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_1000190113562309559214778
|
10001901135623095592147784813614379308167237782498792825837920675579082796266893020224960846797156126415245093866381454516791254716773529017060610512251417
| 2025-04-16T16:48:30
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -59.754198
|
[
[
-0.014016,
0.000388,
0.009983
],
[
-0.014016,
0.000388,
0.009983
],
[
0.014016,
0.000388,
0.009983
],
[
0.014016,
0.000388,
0.009983
],
[
0.017378,
-0.000624,
-0.01188
],
[
0.017378,
-0.000624,
-0.01188
],
[
-0.017378,
-0.000624,
-0.01188
],
[
-0.017378,
-0.000624,
-0.01188
],
[
-0.004242,
-0.000056,
0.000559
],
[
-0.004242,
-0.000056,
0.000559
],
[
-0.002221,
0.000292,
0.001337
],
[
-0.002221,
0.000292,
0.001337
],
[
0.004242,
-0.000056,
0.000559
],
[
0.004242,
-0.000056,
0.000559
],
[
0.002221,
0.000292,
0.001337
],
[
0.002221,
0.000292,
0.001337
]
] |
[
[
0.017262641110185398,
0,
0
],
[
0,
0.01755031226579736,
0.000024535372373847087
],
[
0,
0.000024535372373847087,
0.017481618216357887
]
] | false
| null | null | null | null | null | 0.02106
| 0.01129
| null |
CO_1078749450088538058393827
|
10787494500885380583938272670710378361649744960307950170066381520261019225113640722219528177253768752059272167010137619126638042376069600119939252192562431
|
3411487023460380806313543925141788435205390111031364597004013790282997516342553510944339947081463072896791896724560207272131611528190606811697068111192563
|
[
[
6.746508,
0,
0
],
[
0,
7.83989,
0
],
[
0,
0,
6.426576
]
] |
[
[
1.14876,
1.92422,
0.05462
],
[
1.14876,
5.84416,
0.05462
],
[
5.59775,
1.92422,
3.26791
],
[
5.59775,
5.84416,
3.26791
],
[
4.51335,
3.8795,
0.05541
],
[
4.51335,
7.79944,
0.05541
],
[
2.23316,
3.8795,
3.2687
],
[
2.23316,
7.79944,
3.2687
],
[
2.39289,
3.88392,
5.56255
],
[
2.39289,
7.80386,
5.56255
],
[
5.49679,
1.92091,
5.77223
],
[
5.49679,
5.84085,
5.77223
],
[
4.35362,
3.88392,
2.34926
],
[
4.35362,
7.80386,
2.34926
],
[
1.24972,
1.92091,
2.55895
],
[
1.24972,
5.84085,
2.55895
]
] |
[
true,
true,
true
] |
Cu4In4S8
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__WZ_derived__4__Mode_28_28_2_0.01_0"
] | null |
data/MD/9123/MD_4532401826319055310309123.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "8", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "4532401826319055310309123644974907088283637412007226816361318969016775652611585469449390622099054169159076688900297121343980741180700076665180565401993691", "id": "MD_4532401826319055310309123"}
|
PO_1000465650749296713622137
|
10004656507492967136221371130169071282363537502613410028784561201528492456066767310399902582525853057973735421984225114642572327461411364271633712602496501
| 2025-04-16T16:29:44
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -179.442539
|
[
[
-0.008654,
0.002824,
-0.00029
],
[
0.001583,
-0.003994,
-0.000991
],
[
0.004284,
0.003468,
-0.001583
],
[
-0.013856,
-0.002776,
0.001223
],
[
0.011393,
-0.00399,
0.001988
],
[
-0.02359,
0.010861,
0.0015
],
[
0.016411,
-0.001936,
0.000382
],
[
0.06148,
-0.008999,
-0.001994
],
[
-0.004253,
0.004661,
-0.002084
],
[
-0.062574,
-0.009053,
-0.00169
],
[
-0.006745,
-0.006659,
0.003017
],
[
0.02325,
0.013399,
0.001151
],
[
0.000024,
0.00031,
-0.000498
],
[
-0.000578,
0.000236,
-0.000162
],
[
0.000552,
-0.000386,
0.000202
],
[
0.000761,
-0.000212,
0.000715
],
[
-0.000246,
0.000627,
-0.000189
],
[
-0.001428,
-0.001341,
0.000033
],
[
-0.000535,
-0.000094,
-0.000049
],
[
-0.001594,
0.002148,
-0.000347
],
[
0.000398,
-0.000686,
0.000351
],
[
0.000964,
0.001472,
0.00003
],
[
-0.001035,
0.000305,
0.000005
],
[
0.000703,
-0.002218,
0.000349
],
[
0.001101,
0.001397,
0.000564
],
[
0.003912,
-0.000125,
0.005471
],
[
-0.000863,
0.005088,
-0.006568
],
[
-0.003029,
0.001174,
0.0031
],
[
-0.000104,
-0.007217,
0.009632
],
[
0.001602,
-0.003991,
-0.004119
],
[
0.00154,
-0.007804,
-0.008668
],
[
0.001034,
-0.003053,
0.00295
],
[
-0.00439,
0.009845,
-0.007479
],
[
0.003491,
0.010176,
-0.001847
],
[
-0.000879,
0.010918,
0.012315
],
[
0.000577,
0.007634,
-0.009173
],
[
-0.005673,
-0.028034,
0.029514
],
[
-0.004633,
-0.022437,
-0.022773
],
[
-0.002699,
-0.009087,
-0.009433
],
[
-0.000039,
-0.005165,
0.005651
],
[
-0.00038,
0.04065,
-0.046919
],
[
0.001201,
0.037721,
0.043655
],
[
0.001699,
0.002514,
0.002074
],
[
-0.000035,
-0.002592,
0.004779
],
[
0.004066,
-0.028837,
0.031632
],
[
0.004881,
-0.02365,
-0.023328
],
[
-0.004371,
0.007364,
-0.002572
],
[
0.005275,
0.009545,
-0.009531
]
] |
[
[
0.017809103958683854,
-0.0000019411093381496933,
-8.488452411201232e-7
],
[
-0.0000019411093381496933,
0.017992878953386363,
0.00001356279933054432
],
[
