.031475
],
[
-0.089024,
-0.015059,
-0.007576
],
[
0.063227,
0.01555,
0.000574
],
[
-0.010057,
0.018024,
-0.000131
],
[
-0.031606,
-0.003685,
-0.016287
],
[
-0.021314,
0.000224,
-0.00924
],
[
-0.008412,
0.0086,
0.018067
],
[
0.017752,
0.040992,
0.017384
],
[
0.031843,
-0.011332,
0.029678
],
[
0.011678,
-0.012612,
0.002257
],
[
-0.002271,
0.01094,
-0.030334
],
[
0.056993,
0.018808,
0.005016
],
[
-0.043982,
0.019945,
-0.000929
],
[
-0.001459,
0.012923,
-0.005846
],
[
0.004756,
-0.010137,
0.002898
],
[
-0.024876,
0.019792,
-0.03966
],
[
-0.008565,
-0.002932,
0.015788
],
[
-0.035779,
0.012836,
-0.031872
],
[
-0.002164,
0.011595,
0.031905
],
[
0.001409,
0.015796,
-0.051633
],
[
-0.027265,
-0.00744,
0.001231
],
[
0.031294,
0.014631,
-0.022027
],
[
0.043464,
0.010063,
-0.011504
],
[
0.014676,
-0.003977,
-0.017469
],
[
0.033149,
0.022692,
-0.013848
],
[
-0.00391,
0.016909,
-0.017178
],
[
0.067171,
0.001592,
-0.052589
],
[
0.051042,
-0.082014,
0.019629
],
[
-0.007792,
0.158552,
-0.01517
],
[
-0.045958,
-0.01821,
-0.040545
],
[
-0.00244,
-0.018129,
0.014684
],
[
-0.066993,
0.020623,
-0.061354
],
[
-0.009876,
0.002784,
0.032982
],
[
-0.082466,
0.004991,
-0.037731
],
[
-0.007579,
0.009062,
-0.000441
],
[
-0.000989,
-0.052734,
-0.14245
],
[
-0.088942,
0.073333,
0.031023
],
[
0.016599,
0.037726,
-0.012617
],
[
0.044584,
0.032865,
-0.101753
],
[
0.048755,
0.004489,
0.027568
],
[
-0.019747,
-0.042286,
0.053644
],
[
0.04207,
0.069405,
0.072461
],
[
0.009035,
0.017876,
-0.006491
],
[
0.024212,
-0.032305,
0.025613
],
[
0.01936,
0.049899,
0.082276
],
[
0.001571,
-0.02088,
0.047489
],
[
0.002136,
0.040006,
0.045576
],
[
0.025167,
0.027199,
0.01248
],
[
0.022433,
-0.002961,
0.005648
],
[
0.008297,
-0.012151,
0.038366
],
[
-0.052426,
-0.000931,
0.042455
],
[
0.096061,
0.009662,
0.063468
],
[
0.019969,
0.002991,
-0.014372
],
[
0.028564,
-0.069779,
0.062381
],
[
0.042867,
0.088362,
0.099819
],
[
0.031537,
0.000009,
0.015815
],
[
0.041708,
-0.003367,
-0.018293
],
[
0.048415,
0.069978,
-0.040466
],
[
0.039527,
0.007256,
0.004407
],
[
0.024532,
-0.079329,
-0.018212
],
[
0.015021,
0.12402,
-0.015297
],
[
0.045276,
-0.057593,
-0.018565
],
[
0.041623,
0.051985,
-0.036733
],
[
-0.01982,
-0.028432,
0.021948
],
[
-0.145561,
0.081201,
-0.033377
],
[
-0.022144,
0.017097,
0.025618
],
[
-0.038266,
-0.038219,
-0.007799
],
[
0.007775,
0.007645,
0.03253
],
[
-0.008975,
0.010294,
0.002967
],
[
-0.042859,
-0.079391,
-0.042723
],
[
-0.042712,
0.093368,
-0.029983
],
[
0.007666,
0.024728,
-0.016256
],
[
-0.01366,
-0.001412,
0.012634
],
[
-0.014008,
0.000906,
-0.05666
],
[
-0.004802,
0.011286,
0.020294
],
[
0.024031,
0.030126,
-0.024077
],
[
-0.05282,
0.003637,
0.011511
],
[
-0.009225,
-0.04273,
-0.00735
],
[
0.0271,
0.001345,
0.005494
],
[
0.010594,
0.011999,
0.00702
],
[
-0.044547,
-0.007392,
-0.018486
],
[
0.023588,
0.032121,
0.066644
],
[
-0.023553,
0.025818,
-0.025392
],
[
-0.084303,
-0.072909,
0.033533
],
[
0.064139,
0.184511,
0.020857
],
[
0.050305,
-0.047342,
0.001444
],
[
-0.026992,
0.012268,
0.026149
]
] |
[] | null | null | null | null | null | null | 0.922428
| 0.063341
| null |
CO_2466372117666547166029578
|
2466372117666547166029578132511638286070687633958065200958279693371363107252430989637460291555901251121348128898415115465624799402084700814815776029556751
|
4243935677912421692104268977430042033428862168647470052410526570936112343085416247265047573671239565284571459034270689042811889575657755585016957106877362
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17157,
1.67573,
7.10552
],
[
2.25382,
6.58355,
6.9969
],
[
2.27729,
9.94864,
7.00915
],
[
6.96524,
2.26292,
3.65792
],
[
6.98341,
5.28321,
3.68093
],
[
6.9939,
8.26524,
3.66286
],
[
6.97809,
11.27828,
3.68142
],
[
6.8397,
0.78467,
8.94444
],
[
6.83878,
3.74794,
8.96936
],
[
6.87564,
6.74101,
8.94967
],
[
6.91055,
9.76735,
8.9682
],
[
2.3187,
2.2677,
1.60605
],
[
2.35967,
5.27724,
1.64044
],
[
2.39101,
8.26438,
1.64159
],
[
2.35958,
11.26229,
1.64132
],
[
5.14013,
0.76481,
6.54468
],
[
5.15732,
3.79213,
6.53663
],
[
5.18498,
6.78675,
6.5469
],
[
5.2582,
9.76184,
6.48547
],
[
3.99495,
2.30194,
4.08646
],
[
3.98837,
5.24809,
4.158
],
[
3.99093,
8.24274,
4.16636
],
[
3.97122,
11.30255,
4.16525
],
[
0.54538,
0.73986,
9.47368
],
[
0.5927,
3.82309,
9.4496
],
[
0.57276,
6.79744,
9.46134
],
[
0.69035,
9.73736,
9.49594
],
[
8.60552,
2.27622,
1.14972
],
[
8.61154,
5.27178,
1.14873
],
[
8.65335,
8.27003,
1.18201
],
[
8.622,
11.27234,
1.17491
],
[
0.76362,
0.79569,
4.20037
],
[
0.75909,
3.79562,
4.19053
],
[
0.76549,
6.75827,
4.2189
],
[
0.77432,
9.77232,
4.19646
],
[
8.4555,
2.29193,
6.37416
],
[
8.55412,
5.23138,
6.40343
],
[
8.54831,
8.2704,
6.4041
],
[
8.55486,
11.29164,
6.40327
],
[
5.36762,
0.74559,
1.0826
],
[
5.40349,
3.81533,
1.1463
],
[
5.37422,
6.77426,
1.05904
],
[
5.40958,
9.76824,
1.14387
],
[
3.87112,
2.29663,
9.60438
],
[
3.83771,
5.23797,
9.50092
],
[
3.90436,
8.28097,
9.51497
],
[
3.87913,
11.28212,
9.53119
],
[
2.59307,
0.78102,
3.55271
],
[
2.61358,
3.77796,
3.53248
],
[
2.60909,
6.76695,
3.58804
],
[
2.70085,
9.77166,
3.52746
],
[
6.41713,
2.2826,
6.93846
],
[
6.45556,
5.25563,
6.95156
],
[
6.5357,
8.19825,
7.04333
],
[
6.49958,
11.3621,
7.02289
],
[
7.22054,
0.75888,
1.73317
],
[
7.31462,
3.7762,
1.81794
],
[
7.24052,
6.76656,
1.70489
],
[
7.3254,
9.76584,
1.76164
],
[
1.89729,
2.23835,
9.26134
],
[
1.88557,
5.38309,
9.05737
],
[
2.07486,
8.30308,
8.9114
],
[
2.02636,
11.29277,
9.00883
],
[
3.62778,
0.67946,
0.2721
],
[
3.54639,
3.79716,
0.2804
],
[
3.64025,
6.83972,
0.22848
],
[
3.59072,
9.7659,
0.12946
],
[
5.68504,
2.20054,
10.43746
],
[
5.70486,
5.32951,
10.4024
],
[
5.66759,
8.22177,
10.34309
],
[
5.649,
11.31896,
10.34922
],
[
8.24481,
0.83019,
5.02981
],
[
8.24955,
3.73765,
4.97697
],
[
8.25977,
6.76628,
4.99555
],
[
8.18743,
9.79013,
5.02823
],
[
1.07847,
2.31579,
5.30466
],
[
1.0938,
5.26986,
5.40625
],
[
1.13839,
8.19248,
5.53883
],
[
1.12102,
11.40705,
5.51448
],
[
4.38522,
0.76559,
8.32956
],
[
4.50359,
3.74333,
8.32539
],
[
4.43823,
6.80887,
8.32612
],
[
4.39805,
9.79398,
8.3947
],
[
4.81816,
2.16467,
2.2894
],
[
4.82077,
5.38555,
2.30508
],
[
4.83652,
8.17395,
2.26696
],
[
4.83962,
11.3518,
2.28492
],
[
9.10053,
0.89541,
7.61696
],
[
9.02012,
3.63283,
7.58931
],
[
9.13635,
6.71753,
7.65559
],
[
9.10161,
9.81352,
7.6128
],
[
0.2335,
2.26507,
3.03481
],
[
0.23918,
5.30379,
3.05525
],
[
0.22775,
8.15843,
3.01254
],
[
0.20844,
11.37185,
3.02131
],
[
0.76245,
0.75403,
0.74809
],
[
0.75376,
3.78739,
0.79639
],
[
0.81101,
6.76527,
0.70189
],
[
0.8029,
9.75573,
0.81122
],
[
8.36599,
2.26972,
9.87292
],
[
8.40122,
5.21385,
9.82334
],
[
8.49195,
8.20822,
9.8213
],
[
8.45323,
11.30581,
9.82648
],
[
5.42843,
0.7557,
4.63875
],
[
5.42334,
3.7887,
4.58345
],
[
5.44229,
6.7887,
4.64542
],
[
5.40355,
9.76296,
4.52249
],
[
4.03928,
2.30407,
6.08457
],
[
3.9942,
5.28523,
6.15409
],
[
3.86352,
8.17601,
6.15443
],
[
3.86602,
11.41016,
6.13437
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__03_11"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1164817584980291360802326
|
11648175849802913608023262888384767009878633243125030815616430592742654940494660154834478133863860770066578145763497072763982057490979226971173710693068709
| 2025-04-16T15:23:14
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -280.972044
|
[
[
0,
0.00997,
0.003195
],
[
0,
-0.012872,
-0.003288
],
[
0,
-0.014452,
0.08987
],
[
0,
0.002966,
-0.009523
],
[
0,
-0.006811,
-0.011252
],
[
0,
-0.011056,
0.00644
],
[
0,
0.045064,
0.009253
],
[
0,
-0.022334,
-0.016594
],
[
0,
0.002186,
0.040364
],
[
0,
-0.020365,
-0.014562
],
[
0,
-0.006397,
-0.000251
],
[
0,
0.043749,
-0.036757
],
[
0,
-0.018295,
0.006413
],
[
0,
0.018249,
0.005774
],
[
0,
-0.001826,
0.034691
],
[
0,
-0.012333,
-0.03561
],
[
0,
0.009434,
0.018844
],
[
0,
-0.018596,
0.003899
],
[
0,
-0.052602,
-0.016742
],
[
0,
-0.045377,
-0.03588
],
[
0,
0.017303,
-0.047192
],
[
0,
0.012452,
-0.016639
],
[
0,
-0.038242,
-0.005937
],
[
0,
-0.026027,
0.022466
],
[
0,
0.012905,
0.015789
],
[
0,
0.019519,
-0.020581
],
[
0,
0.010765,
-0.000239
],
[
0,
0.045106,
0.047183
],
[
0,
-0.021189,
-0.030831
],
[
0,
-0.014172,
-0.031493
],
[
0,
0.010772,
-0.010136
],
[
0,
-0.017818,
0.004704
],
[
0,
0.024104,
0.027256
],
[
0,
0.057868,
0.007896
],
[
0,
0.017957,
-0.015834
],
[
0,
-0.012437,
-0.018114
],
[
0,
-0.040842,
-0.008508
],
[
0,
0.004457,
0.013736
],
[
0,
0.036165,
-0.004457
],
[
0,
0.007941,
-0.00733
],
[
0,
0.019417,
-0.02707
],
[
0,
-0.019992,
0.016077
],
[
0,
-0.019603,
0.019531
],
[
0,
0.02529,
0.031436
]
] |
[] | null | null | null | null | null | null | 0.091025
| 0.030973
| null |
CO_2188564283148609278753881
|
2188564283148609278753881347553840864994581118932172835009137403306488307713491991300435471153925097386143718520980644615940851687085143496151427981931104
|
12803480045897670645120282702514650763035963088948627544868880165238212989632138158439155053190050068148024871714585542766477756516097141488379335326495171
|
[
[
3.124060681,
0,
0
],
[
0,
10.397271411,
0.083857521
],
[
0,
0.121910309,
16.403378162
]
] |
[
[
0,
6.96684,
4.27234
],
[
1.56203,
0.54488,
4.1338
],
[
0,
3.48922,
12.28772
],
[
1.56203,
8.87495,
12.33024
],
[
0,
1.52045,
7.46359
],
[
1.56203,
6.72851,
7.72241
],
[
0,
1.78959,
0.90651
],
[
1.56203,
6.71287,
0.64478
],
[
0,
9.04134,
9.08614
],
[
1.56203,
3.85407,
9.08583
],
[
0,
8.9023,
15.39123
],
[
1.56203,
3.99878,
15.6739
],
[
0,
4.44856,
6.43323
],
[
1.56203,
9.39029,
6.47175
],
[
0,
4.68054,
1.97096
],
[
1.56203,
9.18765,
2.08212
],
[
0,
6.16656,
10.55689
],
[
1.56203,
1.02525,
10.34138
],
[
0,
6.2598,
14.07496
],
[
0,
3.23027,
4.12013
],
[
1.56203,
8.62264,
4.02771
],
[
0,
7.02937,
12.36787
],
[
1.56203,
1.98491,
11.86491
],
[
0,
8.16736,
7.18327
],
[
1.56203,
3.18524,
7.06773
],
[
0,
8.08307,
1.05632
],
[
1.56203,
3.07656,
1.32142
],
[
0,
2.40552,
9.34128
],
[
1.56203,
7.74158,
9.59291
],
[
0,
2.8659,
15.47571
],
[
1.56203,
7.49498,
15.01464
],
[
0,
0.36799,
5.82974
],
[
1.56203,
5.71344,
5.86996
],
[
0,
0.67209,
2.47127
],
[
1.56203,
5.70674,
2.6736
],
[
0,
10.09269,
10.76062
],
[
1.56203,
4.69803,
10.80465
],
[
0,
9.5495,
13.73932
],
[
1.56203,
4.91556,
13.88583
],
[
0,
5.39544,
16.3259
],
[
1.56203,
10.28869,
0.26577
],
[
0,
5.20907,
8.50917
],
[
1.56203,
10.37744,
8.47338
],
[
0,
0.36885,
16.0709
]
] |
[
true,
true,
true
] |
Ca4Fe16O24
|
CaFe4O6
|
A6B4C
|
[
"Ca",
"Fe",
"O"
] |
[
0.09090909090909091,
0.36363636363636365,
0.5454545454545454
] |
[
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe4O6__x1_12"
] | null |
data/MD/5874/MD_8690695818676361293465874.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "4*1 16*3 24*1", "PREC": "medium", "IBRION": "2", "NSW": "41", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "LORBIT": "11", "NEDOS": "602", "LMAXMIX": "4", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "LDAUU": "0 6 0", "LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 8 2 2 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "8690695818676361293465874206769981805100613779440586707147557986419959801823310368558065437729847107440350110676811421204907377400679582765215471232311543", "id": "MD_8690695818676361293465874"}
|
PO_6207236810250042576056145
|
6207236810250042576056145095825108198274428209437282306501955869307417124391698991839299284709130241797750665058907541622106290698784343841140385534045006
| 2025-04-16T15:42:51
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.749126
|
[
[
0.010693,
0.015869,
0.008356
],
[
-0.140327,
0.151988,
0.053804
],
[
-0.020101,
-0.014756,
-0.008648
],
[
0.030078,
0.007075,
-0.006728
],
[
-0.015638,
0.03159,
0.000018
],
[
0.003261,
0.010688,
-0.007549
],
[
0.011705,
-0.014154,
0.00407
],
[
0.028602,
-0.003944,
0.003838
],
[
-0.007202,
0.003906,
-0.002969
],
[
0.02109,
0.025921,
0.020168
],
[
0.009393,
-0.015316,
-0.008627
],
[
-0.02714,
-0.008906,
-0.014266
],
[
0.010777,
0.004032,
-0.012654
],
[
0.01226,
-0.020117,
0.002428
],
[
-0.052778,
0.02387,
0.003689
],
[
0.003992,
0.004849,
-0.000107
],
[
-0.01496,
0.006954,
-0.009944
],
[
-0.001542,
0.004491,
0.005213
],
[
0.028802,
-0.007037,
0.028237
],
[
0.019987,
0.000432,
0.002259
],
[
-0.03845,
-0.024469,
-0.038208
],
[
-0.001195,
-0.007388,
0.009651
],
[
0.045739,
0.011796,
-0.003926
],
[
-0.070952,
-0.013781,
0.022999
],
[
0.016305,
0.008638,
0.000568
],
[
-0.011686,
0.002282,
-0.013057
],
[
0.029231,
-0.002387,
0.014523
],
[
-0.049149,
-0.003244,
0.001142
],
[
0.028757,
-0.031796,
-0.011116
],
[
0.000201,
-0.003406,
0.012777
],
[
0.045355,
0.033743,
0.005921
],
[
-0.043444,
0.005508,
0.024037
],
[
0.005854,
0.005838,
0.002514
],
[
0.018871,
-0.012343,
-0.00723
],
[
0.009598,
-0.033144,
-0.003505
],
[
0.00017,
0.017886,
-0.001478
],
[
0.00976,
0.010564,
0.00345
],
[
-0.002695,
-0.007331,
-0.009167
],
[
-0.000382,
0.006817,
-0.002158
],
[
-0.007403,
0.0088,
-0.004166
],
[
0.020361,
-0.034415,
0.026801
],
[
0.002287,
0.025821,
-0.005293
],
[
-0.006837,
0.007407,
-0.008227
],
[
-0.000199,
-0.005903,
0.000865
],
[
0.021903,
-0.015981,
-0.037179
],
[
-0.007423,
0.005457,
0.000805
],
[
0.008129,
0.024245,
0.004759
],
[
0.013779,
-0.007825,
-0.010879
],
[
0.012703,
0.005861,
-0.00232
],
[
-0.007506,
0.006581,
0.00167
],
[
-0.006626,
0.011708,
0.040307
],
[
0.005019,
0.024038,
0.003327
],
[
-0.054411,
-0.021873,
0.044939
],
[
-0.00421,
-0.002296,
-0.004786
],
[
0.000664,
-0.009517,
0.002777
],
[
0.003973,
0.002625,
0.010444
],
[
0.013621,
-0.006302,
0.024796
],
[
-0.016456,
-0.016736,
-0.022671
],
[
0.00269,
-0.003877,
0.004109
],
[
-0.004375,
0.022306,
-0.021062
],
[
-0.008875,
0.048552,
0.005554
],
[
0.003061,
-0.005667,
0.006115
],
[
0.021403,
-0.015728,
0.009368
],
[
0.026195,
0.003673,
0.000488
],
[
0.003611,
-0.00365,
-0.003267
],
[
-0.002468,
-0.004586,
0.004549
],
[
0.064479,
-0.003322,
-0.026837
],
[
-0.003784,
-0.004151,
0.005408
],
[
0.0065,
-0.061357,
-0.036985
],
[
-0.012297,
0.005824,
-0.007329
],
[
-0.01067,
0.008194,
-0.00537
],
[
-0.007969,
-0.009497,
-0.003286
],
[
0.036986,
-0.009499,
0.016781
],
[
-0.002188,
0.006741,
-0.007975
],
[
0.027523,
0.053914,
0.021888
],
[
-0.003302,
0.003246,
-0.003555
],
[
-0.000282,
0.007284,
0.020682
],
[
0.008231,
-0.012593,
-0.013174
],
[
0.019607,
0.00087,
-0.001306
],
[
0.008654,
0.008078,
-0.007497
],
[
-0.016339,
0.002357,
0.0488
],
[
-0.00711,
-0.003873,
-0.009832
],
[
0.022228,
-0.022241,
0.000184
],
[
-0.012333,
-0.017076,
0.002544
],
[
0.023617,
0.000852,
0.002287
],
[
-0.005679,
0.001099,
-0.008799
],
[
-0.024477,
0.011618,
0.001099
],
[
-0.00414,
0.004741,
0.008946
],
[
0.011253,
0.019294,
0.00603
],
[
-0.012363,
0.00546,
-0.000393
],
[
0.018677,
-0.025527,
-0.013621
],
[
0.011377,
0.007061,
-0.009151
],
[
-0.05777,
-0.054436,
-0.007556
],
[
-0.051436,
-0.000996,
0.003692
],
[
0.002121,
-0.001078,
-0.000653
],
[
0.015867,
-0.015454,
-0.012148
],
[
0.04541,
0.010245,
-0.019436
],
[
-0.026204,
0.006871,
0.005213
],
[
0.005047,
0.015367,
0.009151
],
[
-0.013427,
-0.022031,
0.005328
],
[
0.054085,
0.024351,
0.003306
],
[
-0.089262,
-0.037637,
0.004616
],
[
0.004214,
-0.050807,
-0.015133
],
[
-0.011888,
0.004321,
-0.015069
],
[
0.037655,
0.0394,
-0.011258
],
[
-0.041969,
-0.021554,
-0.013688
],
[
0.006001,
-0.003698,
-0.000184
],
[
-0.006114,
-0.013009,
-0.006243
],
[
0.095169,
-0.068544,
0.032712
],
[
-0.08558,
-0.014068,
-0.011716
],
[
0.021842,
0.005491,
0.004198
],
[
0.016843,
-0.001524,
-0.009667
],
[
-0.035952,
-0.001893,
0.008086
],
[
-0.013608,
0.002542,
-0.00363
],
[
0.048914,
0.029853,
-0.001477
],
[
-0.034989,
0.011078,
0.009628
],
[
0.010878,
0.00361,
0.010564
],
[
0.003208,
0.004162,
-0.017136
],
[
0.029297,
-0.041994,
-0.071185
]
] |
[] | null | null | null | null | null | null | 0.213745
| 0.031327
| null |
CO_5059741933079505120035818
|
5059741933079505120035818686962326061416555840057558861703580883129636499885077592399204010330393414931586201331777943620262619567381418224436944399835570
|
5514943405207679413925330048693839711068986169639065006329443714491703860550080293155312585067462275902313138500288229461136063865846356325066108099098919
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.48771,
-0.05999,
8.41564
],
[
2.26147,
7.34328,
8.6353
],
[
8.72609,
3.02236,
8.43069
],
[
8.88841,
9.08946,
8.44245
],
[
5.19646,
6.04379,
2.80642
],
[
5.18231,
0.03323,
2.8079
],
[
-0.01558,
3.02868,
2.82451
],
[
-0.01423,
9.06667,
2.83707
],
[
6.94695,
3.04319,
2.76293
],
[
6.96431,
9.0913,
2.80415
],
[
1.7428,
0.01647,
2.72527
],
[
1.72619,
6.06325,
2.72407
],
[
1.83751,
3.12874,
8.48574
],
[
6.99874,
0.02298,
8.4976
],
[
6.83301,
6.11349,
8.49879
],
[
8.70527,
0.04379,
2.54806
],
[
8.68534,
6.0596,
2.53788
],
[
3.47138,
3.03236,
2.55533
],
[
3.45798,
9.09096,
2.58368
],
[
0.06398,
0.00338,
8.70955
],
[
-0.15456,
5.95996,
8.70432
],
[
5.21156,
3.07589,
8.72564
],
[
5.32824,
9.12682,
8.70274
],
[
-0.0508,
5.02366,
0.02102
],
[
-0.01958,
11.12663,
0.00609
],
[
5.21688,
2.03534,
0.0003
],
[
5.29963,
8.13073,
0.10327
],
[
1.71029,
5.03123,
11.23758
],
[
1.77058,
11.01646,
11.21122
],
[
6.94807,
2.0357,
11.24131
],
[
6.98239,
8.08432,
11.26112
],
[
6.92821,
5.06136,
-0.00484
],
[
6.98716,
11.09324,
0.04277
],
[
1.78531,
2.00377,
-0.01073
],
[
1.77389,
8.07431,
-0.00205
],
[
1.73027,
2.99521,
5.50411
],
[
1.70508,
9.10714,
5.58075
],
[
6.97495,
6.00234,
5.49654
],
[
6.94133,
12.09603,
5.51878
],
[
6.97976,
3.03091,
5.73926
],
[
7.01261,
9.01751,
5.79516
],
[
1.78731,
5.98011,
5.65673
],
[
1.77365,
0.03905,
5.70944
],
[
-0.87272,
1.54596,
5.62717
],
[
-0.83037,
7.56784,
5.59727
],
[
4.35612,
4.58646,
5.69062
],
[
4.36708,
10.59667,
5.60168
],
[
-0.85677,
4.50966,
5.63098
],
[
-0.91088,
10.56822,
5.63254
],
[
4.34776,
1.49974,
5.59611
],
[
4.41532,
7.52224,
5.60819
],
[
3.51156,
3.03851,
4.46258
],
[
3.49378,
9.18925,
4.49476
],
[
8.72314,
6.04727,
4.45713
],
[
8.71381,
12.07581,
4.46864
],
[
5.21429,
3.00605,
6.80234
],
[
5.24168,
9.0309,
6.80358
],
[
0.04607,
6.06138,
6.79806
],
[
0.01418,
12.06916,
6.78871
],
[
3.45327,
0.11565,
4.42842
],
[
3.48452,
6.08213,
4.45557
],
[
8.69601,
3.06291,
4.49847
],
[
8.66182,
9.12756,
4.49494
],
[
5.20253,
12.04822,
6.70181
],
[
5.28827,
6.08075,
6.67914
],
[
0.01656,
3.05953,
6.75852
],
[
0.05972,
9.09202,
6.66167
],
[
0.82474,
1.47097,
4.47052
],
[
0.80418,
7.53642,
4.44863
],
[
6.06315,
4.50155,
4.48098
],
[
5.95387,
10.56785,
4.53437
],
[
7.87088,
1.48298,
6.7696
],
[
7.92096,
7.54342,
6.78317
],
[
2.61518,
4.5049,
6.68808
],
[
2.81282,
10.6234,
6.62365
],
[
6.12414,
1.52098,
4.47469
],
[
6.12255,
7.5688,
4.48744
],
[
0.89474,
4.53553,
4.4584
],
[
0.94013,
10.49264,
4.53196
],
[
2.59754,
1.53114,
6.76887
],
[
2.58367,
7.7018,
6.48062
],
[
7.82558,
4.5477,
6.77596
],
[
7.82821,
10.5767,
6.79173
],
[
10.4318,
3.07944,
0.00616
],
[
0.03091,
9.08646,
0.00684
],
[
5.21751,
0.03103,
0.03051
],
[
5.15741,
6.11892,
0.11071
],
[
8.73147,
1.82207,
1.86955
],
[
8.74768,
7.84597,
1.89317
],
[
3.49231,
4.79552,
1.86863
],
[
3.50391,
10.8443,
1.86044
],
[
0.02422,
1.80658,
9.36609
],
[
0.03233,
7.71478,
9.36282
],
[
5.17142,
4.82173,
9.41873
],
[
5.23606,
10.88898,
9.41068
],
[
1.91667,
2.17447,
1.85887
],
[
1.94645,
8.24316,
1.9041
],
[
7.13065,
5.20088,
1.87908
],
[
7.12777,
11.27253,
1.91916
],
[
6.78651,
2.1877,
9.37544
],
[
6.89697,
8.29384,
9.39651
],
[
1.49872,
5.26218,
9.37301
],
[
1.5914,
11.25323,
9.39812
],
[
4.98942,
2.12228,
1.86329
],
[
5.00555,
8.18793,
1.95736
],
[
-0.23826,
5.11006,
1.88207
],
[
-0.23034,
11.16833,
1.88554
],
[
3.73388,
2.06628,
9.37873
],
[
3.98769,
8.17612,
9.54018
],
[
8.80468,
5.1049,
9.39916
],
[
8.9436,
11.20763,
9.39031
],
[
1.73474,
0.01657,
0.22282
],
[
1.70186,
6.05442,
0.25557
],
[
6.94364,
3.06275,
0.23105
],
[
7.00296,
9.12937,
0.33028
],
[
6.96874,
6.11722,
11.04849
],
[
6.99795,
0.04862,
11.0454
],
[
1.77587,
3.09404,
10.99531
],
[
1.83696,
9.02965,
11.05841
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__02_9"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_6244234961870530352573626
|
6244234961870530352573626770627695838449201353315094974675525449054847932358429092081602575568746511706223947632478000038132451530772471996390792411975754
| 2025-04-16T20:40:07
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.138601
|
[
[
-0.003153,
0.108488,
-0.000466
],
[
0.618796,
-0.667112,
-0.061435
],
[
-0.004723,
0.020794,
0.005322
],
[
0.035779,
0.008009,
0.017084
],
[
-0.026985,
0.037065,
0.007293
],
[
0.002524,
0.019855,
-0.007975
],
[
0.003787,
-0.002225,
-0.002292
],
[
0.032858,
0.004523,
0.016005
],
[
-0.005282,
0.020116,
-0.006531
],
[
0.01384,
0.015615,
-0.000515
],
[
-0.007378,
0.004801,
-0.00092
],
[
-0.034412,
-0.009589,
0.002976
],
[
-0.029932,
-0.074802,
0.001997
],
[
0.010187,
0.014315,
0.008031
],
[
0.015456,
0.006903,
0.018495
],
[
0.011237,
0.017428,
-0.002843
],
[
-0.034665,
0.012296,
-0.015796
],
[
0.007922,
0.005805,
0.015252
],
[
0.035137,
-0.007311,
-0.009687
],
[
0.008539,
0.038633,
-0.011043
],
[
0.050325,
0.051528,
-0.020031
],
[
-0.019405,
-0.007969,
0.013252
],
[
-0.005902,
-0.013499,
0.016093
],
[
-0.041906,
0.013539,
-0.001819
],
[
0.021868,
-0.011718,
-0.001276
],
[
-0.011465,
-0.024958,
0.003929
],
[
-0.052377,
0.004799,
-0.021167
],
[
-0.048742,
-0.032456,
-0.001227
],
[
-0.022003,
-0.00113,
0.012975
],
[
-0.007222,
0.01553,
-0.001923
],
[
0.056267,
0.018835,
-0.002903
],
[
-0.054739,
0.011792,
0.019007
],
[
0.013421,
-0.008815,
0.002606
],
[
-0.001577,
-0.001404,
0.012325
],
[
0.055779,
-0.051278,
-0.001155
],
[
-0.008514,
0.030311,
0.01334
],
[
0.012222,
-0.024385,
0.100778
],
[
-0.024994,
0.001814,
0.006954
],
[
0.001323,
0.011578,
0.000582
],
[
-0.021475,
0.003384,
0.006002
],
[
0.012802,
-0.007116,
0.037153
],
[
-0.00732,
0.051945,
0.032985
],
[
-0.007948,
0.001279,
-0.035199
],
[
0.006984,
0.008486,
0.003786
],
[
-0.011481,
-0.003624,
-0.00986
],
[
-0.015937,
0.009353,
-0.021614
],
[
0.015914,
0.006378,
-0.021825
],
[
0.000737,
-0.001165,
-0.011254
],
[
0.048893,
0.003949,
-0.023786
],
[
-0.017778,
0.0065,
0.014674
],
[
-0.02416,
0.045722,
0.017839
],
[
-0.011756,
0.03773,
0.019068
],
[
0.024276,
-0.018836,
-0.006069
],
[
-0.011751,
0.000941,
-0.005735
],
[
-0.007877,
0.006564,
-0.001982
],
[
-0.009425,
0.013305,
0.01469
],
[
0.011092,
0.001428,
0.02447
],
[
-0.042351,
-0.019761,
-0.03092
],
[
-0.00488,
0.007524,
-0.006682
],
[
-0.013609,
0.033762,
-0.017198
],
[
-0.011443,
0.030249,
0.010685
],
[
-0.003224,
0.008287,
0.005202
],
[
0.011354,
-0.014478,
0.009143
],
[
-0.005913,
-0.000268,
-0.006547
],
[
-0.022006,
-0.001225,
0.034052
],
[
-0.001165,
0.005135,
0.001688
],
[
-0.036305,
0.003478,
0.012163
],
[
-0.006435,
0.026697,
0.004302
],
[
0.039153,
0.012052,
0.033301
],
[
-0.016623,
0.015298,
-0.005726
],
[
-0.007401,
0.019033,
-0.011305
],
[
-0.011195,
0.008037,
0.003004
],
[
0.007612,
-0.00889,
0.01979
],
[
0.009555,
0.029269,
0.057719
],
[
-0.005827,
-0.000632,
-0.024914
],
[
-0.012673,
0.018307,
0.011871
],
[
0.003838,
0.005516,
0.024919
],
[
0.002908,
0.011229,
0.008348
],
[
-0.031204,
0.056594,
-0.018472
],
[
-0.006584,
-0.008818,
-0.009976
],
[
0.038267,
-0.093022,
0.149693
],
[
-0.014335,
0.00155,
-0.010026
],
[
0.008523,
0.006249,
-0.016075
],
[
0.003328,
-0.00222,
-0.014044
],
[
0.001674,
0.025649,
-0.003289
],
[
0.00962,
0.003972,
0.012533
],
[
-0.034501,
-0.00389,
-0.066169
],
[
-0.014456,
0.014964,
0.002692
],
[
0.025926,
0.007526,
-0.002593
],
[
-0.016437,
0.011897,
-0.013502
],
[
-0.006933,
0.010267,
0.00313
],
[
-0.021027,
-0.015803,
-0.001551
],
[
0.003397,
0.010584,
0.034134
],
[
-0.128469,
0.036804,
-0.042339
],
[
0.003177,
0.001903,
0.002454
],
[
0.014361,
0.010683,
0.005259
],
[
0.006882,
-0.019391,
-0.010561
],
[
-0.053372,
0.025931,
-0.016776
],
[
0.010428,
0.012484,
0.001698
],
[
-0.012648,
0.016736,
-0.007664
],
[
0.01222,
0.01533,
-0.008043
],
[
-0.049813,
-0.08066,
-0.008591
],
[
-0.00294,
-0.013,
0.005428
],
[
-0.000912,
0.020253,
-0.002153
],
[
0.024109,
0.014185,
-0.037132
],
[
-0.056149,
-0.010818,
-0.015056
],
[
-0.001542,
-0.006172,
-0.006817
],
[
-0.005538,
-0.035353,
-0.012879
],
[
-0.074455,
-0.066258,
-0.083205
],
[
0.014453,
0.043989,
-0.025171
],
[
0.00804,
0.00258,
0.00411
],
[
0.010159,
0.01501,
0.011778
],
[
-0.025441,
0.00187,
0.005517
],
[
-0.007537,
0.025379,
-0.033269
],
[
0.016864,
0.022716,
-0.029
],
[
-0.054011,
-0.002282,
-0.027461
],
[
0.012891,
0.021852,
-0.004886
],
[
0.009684,
-0.019165,
-0.013739
],
[
-0.02475,
0.029329,
0.012483
]
] |
[] | null | null | null | null | null | null | 0.911987
| 0.042895
| null |
CO_9374601249595768463313444
|
937460124959576846331344480200040825730796430797417364475505519550988403846920369019396948786311634973348946903532242026521135257937667453399995898431003
|
9601420383502000654765614547200387407867328924296288209199692406044527217341651150395242638892462160557306319955695623139942260379343964085412931260640016
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.48548,
-0.09912,
8.41897
],
[
2.86455,
6.6737,
8.52747
],
[
8.73186,
3.03504,
8.43652
],
[
8.90697,
9.09042,
8.46036
],
[
5.1948,
6.04827,
2.81645
],
[
5.1839,
0.03654,
2.80337
],
[
-0.01645,
3.02966,
2.82016
],
[
-0.00792,
9.07409,
2.83949
],
[
6.94772,
3.04616,
2.76054
],
[
6.96462,
9.08918,
2.79983
],
[
1.73345,
0.01703,
2.73207
],
[
1.71586,
6.06231,
2.71715
],
[
1.8209,
3.08281,
8.48682
],
[
7.00617,
0.032,
8.5016
],
[
6.84688,
6.10938,
8.49776
],
[
8.71214,
0.04271,
2.54587
],
[
8.67949,
6.05934,
2.54319
],
[
3.47421,
3.02693,
2.56563
],
[
3.46351,
9.09778,
2.5688
],
[
0.0618,
-0.00589,
8.70383
],
[
-0.13183,
6.02442,
8.6966
],
[
5.20185,
3.0913,
8.73034
],
[
5.32345,
9.14247,
8.70664
],
[
-0.0663,
5.04358,
0.00598
],
[
-0.00217,
11.10227,
0.00674
],
[
5.21168,
2.02268,
-0.00371
],
[
5.26729,
8.17701,
0.08395
],
[
1.69654,
5.02257,
11.25742
],
[
1.73247,
11.01186,
11.22098
],
[
6.94409,
2.03577,
11.23818
],
[
7.00341,
8.07761,
11.25722
],
[
6.90833,
5.06804,
-0.01013
],
[
6.99604,
11.09943,
0.04774
],
[
1.78358,
2.00351,
-0.00956
],
[
1.82207,
8.03857,
-0.00138
],
[
1.72895,
3.00907,
5.51057
],
[
1.68883,
9.10327,
5.64517
],
[
6.95959,
6.00245,
5.50629
],
[
6.94755,
0.02275,
5.51694
],
[
6.97235,
3.03043,
5.74031
],
[
7.01931,
9.02332,
5.80551
],
[
1.7644,
6.01233,
5.63814
],
[
1.76213,
0.04533,
5.69132
],
[
-0.87515,
1.55064,
5.62624
],
[
-0.8532,
7.56528,
5.59636
],
[
4.34183,
4.60204,
5.69905
],
[
4.37627,
10.59833,
5.59169
],
[
9.58281,
4.52393,
5.63996
],
[
-0.90055,
10.57582,
5.6095
],
[
4.34157,
1.49962,
5.6011
],
[
4.39385,
7.55526,
5.58454
],
[
3.50571,
3.05375,
4.47889
],
[
3.53353,
9.18166,
4.47614
],
[
8.718,
6.04507,
4.46189
],
[
8.70744,
12.07981,
4.46698
],
[
5.21102,
3.01603,
6.80766
],
[
5.24594,
9.03604,
6.80646
],
[
0.02745,
6.05476,
6.78506
],
[
0.01657,
-0.00161,
6.78086
],
[
3.45523,
0.12837,
4.42136
],
[
3.48196,
6.0837,
4.44996
],
[
8.69364,
3.06532,
4.4981
],
[
8.65099,
9.12579,
4.49045
],
[
5.20208,
12.05096,
6.69997
],
[
5.24977,
6.1027,
6.71401
],
[
0.01721,
3.06504,
6.75666
],
[
-0.00394,
9.11054,
6.66203
],
[
0.82268,
1.48552,
4.4709
],
[
0.80958,
7.53909,
4.45435
],
[
6.05971,
4.50623,
4.48946
],
[
5.95723,
10.57167,
4.53195
],
[
7.87025,
1.4896,
6.77205
],
[
7.91428,
7.53812,
6.79031
],
[
2.62293,
4.56928,
6.75416
],
[
2.80449,
10.6337,
6.60244
],
[
6.12345,
1.52422,
4.47829
],
[
6.12064,
7.55968,
4.50032
],
[
0.89202,
4.53156,
4.45845
],
[
0.90364,
10.5545,
4.49959
],
[
2.59776,
1.53777,
6.76482
],
[
2.63007,
7.63541,
6.54234
],
[
7.81514,
4.55198,
6.77368
],
[
7.82426,
10.58381,
6.78185
],
[
8.72923,
3.07373,
11.24075
],
[
0.01731,
9.1081,
0.00287
],
[
5.23056,
0.04348,
0.03522
],
[
5.1488,
6.13639,
0.04364
],
[
8.72837,
1.82092,
1.86875
],
[
8.75361,
7.84068,
1.88912
],
[
3.49619,
4.79914,
1.87721
],
[
3.49718,
10.86352,