-8.488452411201232e-7,
0.00001356279933054432,
0.018403245695394935
]
] | false
| null | null | null | null | null | 0.063248
| 0.014654
| null |
CO_1137368118774198650006683
|
11373681187741986500066836933003547898350748454256336927524375797090344279229827868400306284948278837053661180255506519874814310610179547403535450770352214
|
7575061545778488237934604023957688635710965316844971212743618913973662990060560246104157402434121425977094678397173454057714397803383748428244559459082110
|
[
[
5.508083,
0,
0
],
[
0,
5.54382,
0
],
[
-2.753451,
-2.771397,
33.34578
]
] |
[
[
-0.0003,
2.7693,
30.59963
],
[
2.75183,
2.7692,
0.03493
],
[
-0.00223,
2.76964,
2.80876
],
[
-0.00207,
-0.00217,
5.58583
],
[
-0.00016,
-0.00272,
27.81836
],
[
2.75481,
-0.00368,
25.04422
],
[
-0.00265,
2.76977,
8.36909
],
[
2.75367,
2.76865,
22.2675
],
[
-0.00112,
-0.00268,
11.15276
],
[
2.75629,
-0.00329,
19.48035
],
[
-0.0004,
2.76932,
13.93003
],
[
2.7533,
2.76841,
16.70277
],
[
-0.00195,
-0.00224,
0.03085
],
[
2.75306,
-0.00141,
30.60036
],
[
2.75379,
-0.00146,
2.81393
],
[
2.75587,
2.76982,
27.82324
],
[
2.7507,
2.77065,
5.59541
],
[
0.00065,
2.769,
25.04061
],
[
2.75152,
-0.00205,
8.37027
],
[
0.00061,
-0.00251,
22.26004
],
[
2.75461,
2.77009,
11.14407
],
[
0.00246,
2.76914,
19.48834
],
[
2.75297,
-0.0016,
13.92477
],
[
-0.00038,
-0.00306,
16.70953
],
[
1.54701,
-1.38507,
31.98983
],
[
4.12861,
4.32982,
1.42122
],
[
-1.54924,
1.38117,
31.99065
],
[
1.37519,
1.20892,
1.42202
],
[
-1.54844,
-1.38418,
29.20936
],
[
1.5477,
1.38141,
29.20943
],
[
1.54708,
4.15229,
4.20031
],
[
3.95635,
1.38938,
4.2005
],
[
-1.37681,
1.55644,
26.43185
],
[
1.37718,
-1.56413,
26.43198
],
[
1.54307,
1.38118,
6.97894
],
[
3.96034,
4.15689,
6.98085
],
[
1.20547,
1.3813,
23.65144
],
[
-1.2034,
-1.38308,
23.65549
],
[
1.54384,
4.1569,
9.75973
],
[
3.96135,
1.38208,
9.75836
],
[
1.21088,
-1.39208,
20.87836
],
[
-1.20923,
1.37979,
20.87002
],
[
1.54836,
1.38793,
12.538
],
[
3.95791,
4.15108,
12.53889
],
[
1.20481,
1.38894,
18.09175
],
[
-1.2047,
-1.39251,
18.09627
],
[
1.37704,
-1.21469,
15.31686
],
[
4.13067,
1.20717,
15.31743
]
] |
[
true,
true,
true
] |
Cu12In12S24
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__ZB_derived_2__19__Mode_13_13_2_0.01_0"
] | null |
data/MD/9123/MD_4532401826319055310309123.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "8", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "4532401826319055310309123644974907088283637412007226816361318969016775652611585469449390622099054169159076688900297121343980741180700076665180565401993691", "id": "MD_4532401826319055310309123"}
|
PO_1001608231411966003163640
|
10016082314119660031636408891527977532711047973037177511929085660240054923238214736674630610336273424747416004881669946904548237227366930071897734372160384
| 2025-04-16T16:56:51
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -103.319192
|
[
[
-0.006342,
0.001247,
0.001491
],
[
0.006342,
-0.001247,
-0.001491
],
[
0.006542,
0.001647,
-0.000746
],
[
-0.006542,
-0.001647,
0.000746
],
[
0.000338,
0.000403,
0.000791
],
[
0.000348,
-0.000324,
0.001356
],
[
-0.000338,
-0.000403,
-0.000791
],
[
-0.000348,
0.000324,
-0.001356
],
[
-0.000824,
-0.000562,
0.003001
],
[
-0.000506,
0.000441,
0.002385
],
[
0.000824,
0.000562,
-0.003001
],
[
0.000506,
-0.000441,
-0.002385
],
[
0.001434,
-0.000246,
0.001565
],
[
-0.001434,
0.000246,
-0.001565
],
[
0.003277,
0.000975,
0.002578
],
[
-0.003277,
-0.000975,
-0.002578
],
[
-0.000281,
0.000866,
-0.00098
],
[
0.000332,
0.000615,
0.001132
],
[
-0.000332,
-0.000615,
-0.001132
],
[
0.000281,
-0.000866,
0.00098
],
[
0.001952,
0.000722,
0.002075
],
[
0.001601,
-0.000753,
0.001795
],
[
-0.001952,
-0.000722,
-0.002075
],
[
-0.001601,
0.000753,
-0.001795
],
[
-0.001536,
-0.000295,
-0.004315
],
[
-0.000599,
0.000145,
-0.004213
],
[
0.001536,
0.000295,
0.004315
],
[
0.000599,
-0.000145,
0.004213
]
] |
[
[
0.005277969913065904,
0.000004038256404446468,
-0.0007843642103406232
],
[
0.000004038256404446468,
0.004297073063369469,
-0.000017975546282543784
],
[
-0.0007843642103406232,
-0.000017975546282543784,
0.0043072904138085405
]
] | false
| null | null | null | null | null | 0.006787
| 0.003203
| null |
CO_7631792997768513699452164
|
7631792997768513699452164798827249078779734496510291359296543886068756422287654336453815393579587762106510289738024473965966536664769429192043523983247676
|
4989442225022105603306616038207260418871038189995105536687972376563661567863459612336476027073733722180500257193704687858775842570235884012903511569280155
|
[
[
3.388158,
0,
-6.531955
],
[
7.9728,
6.7283,
0
],
[
7.9728,
-6.7283,
0
]
] |
[
[
12.0868,
3.28777,
-2.6247
],
[
7.24695,
-3.28777,
-3.90725
],
[
13.77876,
-3.28825,
-5.89031
],
[
5.555,
3.28825,
-0.64165
],
[
2.98571,
1.10347,
-2.97329
],
[
14.65341,
1.10407,
-0.29445
],
[
16.34805,
-1.10347,
-3.55866
],
[
4.68035,
-1.10407,
-6.2375
],
[
6.72295,
0.88961,
-3.84845
],
[
14.30598,
0.88879,
-5.95392
],
[
12.61081,
-0.88961,
-2.6835
],
[
5.02778,
-0.88879,
-0.57803
],
[
10.51274,
-2.99234,
-4.90025
],
[
8.82102,
2.99234,
-1.6317
],
[
10.51123,
0.84516,
-4.90111
],
[
8.82253,
-0.84516,
-1.63085
],
[
11.23298,
-3.17428,
-1.75638
],
[
12.9267,
3.17341,
-5.02361
],
[
6.40706,
-3.17341,
-1.50834
],
[
8.10078,
3.17428,
-4.77557
],
[
12.4216,
-5.2688,
-5.30866
],
[
8.60413,
-5.26792,
-4.49156
],
[
6.91215,
5.2688,
-1.2233
],
[
10.72963,
5.26792,
-2.04039
],
[
12.60438,
-1.17376,
-5.39978
],
[
8.42472,
-1.17403,
-4.39311
],
[
6.72938,
1.17376,
-1.13217
],
[
10.90904,
1.17403,
-2.13885
]
] |
[
true,
true,
true
] |
In4Na12S12
|
InNa3S3
|
A3B3C
|
[
"In",
"Na",
"S"
] |
[
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] |
[
49,
49,
49,
49,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_56_56_2_0.01_0"
] | null |
data/MD/8868/MD_1081573574056631666068868.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "2", "NELMIN": "4", "!ISIF": "2", "ENCUT": "550", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Accurate", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LASPH": ".TRUE."}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE S 06Sep2000", "PAW_PBE Na 08Apr2002"]}, "hash": "10815735740566316660688687638676510201335873483772166089670198438033115376338073997512921893586715350042651298846330711302701832450384497849879950986485153", "id": "MD_1081573574056631666068868"}
|
PO_1000845799110238808174864
|
10008457991102388081748642050525231526229912003353904590000062938838523536762710551183420842922795973109439124883571059800148190381504563046859274823172658
| 2025-04-16T15:44:18
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -161.224125
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.026043,
-0.006942
],
[
0,
0.026043,
0.006942
],
[
0,
0.026043,
-0.006942
],
[
0,
-0.026043,
0.006942
],
[
0.026043,
0,
-0.006942
],
[
-0.026043,
0,
0.006942
],
[
-0.026043,
0,
-0.006942
],
[
0.026043,
0,
0.006942
],
[
0,
0,
0.005201
],
[
0,
0,
-0.005201
],
[
0,
0,
0.005201
],
[
0,
0,
-0.005201
],
[
0,
0.008168,
0.006882
],
[
0,
-0.008168,
-0.006882
],
[
0,
-0.008168,
0.006882
],
[
0,
0.008168,
-0.006882
],
[
-0.008168,
0,
0.006882
],
[
0.008168,
0,
-0.006882
],
[
0.008168,
0,
0.006882
],
[
-0.008168,
0,
-0.006882
],
[
0,
0.036775,
0.001071
],
[
0,
-0.036775,
-0.001071
],
[
0,
-0.036775,
0.001071
],
[
0,
0.036775,
-0.001071
],
[
-0.036775,
0,
0.001071
],
[
0.036775,
0,
-0.001071
],
[
0.036775,
0,
0.001071
],
[
-0.036775,
0,
-0.001071
],
[
0,
-0.001519,
-0.000194
],
[
0,
0.001519,
0.000194
],
[
0,
0.001519,
-0.000194
],
[
0,
-0.001519,
0.000194
],
[
0.001519,
0,
-0.000194
],
[
-0.001519,
0,
0.000194
],
[
-0.001519,
0,
-0.000194
],
[
0.001519,
0,
0.000194
]
] |
[
[
0.023257348482212982,
0,
0
],
[
0,
0.023257348482212982,
0
],
[
0,
0,
0.02327513054171262
]
] | false
| null | null | null | null | null | 0.036791
| 0.015711
| null |
CO_3503339840633434504215473
|
350333984063343450421547352662629693791899512116478767896646372267702539944861794914297838886388659919324716198115992720561986052558444181603619624336097
|
9586874769250298511394778909449311570891097322118412535522064954187865301176607028928321415491966174298755963105070301874067644968786170906930153189800308
|
[
[
7.62091,
0,
0
],
[
0,
7.62091,
0
],
[
-3.810455,
-3.810455,
16.17005
]
] |
[
[
0,
0,
0
],
[
0,
3.81046,
0
],
[
1.90523,
-1.90523,
8.08502
],
[
-1.90523,
-1.90523,
8.08502
],
[
0,
-0.17214,
10.77554
],
[
3.81046,
3.9826,
5.39451
],
[
0,
3.9826,
10.77554
],
[
3.81046,
-0.17214,
5.39451
],
[
5.88782,
1.90523,
2.69052
],
[
-2.07737,
1.90523,
13.47953
],
[
1.73309,
1.90523,
2.69052
],
[
2.07737,
1.90523,
13.47953
],
[
0,
1.90523,
6.6131
],
[
3.81045,
1.90523,
9.55695
],
[
0,
-1.90523,
14.69812
],
[
3.81045,
5.71568,
1.47193
],
[
0,
-0.06201,
8.13229
],
[
3.81045,
3.87246,
8.03776
],
[
0,
3.87246,
8.13229
],
[
3.81045,
-0.06201,
8.03776
],
[
5.77769,
1.90523,
0.04727
],
[
-1.96723,
1.90523,
16.12278
],
[
1.84322,
1.90523,
0.04727
],
[
1.96723,
1.90523,
16.12278
],
[
0,
0.0172,
2.57834
],
[
3.81046,
3.79325,
13.59171
],
[
0,
3.79325,
2.57834
],
[
3.81046,
0.0172,
13.59171
],
[
1.88803,
-1.90523,
10.66337
],
[
1.92243,
5.71568,
5.50668
],
[
-1.88803,
-1.90523,
10.66337
],
[
5.69848,
5.71568,
5.50668
],
[
0,
0.19306,
13.37674
],
[
3.81046,
3.6174,
2.79331
],
[
0,
3.6174,
13.37674