1.86684
],
[
0.01925,
1.79968,
9.36612
],
[
0.06016,
7.75355,
9.40632
],
[
5.08142,
4.86971,
9.38708
],
[
5.25361,
10.90128,
9.4157
],
[
1.9184,
2.18549,
1.86287
],
[
1.92085,
8.22645,
1.89084
],
[
7.11883,
5.20884,
1.87112
],
[
7.13307,
11.27245,
1.92088
],
[
6.78069,
2.20958,
9.37313
],
[
6.88352,
8.28883,
9.39392
],
[
1.43413,
5.17777,
9.40519
],
[
1.58456,
11.26254,
9.41046
],
[
4.99358,
2.12522,
1.86626
],
[
5.01273,
8.18201,
1.94761
],
[
-0.25323,
5.11054,
1.87145
],
[
-0.23188,
11.16579,
1.87523
],
[
3.73527,
2.05793,
9.37467
],
[
3.89102,
8.29494,
9.52534
],
[
8.81304,
5.12871,
9.38876
],
[
8.94792,
11.20865,
9.39067
],
[
1.73216,
0.04341,
0.23069
],
[
1.69187,
6.07015,
0.26894
],
[
6.94675,
3.08125,
0.22096
],
[
6.99835,
9.14179,
0.33255
],
[
6.94235,
6.10931,
11.02903
],
[
7.00021,
0.06657,
11.03974
],
[
1.78177,
3.06767,
11.01035
],
[
1.78509,
9.07796,
11.11496
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__03_10"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_6216284551541659791473814
|
6216284551541659791473814279798416830178090116004161236677709334188760786130937322277418984447155877703719280103987437439057715186138342157482304411304343
| 2025-04-17T18:16:17
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.174363
|
[
[
0.074164,
-0.886993,
-0.079399
],
[
-0.045353,
-0.016538,
0.011497
],
[
0.015038,
-0.125896,
-0.018015
],
[
0.000022,
0.002002,
0.000278
],
[
0.00096,
0.015298,
0.003366
],
[
0.001462,
0.004052,
0.008524
],
[
0.003352,
0.01576,
-0.005737
],
[
0.020614,
0.006547,
0.008678
],
[
-0.000151,
0.014521,
-0.012037
],
[
-0.026539,
0.001938,
0.005932
],
[
0.020548,
-0.000155,
0.015788
],
[
0.00603,
0.010113,
0.018721
],
[
-0.027295,
0.008103,
-0.002115
],
[
-0.015777,
0.00654,
-0.006558
],
[
0.003629,
0.013518,
-0.004334
],
[
0.044261,
-0.0004,
0.006771
],
[
-0.124179,
-0.006938,
-0.048832
],
[
-0.037229,
0.058587,
0.031722
],
[
0.020059,
0.017405,
-0.01104
],
[
0.004199,
-0.005464,
0.014911
],
[
0.003529,
0.013757,
-0.028979
],
[
0.009959,
-0.001527,
-0.019891
],
[
0.01006,
0.02287,
0.000373
],
[
-0.02176,
0.034371,
0.014747
],
[
0.029193,
-0.030612,
-0.045513
],
[
-0.082966,
-0.006996,
-0.001676
],
[
0.065654,
0.01453,
0.003209
],
[
-0.00701,
0.017548,
-0.001259
],
[
-0.025413,
-0.010971,
-0.011562
],
[
-0.020978,
0.008406,
0.003123
],
[
-0.004132,
0.011107,
0.003216
],
[
0.008099,
0.035244,
0.023813
],
[
0.016008,
0.00259,
0.036415
],
[
0.009524,
-0.012523,
-0.001112
],
[
0.001461,
-0.002146,
-0.028907
],
[
0.035606,
0.015363,
0.011997
],
[
-0.046001,
0.030157,
-0.00193
],
[
-0.002439,
0.007824,
-0.006794
],
[
-0.002669,
-0.017479,
0.008155
],
[
-0.021655,
0.025897,
-0.039501
],
[
-0.004764,
-0.008803,
0.007132
],
[
-0.029835,
0.008124,
-0.021715
],
[
-0.007414,
0.015071,
0.041527
],
[
-0.008794,
0.02266,
-0.058719
],
[
-0.02616,
-0.002562,
0.002954
],
[
0.031164,
0.017611,
-0.006043
],
[
0.035559,
0.000975,
-0.003557
],
[
0.003069,
-0.001802,
0.010835
],
[
0.024616,
0.016638,
0.009998
],
[
-0.003683,
0.014911,
-0.029901
],
[
0.066365,
0.000796,
-0.062772
],
[
0.031288,
-0.053373,
-0.005539
],
[
-0.033459,
0.148989,
-0.028107
],
[
-0.036374,
-0.026799,
-0.039153
],
[
0.009434,
-0.010414,
0.015305
],
[
-0.057581,
0.026755,
-0.058089
],
[
-0.00403,
0.000546,
0.033767
],
[
-0.07466,
-0.002575,
-0.031765
],
[
-0.002932,
0.008501,
0.001476
],
[
-0.010475,
-0.043596,
-0.182619
],
[
-0.097583,
0.08834,
0.033382
],
[
0.020159,
0.029264,
-0.004512
],
[
0.048522,
0.010558,
-0.095547
],
[
0.044557,
0.014247,
0.016214
],
[
-0.020591,
-0.045533,
0.043412
],
[
0.036996,
0.065844,
0.083306
],
[
0.007226,
0.006841,
0.00639
],
[
0.031646,
-0.02411,
0.021813
],
[
0.021197,
0.055686,
0.080947
],
[
0.011033,
-0.02165,
0.067066
],
[
0.004072,
0.040235,
0.046224
],
[
0.010459,
0.01574,
0.017026
],
[
0.00025,
0.020854,
-0.007494
],
[
0.003352,
-0.009854,
0.028401
],
[
-0.048587,
0.002202,
0.033343
],
[
0.046723,
0.000702,
0.079196
],
[
0.007665,
0.003054,
0.001832
],
[
0.024647,
-0.07342,
0.055568
],
[
0.039195,
0.078108,
0.092332
],
[
0.040283,
-0.0153,
0.006474
],
[
0.055753,
0.002131,
-0.021579
],
[
0.059765,
0.075163,
-0.039897
],
[
0.054322,
-0.007887,
0.008264
],
[
0.022056,
-0.073515,
-0.016338
],
[
0.018257,
0.123599,
-0.02422
],
[
0.058085,
-0.057069,
-0.0085
],
[
0.038537,
0.059441,
-0.037128
],
[
-0.046418,
-0.033876,
0.029508
],
[
-0.192213,
0.0855,
-0.015
],
[
-0.021584,
0.025535,
0.039169
],
[
-0.03733,
-0.033017,
-0.003043
],
[
0.0069,
0.000004,
0.022634
],
[
-0.008536,
0.003088,
-0.000203
],
[
-0.047449,
-0.080187,
-0.042048
],
[
-0.031534,
0.095007,
-0.028538
],
[
0.017527,
0.028384,
-0.020352
],
[
-0.010397,
-0.003151,
0.010551
],
[
-0.011784,
-0.001172,
-0.048621
],
[
-0.004409,
0.01298,
0.027587
],
[
0.011996,
0.028734,
-0.016601
],
[
-0.050019,
0.008734,
0.019478
],
[
0.005916,
-0.043376,
0.005476
],
[
0.020176,
0.005989,
0.010901
],
[
0.024652,
-0.005163,
0.009289
],
[
-0.034538,
0.006602,
-0.022506
],
[
0.022336,
0.036307,
0.068496
],
[
-0.011914,
0.014477,
-0.028185
],
[
-0.038142,
-0.075755,
0.034179
],
[
0.075025,
0.189031,
0.014658
],
[
0.036778,
-0.044145,
-0.008498
],
[
-0.006251,
-0.005266,
0.024633
]
] |
[] | null | null | null | null | null | null | 0.893622
| 0.06126
| null |
CO_1288138138104502238443710
|
12881381381045022384437106907094622382528284810815988179514440217595589526016816714428642175205565097519246549154316905914544455315988119785447330456731463
|
9971374553458184009927352112121985821411081219333914935420848562965483191764341191421026917545103944140960239690948318345117203072176224413445586304677976
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.1708,
1.6678,
7.11761
],
[
2.25333,
6.584,
6.99631
],
[
2.27511,
9.9503,
7.00905
],
[
6.96462,
2.26324,
3.65856
],
[
6.98926,
5.28253,
3.68583
],
[
6.98769,
8.26581,
3.66199
],
[
6.97443,
11.27956,
3.68535
],
[
6.84198,
0.78251,
8.94531
],
[
6.84254,
3.74471,
8.97156
],
[
6.87384,
6.73824,
8.94548
],
[
6.90861,
9.76461,
8.96469
],
[
2.31815,
2.26658,
1.60012
],
[
2.35784,
5.279,
1.64197
],
[
2.39162,
8.26449,
1.6383
],
[
2.35554,
11.25962,
1.64394
],
[
5.13659,
0.77166,
6.54794
],
[
5.15491,
3.79024,
6.53906
],
[
5.18497,
6.78732,
6.54757
],
[
5.25538,
9.77225,
6.48576
],
[
3.99075,
2.30158,
4.08473
],
[
3.99211,
5.24662,
4.15826
],
[
3.98458,
8.24331,
4.16883
],
[
3.96724,
11.30695,
4.1663
],
[
0.54992,
0.73354,
9.48163
],
[
0.60038,
3.82171,
9.4525
],
[
0.57045,
6.79404,
9.45852
],
[
0.68656,
9.73372,
9.49443
],
[
8.60525,
2.27559,
1.15043
],
[
8.60932,
5.27379,
1.14707
],
[
8.65135,
8.26772,
1.1795
],
[
8.61711,
11.26977,
1.17661
],
[
0.76718,
0.79636,
4.19863
],
[
0.76673,
3.79287,
4.18871
],
[
0.76537,
6.75861,
4.21819
],
[
0.7696,
9.77235,
4.19497
],
[
8.46651,
2.29105,
6.37245
],
[
8.55894,
5.22529,
6.40478
],
[
8.5467,
8.27033,
6.4019
],
[
8.5575,
11.29545,
6.40264
],
[
5.36695,
0.74242,
1.08481
],
[
5.40388,
3.81986,
1.15258
],
[
5.372,
6.77588,
1.05609
],
[
5.40839,
9.76749,
1.14027
],
[
3.87675,
2.29592,
9.61185
],
[
3.8386,
5.23436,
9.50086
],
[
3.90208,
8.28266,
9.50998
],
[
3.87772,
11.28582,
9.53129
],
[
2.59406,
0.77803,
3.5421
],
[
2.61744,
3.78021,
3.52393
],
[
2.60867,
6.7687,
3.5881
],
[
2.69788,
9.77101,
3.52933
],
[
6.41907,
2.28168,
6.94532
],
[
6.46,
5.25255,
6.9543
],
[
6.53174,
8.20012,
7.04054
],
[
6.49594,
11.36488,
7.02171
],
[
7.21858,
0.75807,
1.73367
],
[
7.31437,
3.77643,
1.8189
],
[
7.23767,
6.76725,
1.70394
],
[
7.32215,
9.76457,
1.76182
],
[
1.91174,
2.24253,
9.27731
],
[
1.8886,
5.38228,
9.05666
],
[
2.07329,
8.30651,
8.90582
],
[
2.02243,
11.30217,
9.00536
],
[
3.62778,
0.67568,
0.27658
],
[
3.55084,
3.79872,
0.28517
],
[
3.63953,
6.84081,
0.22392
],
[
3.58783,
9.76805,
0.12445
],
[
5.68358,
2.20028,
10.43877
],
[
5.70494,
5.32917,
10.40187
],
[
5.66439,
8.22259,
10.33716
],
[
5.64674,
11.31851,
10.34827
],
[
8.24926,
0.8342,
5.02631
],
[
8.25731,
3.73048,
4.98099
],
[
8.26047,
6.76499,
4.99705
],
[
8.18381,
9.78818,
5.02824
],
[
1.10171,
2.31305,
5.29732
],
[
1.0989,
5.27013,
5.40189
],
[
1.13814,
8.19327,
5.53752
],
[
1.12123,
11.40694,
5.51277
],
[
4.38438,
0.77099,
8.3337
],
[
4.50349,
3.74263,
8.32771
],
[
4.43656,
6.80872,
8.32518
],
[
4.39359,
9.79953,
8.39145
],
[
4.82084,
2.16409,
2.28933
],
[
4.82105,
5.38814,
2.30607
],
[
4.8316,
8.1753,
2.26368
],
[
4.84102,
11.34948,
2.28639
],
[
9.1046,
0.89993,
7.61269
],
[
9.04267,
3.62932,
7.58624
],
[
9.13656,
6.71582,
7.65277
],
[
9.09909,
9.81177,
7.61027
],
[
0.23659,
2.26674,
3.0358
],
[
0.23849,
5.30401,
3.05541
],
[
0.22571,
8.15782,
3.0112
],
[
0.20382,
11.36837,
3.02388
],
[
0.75725,
0.75185,
0.76013
],
[
0.75266,
3.78887,
0.79807
],
[
0.80982,
6.76554,
0.69891
],
[
0.80065,
9.75321,
0.80929
],
[
8.37234,
2.26654,
9.8719
],
[
8.40228,
5.21108,
9.82068
],
[
8.48786,
8.20507,
9.81821
],
[
8.44892,
11.29757,
9.82765
],
[
5.4248,
0.76178,
4.64083
],
[
5.42389,
3.7874,
4.5854
],
[
5.44134,
6.78812,
4.64502
],
[
5.39678,
9.76718,
4.52344
],
[
4.03121,
2.30791,
6.08589
],
[
3.99507,
5.28453,
6.15556
],
[
3.86477,
8.1762,
6.15574
],
[
3.85766,
11.42147,
6.13598
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__03_15"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_6225509294371305412409395
|
6225509294371305412409395536109350137167973347468340722428579729698976329426467796004840291566759003215756586428218785348508055500042921354466983672651861
| 2025-04-16T15:44:05
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.18752
|
[
[
-0.00269,
0.102728,
-0.023576
],
[
0.585676,
-0.616264,
-0.092726
],
[
0.007687,
0.034536,
0.007768
],
[
-0.002447,
0.005044,
0.019363
],
[
-0.032686,
0.023141,
0.013344
],
[
0.003379,
0.005143,
-0.008958
],
[
-0.014908,
0.01723,
-0.00483
],
[
0.032857,
0.009942,
0.008865
],
[
-0.001795,
0.030244,
0.002687
],
[
0.008659,
-0.006604,
-0.02407
],
[
-0.000339,
0.011687,
0.004381
],
[
-0.029372,
-0.007895,
0.030038
],
[
-0.031928,
-0.068548,
-0.004599
],
[
-0.002814,
0.018239,
-0.002132
],
[
0.06315,
-0.002832,
0.00978
],
[
-0.001503,
0.010394,
-0.01179
],
[
-0.024216,
0.016967,
-0.020344
],
[
-0.001519,
0.010597,
-0.003442
],
[
0.019251,
-0.004931,
0.009152
],
[
-0.005467,
0.024797,
-0.008247
],
[
0.100237,
0.064235,
-0.005316
],
[
-0.012778,
-0.00391,
-0.003312
],
[
-0.042034,
-0.019569,
0.026344
],
[
-0.007433,
0.036662,
-0.009268
],
[
0.014265,
-0.018502,
0.003536
],
[
-0.001752,
-0.008508,
0.016441
],
[
-0.047239,
-0.034722,
-0.03971
],
[
-0.038227,
-0.028636,
0.00289
],
[
-0.027395,
-0.007219,
0.007876
],
[
-0.007236,
0.010152,
-0.013986
],
[
0.003547,
0.007428,
-0.015724
],
[
-0.04367,
0.018039,
0.005954
],
[
-0.002826,
-0.01378,
-0.007833
],
[
-0.026744,
0.003968,
0.01554
],
[
0.045762,
-0.03477,
0.016416
],
[
-0.013126,
0.021169,
0.000964
],
[
0.000704,
-0.02025,
0.110805
],
[
-0.017984,
0.017844,
0.00439
],
[
0.001207,
0.005014,
-0.005356
],
[
-0.011315,
-0.007053,
0.007789
],
[
-0.004111,
0.021422,
-0.000233
],
[
-0.008196,
0.028212,
0.045309
],
[
-0.001418,
-0.005573,
-0.030079
],
[
0.007763,
0.007395,
0.000885
],
[
-0.017282,
0.004241,
0.006598
],
[
-0.00164,
0.005954,
-0.026105
],
[
0.013946,
-0.001885,
-0.009598
],
[
-0.018877,
0.005396,
-0.012814
],
[
0.038291,
0.002255,
-0.017964
],
[
-0.012463,
-0.001631,
-0.002226
],
[
-0.016795,
0.03805,
0.020807
],
[
-0.01619,
0.008774,
-0.000201
],
[
0.052153,
-0.009015,
0.005212
],
[
-0.009355,
0.009866,
-0.021181
],
[
-0.009072,
0.014032,
-0.013349
],
[
-0.011845,
0.007496,
-0.002697
],
[
0.013203,
0.006335,
0.023449
],
[
-0.028371,
-0.012744,
-0.01266
],
[
-0.000205,
0.008773,
-0.005582
],
[
-0.004274,
0.012278,
-0.015125
],
[
-0.007329,
0.003314,
0.02356
],
[
-0.013485,
0.008151,
-0.004657
],
[
0.007587,
0.002718,
-0.002353
],
[
-0.011125,
0.004081,
-0.009084
],
[
-0.016277,
-0.002136,
0.037226
],
[
-0.009044,
0.003633,
-0.004823
],
[
-0.057761,
0.009917,
0.036743
],
[
-0.006618,
0.025332,
-0.003065
],
[
0.030971,
0.042433,
0.059951
],
[
-0.010339,
0.020131,
-0.001297
],
[
0.007931,
0.01312,
-0.014056
],
[
-0.002194,
0.010741,
0.004826
],
[
-0.014089,
-0.002279,
-0.000812
],
[
0.00959,
-0.00545,
0.037049
],
[
-0.01402,
-0.019396,
-0.015944
],
[
-0.007844,
0.015096,
0.004511
],
[
0.005044,
0.014385,
0.012835
],
[
-0.017633,
0.015393,
0.011308
],
[
-0.020912,
0.050682,
-0.002675
],
[
-0.005096,
-0.010886,
-0.008993
],
[
0.041708,
-0.090196,
0.115908
],
[
-0.01013,
0.00146,
-0.006429
],
[
-0.009428,
0.019179,
-0.018118
],
[
0.004991,
0.00818,
-0.025793
],
[
-0.005418,
0.025433,
0.015088
],
[
0.009243,
0.004911,
0.021057
],
[
-0.016645,
-0.015218,
-0.039732
],
[
-0.010866,
0.013958,
-0.01311
],
[
0.022357,
0.00996,
-0.017516
],
[
-0.029967,
0.010287,
0.007003
],
[
-0.008597,
-0.001392,
0.008433
],
[
-0.030067,
-0.007302,
0.006421
],
[
-0.015603,
0.028212,
0.046462
],
[
-0.051652,
0.023134,
-0.036272
],
[
-0.012607,
-0.003476,
-0.005101
],
[
-0.019672,
0.018024,
0.002197
],
[
0.012988,
-0.040168,
0.013543
],
[
-0.040691,
0.033929,
-0.017749
],
[
0.006353,
-0.01156,
-0.011205
],
[
0.001361,
0.021422,
-0.009623
],
[
-0.014934,
0.001184,
-0.009347
],
[
0.025337,
-0.063564,
0.000156
],
[
-0.000443,
0.030773,
0.01054
],
[
0.006501,
0.018529,
0.007976
],
[
0.002907,
-0.008715,
-0.026335
],
[
-0.035393,
0.011137,
-0.022679
],
[
0.002048,
0.005579,
-0.003095
],
[
-0.007471,
-0.009423,
-0.001971
],
[
-0.063771,
-0.049489,
-0.039907
],
[
0.066601,
0.045497,
-0.015228
],
[
-0.00433,
-0.000427,
0.005177
],
[
0.000311,
0.012902,
0.015803
],
[
0.005465,
-0.003159,
-0.002844
],
[
0.005869,
0.016554,
-0.015487
],
[
-0.019812,
-0.011531,
-0.037871
],
[
-0.018175,
-0.010287,
-0.033441
],
[
0.002481,
0.009849,
-0.014728
],
[
-0.006004,
-0.031855,
0.01528
],
[
-0.032401,
0.037854,
0.020743
]
] |
[] | null | null | null | null | null | null | 0.855217
| 0.040327
| null |
CO_6882598355619914855458731
|