],
[
3.81046,
0.19306,
2.79331
],
[
5.52262,
1.90523,
5.29172
],
[
-1.71217,
1.90523,
10.87833
],
[
2.09829,
1.90523,
5.29172
],
[
1.71217,
1.90523,
10.87833
]
] |
[
true,
true,
true
] |
In16S24
|
In2S3
|
A3B2
|
[
"In",
"S"
] |
[
0.4,
0.6
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 40
| 2
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__In2S3__Mode_17_17_2_0.01_0"
] | null |
data/MD/8406/MD_1130814906764041267128406.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "2", "NELMIN": "4", "!ISIF": "2", "ENCUT": "550", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Accurate", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LASPH": ".TRUE.", "NELM": "150"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE S 06Sep2000"]}, "hash": "11308149067640412671284063460179380331444901446315182481543995163399893619407684037236590485777661006134287450066827552909984715637179003271410440647103464", "id": "MD_1130814906764041267128406"}
|
PO_1001142642893061622750903
|
10011426428930616227509039919183260028064125073431408433367150354185924662567567336307980700883836490939946141558808273346739377718167559957151168924637335
| 2025-04-16T21:09:01
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -103.319146
|
[
[
-0.007201,
0.001268,
0.007858
],
[
0.007201,
-0.001268,
-0.007858
],
[
0.007407,
0.001637,
-0.007098
],
[
-0.007407,
-0.001637,
0.007098
],
[
-0.000173,
0.002411,
-0.00064
],
[
-0.000165,
-0.002339,
-0.000079
],
[
0.000173,
-0.002411,
0.00064
],
[
0.000165,
0.002339,
0.000079
],
[
0.001434,
0.004893,
0.001264
],
[
0.001771,
-0.005031,
0.000661
],
[
-0.001434,
-0.004893,
-0.001264
],
[
-0.001771,
0.005031,
-0.000661
],
[
-0.002972,
-0.000243,
0.003672
],
[
0.002972,
0.000243,
-0.003672
],
[
-0.003366,
0.000967,
-0.004498
],
[
0.003366,
-0.000967,
0.004498
],
[
-0.002195,
0.001511,
-0.000723
],
[
0.002237,
0.001276,
0.000852
],
[
-0.002237,
-0.001276,
-0.000852
],
[
0.002195,
-0.001511,
0.000723
],
[
0.000779,
0.003767,
0.003895
],
[
0.000412,
-0.003785,
0.003619
],
[
-0.000779,
-0.003767,
-0.003895
],
[
-0.000412,
0.003785,
-0.003619
],
[
-0.00117,
-0.003166,
0.003578
],
[
-0.00022,
0.00302,
0.003698
],
[
0.00117,
0.003166,
-0.003578
],
[
0.00022,
-0.00302,
-0.003698
]
] |
[
[
0.005277895014956394,
-0.00002409846673503526,
-0.0007843517273223714
],
[
-0.00002409846673503526,
0.004296885818095692,
0.000015909606761876426
],
[
-0.0007843517273223714,
0.000015909606761876426,
0.004307515108137072
]
] | false
| null | null | null | null | null | 0.010734
| 0.005209
| null |
CO_8008021511040232140031169
|
8008021511040232140031169407751070221518025073730809327057931363706329585761500105013043854468059576913304588364468808127887162275713323087385152520432856
|
2480694962199220835408769933816198844764984827801269627258611119106616828129575292879562777805209651586699754557858739038582446671112262355145279663607408
|
[
[
3.388158,
0,
-6.531955
],
[
7.9728,
6.7283,
0
],
[
7.9728,
-6.7283,
0
]
] |
[
[
12.08649,
3.28786,
-2.62528
],
[
7.24727,
-3.28786,
-3.90667
],
[
13.77908,
-3.28816,
-5.88973
],
[
5.55468,
3.28816,
-0.64223
],
[
2.98607,
1.10256,
-2.97222
],
[
14.65378,
1.10498,
-0.29339
],
[
16.34768,
-1.10256,
-3.55973
],
[
4.67998,
-1.10498,
-6.23857
],
[
6.72159,
0.88667,
-3.84672
],
[
14.30461,
0.89173,
-5.95219
],
[
12.61217,
-0.88667,
-2.68523
],
[
5.02915,
-0.89173,
-0.57976
],
[
10.51544,
-2.99234,
-4.90084
],
[
8.81832,
2.99234,
-1.63112
],
[
10.51563,
0.84516,
-4.89667
],
[
8.81813,
-0.84516,
-1.63529
],
[
11.23361,
-3.17435,
-1.75672
],
[
12.92607,
3.17334,
-5.02327
],
[
6.40769,
-3.17334,
-1.50868
],
[
8.10015,
3.17435,
-4.77523
],
[
12.42243,
-5.26974,
-5.30889
],
[
8.60496,
-5.26698,
-4.49179
],
[
6.91132,
5.26974,
-1.22307
],
[
10.72879,
5.26698,
-2.04016
],
[
12.604,
-1.17276,
-5.40364
],
[
8.42434,
-1.17503,
-4.39696
],
[
6.72975,
1.17276,
-1.12832
],
[
10.90942,
1.17503,
-2.13499
]
] |
[
true,
true,
true
] |
In4Na12S12
|
InNa3S3
|
A3B3C
|
[
"In",
"Na",
"S"
] |
[
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] |
[
49,
49,
49,
49,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_48_48_2_0.01_0"
] | null |
data/MD/8868/MD_1081573574056631666068868.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "2", "NELMIN": "4", "!ISIF": "2", "ENCUT": "550", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Accurate", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LASPH": ".TRUE."}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE S 06Sep2000", "PAW_PBE Na 08Apr2002"]}, "hash": "10815735740566316660688687638676510201335873483772166089670198438033115376338073997512921893586715350042651298846330711302701832450384497849879950986485153", "id": "MD_1081573574056631666068868"}