6882598355619914855458731233757849887572317574891065457796182797357854422145659403114897433841441100535290889514138276852369824063578119919341305925889694
|
3304654333753973849264659701810381109367430614706174607077067029971740628813792382797530446974283219704898058366750087468780393819911987622558809142444406
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.49227,
-0.10838,
8.42187
],
[
2.86231,
6.63492,
8.56159
],
[
8.72638,
3.03557,
8.43537
],
[
8.94015,
9.08794,
8.46411
],
[
5.177,
6.06415,
2.82071
],
[
5.18673,
0.04322,
2.80432
],
[
-0.01095,
3.02172,
2.82076
],
[
0.01098,
9.07282,
2.83919
],
[
6.94457,
3.05332,
2.75788
],
[
6.98032,
9.10128,
2.81063
],
[
1.74,
0.01398,
2.72908
],
[
1.69482,
6.05487,
2.71125
],
[
1.82016,
3.073,
8.48468
],
[
7.01885,
0.03187,
8.50589
],
[
6.80843,
6.11774,
8.50473
],
[
8.72408,
0.04789,
2.54753
],
[
8.65332,
6.06012,
2.537
],
[
3.4793,
3.03028,
2.5758
],
[
3.47861,
9.09515,
2.56706
],
[
0.07498,
-0.00507,
8.70128
],
[
-0.16628,
6.01122,
8.67991
],
[
5.19138,
3.09718,
8.74116
],
[
5.34385,
9.14555,
8.71062
],
[
-0.10689,
5.03676,
0.00208
],
[
0.00993,
11.10295,
0.00482
],
[
5.20946,
2.01591,
-0.00699
],
[
5.28555,
8.18915,
0.0778
],
[
1.65823,
5.00871,
11.2538
],
[
1.7422,
11.00671,
11.21844
],
[
6.94097,
2.04285,
11.23952
],
[
7.03544,
8.08674,
11.25779
],
[
6.86495,
5.07974,
-0.01389
],
[
7.0105,
11.10314,
0.05128
],
[
1.79132,
2.00019,
-0.01044
],
[
1.85108,
8.01515,
-0.00858
],
[
1.72752,
3.01699,
5.51407
],
[
1.7005,
9.10162,
5.65096
],
[
6.95756,
5.99718,
5.50569
],
[
6.95062,
0.02513,
5.52002
],
[
6.96478,
3.03243,
5.74065
],
[
7.03145,
9.01046,
5.82359
],
[
1.77006,
6.02652,
5.64068
],
[
1.76364,
0.04875,
5.68439
],
[
-0.87587,
1.55138,
5.62754
],
[
-0.84898,
7.56081,
5.58773
],
[
4.33532,
4.60671,
5.70528
],
[
4.38291,
10.60392,
5.58749
],
[
9.58358,
4.52083,
5.63391
],
[
-0.89017,
10.57445,
5.60613
],
[
4.34028,
1.50371,
5.61005
],
[
4.39045,
7.56421,
5.59843
],
[
3.50696,
3.06641,
4.48992
],
[
3.53494,
9.17886,
4.47783
],
[
8.71349,
6.04218,
4.45676
],
[
8.70854,
12.07794,
4.46883
],
[
5.20972,
3.02259,
6.8177
],
[
5.25399,
9.03934,
6.81112
],
[
0.01803,
6.04746,
6.77096
],
[
0.01952,
-0.00229,
6.779
],
[
3.45618,
0.13969,
4.41787
],
[
3.47682,
6.09586,
4.45315
],
[
8.69461,
3.06413,
4.499
],
[
8.66176,
9.11928,
4.49567
],
[
5.20703,
12.05214,
6.70178
],
[
5.25155,
6.10293,
6.71168
],
[
0.01684,
3.06529,
6.75775
],
[
0.00522,
9.10724,
6.65614
],
[
0.82419,
1.48819,
4.47258
],
[
0.81976,
7.5345,
4.44966
],
[
6.05336,
4.50847,
4.48718
],
[
5.95751,
10.58057,
4.53004
],
[
7.86927,
1.48937,
6.77343
],
[
7.92608,
7.53192,
6.80148
],
[
2.62003,
4.57854,
6.76481
],
[
2.81031,
10.63952,
6.59572
],
[
6.12184,
1.5305,
4.4841
],
[
6.128,
7.56429,
4.50956
],
[
0.8951,
4.53061,
4.45526
],
[
0.90576,
10.56135,
4.4934
],
[
2.5989,
1.5379,
6.76488
],
[
2.63033,
7.6277,
6.57358
],
[
7.81067,
4.55059,
6.76903
],
[
7.83413,
10.57959,
6.78234
],
[
8.72976,
3.07071,
11.23901
],
[
0.02973,
9.10748,
-0.00126
],
[
5.23204,
0.04042,
0.0331
],
[
5.11434,
6.14926,
0.02694
],
[
8.72399,
1.82702,
1.87034
],
[
8.77117,
7.84305,
1.89059
],
[
3.48321,
4.79944,
1.87436
],
[
3.50455,
10.86106,
1.86435
],
[
0.01938,
1.79715,
9.36476
],
[
0.08784,
7.7305,
9.39905
],
[
5.00986,
4.88258,
9.38044
],
[
5.26678,
10.90419,
9.41936
],
[
1.93042,
2.18298,
1.86287
],
[
1.9414,
8.21846,
1.88315
],
[
7.08614,
5.21851,
1.86606
],
[
7.14081,
11.28496,
1.92367
],
[
6.77356,
2.21577,
9.3741
],
[
6.91087,
8.29955,
9.39482
],
[
1.3808,
5.15043,
9.40245
],
[
1.58911,
11.24434,
9.40549
],
[
4.9934,
2.12835,
1.8639
],
[
5.03676,
8.19898,
1.94308
],
[
-0.28763,
5.09566,
1.86909
],
[
-0.22613,
11.16386,
1.87287
],
[
3.73253,
2.04285,
9.37215
],
[
3.91756,
8.27581,
9.51698
],
[
8.76819,
5.1346,
9.38445
],
[
8.96167,
11.20887,
9.38999
],
[
1.74254,
0.04259,
0.22895
],
[
1.66154,
6.06402,
0.27139
],
[
6.94034,
3.08811,
0.20967
],
[
7.01365,
9.15275,
0.3318
],
[
6.90643,
6.11211,
11.0284
],
[
7.01184,
0.07366,
11.0407
],
[
1.78613,
3.06521,
11.00355
],
[
1.7958,
9.07195,
11.10472
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__03_15"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_1172977733991849627959691
|
1172977733991849627959691021766756349075161043758700708759296152627985102922352688814770405895926421167772723555309105912338787936245861340100362014873095
| 2025-04-17T17:56:16
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.242184
|
[
[
0.026318,
0.000403,
0.005206
],
[
-0.283623,
0.818486,
0.025154
],
[
-0.022141,
-0.034962,
-0.005976
],
[
-0.003486,
-0.000824,
-0.016011
],
[
-0.002756,
0.000158,
-0.016996
],
[
-0.021914,
0.01328,
0.005308
],
[
0.013989,
-0.00779,
0.010746
],
[
-0.005046,
0.013583,
-0.01916
],
[
-0.000144,
-0.018928,
-0.012877
],
[
-0.002472,
0.013587,
0.033594
],
[
0.010291,
-0.0055,
-0.014192
],
[
-0.015265,
-0.003238,
-0.015891
],
[
0.031259,
0.066801,
0.007389
],
[
0.001246,
-0.024265,
0.021825
],
[
-0.060958,
0.030582,
-0.009683
],
[
0.006704,
0.011161,
0.011822
],
[
0.000093,
-0.005148,
0.015784
],
[
-0.002709,
0.003774,
0.001245
],
[
0.037268,
-0.011921,
0.003857
],
[
0.026173,
-0.009809,
0.003335
],
[
-0.011012,
-0.043916,
-0.00951
],
[
-0.009868,
-0.004176,
0.007934
],
[
-0.014785,
-0.052721,
0.03163
],
[
-0.052181,
-0.033793,
-0.011232
],
[
0.024604,
0.00667,
-0.004331
],
[
-0.011178,
0.003556,
-0.022565
],
[
0.056,
-0.03591,
-0.088567
],
[
-0.004729,
0.052708,
-0.011948
],
[
-0.003315,
-0.077132,
-0.045168
],
[
-0.003415,
0.00335,
0.001321
],
[
0.06026,
0.003746,
0.006528
],
[
-0.009658,
-0.011503,
0.015831
],
[
-0.000042,
0.016395,
0.015011
],
[
0.034276,
-0.007022,
-0.012366
],
[
-0.017389,
-0.066042,
0.002462
],
[
0.004645,
-0.012266,
0.000548
],
[
0.023341,
-0.050235,
-0.059748
],
[
0.021099,
-0.005798,
-0.014223
],
[
-0.013262,
0.021215,
0.019091
],
[
0.000961,
0.015667,
-0.009973
],
[
0.005686,
-0.060729,
0.039031
],
[
0.033315,
0.027776,
0.041561
],
[
0.018166,
0.003108,
-0.007611
],
[
0.009563,
-0.008727,
0.000089
],
[
0.059651,
0.003845,
0.00527
],
[
0.00894,
-0.008009,
0.005059
],
[
0.011078,
0.002477,
0.016391
],
[
0.026041,
-0.007465,
0.004237
],
[
0.013083,
-0.006183,
0.024894
],
[
-0.016546,
-0.021349,
-0.004013
],
[
-0.028078,
0.011075,
0.053168
],
[
0.015304,
-0.018779,
-0.000974
],
[
0.026189,
0.034705,
0.00411
],
[
0.007137,
-0.013864,
0.008116
],
[
-0.014494,
-0.019224,
0.011076
],
[
0.002533,
-0.023252,
-0.00045
],
[
0.027365,
-0.038923,
0.032156
],
[
-0.000026,
-0.007914,
-0.029915
],
[
0.022441,
-0.027033,
0.003563
],
[
-0.022665,
0.046652,
-0.040728
],
[
-0.00355,
0.02537,
0.018504
],
[
0.008424,
-0.013489,
0.002011
],
[
-0.008979,
0.014147,
0.021785
],
[
-0.004771,
-0.052897,
-0.023315
],
[
-0.000331,
-0.016813,
-0.024538
],
[
-0.006993,
-0.00961,
0.007813
],
[
0.089076,
0.034451,
0.030962
],
[
0.000235,
-0.030135,
-0.013828
],
[
0.013349,
-0.045222,
-0.09565
],
[
0.006505,
-0.021576,
-0.010653
],
[
0.00869,
0.007232,
-0.022556
],
[
-0.026821,
-0.027345,
0.00596
],
[
0.003357,
-0.002899,
0.037388
],
[
0.010857,
-0.032811,
-0.022764
],
[
0.020491,
0.073874,
0.064423
],
[
0.006678,
-0.011099,
-0.00326
],
[
0.006381,
-0.001659,
0.0067
],
[
0.010872,
-0.021145,
-0.004161
],
[
0.015232,
-0.019741,
0.002423
],
[
-0.003913,
-0.011386,
0.009045
],
[
-0.039173,
0.043348,
0.075727
],
[
0.001685,
-0.00527,
-0.010277
],
[
0.010828,
-0.009007,
0.007176
],
[
-0.012452,
-0.020039,
0.008782
],
[
0.015844,
0.014634,
0.039147
],
[
0.006235,
0.002603,
-0.020853
],
[
0.02786,
-0.005535,
0.066684
],
[
0.012727,
0.006306,
0.005327
],
[
-0.000625,
0.003257,
0.014037
],
[
-0.01317,
-0.001184,
-0.00751
],
[
0.007774,
-0.033013,
-0.032836
],
[
0.039945,
-0.004918,
-0.017959
],
[
-0.118082,
-0.056634,
0.036642
],
[
-0.015855,
-0.017581,
0.026513
],
[
0.02175,
-0.031105,
0.025844
],
[
0.008545,
-0.000595,
-0.022377
],
[
0.020183,
0.01627,
-0.025286
],
[
0.011367,
-0.017913,
0.024413
],
[
-0.007655,
0.010436,
0.024602
],
[
-0.02324,
-0.018749,
0.00669
],
[
0.041706,
0.026861,
0.024498
],
[
0.002161,
0.073444,
0.024949
],
[
-0.0041,
-0.163845,
-0.05347
],
[
-0.020504,
0.003315,
-0.016335
],
[
0.043159,
0.023288,
-0.027098
],
[
-0.028472,
-0.029419,
-0.000813
],
[
0.004638,
0.01763,
0.002407
],
[
-0.004441,
-0.015477,
-0.011497
],
[
-0.027399,
-0.054098,
-0.042504
],
[
-0.072856,
-0.027889,
-0.00898
],
[
0.013368,
0.003609,
0.003437
],
[
0.034436,
0.007705,
-0.031127
],
[
-0.048377,
-0.01769,
0.02257
],
[
-0.003987,
0.000112,
0.006344
],
[
-0.003542,
-0.002375,
-0.015319
],
[
-0.037042,
0.020809,
0.021576
],
[
0.007535,
0.004989,
0.01517
],
[
-0.002561,
0.035183,
-0.043955
],
[
-0.004862,
-0.059121,
-0.090863
]
] |
[] | null | null | null | null | null | null | 0.866599
| 0.046898
| null |
CO_8529869358213163907535238
|
8529869358213163907535238121291724028286782324793504149755746806353010595954701032554390682451985417009829036315084493354955987081480887280512878132843362
|
1376784146387129055847251394497132536100608597782345806227910150182392163700186609566024137159529343904046416032855411202036781980796175106302415907758502
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.49273,
-0.03707,
8.42241
],
[
1.99209,
8.2004,
8.55468
],
[
8.73942,
3.0385,
8.44115
],
[
8.82557,
9.09552,
8.44167
],
[
5.19617,
6.03946,
2.81226
],
[
5.19081,
0.02362,
2.80911
],
[
-0.0182,
3.03187,
2.81588
],
[
-0.02473,
9.06537,
2.82361
],
[
6.94909,
3.03996,
2.76406
],
[
6.9568,
9.07704,
2.78184
],
[
1.7458,
0.0197,
2.73653
],
[
1.72757,
6.05531,
2.75946
],
[
1.84513,
3.13392,
8.48929
],
[
6.99572,
0.02358,
8.49976
],
[
6.85134,
6.09375,
8.49436
],
[
8.7085,
0.03411,
2.5459
],
[
8.69293,
6.05648,
2.53977
],
[
3.47566,
3.03506,
2.54479
],
[
3.46746,
9.08438,
2.57529
],
[
0.0647,
-0.00447,
8.70592
],
[
-0.05242,
5.97087,
8.71656
],
[
5.21862,
3.07197,
8.7237
],
[
5.30127,
9.08802,
8.71383
],
[
-0.03426,
5.05272,
0.00612
],
[
0.0008,
11.09886,
0.01029
],
[
5.21959,
2.02244,
0.00432
],
[
5.29004,
8.0495,
0.07393
],
[
1.74832,
5.04503,
11.22872
],
[
1.73563,
11.01083,
11.21406
],
[
6.94898,
2.02225,
11.23783
],
[
6.97476,
8.06265,
11.254
],
[
6.94481,
5.04775,
0.00003
],
[
6.98886,
11.07725,
0.03346
],
[
1.78273,
2.00786,
-0.01088
],
[
1.77153,
8.03443,
0.02817
],
[
1.73197,
2.9838,
5.49655
],
[
1.70979,
9.08334,
5.52326
],
[
6.97439,
6.00453,
5.48912
],
[
6.94781,
12.08776,
5.52081
],
[
6.98765,
3.02492,
5.74266
],
[
7.00624,
9.02889,
5.77409
],
[
1.80158,
5.9607,
5.73022
],
[
1.78016,
0.01642,
5.72369
],
[
-0.8696,
1.54081,
5.62745
],
[
-0.83848,
7.56515,
5.61092
],
[
4.36459,
4.58034,
5.68335
],
[
4.36267,
10.58267,
5.61271
],
[
-0.85437,
4.50782,
5.63016
],
[
-0.89324,
10.55148,
5.63946
],
[
4.359,
1.49788,
5.6052
],
[
4.41362,
7.50093,
5.62768
],
[
3.51261,
3.02444,
4.45285
],
[
3.49236,
9.16432,
4.47808
],
[
8.72839,
6.05091,
4.45601
],
[
8.71812,
12.0709,
4.46629
],
[
5.22033,
3.00755,
6.80138
],
[
5.23195,
9.04438,
6.80547
],
[
0.03712,
6.05688,
6.8045
],
[
0.01558,
12.05916,
6.78843
],
[
3.46626,
0.0742,
4.46001
],
[
3.48557,
6.06845,
4.47019
],
[
8.69821,
3.0618,
4.49677
],
[
8.66897,
9.12375,
4.49626
],
[
5.21702,
-0.01267,
6.71625
],
[
5.31353,
6.0712,
6.67278
],
[
0.02061,
3.0528,
6.75651
],
[
0.09462,
9.06744,
6.72261
],
[
0.83031,
1.46717,
4.47471
],
[
0.79945,
7.56321,
4.46485
],
[
6.06457,
4.49927,
4.47801
],
[
5.94992,
10.55777,
4.5426
],
[
7.88246,
1.48343,
6.77054
],
[
7.92001,
7.55254,
6.76881
],
[
2.61979,
4.45768,
6.67675
],
[
2.79997,
10.5604,
6.65512
],
[
6.12625,
1.51391,
4.47727
],
[
6.11772,
7.57178,
4.48206
],
[
0.89431,
4.5411,
4.47216
],
[
0.93733,
10.49213,
4.52596
],
[
2.60334,
1.51302,
6.76873
],
[
2.57821,
7.68106,
6.4691
],
[
7.83171,
4.54255,
6.77282
],
[
7.83148,
10.57813,
6.78651
],
[
10.44296,
3.07301,
-0.00322
],
[
0.01204,
9.11173,
0.02232
],
[
5.21855,
0.03592,
0.02194
],
[
5.19435,
6.07985,
0.14849
],
[
8.73394,
1.81219,
1.86874
],
[
8.73923,
7.83956,
1.88424
],
[
3.48733,
4.80356,
1.87216
],
[
3.49956,
10.8429,
1.85606
],
[
0.02996,
1.79841,
9.36485
],
[
-0.0458,
7.76141,
9.4107
],
[
5.19699,
4.80538,
9.42499
],
[
5.22139,
10.86426,
9.40176
],
[
1.91616,
2.17826,
1.8658
],
[
1.92148,
8.22442,
1.89509
],
[
7.13951,
5.19719,
1.88499
],
[
7.13317,
11.2581,
1.90957
],
[
6.79576,
2.1894,
9.37302
],
[
6.87888,
8.27001,
9.39097
],
[
1.55271,
5.27179,
9.39583
],
[
1.59054,
11.19824,
9.37471
],
[
4.99343,
2.11252,
1.87002
],
[
4.99483,
8.16737,
1.92778
],
[
-0.23092,
5.11998,
1.87155
],
[
-0.22006,
11.17076,
1.88517
],
[
3.73791,
2.07231,
9.38086
],
[
3.9482,
8.07818,
9.50648
],
[
8.85607,
5.13303,
9.39081
],
[
8.94987,
11.20408,
9.39427
],
[
1.74558,
0.03561,
0.22453
],
[
1.71282,
6.07236,
0.26008
],
[
6.94955,
3.0575,
0.24234
],
[
6.98862,
9.12468,
0.30629
],
[
6.96468,
6.10246,
11.03389
],
[
6.99321,
0.05016,
11.03074
],
[
1.77776,
3.0748,
11.00672
],
[
1.79857,
9.03936,
11.0144
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__01_7"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_1173416385622254241976154
|
11734163856222542419761540306575930837914758755985662664946260676608592905903649553087352926011098473178284889141221332476697346522851575842487060571195770
| 2025-04-16T21:13:01
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.274111
|
[
[
-0.01394,
0.091896,
-0.015423
],
[
0.561466,
-0.559804,
-0.139441
],
[
0.004197,
0.022819,
0.000269
],
[
-0.029135,
0.008315,
0.022835
],
[
0.015197,
-0.007284,
-0.01842
],
[
-0.003157,
0.004181,
-0.004822
],
[
-0.009618,
0.017594,
0.01252
],
[
-0.012642,
0.012508,
0.013352
],
[
0.002171,
0.001266,
0.003028
],
[
-0.026368,
-0.012328,
-0.025611
],
[
-0.02689,
0.006664,
0.005661
],
[
0.02112,
0.014419,
0.010463
],
[
-0.027102,
-0.048403,
0.002999
],
[
-0.017347,
0.013252,
0.003816
],
[
0.091523,
-0.016568,
-0.0044
],
[
-0.007751,
0.000718,
-0.006728
],
[
0.01902,
0.007408,
0.006122
],
[
-0.007682,
0.00542,
-0.001048
],
[
-0.008176,
0.002309,
-0.019076
],
[
-0.026246,
0.020004,
-0.003056
],
[
0.120869,
0.071983,
0.015203
],
[
-0.002807,
-0.012277,
-0.011198
],
[
-0.064662,
-0.02253,
0.014504
],
[
0.054262,
0.029935,
0.005226
],
[
-0.010828,
-0.021959,
0.005545
],
[
-0.006226,
-0.001138,
0.008406
],
[
-0.073041,
-0.025147,
-0.038626
],
[
0.018412,
-0.001818,
-0.002472
],
[
-0.043387,
0.011279,
0.018906
],
[
-0.013529,
-0.00233,
-0.007534
],
[
-0.018519,
-0.004014,
-0.007941
],
[
0.033084,
-0.001292,
0.018425
],
[
-0.010674,
-0.012181,
-0.002005
],
[
-0.026871,
0.000059,
0.008743
],
[
0.004045,
0.003528,
0.009212
],
[
-0.008621,
0.013842,
0.008214
],
[
-0.005951,
-0.022335,
0.082329
],
[
-0.013379,
0.012908,
0.001904
],
[
-0.005575,
0.007791,
-0.004024
],
[
-0.001717,
0.000487,
0.002109
],
[
-0.011202,
0.025915,
-0.00137
],
[
-0.015866,
0.020826,
0.037151
],
[
-0.005247,
-0.005361,
-0.024413
],
[
0.009807,
0.016243,
0.002272
],
[
-0.02073,
0.008343,
0.016626
],
[
-0.00384,
-0.00338,
-0.02599
],
[
0.001841,
-0.006971,
-0.015405
],
[
-0.003743,
0.014429,
0.005904
],
[
0.024587,
0.007456,
-0.014126
],
[
-0.008506,
-0.00629,
-0.006815
],
[
-0.018088,
0.021566,
-0.008567
],
[
-0.012091,
0.006959,
-0.00456
],
[
0.040948,
-0.01426,
-0.005522
],
[
-0.004735,
0.013938,
-0.004533
],
[
-0.005009,
0.013243,
-0.004754
],
[
-0.008512,
0.000392,
-0.005033
],
[
-0.001924,
-0.010021,
0.005258
],
[
-0.017567,
0.004521,
0.009614
],
[
-0.006911,
0.004258,
-0.004264
],
[
-0.010797,
0.01117,
-0.016362
],
[
0.000581,
0.001037,
0.009503
],
[
-0.00879,
0.007949,
-0.005056
],
[
-0.008943,
0.007893,
0.001044
],
[
-0.013762,
-0.011033,
-0.013453
],
[
-0.027363,
0.003994,
0.029335
],
[
-0.000206,
-0.000786,
0.009218
],
[
-0.052165,
0.018981,
0.026708
],
[
-0.005357,
0.018946,
-0.002413
],
[
0.02107,
0.035133,
0.050411
],
[
-0.004741,
0.009263,
-0.004956
],
[
0.005589,
-0.002719,
-0.009171
],
[
-0.008544,
0.006607,
0.002551
],
[
-0.021193,
0.008993,
-0.004751
],
[
0.020159,
0.009355,
0.045112
],
[
-0.021584,
-0.028674,
-0.02003
],
[
-0.003711,
0.003739,
-0.002878
],
[
-0.008799,
-0.00354,
0.008848
],
[
-0.004334,
0.011708,
0.010376
],
[
-0.03186,
0.043861,
0.000445
],
[
-0.006612,
-0.014195,
-0.005119
],
[
0.043335,
-0.073103,
0.068323
],
[
-0.00924,
0.006674,
0.00241
],
[
-0.014592,
0.017141,
-0.019248
],
[
0.003486,
0.009486,
-0.018782
],
[
-0.019368,
0.020726,
0.005139
],
[
0.013351,
0.008562,
0.025415
],
[
0.051419,
-0.012172,
-0.023216
],
[
-0.007194,
0.0067,
-0.006386
],
[
-0.000841,
0.007077,
-0.010846
],
[
-0.018576,
-0.004705,
0.002634
],
[
-0.011306,
0.019447,
0.00978
],
[
-0.031551,
-0.005069,
0.001848
],
[
-0.030095,
0.049278,
0.05043
],
[
-0.005442,
0.015179,
-0.031651
],
[
-0.015784,
-0.00912,
-0.004471
],
[
-0.028534,
0.010627,
0.002461
],
[
-0.024988,
-0.008043,
0.006085
],
[
0.012731,
0.010773,
-0.004816
],
[
0.004978,
-0.01519,
-0.004065
],
[
-0.003027,
0.011479,
-0.007441
],
[
-0.034746,
-0.006679,
-0.001176
],
[
0.047419,
-0.033627,
0.004134
],
[
-0.003883,
0.034232,
0.021638
],
[
-0.00253,
0.014301,
0.002881
],
[
-0.018951,
-0.024713,
-0.021066
],
[
0.007311,
0.010901,
-0.015238
],
[
-0.011254,
0.007381,
-0.003124
],
[
-0.006542,
-0.008884,
-0.004167
],
[
-0.09837,
-0.013598,
-0.038329
],
[
0.079548,
0.032871,
-0.007005
],
[
-0.007926,
0.000706,
0.000057
],
[
-0.004989,
0.01443,
0.013294
],
[
0.035952,
0.016091,
-0.004852
],
[
0.003799,
0.008354,
-0.011563
],
[
-0.023117,
-0.011688,
-0.028764
],
[
0.018065,
-0.009096,
-0.021733
],
[
-0.005087,
0.010838,
-0.007428
],
[
-0.006577,
-0.019011,
0.003231
],
[
-0.042264,
0.052774,
0.046805
]
] |
[] | null | null | null | null | null | null | 0.805027
| 0.037078
| null |
CO_2835785251842370171877777
|
2835785251842370171877777910335838204238219939678380753414593896518924418643774696903320891316285001413049191918564378669256451232220349027794066301424703
|
2578289289555853126376916182505994744119956288680512859524432126024223152650774320296704774235492235833532017125141268953746058882929626342205318771762791
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.51062,
-0.09806,
8.41127
],
[
2.89974,
6.53005,
8.61484
],
[
8.72052,
3.04759,
8.43241
],
[
8.97506,
9.08399,
8.46493
],
[
5.11942,
6.0799,
2.835
],
[
5.20429,
0.04506,
2.79236
],
[
-0.02398,
3.01487,
2.81641
],
[
0.06418,
9.07937,
2.83393
],
[
6.93512,
3.0825,
2.75206
],
[
7.01568,
9.10297,
2.81051
],
[
1.76676,
0.01388,
2.72275
],
[
1.63482,
6.03941,
2.72494
],
[
1.80425,
3.04754,
8.4775
],
[
7.04011,
0.03323,
8.50593
],
[
6.76845,
6.13891,
8.51182
],
[
8.7413,
0.05944,
2.53692
],
[
8.60743,
6.06948,
2.51329
],
[
3.4628,
3.02679,
2.57704
],
[
3.51514,
9.08299,
2.59738
],
[
0.09344,
-0.01145,
8.69942
],
[
-0.20281,
6.00894,
8.65671
],
[
5.17293,
3.11208,
8.74488
],
[
5.3675,
9.14841,
8.72789
],
[
-0.18439,
5.03172,
-0.01739
],
[
0.03828,
11.09859,
0.00775
],
[
5.21029,
2.02067,
-0.00183
],
[
5.32604,
8.16376,
0.0767
],
[
1.54305,
4.96181,
11.25997
],
[
1.76773,
10.98705,
11.2143
],
[
6.92676,
2.05161,
11.22822
],
[
7.07068,
8.10635,
11.25629
],
[
6.78009,
5.10711,
-0.02282
],
[
7.02527,
11.11037,
0.05044
],
[
1.77014,
1.99641,
-0.0135
],
[
1.90901,
7.98316,
-0.00452
],
[
1.72055,
3.02702,
5.50868
],
[
1.71806,
9.10223,
5.70014
],
[
6.95312,
6.00553,
5.49913
],
[
6.9653,
0.02971,
5.5146
],
[
6.95788,
3.03048,
5.7386
],
[
7.04108,
9.01662,
5.82671
],
[
1.77507,
6.04549,
5.66693
],
[
1.77458,
0.04847,
5.67232
],
[
-0.87219,
1.55172,
5.62547
],
[
-0.85008,
7.56601,
5.57099
],
[
4.33008,
4.60914,
5.71034
],
[
4.4041,
10.61315,
5.59
],
[
9.57005,
4.52148,
5.61595
],
[
-0.86799,
10.57809,
5.59775
],
[
4.34244,
1.5091,
5.60387
],
[
4.38898,
7.57602,
5.63822
],
[
3.50187,
3.07263,
4.49075
],
[
3.55881,
9.17198,
4.51011
],
[
8.70518,
6.04889,
4.43344
],
[
8.71775,
12.08609,
4.45902
],
[
5.2062,
3.02988,
6.82007
],
[
5.27511,
9.05067,
6.82945
],
[
-0.0023,
6.03959,
6.75076
],
[
0.0314,
0.00069,
6.77644
],
[
3.46971,
0.14394,
4.40719
],
[
3.4601,
6.10397,
4.48049
],
[
8.68598,
3.0655,
4.49126
],
[
8.6881,
9.1233,
4.48962
],
[
5.21812,
12.06068,
6.6967
],
[
5.25163,
6.10119,
6.7173
],
[
0.01032,
3.06658,
6.74896
],
[
0.00891,
9.10664,
6.66419
],
[
0.82907,
1.49258,
4.4693
],
[
0.84031,
7.54468,
4.46791
],
[
6.03872,
4.52147,
4.48555
],
[
5.97314,
10.5874,
4.52456
],
[
7.87333,
1.49467,
6.77239
],
[
7.93125,
7.53269,
6.79654
],
[
2.61201,
4.57019,
6.77498
],
[
2.82543,
10.64416,
6.59949
],
[
6.12443,
1.54034,
4.48265
],
[
6.13261,
7.57707,
4.51979
],
[
0.88165,
4.53184,
4.45348
],
[
0.92767,
10.56985,
4.49735
],
[
2.60443,
1.53661,
6.75596
],
[
2.63237,
7.60824,
6.64281
],
[
7.80468,
4.55309,
6.75231
],
[
7.84741,
10.58874,
6.77405
],
[
8.72976,
3.07279,
11.21303
],
[
0.05417,
9.10945,
0.02204
],
[
5.24968,
0.04212,
0.04929
],
[
5.0655,
6.15474,
0.01913
],
[
8.70704,
1.83925,
1.85854
],
[
8.81616,
7.85131,
1.88628
],
[
3.41857,
4.79765,
1.88315
],
[
3.52446,
10.83518,
1.86276
],
[
0.00479,
1.78882,
9.36141
],
[
0.10553,
7.70549,
9.40502
],
[
4.92459,
4.90392,
9.36553
],
[
5.2752,
10.91193,
9.41903
],
[
1.91395,
2.18024,
1.85965
],
[
2.00103,
8.18594,
1.891
],
[
7.01772,
5.25411,
1.85538
],
[
7.16266,
11.28392,
1.92084
],
[
6.75957,
2.22806,
9.36387
],
[
6.95537,
8.31986,
9.39571
],
[
1.30534,
5.1024,
9.40395
],
[
1.61443,
11.24867,
9.40302
],
[
4.99012,
2.14076,
1.86832
],
[
5.07216,
8.20792,
1.94188
],
[
-0.35289,
5.07249,
1.85226
],
[
-0.20323,
11.17454,
1.87511
],
[
3.72299,
2.04436,
9.37486
],
[
3.99033,
8.19316,
9.51968
],
[
8.71738,
5.15412,
9.36884
],
[
8.98265,
11.19896,
9.39202
],
[
1.76636,
0.0351,
0.22819
],
[
1.61949,
6.05494,
0.27734
],
[
6.93529,
3.10616,
0.19687
],
[
7.03276,
9.15409,
0.3248
],
[
6.86184,
6.11745,
11.02158
],
[
7.03146,
0.08108,
11.03375
],
[
1.78052,
3.05255,
11.01322
],
[
1.82349,
9.0573,
11.07655
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__03_34"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_6294119979781721557709950
|
6294119979781721557709950851693367660481381621397589100532821406198868423020138685253097470014616316757184407461022154809943119822491289106207893664760784
| 2025-04-16T22:04:30
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.166907
|
[
[
0.069503,
0.879816,
-0.069061
],
[
0.00812,
0.129288,
-0.026526
],
[
-0.036578,
0.021242,
0.012891
],
[
-0.002313,
-0.002139,
0.003051
],
[
0.005538,
-0.009086,
-0.008652
],
[
-0.000119,
-0.003682,
0.008633
],
[
-0.008108,
-0.013437,
0.002598
],
[
-0.006005,
-0.017469,
-0.022347
],
[
0.029501,
-0.009787,
0.019549
],
[
0.026597,
0.002137,
0.018454
],
[
-0.026679,
0.003633,
0.001727
],
[
0.012342,
-0.005888,
0.004913
],
[
0.00057,
-0.012361,
0.001422
],
[
-0.019596,
-0.008655,
-0.003386
],
[
-0.024101,
-0.005742,
-0.012091
],
[
-0.109834,
0.002546,
-0.039611
],
[
0.039277,
-0.000576,
-0.004399
],
[
0.02033,
-0.009126,
-0.009337
],
[
-0.031078,
-0.056236,
0.033838
],
[
0.004078,
-0.000065,
0.017081
],
[
0.008866,
-0.025111,
-0.002739
],
[
0.011799,
-0.009269,
-0.019712
],
[
0.009039,
-0.025993,
-0.029951
],
[
0.030407,
0.037137,
-0.045688
],
[
-0.024669,
-0.028853,
0.013868
],
[
0.055454,
-0.02448,
0.00358
],
[
-0.081608,
0.013671,
0.003145
],
[
-0.009166,
-0.01969,
-0.004928
],
[
-0.005812,
-0.012798,
0.005025
],
[
-0.020719,
-0.006589,
0.001507
],
[
-0.026372,
0.008483,
-0.01302
],
[
0.018114,
0.002183,
0.049063
],
[
0.004889,
-0.023388,
0.024997
],
[
-0.000249,
-0.000017,
-0.029126
],
[
0.009318,
0.001247,
-0.000975
],
[
0.02697,
-0.010083,
0.015861
],
[
-0.00182,
0.015156,
0.006213
],
[
-0.005187,
-0.008157,
-0.005343
],
[
-0.051739,
-0.030505,
0.005333
],
[
-0.009719,
0.007617,
0.000373
],
[
-0.021516,
-0.029734,
-0.039102
],
[
-0.006082,
-0.021675,
0.040243
],
[
-0.029288,
-0.009498,
-0.01833
],
[
-0.005802,
-0.033002,
-0.062494
],
[
0.03057,
-0.004862,
0.001752
],
[
0.029172,
-0.018477,
-0.00606
],
[
-0.023548,
0.010184,
0.000459
],
[
0.02054,
-0.015767,
0.002526
],
[
0.003327,
0.003984,
0.005107
],
[
0.06567,
-0.001256,
-0.057831
],
[
-0.006088,
-0.01597,
-0.029807
],
[
0.030898,
0.062952,
0.00531
],
[
0.003439,
0.008207,
0.017982
],
[
-0.036757,
0.029265,
-0.04024
],
[
-0.031307,
-0.146528,
-0.026698
],
[
-0.002889,
-0.00159,
0.03357
],
[
-0.059714,
-0.02512,
-0.057347
],
[
-0.004445,
-0.008708,
-0.001514
],
[
-0.07577,
0.000673,
-0.030383
],
[
-0.005241,
0.046826,
-0.16872
],
[
0.042849,
-0.013952,
-0.09596
],
[
0.024483,
-0.025632,
-0.008533
],
[
-0.089739,
-0.081167,
0.026667
],
[
-0.022155,
0.043753,
0.052962
],
[
0.045781,
-0.008111,
0.021844
],
[
0.004921,
-0.008101,
-0.001314
],
[
0.036338,
-0.074844,
0.081935
],
[
0.033941,
0.024938,
0.024026
],
[
0.003937,
-0.042216,
0.045631
],
[
0.005318,
0.019049,
0.058774
],
[
0.020716,
-0.056575,
0.081624
],
[
0.01228,
-0.019479,
-0.011219
],
[
0.01698,
-0.017401,
0.005257
],
[
-0.052099,
0.005063,
0.030906
],
[
0.006257,
0.01074,
0.025402
],
[
0.065789,
-0.003169,
0.070298
],
[
0.040268,
-0.082366,
0.091847
],
[
0.026316,
0.073689,
0.055039
],
[
0.015721,
-0.001149,
-0.001551
],
[
0.053107,
0.001503,
-0.016932
],
[
0.039324,
0.016415,
0.005906
],
[
0.051041,
0.00712,
0.009439
],
[
0.058757,
-0.079576,
-0.039405
],
[
0.02352,
0.069096,
-0.015624
],
[
0.03974,
-0.056693,
-0.035732
],
[
0.052683,
0.053649,
-0.012443
],
[
0.015677,
-0.122291,
-0.021747
],
[
-0.171362,
-0.091708,
-0.01641
],
[
-0.038534,
0.029741,
0.028502
],
[
-0.034343,
0.039048,
0.003619
],
[
-0.021395,
-0.025215,
0.031966
],
[
0.012087,
-0.004317,
0.026437
],
[
-0.032572,
-0.09251,
-0.028177
],
[
-0.047041,
0.080125,
-0.040579
],
[
-0.006622,
0.00033,
0.00063
],
[
-0.007926,
0.005566,
0.01321
],
[
0.014093,
-0.025493,
-0.01201
],
[
-0.00371,
-0.009989,
0.017793
],
[
-0.011158,
0.001225,
-0.043814
],
[
0.015296,
-0.023695,
-0.015865
],
[
0.014432,
0.002418,
0.012958
],
[
0.004122,
0.037476,
0.003498
],
[
-0.04598,
-0.010377,
0.019836
],
[
-0.034076,
-0.005489,
-0.028592
],
[
0.021192,
0.002776,
0.012765
],
[
-0.013931,
-0.016766,
-0.024188
],
[
0.019845,
-0.032958,
0.065119
],
[
-0.052147,
0.08152,
0.034272
],
[
-0.015576,
-0.007344,
0.035064
],
[
0.032551,
0.047829,
-0.009102
],
[
0.066592,
-0.189363,
0.011315
]
] |
[] | null | null | null | null | null | null | 0.885255
| 0.060494
| null |
CO_1085858923247017656666159
|
10858589232470176566661593677419888489694842991759019234507559100222882346479292658613288588481047494816597286131966533795785781681115746688446399956530187
|
4161410012997935666181844992981282319769104321650398245707478824200960175367725829011498573906597253132911979906798477790360606519954964233458368667283095
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17086,
2.86466,
7.11776
],
[
2.27622,
6.58126,
7.00987
],
[
2.25247,
9.94833,
6.9966
],
[
6.96409,
2.27429,
3.65762
],
[
6.97559,
5.25618,
3.68482
],
[
6.98847,
8.27076,
3.66278
],
[
6.98786,
11.25345,
3.68573
],
[
6.84183,
0.79177,
8.97393
],
[
6.84175,
3.75319,
8.94369
],
[
6.90971,
6.76865,
8.96418
],
[
6.87315,
9.79505,
8.94621
],
[
2.31771,
2.26942,
1.60003
],
[
2.35646,
5.27575,
1.64333
],
[
2.39148,
8.27191,
1.63851
],
[
2.35759,
11.2563,
1.64243
],
[
5.15382,
0.74851,
6.53842
],
[
5.13709,
3.76938,
6.54739
],
[
5.25636,
6.76691,
6.4841
],
[
5.18547,
9.74977,
6.54787
],
[
3.99085,
2.24891,
4.08468
],
[
3.96768,
5.23684,
4.16414
],
[
3.98437,
8.30118,
4.16986
],
[
3.98961,
11.30106,
4.16066
],
[
0.59977,
0.71198,
9.4522
],
[
0.55108,
3.80326,
9.48081
],
[
0.68903,
6.80565,
9.49426
],
[
0.5687,
9.74307,
9.45865
],
[
8.60493,
2.27055,
1.15014
],
[
8.62021,
5.27362,
1.17617
],
[
8.64998,
8.27448,
1.17956
],
[
8.60805,
11.26996,
1.14731
],
[
0.76624,
0.74696,
4.1882
],
[
0.76746,
3.74314,
4.19884
],
[
0.77004,
6.77082,
4.19446
],
[
0.76458,
9.78252,
4.21859
],
[
8.46588,
2.2472,
6.37216
],
[
8.55814,
5.24109,
6.40259
],
[
8.54722,
8.26487,
6.40254
],
[
8.55835,
11.31005,
6.40381
],
[
5.40339,
0.71683,
1.1535
],
[
5.36821,
3.79615,
1.08412
],
[
5.40847,
6.77414,
1.1412
],
[
5.3717,
9.76296,
1.0568
],
[
3.87663,
2.24246,
9.61136
],
[
3.87963,
5.25061,
9.53124
],
[
3.90382,