|
PO_1001340793879869907054681
|
1001340793879869907054681343835098213213530605265441016247939912721321186599352267810878194762635709663195237620041707399767596518114140899905470379978381
| 2025-04-16T21:43:25
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -239.020584
|
[
[
0.01248,
0.006022,
0.015982
],
[
-0.008838,
-0.001498,
-0.025946
],
[
-0.005713,
-0.004034,
0.036556
],
[
-0.005605,
-0.001521,
-0.018644
],
[
0.011771,
-0.002295,
0.017175
],
[
0.006041,
0.000563,
-0.037397
],
[
0.008178,
-0.003802,
-0.040978
],
[
-0.002776,
0.002718,
0.038327
],
[
-0.000287,
0.002053,
0.02831
],
[
-0.00659,
0.001719,
-0.031999
],
[
0.000173,
-0.003426,
0.026796
],
[
-0.008288,
-0.005132,
-0.032151
],
[
-0.003138,
0.000741,
0.023804
],
[
0.003574,
0.000824,
-0.000533
],
[
-0.003285,
0.002547,
0.021708
],
[
0.002152,
-0.001456,
0.003973
],
[
0.00101,
-0.001167,
0.00081
],
[
0.000331,
0.000688,
0.000478
],
[
0.000653,
-0.000088,
-0.001433
],
[
0.001189,
0.000119,
-0.000625
],
[
0.000536,
0.001966,
-0.00141
],
[
0.000071,
0.000075,
-0.002734
],
[
0.000932,
-0.001041,
0.000905
],
[
-0.000019,
-0.000325,
0.00146
],
[
-0.000679,
-0.001097,
-0.001251
],
[
-0.001366,
-0.001204,
-0.000605
],
[
0.000666,
0.000772,
-0.000226
],
[
-0.001508,
0.000747,
-0.002202
],
[
0.000154,
0.000603,
0.00073
],
[
-0.001563,
-0.000791,
-0.000991
],
[
-0.000481,
-0.000262,
0.000495
],
[
-0.001289,
0.000306,
-0.000121
],
[
0.004665,
-0.001184,
0.027584
],
[
0.005437,
-0.003207,
-0.002939
],
[
-0.003109,
-0.020943,
-0.009687
],
[
0.004065,
-0.01393,
0.000219
],
[
0.00043,
0.023212,
-0.033335
],
[
0.003915,
-0.002341,
0.024352
],
[
0.004619,
0.015899,
-0.04005
],
[
-0.005322,
0.015856,
0.010122
],
[
-0.000832,
-0.012194,
0.014075
],
[
0.011034,
0.015484,
0.008692
],
[
0.001378,
-0.016386,
-0.004577
],
[
-0.009642,
0.005262,
0.001543
],
[
0.006222,
0.014773,
-0.002107
],
[
-0.002935,
-0.014572,
-0.028982
],
[
0.00031,
-0.015527,
-0.025565
],
[
0.000286,
0.017643,
0.00903
],
[
-0.001505,
0.021836,
0.012036
],
[
0.002454,
-0.021608,
0.039224
],
[
-0.004891,
-0.017578,
0.045563
],
[
-0.002664,
0.01575,
-0.003084
],
[
0.004683,
-0.015479,
-0.004833
],
[
-0.002418,
0.013052,
-0.024529
],
[
0.001223,
0.012656,
-0.025408
],
[
0.00509,
-0.004647,
-0.00384
],
[
-0.000535,
-0.011217,
-0.00327
],
[
-0.005423,
0.004203,
0.01765
],
[
-0.006801,
0.012799,
0.008392
],
[
-0.00255,
-0.009002,
-0.002035
],
[
0.002675,
0.001319,
0.002025
],
[
-0.00383,
-0.001216,
-0.016905
],
[
-0.000842,
0.008413,
-0.001435
],
[
-0.003675,
-0.010453,
-0.00619
]
] |
[
[
0.01731306626241341,
-5.118037483224272e-7,
0.000013244482365124274
],
[
-5.118037483224272e-7,
0.017135882301347834,
-0.00023248997343002547
],
[
0.000013244482365124274,
-0.00023248997343002547,
0.01742717353225281
]
] | false
| null | null | null | null | null | 0.04908
| 0.017659
| null |
CO_2589891947517656679602529
|
2589891947517656679602529857436136990636765583972446557556513676200206445533350195389409891743570464975494796418289506002969144074914111104296956260676237
|
8674635812367185071733869634304433900672665793118442403171174187393749089808885242674149300301215914379516526760440267783062794201141059613951828088142952
|
[
[
6.426265,
0,
0
],
[
0,
7.804573,
0
],
[
0,
3.802296,
27.113709
]
] |
[
[
0.00682,
4.85252,
6.20369
],
[
0.00379,
2.88362,
9.59709
],
[
0.0117,
6.84111,
2.81367
],
[
3.21844,
6.83305,
7.36549
],
[
3.21575,
1.00138,
3.97733
],
[
0.00331,
8.71656,
12.99053
],
[
3.21637,
4.86557,
10.75632
],
[
3.22271,
2.94087,
0.58683
],
[
0.00926,
8.66953,
26.54585
],
[
3.21705,
2.89525,
14.14528
],
[
3.22468,
4.76981,
24.31746
],
[
0.00462,
6.74531,
16.37759
],
[
0.0038,
10.60869,
23.15459
],
[
3.21721,
8.72693,
17.53556
],
[
3.22145,
6.75886,
20.92937
],
[
0.00574,
4.77837,
19.76935
],
[
0.00123,
0.94451,
6.21176
],
[
0.01138,
2.93435,
2.8289
],
[
0.0011,
6.7911,
9.60556
],
[
3.21749,
2.93073,
7.36444
],
[
3.22724,
4.90656,
3.97361
],
[
3.2129,
8.76585,
10.75123
],
[
0.02221,
4.77389,
26.54335
],
[
3.23605,
6.83763,
0.58624
],
[
0.0016,
4.81156,
12.98683
],
[
3.21565,
6.79868,
14.14317
],
[
0.01514,
6.70564,
23.16109
],
[
0.00139,
2.84769,
16.38376
],
[
3.22425,
8.67717,
24.30588
],
[
3.21472,
4.82199,
17.53099
],
[
3.21631,
10.66505,
20.91916
],
[
0.00496,
8.67918,
19.76527
],
[
5.51355,
2.79134,
7.2734
],
[
5.72162,
6.92193,
7.41704
],
[
5.72138,
1.09985,
4.03021
],
[
2.298,
1.09148,
6.29759
],
[
5.52085,
4.77147,
3.88222
],
[
5.50988,
8.62876,
10.66766
],
[
2.30676,
3.0675,
2.91005
],
[
2.51197,
4.75935,
6.15725
],
[
2.29821,
6.92732,
9.68389
],
[
2.50675,
2.79178,
9.54839
],
[
2.51511,
6.73071,
2.77009
],
[
5.72105,
4.95552,
10.80297
],
[
5.72546,
2.79744,
0.64265
],
[
5.52865,
6.94607,
0.49252
],
[
2.31488,
4.66759,
26.64356
],
[
2.50729,
8.62595,
12.9378
],
[
5.72088,
2.98326,
14.19503
],
[
5.51187,
6.65489,
14.05387
],
[
2.29856,
4.9583,
13.07251
],
[
2.51267,
8.81061,
26.4915
],
[
5.72799,
4.88235,
24.36171
],
[
5.52023,
8.54167,
24.22861
],
[
2.30838,
6.83759,
23.25553
],
[
2.50789,
6.65507,
16.32889
],
[
2.50892,
10.513,
23.1029
],
[
2.29871,
2.98343,
16.46407
],
[
5.72173,
8.81749,
17.58155
],
[
5.51185,
4.68641,
17.44991
],
[
5.7256,
6.85127,
20.97563
],
[
5.51319,
10.51948,
20.83601
],
[
2.30134,
8.81841,
19.85677
],
[
2.50972,
4.69021,
19.71857
]
] |
[
true,
true,
true
] |
Cu16In16S32
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 64
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__WZ_derived__11__Mode_5_5_2_0.01_0"
] | null |
data/MD/3228/MD_1038447957270255956023228.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "4", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "10384479572702559560232285460498261955924585976477938599267749164258684051069613314858518070612648722197577901383867365405843587272973885433616416199591218", "id": "MD_1038447957270255956023228"}
|
PO_1001411434356296245717480
|
10014114343562962457174802648826615656910666220032553744471686002235881536966568707758310788486382920045328072959301198611298360380658089475947521636760849
| 2025-04-16T15:44:21
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -119.637581
|
[
[
0.009039,
0.005853,
0.000415
],
[
0.002813,
0.000143,
0.000438
],
[
0.005207,
-0.003644,
-0.000206
],
[
0.006475,
-0.001424,
0.000183
],
[
0.005997,
-0.004099,
-0.000198
],
[
0.012229,
-0.002927,
-0.00004
],
[
0.012519,
-0.001474,
0
],
[
0.01216,
0.004038,
0.000566
],
[
-0.000868,
0.004702,
-0.000831
],
[
0.00255,
0.000888,
-0.001265
],
[
0.000323,
-0.004424,
-0.000311
],
[
0.008203,
-0.010292,
-0.000533
],
[
0.011715,
0.005901,
-0.000704
],
[
-0.003457,
-0.000971,
0.000066
],
[
0.020153,
0.017848,
0.000311
],
[
0.021893,
-0.014183,
-0.000355
],
[
-0.004774,
-0.003137,
0.000801
],
[
0.000746,
-0.004679,
0.00303
],
[
-0.004922,
-0.002072,
0.000121
],
[
0.000205,
0.002291,
-0.001333
],
[
0.000187,
-0.003414,
-0.002331
],
[
-0.00226,
0.003961,
-0.002261
],
[
0.000238,
0.002915,
0.002366
],
[
-0.016324,
0.001122,
-0.012215
],
[
-0.002538,
0.004603,
0.002576
],
[
-0.002151,
0.003927,
0.003356
],
[
-0.016461,
0.001468,
0.011905
],
[
-0.005066,
-0.002348,
-0.003304
],
[
-0.001902,
0.003398,
-0.003113
],
[
-0.033773,
-0.000053,
0.024633
],
[
-0.004538,
-0.002868,
0.002916
],
[
-0.033619,
-0.001048,
-0.024685
]
] |
[
[
0.01750878126407373,
0.00005646693306186583,
-0.000005136762010601922
],
[
0.00005646693306186583,
0.017717909268845575,
0.00019995298635679606
],
[
-0.000005136762010601922,
0.00019995298635679606,
0.01799834027387151
]
] | false
| null | null | null | null | null | 0.041802
| 0.011025
| null |
CO_6223909829449270836415275
|
6223909829449270836415275489315081163470691474334982468966858407342164490479878819981918866344577063440054579660589918175378107318957075486713422058093696
|
569620309833465157155862549424072295961648027633699745691724177221849688107675098110828402393881478651043673578653733586227982780233672509994115981852278
|
[
[
5.509488,
0,
0
],
[
0,
5.54397,
0
],
[
0,
0,
22.242047
]
] |
[
[
0.00332,
5.53633,
5.70103
],
[
0.00351,
2.76466,
8.48634
],
[
0.00328,
5.53688,
11.27128
],
[
2.75791,
2.76447,
16.8239
],
[
0.00327,
2.76478,
14.04974
],
[
2.75795,
5.53671,
19.60704
],
[
2.75792,
2.76468,
0.14828
],
[
0.00305,
2.76424,
2.92236
],
[
2.75866,
2.76404,
5.70513
],
[
2.75817,
5.53658,
8.47898
],
[
2.75813,
2.76539,
11.25309
],
[
2.75785,
5.53757,
14.03568
],
[
0.00282,
5.5359,
16.82349
],
[
0.00393,
2.76466,
19.59917
],
[
2.75708,
5.53505,
2.92288
],
[
0.00221,
5.53775,
0.13406
],
[
3.96406,
4.14777,
4.31262
],
[
3.96787,
1.37963,
7.09322
],
[
1.55411,
1.382,
4.31263
],
[
3.96773,
4.15443,
9.87358
],
[
1.54886,
4.15061,
7.09389
],
[
3.9637,
1.38541,
12.65463
],
[
1.54889,
1.37427,
9.87317
],
[
4.136,
4.32514,
15.43593
],
[
1.55334,
4.14304,
12.65417
],
[
4.30692,
1.3791,
18.213
],
[
1.38483,
1.2035,
15.43253
],
[
4.30714,
4.14565,
20.99558
],
[
1.21039,
4.14909,
18.214
],
[
4.14226,
1.20361,
1.52938
],
[
1.21102,
1.38436,
20.99465
],
[
1.38363,
4.32547,
1.5363
]
] |
[
true,
true,
true
] |
Cu8In8S16
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 32
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__ZB_derived_1__26__Mode_44_44_2_0.01_0"
] | null |