8.25275,
9.51033
],
[
3.83914,
11.30107,
9.50164
],
[
2.6172,
0.75923,
3.52471
],
[
2.59409,
3.7603,
3.54216
],
[
2.69786,
6.76809,
3.5279
],
[
2.6081,
9.77082,
3.59001
],
[
6.41738,
2.25608,
6.94417
],
[
6.49619,
5.17085,
7.02034
],
[
6.53289,
8.33397,
7.04125
],
[
6.459,
11.2822,
6.95452
],
[
7.31366,
0.76393,
1.81896
],
[
7.21947,
3.78178,
1.73266
],
[
7.32252,
6.77429,
1.76277
],
[
7.23737,
9.77234,
1.70425
],
[
1.9102,
2.29285,
9.27674
],
[
2.02453,
5.22995,
9.00505
],
[
2.07486,
8.22404,
8.9052
],
[
1.88741,
11.15164,
9.05716
],
[
3.55069,
0.73677,
0.28514
],
[
3.62827,
3.86041,
0.27602
],
[
3.58876,
6.76787,
0.12534
],
[
3.63977,
9.6946,
0.22365
],
[
5.68367,
2.3364,
10.43906
],
[
5.6476,
5.21628,
10.34853
],
[
5.66554,
8.31232,
10.33808
],
[
5.7053,
11.20611,
10.40205
],
[
8.25626,
0.80786,
4.98137
],
[
8.24888,
3.70197,
5.02742
],
[
8.18392,
6.74775,
5.02804
],
[
8.26008,
9.77304,
4.99794
],
[
1.10024,
2.22492,
5.29755
],
[
1.12066,
5.13022,
5.51177
],
[
1.1377,
8.3435,
5.53817
],
[
1.0985,
11.26937,
5.40361
],
[
4.50296,
0.79406,
8.3276
],
[
4.38516,
3.7676,
8.33225
],
[
4.39533,
6.73461,
8.39186
],
[
4.43664,
9.72553,
8.32599
],
[
4.82138,
2.37472,
2.28888
],
[
4.84102,
5.18704,
2.28527
],
[
4.83186,
8.36351,
2.26455
],
[
4.81966,
11.14966,
2.3075
],
[
9.03872,
0.90832,
7.58554
],
[
9.10356,
3.63667,
7.61134
],
[
9.09962,
6.72116,
7.61022
],
[
9.13732,
9.81865,
7.65306
],
[
0.23602,
2.2723,
3.03541
],
[
0.20418,
5.16897,
3.02412
],
[
0.22544,
8.38291,
3.01113
],
[
0.23738,
11.23379,
3.05563
],
[
0.75153,
0.74858,
0.79895
],
[
0.75834,
3.78651,
0.76037
],
[
0.80079,
6.78443,
0.81049
],
[
0.80985,
9.77122,
0.69709
],
[
8.37194,
2.27067,
9.87224
],
[
8.4511,
5.23676,
9.82726
],
[
8.48794,
8.3301,
9.81748
],
[
8.40004,
11.32284,
9.82038
],
[
5.4234,
0.75149,
4.58577
],
[
5.42552,
3.7775,
4.63979
],
[
5.39713,
6.77119,
4.52166
],
[
5.44102,
9.74902,
4.64601
],
[
4.03182,
2.23072,
6.08547
],
[
3.85889,
5.11641,
6.13292
],
[
3.86538,
8.35865,
6.15694
],
[
3.99391,
11.25145,
6.15683
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__01_14"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
PO_1176038353707950926158762
|
11760383537079509261587622053274355211969725369847035090916536893592453326693977069391891143525806550534099917266758065945295052226356077189882079089695890
| 2025-04-16T15:45:01
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.358959
|
[
[
0.01052,
0.026453,
-0.002372
],
[
-0.163207,
0.684428,
-0.092162
],
[
0.015527,
0.021105,
0.008409
],
[
-0.061336,
-0.014992,
0.002448
],
[
0.00279,
-0.011455,
0.010787
],
[
0.020485,
-0.010951,
0.017162
],
[
-0.006514,
-0.000768,
0.002262
],
[
-0.011969,
-0.005752,
-0.008915
],
[
0.003982,
-0.011527,
0.005667
],
[
-0.012571,
-0.021795,
-0.01933
],
[
-0.002119,
-0.002938,
0.021064
],
[
0.001981,
-0.002089,
0.03381
],
[
0.006983,
-0.010825,
-0.00854
],
[
0.000967,
0.000327,
-0.002068
],
[
0.026546,
-0.023248,
-0.018297
],
[
0.00518,
-0.010792,
-0.002472
],
[
0.01043,
-0.016244,
0.006251
],
[
-0.003061,
-0.012294,
-0.012324
],
[
0.002513,
-0.008749,
-0.024801
],
[
-0.011543,
-0.010328,
-0.00477
],
[
0.102961,
0.04845,
0.023336
],
[
0.004575,
-0.006199,
-0.006648
],
[
-0.048119,
-0.032613,
0.003755
],
[
0.040132,
0.019511,
-0.006202
],
[
0.007012,
-0.02955,
0.000177
],
[
0.007864,
-0.009779,
0.005262
],
[
-0.054317,
-0.043477,
-0.028953
],
[
0.036526,
-0.002915,
0.000392
],
[
-0.024074,
0.017331,
0.021985
],
[
0.004888,
-0.011282,
-0.010713
],
[
-0.024397,
-0.02358,
-0.008279
],
[
0.020944,
-0.016747,
-0.00188
],
[
0.009317,
-0.018774,
-0.009827
],
[
-0.004442,
-0.005752,
0.010304
],
[
0.005497,
-0.015266,
0.016027
],
[
0.001978,
-0.008876,
-0.010294
],
[
0.005657,
-0.016132,
-0.043067
],
[
0.00132,
0.010111,
-0.007197
],
[
0.004693,
-0.011051,
0.001978
],
[
0.014309,
-0.003389,
0.002378
],
[
-0.015183,
0.023106,
-0.030079
],
[
0.00949,
0.003961,
0.066708
],
[
0.006258,
-0.023428,
0.020439
],
[
0.015377,
-0.004714,
0.000706
],
[
-0.002512,
0.012764,
0.020828
],
[
0.006495,
-0.003908,
-0.000877
],
[
-0.007266,
-0.014044,
0.004099
],
[
0.006174,
0.003368,
0.004147
],
[
0.033652,
-0.009474,
0.005812
],
[
0.013524,
-0.002696,
0.009759
],
[
-0.013512,
-0.012919,
0.01902
],
[
-0.001141,
-0.017595,
-0.012624
],
[
0.00584,
-0.039603,
-0.027222
],
[
0.008513,
0.003622,
-0.000116
],
[
0.010282,
0.00292,
-0.004512
],
[
0.006554,
0.001959,
-0.002151
],
[
-0.008717,
0.011199,
0.000251
],
[
-0.00518,
-0.000423,
0.015004
],
[
0.000186,
-0.004261,
-0.000165
],
[
0.014255,
-0.039023,
0.030379
],
[
-0.007484,
-0.011708,
0.021496
],
[
0.001973,
-0.000502,
0.000671
],
[
0.005729,
-0.004565,
-0.005481
],
[
0.014264,
0.016595,
0.018275
],
[
0.014225,
-0.005852,
-0.001249
],
[
0.007382,
-0.00688,
-0.002954
],
[
-0.015879,
0.005673,
0.035802
],
[
0.009735,
-0.005307,
0.004847
],
[
-0.000379,
0.015556,
0.019974
],
[
0.001336,
-0.002601,
0.000595
],
[
0.043905,
-0.012921,
-0.011668
],
[
0.014072,
0.007957,
0.002753
],
[
-0.011523,
0.007133,
-0.015185
],
[
0.004224,
-0.030844,
-0.005063
],
[
-0.058896,
-0.0468,
0.046056
],
[
0.005314,
-0.006702,
0.00257
],
[
-0.005325,
-0.005672,
-0.011416
],
[
-0.003778,
-0.002017,
0.009212
],
[
0.002042,
-0.008102,
-0.009158
],
[
0.006898,
-0.017769,
0.000275
],
[
-0.016636,
0.01586,
0.015656
],
[
0.008814,
-0.001788,
-0.001189
],
[
-0.002543,
0.003937,
0.000961
],
[
-0.00257,
-0.001064,
-0.005949
],
[
-0.02556,
-0.003409,
0.005294
],
[
-0.000178,
-0.001556,
0.001382
],
[
0.024514,
-0.026203,
0.009363
],
[
0.005585,
-0.010387,
-0.00816
],
[
-0.012958,
-0.01709,
-0.013802
],
[
-0.001744,
0.002643,
0.004361
],
[
-0.000573,
0.013832,
0.008738
],
[
0.00912,
-0.007863,
-0.002061
],
[
0.011413,
0.063098,
0.012964
],
[
0.029466,
-0.012764,
0.00245
],
[
-0.006013,
-0.020073,
-0.011546
],
[
-0.012853,
-0.00121,
-0.001011
],
[
-0.020996,
-0.018777,
-0.001246
],
[
0.010351,
-0.013106,
0.004974
],
[
0.011279,
-0.020805,
-0.014576
],
[
0.005212,
0.001616,
-0.006893
],
[
-0.041251,
-0.032491,
0.001032
],
[
0.042329,
-0.03687,
0.030024
],
[
0.000578,
-0.027504,
-0.003226
],
[
0.003018,
-0.017666,
0.005843
],
[
-0.011902,
-0.030028,
-0.027814
],
[
0.012906,
-0.001707,
-0.012553
],
[
0.00586,
0.000506,
-0.000729
],
[
0.000848,
-0.000364,
0.004301
],
[
-0.124271,
0.018224,
-0.046365
],
[
0.059245,
0.040026,
-0.00943
],
[
0.006926,
-0.017524,
-0.003052
],
[
0.007317,
0.007537,
-0.003243
],
[
0.015217,
0.009345,
-0.007377
],
[
0.001602,
-0.010011,
0.004256
],
[
-0.02091,
-0.024953,
-0.030474
],
[
0.004871,
-0.013836,
-0.013301
],
[
-0.001596,
-0.0011,
-0.012771
],
[
0.000129,
-0.019734,
0.016982
],
[
-0.032883,
0.040189,
0.024095
]
] |
[] | null | null | null | null | null | null | 0.709628
| 0.03182
| null |
CO_6625209642852888573824930
|
6625209642852888573824930913667734811409107699917070920262285293745992198998845291925576085829465355277249661276502964654989307200787918822767879048176745
|
7151245961985612387936775030585694971780064659704524466187936215489343780100138881633838730156161311049319835683542605658423956224113749276623075563778727
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.48501,
-0.03141,
8.43502
],
[
1.97467,
8.29592,
8.64045
],
[
8.72036,
3.00458,
8.44183
],
[
8.87054,
9.1052,
8.41701
],
[
5.16894,
6.06161,
2.82873
],
[
5.17288,
0.02918,
2.78446
],
[
-0.02469,
3.00645,
2.82155
],
[
0.03133,
9.07897,
2.81248
],
[
6.92712,
3.04583,
2.75308
],
[
6.99812,
9.10771,
2.82199
],
[
1.77597,
0.02406,
2.70213
],
[
1.67597,
6.02595,
2.7424
],
[
1.84303,
3.18982,
8.47826
],
[
7.00366,
-0.00415,
8.49888
],
[
6.79031,
6.13153,
8.52183
],
[
8.71396,
0.05235,
2.54144
],
[
8.66057,
6.05872,
2.53486
],
[
3.45294,
3.04826,
2.53686
],
[
3.51432,
9.05927,
2.61585
],
[
0.10494,
-0.03649,
8.70625
],
[
-0.13328,
5.95743,
8.68415
],
[
5.2026,
3.07646,
8.71857
],
[
5.33413,
9.08631,
8.76213
],
[
-0.11106,
5.01397,
-0.00908
],
[
0.02351,
11.12441,
0.01378
],
[
5.18838,
2.03092,
-0.01644
],
[
5.38232,
8.0321,
0.09087
],
[
1.70426,
5.07379,
11.22756
],
[
1.73867,
10.91485,
11.18457
],
[
6.93107,
2.02248,
11.23009
],
[
7.05366,
8.09077,
11.28016
],
[
6.90616,
5.04869,
0.0089
],
[
6.97757,
11.09977,
0.04046
],
[
1.80582,
2.00018,
-0.04404
],
[
1.78311,
7.98416,
0.04321
],
[
1.72492,
3.0006,
5.49152
],
[
1.73242,
9.09108,
5.54545
],
[
6.98171,
5.98959,
5.50147
],
[
6.94954,
12.09717,
5.50835
],
[
6.97483,
3.02332,
5.73587
],
[
7.02543,
8.99204,
5.81853
],
[
1.80784,
6.011,
5.71989
],
[
1.7923,
0.03707,
5.69414
],
[
-0.87045,
1.53068,
5.62926
],
[
-0.81055,
7.55728,
5.5824
],
[
4.35273,
4.58764,
5.68998
],
[
4.38708,
10.60831,
5.62472
],
[
-0.85476,
4.49414,
5.6199
],
[
-0.87824,
10.55779,
5.63473
],
[
4.34107,
1.50663,
5.57626
],
[
4.41673,
7.5177,
5.68271
],
[
3.50729,
3.05572,
4.44408
],
[
3.49848,
9.1981,
4.53259
],
[
8.71916,
6.04407,
4.4503
],
[
8.71754,
12.06037,
4.46174
],
[
5.21199,
3.00125,
6.79583
],
[
5.27423,
9.02365,
6.85719
],
[
0.0289,
6.04818,
6.77474
],
[
0.0317,
12.0554,
6.78816
],
[
3.4497,
0.12811,
4.40401
],
[
3.47839,
6.10922,
4.48611
],
[
8.68746,
3.04978,
4.4975
],
[
8.70272,
9.11507,
4.5132
],
[
5.2175,
-0.03098,
6.69289
],
[
5.30892,
6.06204,
6.68514
],
[
0.00979,
3.05274,
6.75705
],
[
0.15629,
9.07672,
6.70886
],
[
0.82232,
1.46501,
4.46448
],
[
0.82061,
7.52486,
4.43609
],
[
6.05291,
4.50501,
4.47945
],
[
5.95045,
10.57017,
4.53603
],
[
7.86788,
1.46631,
6.76594
],
[
7.95311,
7.53706,
6.79657
],
[
2.61181,
4.48168,
6.66541
],
[
2.84103,
10.63736,
6.66157
],
[
6.11945,
1.51823,
4.46316
],
[
6.13033,
7.58618,
4.52417
],
[
0.88324,
4.52635,
4.45613
],
[
0.96364,
10.49621,
4.52691
],
[
2.60388,
1.53403,
6.75131
],
[
2.58411,
7.71384,
6.53666
],
[
7.82349,
4.53116,
6.76578
],
[
7.85398,
10.56696,
6.78167
],
[
10.42767,
3.0443,
-0.05295
],
[
0.04228,
9.11895,
0.09347
],
[
5.21072,
0.03994,
-0.00986
],
[
5.15609,
6.08776,
0.16694
],
[
8.71669,
1.82858,
1.86138
],
[
8.78009,
7.84964,
1.90871
],
[
3.46018,
4.81738,
1.87037
],
[
3.51094,
10.78996,
1.82877
],
[
0.07129,
1.7756,
9.33489
],
[
-0.08555,
7.72621,
9.42482
],
[
5.14531,
4.80622,
9.43437
],
[
5.21833,
10.87374,
9.41192
],
[
1.90961,
2.18038,
1.834
],
[
1.98741,
8.19108,
1.90323
],
[
7.09743,
5.20803,
1.89176
],
[
7.12923,
11.28427,
1.91364
],
[
6.75912,
2.16165,
9.36387
],
[
6.9523,
8.31991,
9.42096
],
[
1.47909,
5.31052,
9.40106
],
[
1.59451,
11.03658,
9.32815
],
[
4.9625,
2.12007,
1.84873
],
[
5.06364,
8.19656,
1.94714
],
[
-0.30289,
5.06638,
1.85881
],
[
-0.20019,
11.20541,
1.88868
],
[
3.7098,
2.08577,
9.36322
],
[
4.00543,
8.01462,
9.51619
],
[
8.77499,
5.11406,
9.37589
],
[
8.96586,
11.20363,
9.39617
],
[
1.79401,
0.02037,
0.18552
],
[
1.63437,
6.04457,
0.2778
],
[
6.93106,
3.06148,
0.23761
],
[
7.01566,
9.13699,
0.31285
],
[
6.91543,
6.12437,
11.04787
],
[
7.01042,
0.04471,
11.03872
],
[
1.76389,
3.10332,
10.97935
],
[
1.81599,
8.96323,
10.99835
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__01_26"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_1175464738489898154394168
|
11754647384898981543941683108074044144792920135518238012299932053375607652245256325733346363336374487038548236784904805506731079420101695558290555583268437
| 2025-04-16T20:22:20
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.812611
|
[
[
0.007508,
0.019494,
0.001582
],
[
-0.08384,
0.141499,
0.023303
],
[
0.002375,
0.004476,
0.000861
],
[
0.001639,
0.000644,
-0.018063
],
[
-0.015961,
0.000489,
0.00884
],
[
0.003141,
-0.003485,
-0.000084
],
[
-0.007343,
0.000023,
-0.005047
],
[
0.017579,
0.001101,
-0.001004
],
[
-0.004311,
0.008425,
0.000713
],
[
0.009632,
-0.001544,
0.004227
],
[
0.012855,
0.000697,
0.002592
],
[
-0.019323,
-0.011849,
0.00514
],
[
-0.00495,
0.015985,
0.001585
],
[
0.005535,
-0.001134,
-0.006512
],
[
-0.00769,
0.008466,
0.011297
],
[
0.008611,
0.001684,
-0.006175
],
[
-0.018279,
-0.0044,
-0.017677
],
[
-0.003883,
-0.000337,
-0.005703
],
[
0.014424,
-0.014856,
0.018128
],
[
0.009652,
-0.00554,
0.00186
],
[
-0.012643,
0.00047,
-0.017698
],
[
-0.006542,
0.001256,
-0.000582
],
[
0.002923,
-0.001394,
0.010339
],
[
-0.014374,
-0.004016,
-0.009672
],
[
0.01326,
0.00552,
0.002261
],
[
-0.000901,
0.008783,
0.002879
],
[
0.023742,
-0.027928,
0.008614
],
[
-0.027239,
0.002147,
-0.002047
],
[
0.015142,
-0.019884,
-0.011594
],
[
-0.004477,
-0.000979,
-0.006881
],
[
0.010354,
-0.00039,
-0.000029
],
[
-0.010451,
0.004777,
0.002787
],
[
-0.001651,
0.002579,
0.00031
],
[
-0.005194,
0.0005,
-0.002325
],
[
-0.000959,
-0.003321,
0.00847
],
[
-0.006424,
0.000173,
-0.004611
],
[
0.006073,
-0.003887,
0.001214
],
[
-0.00435,
0.00239,
0.002467
],
[
0.006049,
0.000125,
-0.003243
],
[
-0.001713,
-0.002326,
-0.001221
],
[
-0.002363,
0.005218,
-0.006353
],
[
-0.000635,
0.004321,
0.01422
],
[
0.008624,
-0.002469,
0.003695
],
[
0.001955,
-0.002978,
-0.001258
],
[
0.001195,
-0.002097,
-0.014659
],
[
-0.001709,
0.001069,
0.002058
],
[
0.003782,
0.004287,
0.010159
],
[
-0.011313,
-0.002102,
-0.01017
],
[
0.009673,
-0.004423,
-0.000592
],
[
0.00135,
0.008537,
-0.003762
],
[
-0.003906,
-0.000518,
0.016897
],
[
-0.006234,
-0.00532,
-0.005544
],
[
0.006073,
0.004217,
0.01825
],
[
-0.012367,
-0.001229,
-0.015217
],
[
0.004864,
0.000096,
-0.005477
],
[
-0.00304,
0.005364,
-0.003011
],
[
0.00879,
0.014967,
0.012031
],
[
-0.01397,
-0.003058,
-0.011526
],
[
0.008204,
-0.002612,
-0.001233
],
[
0.006576,
-0.005709,
0.004488
],
[
-0.007873,
0.000769,
0.014939
],
[
-0.006943,
-0.005512,
-0.009616
],
[
0.006523,
0.000266,
-0.004545
],
[
0.007445,
0.011285,
0.007378
],
[
0.003278,
0.002721,
0.006004
],
[
-0.005745,
-0.001729,
-0.006001
],
[
0.0084,
-0.005072,
0.008439
],
[
0.000794,
-0.00577,
-0.004773
],
[
0.001729,
0.0013,
0.001278
],
[
-0.006223,
0.004934,
0.001186
],
[
0.003744,
0.005158,
0.002378
],
[
0.004125,
0.000609,
-0.001542
],
[
-0.003668,
0.001351,
-0.004033
],
[
-0.010171,
-0.012091,
-0.004931
],
[
0.008359,
0.004106,
0.0185
],
[
0.001475,
0.001996,