data/MD/9123/MD_4532401826319055310309123.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "8", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "4532401826319055310309123644974907088283637412007226816361318969016775652611585469449390622099054169159076688900297121343980741180700076665180565401993691", "id": "MD_4532401826319055310309123"}
|
PO_1001637065007588488496372
|
10016370650075884884963724641256611833816538720251329101969718402581989720031654466529772106446194048445665860001213583787789063786500862902756330296167340
| 2025-04-16T21:43:25
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -59.827319
|
[
[
0.006636,
0.008959,
-0.000179
],
[
0.006636,
0.008959,
-0.000179
],
[
0.006636,
0.008959,
-0.000179
],
[
0.006636,
0.008959,
-0.000179
],
[
0.014468,
0.019535,
-0.000299
],
[
0.014468,
0.019535,
-0.000299
],
[
0.014468,
0.019535,
-0.000299
],
[
0.014468,
0.019535,
-0.000299
],
[
-0.002016,
-0.007926,
0.000633
],
[
-0.002016,
-0.007926,
0.000633
],
[
-0.002016,
-0.007926,
0.000633
],
[
-0.002016,
-0.007926,
0.000633
],
[
-0.019087,
-0.020568,
-0.000154
],
[
-0.019087,
-0.020568,
-0.000154
],
[
-0.019087,
-0.020568,
-0.000154
],
[
-0.019087,
-0.020568,
-0.000154
]
] |
[
[
0.02022816934116631,
0.0000058982261239596796,
-0.00041873036423725605
],
[
0.0000058982261239596796,
0.02022721439027005,
-0.00031011562242863556
],
[
-0.00041873036423725605,
-0.00031011562242863556,
0.015943005077209027
]
] | false
| null | null | null | null | null | 0.02806
| 0.017931
| null |
CO_1351167075285800959724589
|
1351167075285800959724589808289677751435111282963997461027486972026621144243180372810523328192073159085284111372698211843526098578638384385807500008329252
|
6452367591211296778359610839765398199000390592353546323580912120411599647102749595078971878845109486953707624740012025938979012012800535742051715514432380
|
[
[
5.5228,
0,
0
],
[
0,
5.5228,
0
],
[
0,
0,
11.133
]
] |
[
[
5.52251,
5.52241,
0
],
[
2.76111,
2.76101,
5.5665
],
[
2.76111,
2.76101,
0
],
[
5.52251,
5.52241,
5.5665
],
[
5.52165,
2.75984,
2.78325
],
[
2.76025,
5.52124,
8.34975
],
[
2.76025,
5.52124,
2.78325
],
[
5.52165,
2.75984,
8.34975
],
[
1.38102,
1.38194,
1.5585
],
[
4.14242,
4.14334,
7.125
],
[
4.14242,
4.14334,
1.5585
],
[
1.38102,
1.38194,
7.125
],
[
1.38369,
4.14533,
4.00799
],
[
4.14509,
1.38393,
9.57449
],
[
4.14509,
1.38393,
4.00799
],
[
1.38369,
4.14533,
9.57449
]
] |
[
true,
true,
true
] |
Cu4In4S8
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__ZB-CA_CIS__Mode_24_24_2_0.01_0"
] | null |
data/MD/2819/MD_2438519972612657778002819.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "2", "NELMIN": "4", "!ISIF": "2", "ENCUT": "550", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-8", "PREC": "Accurate", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "150"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "2438519972612657778002819764362510192753838725210913865782060100855496362172408859032339709318513252798778458302322163205383031305954775002608912981848502", "id": "MD_2438519972612657778002819"}
|
PO_4904191599837514536719217
|
4904191599837514536719217111200733977803510714915545732705639841641230584377694536653443273154949191251804914481692840710816728560285966202571083662378836
| 2025-04-16T17:18:32
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -239.022522
|
[
[
0.02711,
0.002494,
0.006415
],
[
-0.003268,
0.005264,
0.010699
],
[
-0.003547,
0.018677,
-0.023685
],
[
0.008022,
0.00171,
0.009683
],
[
-0.021025,
-0.016459,
-0.001189
],
[
-0.006538,
0.000809,
0.009649
],
[
0.004237,
0.017934,
-0.02376
],
[
-0.001493,
0.00522,
-0.021903
],
[
-0.011991,
-0.020569,
0.003802
],
[
-0.026398,
0.001805,
0.008051
],
[
0.008628,
0.010339,
-0.009565
],
[
0.021573,
-0.015644,
-0.002596
],
[
-0.01017,
0.010343,
-0.009949
],
[
0.003857,
0.00568,
0.011491
],
[
0.011292,
-0.020524,
0.004035
],
[
-0.000283,
0.005929,
-0.022703
],
[
-0.004191,
0.000668,
-0.000556
],
[
0.002087,
0.001461,
0.003084
],
[
-0.00073,
0.000905,
-0.000849
],
[
0.003264,
-0.001785,
-0.001859
],
[
0.002028,
0.000426,
-0.001042
],
[
-0.001505,
0.000941,
0.003102
],
[
0.001946,
-0.00085,
0.000499
],
[
0.001277,
0.000396,
0.002462
],
[
-0.002096,
-0.001513,
-0.002707
],
[
0.005027,
0.000202,
-0.000546
],
[
0.002007,
0.000598,
-0.000626
],
[
-0.001818,
0.000639,
-0.000292
],
[
-0.002535,
0.000474,
-0.000869
],
[
0.000102,
0.00113,
-0.000885
],
[
-0.002366,
-0.001148,
0.000362
],
[
-0.001206,
0.000618,
0.002609
],
[
-0.016535,
-0.016045,
0.020236
],
[
-0.004805,
0.011374,
-0.000096
],
[
0.022202,
-0.001601,
-0.00422
],
[
0.00757,
0.001043,
0.006663
],
[
-0.001825,
-0.006178,
-0.000199
],
[
0.000177,
-0.000898,
-0.018285
],
[