-0.002
],
[
-0.003961,
0.008593,
0.006771
],
[
-0.011493,
-0.002598,
-0.004913
],
[
0.012297,
-0.005849,
0.008281
],
[
0.001443,
0.005334,
0.000323
],
[
-0.003542,
0.002766,
0.020581
],
[
-0.001308,
-0.004733,
-0.004027
],
[
0.006721,
0.003868,
-0.005384
],
[
0.007596,
-0.007314,
-0.014062
],
[
0.015881,
0.001125,
0.024644
],
[
0.005222,
-0.00521,
-0.002618
],
[
-0.010826,
-0.008626,
0.010161
],
[
-0.004729,
0.004318,
-0.008028
],
[
0.018262,
0.004724,
-0.005525
],
[
-0.022885,
0.001413,
-0.000689
],
[
0.009113,
-0.018155,
-0.01157
],
[
0.000519,
-0.006547,
0.002172
],
[
-0.023157,
-0.003131,
0.005934
],
[
-0.00671,
0.001033,
0.000139
],
[
0.002215,
-0.000852,
-0.001689
],
[
-0.008815,
-0.00167,
-0.003183
],
[
0.026278,
-0.022187,
0.003738
],
[
-0.02544,
0.015453,
-0.004412
],
[
0.006249,
-0.002701,
-0.000177
],
[
-0.000953,
0.000127,
-0.004413
],
[
0.025683,
0.015646,
0.006452
],
[
-0.02028,
0.011061,
0.003379
],
[
0.017137,
-0.020577,
-0.009465
],
[
-0.004915,
0.001729,
0.005345
],
[
0.017955,
-0.001648,
0.00015
],
[
-0.030516,
-0.008931,
-0.009287
],
[
0.01702,
0.011113,
0.003761
],
[
-0.007978,
0.017661,
0.001219
],
[
0.051398,
-0.081085,
0.002423
],
[
-0.011316,
0.006485,
-0.00723
],
[
0.009205,
-0.00761,
-0.000718
],
[
0.012117,
-0.005942,
-0.002835
],
[
-0.01025,
-0.009698,
0.001279
],
[
0.003036,
0.000072,
0.003409
],
[
0.008944,
-0.008285,
0.001012
],
[
-0.005951,
0.003782,
-0.001629
],
[
0.015146,
-0.001906,
-0.004571
],
[
-0.009295,
0.004351,
0.002835
],
[
0.016092,
-0.029714,
-0.032539
]
] |
[] | null | null | null | null | null | null | 0.166115
| 0.015777
| null |
CO_8003068896247186492352785
|
8003068896247186492352785321150934989477050343625216649770971468798302825922289615716543366861524883114235048849837977608650533338643760282115552012195353
|
1469785434013896479501543357649218246935311021134401048925479157584973712778152664758135287179993260441029091185705110136425135640656762229788894308433844
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.49662,
-0.05253,
8.42103
],
[
2.25241,
7.33332,
8.69238
],
[
8.71557,
3.01605,
8.42791
],
[
8.91575,
9.09394,
8.43296
],
[
5.17801,
6.06528,
2.80976
],
[
5.18157,
0.03924,
2.80124
],
[
-0.01245,
3.01828,
2.82227
],
[
0.01304,
9.06429,
2.83819
],
[
6.9407,
3.05163,
2.75975
],
[
6.98335,
9.10862,
2.81716
],
[
1.75421,
0.00763,
2.71756
],
[
1.70321,
6.05354,
2.71328
],
[
1.83745,
3.12968,
8.47765
],
[
7.00987,
0.01382,
8.4971
],
[
6.79446,
6.12965,
8.50899
],
[
8.71368,
0.04652,
2.54744
],
[
8.66436,
6.06719,
2.52693
],
[
3.46924,
3.03584,
2.55965
],
[
3.47578,
9.08654,
2.60952
],
[
0.07973,
0.00279,
8.71155
],
[
-0.19919,
5.94408,
8.67711
],
[
5.2084,
3.07692,
8.73108
],
[
5.34945,
9.13226,
8.713
],
[
-0.09553,
5.01366,
0.0154
],
[
-0.00641,
11.13349,
0.00715
],
[
5.20906,
2.03715,
-0.0036
],
[
5.33081,
8.13374,
0.10393
],
[
1.6682,
5.02521,
11.23918
],
[
1.79267,
10.9889,
11.1997
],
[
6.94442,
2.03566,
11.24414
],
[
7.01689,
8.10635,
11.26509
],
[
6.89333,
5.06582,
-0.00269
],
[
6.99295,
11.09962,
0.04609
],
[
1.79309,
1.99562,
-0.01425
],
[
1.78464,
8.05586,
-0.00512
],
[
1.72803,
3.00666,
5.5017
],
[
1.71794,
9.11262,
5.59749
],
[
6.97267,
5.9962,
5.49574
],
[
6.94157,
12.10007,
5.51529
],
[
6.97224,
3.03239,
5.73689
],
[
7.02499,
8.99816,
5.81231
],
[
1.78791,
6.00234,
5.65074
],
[
1.7732,
0.0468,
5.70424
],
[
-0.87381,
1.5439,
5.62744
],
[
-0.82041,
7.55524,
5.57238
],
[
4.34708,
4.59246,
5.6955
],
[
4.3733,
10.61455,
5.609
],
[
-0.85691,
4.50276,
5.62097
],
[
-0.90203,
10.56974,
5.62563
],
[
4.3447,
1.50632,
5.59563
],
[
4.40958,
7.53109,
5.63407
],
[
3.51299,
3.05484,
4.46567
],
[
3.46336,
9.18377,
4.52821
],
[
8.71122,
6.04252,
4.44657
],
[
8.71343,
12.06965,
4.46778
],
[
5.21408,
3.0129,
6.80736
],
[
5.25219,
9.03513,
6.81505
],
[
0.03396,
6.05023,
6.77692
],
[
0.01766,
12.06742,
6.79021
],
[
3.45481,
0.12639,
4.41806
],
[
3.47861,
6.10625,
4.46024
],
[
8.69328,
3.05884,
4.49753
],
[
8.67771,
9.11911,
4.49885
],
[
5.21893,
12.05629,
6.70366
],
[
5.28601,
6.08226,
6.68205
],
[
0.0138,
3.05781,
6.75808
],
[
0.09537,
9.08916,
6.64046
],
[
0.82351,
1.47033,
4.47062
],
[
0.80321,
7.50131,
4.42433
],
[
6.05241,
4.50843,
4.47879
],
[
5.94618,
10.57414,
4.53187
],
[
7.86848,
1.47873,
6.76691
],
[
7.94047,
7.53681,
6.79102
],
[
2.61011,
4.51735,
6.68738
],
[
2.83312,
10.66121,
6.63576
],
[
6.12191,
1.52689,
4.47277
],
[
6.1238,
7.58036,
4.50273
],
[
0.89407,
4.5276,
4.44825
],
[
0.95221,
10.49768,
4.53139
],
[
2.60283,
1.54109,
6.76273
],
[
2.5747,
7.70393,
6.52519
],
[
7.81953,
4.54537,
6.76855
],
[
7.84346,
10.56553,
6.789
],
[
10.42739,
3.07335,
0.00424
],
[
0.05207,
9.08604,
0.01546
],
[
5.21902,
0.03039,
0.02498
],
[
5.13262,
6.12738,
0.10538
],
[
8.72525,
1.82552,
1.87211
],
[
8.76663,
7.85725,
1.8962
],
[
3.47886,
4.79744,
1.87047
],
[
3.51745,
10.82372,
1.8508
],
[
0.02783,
1.80649,
9.36184
],
[
0.00923,
7.68628,
9.36013
],
[
5.1267,
4.8248,
9.4205
],
[
5.24085,
10.89361,
9.41415
],
[
1.92367,
2.16625,
1.85557
],
[
1.98061,
8.24063,
1.89641
],
[
7.10159,
5.21262,
1.87879
],
[
7.13016,
11.28531,
1.92103
],
[
6.77748,
2.17831,
9.37716
],
[
6.93326,
8.31534,
9.39973
],
[
1.43574,
5.23973,
9.37403
],
[
1.59972,
11.22842,
9.38823
],
[
4.98394,
2.12623,
1.85852
],
[
5.02944,
8.2149,
1.95755
],
[
-0.27245,
5.09376,
1.87655
],
[
-0.22359,
11.16692,
1.88633
],
[
3.72833,
2.06532,
9.37654
],
[
4.04291,
8.1284,
9.54414
],
[
8.75359,
5.10278,
9.39283
],
[
8.95671,
11.20921,
9.39201
],
[
1.7481,
0.01232,
0.21827
],
[
1.67447,
6.04713,
0.26454
],
[
6.93864,
3.06585,
0.22918
],
[
7.02758,
9.14153,
0.33062
],
[
6.94339,
6.12544,
11.05478
],
[
7.00884,
0.04886,
11.05005
],
[
1.77757,
3.09271,
10.99239
],
[
1.85808,
8.9988,
11.01476
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__02_16"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_6287271372280302710168039
|
6287271372280302710168039930853704877341784748253067327072199398415071049613495048544320296852353282149784646150340489448567664769439235556135846723063962
| 2025-04-16T20:45:40
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -280.950794
|
[
[
0,
0.018534,
0.023832
],
[
0,
-0.004027,
0.027981
],
[
0,
-0.029401,
0.033013
],
[
0,
-0.019913,
0.05391
],
[
0,
-0.033942,
-0.032653
],
[
0,
0.035133,
0.030934
],
[
0,
-0.040084,
-0.087282
],
[
0,
-0.051203,
-0.053523
],
[
0,
-0.057943,
-0.004801
],
[
0,
0.042358,
0.051256
],
[
0,
0.120185,
-0.127478
],
[
0,
0.105936,
-0.0716
],
[
0,
0.034233,
-0.052659
],
[
0,
-0.036634,
0.041916
],
[
0,
-0.031159,
-0.122954
],
[
0,
0.032771,
-0.015132
],
[
0,
-0.115551,
0.043262
],
[
0,
0.046935,
0.126753
],
[
0,
0.063713,
-0.10288
],
[
0,
-0.006965,
0.001765
],
[
0,
-0.052728,
-0.054547
],
[
0,
-0.038885,
-0.015477
],
[
0,
-0.126952,
-0.008411
],
[
0,
0.018761,
-0.089284
],
[
0,
-0.004347,
-0.041964
],
[
0,
-0.003776,
-0.101352
],
[
0,
-0.010272,
-0.021836
],
[
0,
-0.060561,
-0.048842
],
[
0,
-0.012105,
0.008337
],
[
0,
-0.066532,
-0.011285
],
[
0,
0.011846,
0.029708
],
[
0,
-0.042637,
0.06362
],
[
0,
-0.00478,
-0.031407
],
[
0,
0.066682,
0.017987
],
[
0,
0.065702,
0.06995
],
[
0,
0.056919,
0.024569
],
[
0,
0.023776,
0.039131
],
[
0,
0.026861,
0.194482
],
[
0,
-0.008103,
0.053119
],
[
0,
-0.021804,
0.133647
],
[
0,
0.000371,
0.007893
],
[
0,
-0.000663,
-0.002668
],
[
0,
0.060564,
0.016121
],
[
0,
0.049689,
0.004851
]
] |
[] | null | null | null | null | null | null | 0.196328
| 0.070586
| null |
CO_1332066329244466097360310
|
1332066329244466097360310773371095191538073642370112426356392914117119444610793175926142467550291984502004031337477679635057837849437284581278294810367508
|
11208914059595888594875521888988419743263497534300580788191944842529699758903127784993645542425725850736309995390231358581451989104062465606759561697832342
|
[
[
3.120615405,
0,
0
],
[
0,
10.379922732,
0.096466271
],
[
0,
0.141391747,
16.42542913
]
] |
[
[
0,
6.95966,
4.28494
],
[
1.56031,
0.55457,
4.13098
],
[
0,
3.51516,
12.29922
],
[
1.56031,
8.87233,
12.34102
],
[
0,
1.53039,
7.47801
],
[
1.56031,
6.72015,
7.73868
],
[
0,
1.78592,
0.91799
],
[
1.56031,
6.7069,
0.66228
],
[
0,
9.03894,
9.10589
],
[
1.56031,
3.85947,
9.1035
],
[
0,
8.89188,
15.41654
],
[
1.56031,
4.00967,
15.70385
],
[
0,
4.44178,
6.45644
],
[
1.56031,
9.38812,
6.48013
],
[
0,
4.67201,
1.98796
],
[
1.56031,
9.17189,
2.10356
],
[
0,
6.1961,
10.57133
],
[
1.56031,
1.03846,
10.3442
],
[
0,
6.25091,
14.109
],
[
0,
3.2299,
4.13673
],
[
1.56031,
8.62095,
4.06341
],
[
0,
7.03061,
12.40105
],
[
1.56031,
2.01235,
11.86191
],
[
0,
8.16398,
7.21972
],
[
1.56031,
3.18437,
7.09404
],
[
0,
8.06514,
1.10123
],
[
1.56031,
3.07801,
1.34106
],
[
0,
2.42036,
9.36431
],
[
1.56031,
7.73343,
9.61746
],
[
0,
2.87695,
15.5151
],
[
1.56031,
7.50071,
15.05312
],
[
0,
0.39067,
5.82875
],
[
1.56031,
5.71115,
5.88994
],
[
0,
0.65146,
2.46606
],
[
1.56031,
5.69958,
2.6737
],
[
0,
10.083,
10.77772
],
[
1.56031,
4.71464,
10.81258
],
[
0,
9.53522,
13.75618
],
[
1.56031,
4.91484,
13.90284
],
[
0,
5.41317,
16.3275
],
[
1.56031,
10.26988,
0.28018
],
[
0,
5.20999,
8.51854
],
[
1.56031,
10.36624,
8.48996
],
[
0,
0.3784,
16.0921
]
] |
[
true,
true,
true
] |
Ca4Fe16O24
|
CaFe4O6
|
A6B4C
|
[
"Ca",
"Fe",
"O"
] |
[
0.09090909090909091,
0.36363636363636365,
0.5454545454545454
] |
[
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe4O6__x1_6"
] | null |
data/MD/5874/MD_8690695818676361293465874.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "4*1 16*3 24*1", "PREC": "medium", "IBRION": "2", "NSW": "41", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "LORBIT": "11", "NEDOS": "602", "LMAXMIX": "4", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "LDAUU": "0 6 0", "LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 8 2 2 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "8690695818676361293465874206769981805100613779440586707147557986419959801823310368558065437729847107440350110676811421204907377400679582765215471232311543", "id": "MD_8690695818676361293465874"}
|
PO_1179678948455270534056956
|
11796789484552705340569566042849590397494580950830366772207925780413482188932684738094197408344904629747475780061613977217772316038203301938758307804894279
| 2025-04-16T16:21:06
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.160323
|
[
[
-0.006553,
0.105876,
-0.007786
],
[
0.592651,
-0.651618,
-0.08647
],
[
0.003789,
0.031377,
0.004216
],
[
0.021554,
0.013862,
0.005973
],
[
-0.035338,
0.031515,
0.018275
],
[
0.001383,
0.015312,
-0.012323
],
[
-0.003702,
0.005873,
-0.000379
],
[
0.0387,
0.008813,
0.021514
],
[
-0.006477,
0.029972,
0.003367
],
[
0.015917,
0.008529,
-0.003879
],
[
-0.004461,
0.006751,
-0.001816
],
[
-0.034454,
-0.010042,
0.02664
],
[
-0.034021,
-0.072677,
-0.004114
],
[
0.007928,
0.014427,
0.001245
],
[
0.035631,
-0.005358,
0.010788
],
[
0.005338,
0.009928,
-0.006284
],
[
-0.036111,
0.014943,
-0.019116
],
[
0.005232,
0.019334,
0.00557
],
[
0.022493,
-0.003017,
-0.004702
],
[
0.003415,
0.027395,
-0.012544
],
[
0.083204,
0.054238,
-0.011789
],
[
-0.015298,
-0.006209,
0.002522
],
[
-0.034089,
-0.012054,
0.030869
],
[
-0.008966,
0.027857,
-0.008395
],
[
0.014396,
-0.010785,
0.002363
],
[
-0.00916,
-0.019043,
0.012685
],
[
-0.05118,
-0.017036,
-0.039504
],
[
-0.035828,
-0.033291,
0.002339
],
[
-0.028223,
0.003473,
0.005396
],
[
-0.010981,
0.009765,
-0.007151
],
[
0.031971,
0.012252,
-0.010977
],
[
-0.038458,
0.009439,
0.010364
],
[
0.008438,
-0.014052,
-0.000508
],
[
-0.014758,
0.001502,
0.015358
],
[
0.04905,
-0.047074,
0.008911
],
[
-0.012303,
0.026914,
0.0074
],
[
0.00186,
-0.025405,
0.106246
],
[
-0.021558,
0.009009,
0.005949
],
[
0.007929,
0.009571,
-0.00188
],
[
-0.018858,
-0.003226,
0.004727
],
[
0.009175,
0.001294,
0.018994
],
[
-0.006278,
0.04288,
0.043219
],
[
-0.007881,
-0.000679,
-0.034084
],
[
0.006251,
0.004629,
0.003863
],
[
-0.013999,
0.001889,
-0.001537
],
[
-0.00923,
0.0121,
-0.027531
],
[
0.011954,
0.004559,
-0.013705
],
[
-0.012665,
0.003267,
-0.013616
],
[
0.042789,
0.004169,
-0.020128
],
[
-0.013359,
0.006077,
0.006296
],
[
-0.019774,
0.038109,
0.023605
],
[
-0.014728,
0.02665,
0.010725
],
[
0.039375,
-0.010171,
0.004097
],
[
-0.014425,
0.005368,
-0.020025
],
[
-0.012928,
0.010055,
-0.012475
],
[
-0.012799,
0.011222,
0.009207
],
[
0.009489,
0.005392,
0.02562
],
[
-0.034361,
-0.017537,
-0.022802
],
[
-0.00102,
0.00864,
-0.001007
],
[
-0.007367,
0.019207,
-0.015352
],
[
-0.010505,
0.016659,
0.01758
],
[
-0.010517,
0.008628,
-0.002821
],
[
0.013686,
-0.012969,
0.002502
],
[
-0.011772,
0.000577,
-0.009148
],
[
-0.016627,
-0.003808,
0.038687
],
[
-0.003968,
0.002547,
0.003356
],
[
-0.044883,
0.000598,
0.03344
],
[
-0.004278,
0.028503,
-0.000274
],
[
0.034228,
0.027497,
0.047658
],
[
-0.017425,
0.018048,
-0.007654
],
[
-0.00724,
0.018372,
-0.012367
],
[
-0.00777,
0.007781,
0.006814
],
[
-0.004419,
-0.007068,
0.013332
],
[
0.007469,
0.009435,
0.046342
],
[
-0.003577,
-0.00873,
-0.019987
],
[
-0.013267,
0.018791,
0.009752
],
[
0.011583,
0.016007,
0.015283
],
[
-0.006247,
0.015565,
0.008085
],
[
-0.026885,
0.060146,
-0.016159
],
[
-0.005583,
-0.008127,
-0.005325
],
[
0.037708,
-0.098365,
0.137637
],
[
-0.014187,
0.000779,
-0.004702
],
[
-0.00138,
0.015173,
-0.014127
],
[
0.007118,
0.004983,
-0.021467
],
[
0.002555,
0.024305,
0.007844
],
[
0.00575,
0.004723,
0.016054
],
[
-0.027895,
-0.006343,
-0.05533
],
[
-0.014736,
0.01671,
-0.008514
],
[
0.028575,
0.013245,
-0.012184
],
[
-0.026596,
0.009262,
-0.0006
],
[
-0.005144,
-0.000353,
0.003495
],
[
-0.028186,
-0.014144,
0.003965
],
[
-0.008587,
0.027263,
0.041943
],
[
-0.093917,
0.027477,
-0.03396
],
[
-0.010846,
-0.004562,
-0.006724
],
[
0.000783,
0.014581,
0.002315
],
[
0.009687,
-0.034708,
0.002441
],
[
-0.050848,
0.030983,
-0.02085
],
[
0.007414,
0.004549,
-0.00733
],
[
-0.004919,
0.018807,
-0.007223
],
[
-0.001828,
0.006592,
-0.00777
],
[
0.001257,
-0.075221,
-0.007879
],
[
-0.003537,
0.010407,
0.006092
],
[
0.00561,
0.017933,
0.001438
],
[
0.014305,
0.001197,
-0.041074
],
[
-0.047451,
0.001992,
-0.02094
],
[
-0.000677,
-0.000901,
-0.007368
],
[
-0.007633,
-0.01941,
-0.006248
],
[
-0.064448,
-0.055273,
-0.048608
],
[
0.048465,
0.050952,
-0.017793
],
[
0.008199,
0.006791,
0.006291
],
[
0.008926,
0.014572,
0.01285
],
[
-0.012578,
-0.000464,
-0.00125
],
[
-0.001175,
0.01694,
-0.024692
],
[
-0.003723,
0.001013,
-0.04185
],
[
-0.038837,
-0.008112,
-0.031153
],
[
0.009046,
0.016971,
-0.011718
],
[
0.000451,
-0.030033,
0.000119
],
[
-0.027038,
0.027078,
0.013306
]
] |
[] | null | null | null | null | null | null | 0.885053
| 0.041197
| null |
CO_1526979242585415357553439
|
1526979242585415357553439185286319038595544528669816900075824574414690692136011107817606279408088406893403100958883904919149982590107256808060385480102690
|
7199158523592861524292810851086881233398432326697848112783758292556037134522778116271265930965275552828419284554038541991006026189376239872888355835499663
|
[
[
10.444708012,
0.013461507,
0.009589887
],
[
-0.005987457,
12.077517496,
0.005252682
],
[
-1.706719866,
-0.000352192,
11.239367584
]
] |
[
[
3.4882,
-0.10419,
8.42091
],
[
2.86264,
6.65934,
8.54179
],
[
8.7291,
3.03384,
8.43574
],
[
8.92144,
9.08883,
8.4625
],
[
5.18948,
6.05395,
2.81699
],
[
5.18492,
0.03944,
2.80444
],
[
-0.01341,
3.02577,
2.82077
],
[
-0.00203,
9.07342,
2.83921
],
[
6.9467,
3.04752,
2.75879
],
[
6.97005,
9.09434,
2.8051
],
[
1.7353,
0.01548,
2.73105
],
[
1.70881,
6.05985,
2.71231
],
[
1.82127,
3.07966,
8.4867
],
[
7.01131,
0.03194,
8.50376
],
[
6.82976,
6.11348,
8.50042
],
[
8.71731,
0.04485,
2.5473
],
[
8.67003,
6.05863,
2.54218
],
[
3.47657,
3.02736,
2.57044
],
[
3.46935,
9.09701,
2.56668
],
[
0.06721,
-0.00537,
8.70287
],
[
-0.14876,
6.01857,
8.68963
],
[
5.19736,
3.09384,
8.73539
],
[
5.33293,
9.14377,
8.70714
],
[
-0.08396,
5.03931,
0.00504
],
[
0.00285,
11.1025,
0.00565
],
[
5.2107,
2.01982,
-0.00574
],
[
5.275,
8.18484,
0.08156
],
[
1.68182,
5.01823,
11.25556
],
[
1.73644,
11.01018,
11.22062
],
[
6.94301,
2.03876,
11.2392
],
[
7.01758,
8.08115,
11.25817
],
[
6.89069,
5.07263,
-0.01116
],
[
7.0021,
11.10187,
0.04984
],
[
1.78824,
2.0017,
-0.01017
],
[
1.8334,
8.02993,
-0.00525
],
[
1.72889,
3.0122,
5.51251
],
[
1.69393,
9.10256,
5.64566
],
[
6.95866,
5.99949,
5.50637
],
[
6.94831,
0.02381,
5.51863
],
[
6.96938,
3.03206,
5.74035
],
[
7.02435,
9.01761,
5.81384
],
[
1.76652,
6.01847,
5.63742
],
[
1.76237,
0.04678,
5.68885
],
[
-0.87549,
1.55112,
5.62664
],
[
-0.8513,
7.56335,
5.59249
],
[
4.33868,
4.60379,
5.70243
],
[
4.37877,
10.60035,
5.58935
],
[
9.58459,
4.52263,
5.63822
],
[
-0.89676,
10.57536,
5.60797
],
[
4.34094,
1.50117,
5.60544
],
[
4.39198,
7.55882,
5.58829
],
[
3.50672,
3.05937,
4.48416
],
[
3.53287,
9.18041,
4.47521
],
[
8.71675,
6.04343,
4.46137
],
[
8.70831,
12.07889,
4.46861
],
[
5.21087,
3.01862,
6.8122
],
[
5.24892,
9.03703,
6.80748
],
[
0.02353,
6.05218,
6.77919
],
[
0.01729,
-0.00194,
6.78002
],
[
3.45507,
0.13401,
4.41998
],
[
3.48,
6.08906,
4.44987
],
[
8.69488,
3.06472,
4.49911
],
[
8.65421,
9.12324,
4.49277
],
[
5.20426,
12.05093,
6.70091
],
[
5.24999,
6.10311,
6.71245
],
[
0.01748,
3.06534,
6.75725
],
[
0.00006,
9.10952,
6.65772
],
[
0.82309,
1.48609,
4.47185
],
[
0.8136,
7.53591,
4.4506
],
[
6.05771,
4.50628,
4.48882
],
[
5.95729,
10.57499,
4.53142
],
[
7.86952,
1.4895,
6.7723
],
[
7.91976,
7.53564,
6.79551
],
[
2.62208,
4.57499,
6.75948
],
[
2.80662,
10.63635,
6.59885
],
[
6.12299,
1.52634,
4.48065
],
[
6.12276,
7.55999,
4.5042
],
[
0.89428,
4.53065,
4.45709
],
[
0.90388,
10.55645,
4.49662
],
[
2.59816,
1.53788,
6.76489
],
[
2.63031,
7.63328,
6.55421
],
[
7.81351,
4.55154,
6.77182
],
[
7.82867,
10.58141,
6.78244
],
[
8.72908,
3.07175,
11.2412
],
[
0.0217,
9.10752,
-0.00023
],
[
5.23145,
0.04236,
0.03395
],
[
5.13552,
6.14232,
0.03635
],
[
8.72699,
1.82331,
1.87017
],
[
8.75951,
7.84093,
1.89061
],
[
3.49281,
4.79867,
1.87522
],
[
3.49973,
10.86381,
1.86631
],
[
0.02028,
1.79872,
9.36526
],
[
0.07312,
7.74352,
9.40255
],
[
5.05132,
4.87544,
9.38407
],
[
5.26051,
10.90243,
9.4179
],
[
1.92422,
2.18405,
1.86285
],
[
1.92763,
8.22554,
1.8864
],
[
7.10735,
5.21148,
1.86983
],
[
7.13625,
11.27812,
1.92303
],
[
6.77748,
2.2118,
9.37399
],
[
6.89529,
8.29345,
9.39472
],
[
1.40902,
5.16761,
9.40415
],
[
1.58568,
11.25353,
9.40881
],
[
4.99316,
2.1261,
1.86468
],
[
5.0229,
8.18941,
1.9462
],
[
-0.26633,
5.10353,
1.87137
],
[
-0.2301,
11.16459,
1.87419
],
[
3.73445,
2.0502,
9.3731
],
[
3.90066,
8.2894,
9.52063
],
[
8.79179,
5.12962,
9.38717
],
[
8.95332,
11.20849,
9.39008
],
[
1.73595,
0.04346,
0.22969
],
[
1.67892,
6.06824,
0.27052
],
[
6.94389,
3.0843,
0.21583
],
[
7.0055,
9.14775,
0.33386
],
[
6.92761,
6.11107,
11.02951
],
[
7.00502,
0.0701,
11.041
],
[
1.7843,
3.06778,
11.00622
],
[
1.78979,
9.07596,
11.1121
]
] |
[
true,
true,
true
] |
Ca15Fe36O68
|
Ca15Fe36O68
|
A68B36C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.12605042016806722,
0.3025210084033613,
0.5714285714285714
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__Ca4Fe9O17__NEB__03_12"
] | null |
data/MD/2007/MD_6645122189178437171882007.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 36*3 68*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6645122189178437171882007010648815983366136277361628165353300242620893767168486117395333175441723369520696751803704296340387779388922034283355333124232599", "id": "MD_6645122189178437171882007"}
|
PO_1182591610784494914466129
|
11825916107844949144661296234434904614177637454445834696902848283534302034496634734225256429945917507500229022660348514763262226220301776758003070344817870
| 2025-04-16T17:16:57
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.176528
|
[
[
0.043506,
-0.92588,
-0.03907
],
[
-0.051783,
-0.015303,
0.022242
],
[
0.018192,
-0.117927,
-0.014326
],
[
-0.001046,
0.01025,
0.002865
],
[
0.006354,
0.010614,
0.017747
],
[
-0.016139,
0.008591,
0.006695
],
[
-0.00171,
0.021815,
0.003416
],
[
0.038412,
0.007935,
0.018315
],
[
-0.00876,
0.008903,
-0.027224
],
[
-0.021619,
-0.011156,
-0.013604
],
[
0.032375,
-0.001928,
0.008788
],
[
0.005953,
0.006941,
-0.002995
],
[
-0.02983,
0.011042,
-0.00045
],
[
-0.001891,
0.009536,
-0.011251
],
[
-0.000947,
0.006637,
0.00281
],
[
0.017429,
0.00946,
-0.004548
],
[
-0.148618,
-0.021467,
-0.047025
],
[
-0.03003,
0.058344,
0.04205
],
[
0.025628,
0.033176,
-0.005016
],
[
-0.007962,
0.005671,
-0.003342
],
[
0.006162,
-0.003175,
-0.02979
],
[
-0.00149,
-0.008472,
-0.006673
],
[
0.002327,
0.037149,
-0.006002
],
[
-0.012901,
0.022616,
0.023862
],
[
0.04395,
-0.033876,
-0.03114
],
[
-0.098762,
-0.021315,
-0.021108
],
[
0.060708,
0.023276,
0.005217
],
[
-0.012631,
0.022133,
0.005935
],
[
-0.031973,
-0.002159,
-0.027952
],
[
-0.02253,
-0.001524,
-0.016754
],
[
-0.012568,
0.006717,
0.01048
],
[
0.010804,
0.048432,
0.024632
],
[
0.026104,
-0.011668,
0.028896
],
[
0.00312,
-0.01306,
0.000826
],
[
0.000868,
0.009288,
-0.033239
],
[
0.06985,
0.016727,
0.003024
],
[
-0.048466,
0.004648,
0.004016
],
[
0.000488,
0.011545,
-0.00349
],
[
0.003052,
-0.003875,
0.002588
],
[
-0.024026,
0.005853,
-0.038627
],
[
-0.008617,
0.002096,
0.024218
],
[
-0.031374,
0.006155,
-0.034803
],
[
-0.002924,
0.01506,
0.030551
],
[
-0.001368,
0.02807,
-0.042942
],
[
-0.033337,
-0.022378,
0.003334
],
[
0.01966,
0.028889,
-0.019089
],
[
0.032251,
0.006281,
0.000781
],
[
0.011924,
-0.00279,
-0.027526
],
[
0.034567,
0.022163,
-0.02365
],
[
-0.005988,
0.017482,
-0.008035
],
[
0.06435,
0.003864,
-0.047259
],
[
0.033223,
-0.100482,
0.027173
],
[
-0.010743,
0.166186,
-0.014038
],
[
-0.051475,
-0.01647,
-0.034984
],
[
-0.009855,
-0.012301,
0.019544
],
[
-0.072066,
0.01361,
-0.06327
],
[
-0.013934,
0.005998,
0.028217
],
[
-0.088107,
0.009653,
-0.042614
],
[
-0.006808,
0.007867,
0.001582
],
[
0.01096,
-0.051644,
-0.126448
],
[
-0.085441,
0.067519,
0.03248
],
[
0.025757,
0.041186,
-0.012342
],
[
0.044677,
0.042327,
-0.104122
],
[
0.0548,
0.00197,
0.03638
],
[
-0.020848,
-0.044717,
0.058523
],
[
0.043903,
0.075957,
0.074493
],
[
0.01133,
0.014729,
-0.011062
],
[
0.015351,
-0.037465,
0.032
],
[
0.025106,
0.053555,
0.089278
],
[
-0.002963,
-0.022251,
0.039479
],
[
0.007273,
0.043077,
0.045642
],
[
0.031525,
0.023714,
0.001396
],
[
0.033746,
-0.005848,
0.00217
],
[
0.017449,
-0.009839,
0.041115
],
[
-0.052536,
0.001503,
0.041217
],
[
0.127459,
0.007901,
0.059217
],
[
0.025294,
0.001955,
-0.013825
],
[
0.027301,
-0.065041,
0.066492
],
[
0.047313,
0.098882,
0.10275
],
[
0.033229,
0.00996,
0.007344
],
[
0.043252,
-0.009191,
-0.01784
],
[
0.04277,
0.069547,
-0.048895
],
[
0.031403,
0.005999,
-0.002955
],
[
0.024359,
-0.083286,
-0.021321
],
[
0.015367,
0.127356,
-0.017142
],
[
0.038737,
-0.062839,
-0.0287
],
[
0.042369,
0.052393,
-0.041195
],
[
-0.007685,
-0.030296,
0.020677
],
[
-0.116771,
0.096558,
-0.036029
],
[
-0.020011,
0.007537,
0.013644
],
[
-0.036045,
-0.036946,
-0.008155
],
[
0.006319,
0.002505,
0.029969
],
[
-0.006594,
0.012763,
0.0019
],
[
-0.037587,
-0.078449,
-0.045407
],
[
-0.044989,
0.101699,
-0.025195
],
[
0.007266,
0.021203,
0.008103
],
[
-0.012316,
-0.00176,
0.024607
],
[
-0.010014,
0.003353,
-0.055192
],
[
-0.005783,
0.006862,
0.018199
],
[
0.021502,
0.025732,
-0.02328
],
[
-0.055952,
0.002769,
0.010986
],
[
-0.013762,
-0.040369,
-0.012034
],
[
0.025423,
-0.003716,
0.005856
],
[
0.005986,
0.025047,
0.018512
],
[
-0.055284,
-0.014521,
-0.017125
],
[
0.019603,
0.02496,
0.073283
],
[
-0.027011,
0.029878,
-0.025894
],
[
-0.085891,
-0.076376,
0.032221
],
[
0.071802,
0.192068,
0.023626
],
[
0.058415,
-0.056441,
0.016211
],
[
-0.028545,
0.035062,
0.038416
]
] |
[] | null | null | null | null | null | null | 0.927725
| 0.064858
| null |
CO_6626168877568282660332124
|
6626168877568282660332124661924726509743058081055512200208624386404522375164403252795029646408222283776678333715555206779700665505005045970016953366205938
|
9161123579094702031045182882507312247017534964201232043381020663335526084094477237947305213795869424943631154273045155516615799636723770973082574732339637
|
[
[
9.268538972,
0,
-0.01564434
],
[
0,
11.998438344,
0
],
[
-0.018040265,
0,
10.648291772
]
] |
[
[
2.17292,
1.67662,
7.10019
],
[
2.2543,
6.58326,
6.99671
],
[
2.27753,
9.94699,
7.00875
],
[
6.96548,
2.26241,
3.65763
],
[
6.98155,
5.28391,
3.67874
],
[
6.99612,
8.26474,
3.6631
],
[
6.97944,
11.27743,
3.67956
],
[
6.83842,
0.7852,
8.94428
],
[
6.83855,
3.74974,
8.96994
],
[
6.87564,
6.74273,
8.95175
],
[
6.91063,
9.768,
8.96962
],
[
2.31899,
2.2682,
1.60897
],
[
2.36005,
5.27671,
1.63993
],
[
2.39002,
8.26442,
1.64217
],
[
2.36089,
11.26346,
1.64049
],
[
5.14274,
0.7621,
6.54489
],
[
5.15798,
3.79367,
6.53583
],
[
5.18497,
6.78713,
6.54706
],
[
5.25896,
9.75843,
6.48505
],
[
3.99626,
2.30104,
4.08808
],
[
3.98741,
5.24965,
4.15749
],
[
3.99294,
8.24327,
4.16512
],
[
3.97275,
11.30066,
4.16506
],
[
0.54393,
0.74195,
9.47203
],
[
0.58993,
3.82358,
9.44845
],
[
0.57416,
6.79896,
9.46314
],
[
0.6916,
9.73802,
9.49614
],
[
8.60565,
2.27615,
1.14898
],
[
8.6121,
5.27105,
1.15045
],
[
8.65405,
8.27101,
1.18347
],
[
8.62373,
11.273,
1.17478
],
[
0.76267,
0.79478,
4.20047
],
[
0.7568,
3.79659,
4.19158
],
[
0.76586,
6.75831,
4.21905
],
[
0.77538,
9.77203,
4.19695
],
[
8.45051,
2.2926,
6.37524
],
[
8.5524,
5.23487,
6.40279
],
[
8.5484,
8.27016,
6.40453
],
[
8.55452,
11.29003,
6.4036
],
[
5.36776,
0.74788,
1.08187
],
[
5.40337,
3.81325,
1.14353
],
[
5.37455,
6.77411,
1.06029
],
[
5.40967,
9.76839,
1.1452
],
[
3.86946,
2.29647,
9.60126
],
[
3.83795,
5.23999,
9.50076
],
[
3.90577,
8.27963,
9.51649
],
[
3.88023,
11.28083,
9.53075
],
[
2.59281,
0.78159,
3.55688
],
[
2.61232,
3.77734,
3.536
],
[
2.60928,
6.76645,
3.58685
],
[
2.70182,
9.77167,
3.52603
],
[
6.41797,
2.2846,
6.93612
],
[
6.45358,
5.25605,
6.95047
],
[
6.53739,
8.19731,
7.04349
],
[
6.50134,
11.36125,
7.0232
],
[
7.22157,
0.76014,
1.73303
],
[
7.31508,
3.7757,
1.81814
],
[
7.2416,
6.76585,
1.70547
],
[
7.32627,
9.76633,
1.7613
],
[
1.89224,
2.23754,
9.25477
],
[
1.88439,
5.38401,
9.05754
],
[
2.0749,
8.30158,
8.91293
],
[
2.02806,
11.28913,
9.00971
],
[
3.62749,
0.68103,
0.27002
],
[
3.54538,
3.79653,
0.27891
],
[
3.64024,
6.83931,
0.22977
],
[
3.59135,
9.76507,
0.13125
],
[
5.68651,
2.20109,
10.43661
],
[
5.70432,
5.32964,
10.40221
],
[
5.66874,
8.2217,
10.34561
],
[
5.6493,
11.31911,
10.34967
],
[
8.24307,
0.82884,
5.03153
],
[
8.24634,
3.74055,
4.97569
],
[
8.25875,
6.76654,
4.99458
],
[
8.18836,
9.7904,
5.02815
],
[
1.06866,
2.31634,
5.30756
],
[
1.09193,
5.26996,
5.40764
],
[
1.13866,
8.19147,
5.53866
],
[
1.12078,
11.40609,
5.51459
],
[
4.3859,
0.76282,
8.32871
],
[
4.5039,
3.74389,
8.32481
],
[
4.43965,
6.80952,
8.32707
],
[
4.4005,
9.79202,
8.39636
],
[
4.81746,
2.16501,
2.28983
],
[
4.82087,
5.38461,
2.3046
],
[
4.83866,
8.17388,
2.26851
],
[
4.83934,
11.35304,
2.28458
],
[
9.09858,
0.89383,
7.61841
],
[
9.01081,
3.63325,
7.59089
],
[
9.13582,
6.71934,
7.65754
],
[
9.102,
9.81375,
7.61361
],
[
0.23308,
2.26482,
3.03435
],
[
0.23918,
5.3034,
3.05514
],
[
0.22751,
8.15832,
3.01314
],
[
0.21023,
11.37234,
3.02
],
[
0.76425,
0.7552,
0.74324
],
[
0.754,
3.78696,
0.79477
],
[
0.81096,
6.76496,
0.7032
],
[
0.80358,
9.75693,
0.81203
],
[
8.36446,
2.27108,
9.87326
],
[
8.40142,
5.21493,
9.8246
],
[
8.49352,
8.20905,
9.82316
],
[
8.4543,
11.30825,
9.82658
],
[
5.43004,
0.75262,
4.63787
],
[
5.42392,
3.78979,
4.58258
],
[
5.44254,
6.78971,
4.64524
],
[
5.40585,
9.76148,
4.52195
],
[
4.0422,
2.30271,
6.08469
],
[
3.99352,
5.28561,
6.15325
],
[
3.86215,
8.17661,
6.15283
],
[
3.8689,
11.40516,
6.13339
]
] |
[
true,
true,
true
] |
Ca15Fe32O64
|
Ca15Fe32O64
|
A64B32C15
|
[
"Ca",
"Fe",
"O"
] |
[
0.13513513513513514,
0.2882882882882883,
0.5765765765765766
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe2O4__NEB__03_10"
] | null |
data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.