-0.02643,
-0.000728,
0.000197
],
[
0.000494,
-0.001842,
-0.018799
],
[
0.002323,
0.000065,
0.024805
],
[
0.004066,
0.015973,
-0.00851
],
[
0.014123,
-0.017656,
0.006513
],
[
-0.01314,
-0.016563,
0.005748
],
[
-0.000271,
0.014186,
0.00309
],
[
-0.004798,
0.009416,
-0.019877
],
[
0.004405,
0.012291,
-0.000711
],
[
-0.004285,
-0.010495,
0.005886
],
[
0.027279,
-0.000571,
0.000434
],
[
-0.006695,
0.001722,
0.007651
],
[
0.017068,
-0.016303,
0.020753
],
[
0.014181,
0.003927,
0.005747
],
[
-0.002365,
-0.016459,
0.00831
],
[
0.002891,
0.005538,
-0.005429
],
[
-0.022389,
-0.001571,
-0.004072
],
[
-0.002891,
0.00425,
-0.004946
],
[
0.001246,
-0.005379,
-0.001302
],
[
0.001935,
-0.016044,
0.008183
],
[
-0.004809,
0.016773,
-0.008554
],
[
-0.003249,
-0.000398,
0.025888
],
[
-0.015865,
0.003869,
0.005583
],
[
0.004204,
-0.010873,
0.005489
],
[
0.004426,
0.009247,
-0.019852
],
[
0.000465,
0.013757,
0.003314
]
] |
[
[
0.017325249688227132,
-0.000025827364762904924,
0.000030589636225953846
],
[
-0.000025827364762904924,
0.017206074312977517,
0.00019177036789276312
],
[
0.000030589636225953846,
0.00019177036789276312,
0.017389225156767437
]
] | false
| null | null | null | null | null | 0.031429
| 0.015163
| null |
CO_8125029264823949145788382
|
8125029264823949145788382868247744291412008951333758898188339450652529131085376252680437307145407332099640186332764966490038488156374854308098314532528010
|
2180361475195102458035154476675846896951627377835505170171319755372122491961822442728674523797052305197018984191565963563309034873897316935376083354075442
|
[
[
6.425897,
0,
0
],
[
0,
7.80467,
0
],
[
0,
0.06148,
27.111622
]
] |
[
[
6.42504,
2.97559,
23.12407
],
[
6.41728,
0.98705,
19.73396
],
[
0.00449,
4.95041,
26.51807
],
[
3.21461,
0.99522,
24.28839
],
[
3.21386,
6.83072,
20.89683
],
[
0.00455,
6.86174,
2.79481
],
[
3.21823,
2.90893,
0.56556
],
[
3.20723,
4.88707,
17.50967
],
[
6.41902,
2.95485,
16.34339
],
[
3.21612,
4.88259,
3.95927
],
[
3.20552,
6.8616,
14.12792
],
[
0.00444,
1.03029,
6.18516
],
[
6.41946,
0.99913,
12.95498
],
[
3.20902,
6.87072,
7.34812
],
[
3.20767,
4.90716,
10.7387
],
[
6.42318,
2.97142,
9.57419
],
[
0.00602,
6.87819,
23.13333
],
[
0.00951,
1.05074,
26.52103
],
[
6.41904,
4.89109,
19.7443
],
[
3.21886,
4.89826,
24.28071
],
[
3.20251,
2.92573,
20.9002
],
[
3.22226,
6.80971,
0.56232
],
[
6.40937,
6.85015,
16.3567
],
[
3.19425,
0.99383,
17.50597
],
[
0.00975,
2.95723,
2.80054
],
[
3.22425,
0.98048,
3.94888
],
[
6.40612,
4.91147,
12.96882
],
[
6.42071,
4.93427,
6.18538
],
[
3.19486,
2.94953,
14.11451
],
[
3.21139,
2.96467,
7.33957
],
[
3.19667,
1.01139,
10.72557
],
[
6.41116,
6.86203,
9.57434
],
[
0.92281,
5.03715,
24.19441
],
[
0.71158,
0.90424,
24.33438
],
[
0.70634,
6.72845,
20.94762
],
[
4.13331,
6.73995,
23.21554
],
[
0.90973,
3.05539,
20.79959
],
[
0.92409,
6.9511,
0.47673
],
[
3.92385,
3.06729,
23.08027
],
[
4.137,
0.90877,
26.60942
],
[
4.12243,
4.7616,
19.82646
],
[
3.91341,
1.10166,
19.69156
],
[
3.92522,
5.04375,
26.46693
],
[
0.71569,
2.81949,
0.61338
],
[
0.70356,
5.01911,
17.55928
],
[
0.90157,
0.88041,
17.41218
],
[
3.92622,
6.95145,
2.74833
],
[
4.11588,
6.9658,
16.45057
],
[
0.70879,
4.78951,
4.00288
],
[
0.92613,
1.11714,
3.86512
],
[
4.13567,
2.82492,
2.88373
],
[
3.91314,
2.81959,
16.2957
],
[
0.70125,
6.7404,
14.17276
],
[
0.90095,
3.07323,
14.02054
],
[
3.92781,
1.12982,
6.13523
],
[
4.11415,
4.78691,
13.06343
],
[
4.12667,
4.80328,
6.28383
],
[
3.91425,
1.12349,
12.90831
],
[
0.70593,
6.75564,
7.39208
],
[
0.91476,
3.09756,
7.25251
],
[
0.70492,
5.03823,
10.78693
],
[
0.90315,
0.89414,
10.63097
],
[
4.11685,
6.97875,
9.67435
],
[
3.91937,
2.83874,
9.52378
]
] |
[
true,
true,
true
] |
Cu16In16S32
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 64
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__WZ_derived__21__Mode_38_38_2_0.01_0"
] | null |
data/MD/3228/MD_1038447957270255956023228.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "4", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "10384479572702559560232285460498261955924585976477938599267749164258684051069613314858518070612648722197577901383867365405843587272973885433616416199591218", "id": "MD_1038447957270255956023228"}
|
PO_4921665535166996710113409
|
4921665535166996710113409094565340168363957494364874588389100176885315595639169449576590847291403942936302151792806454622529252304216649340359428621437203
| 2025-04-16T18:06:57
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -161.224381
|
[
[
0,
-0.022424,
0.00365
],
[
0,
0.022424,
0.00365
],
[
-0.022424,
0,
-0.00365
],
[
0.022424,
0,
-0.00365
],
[
0,
0.015908,
-0.003213
],
[
0,
0.016335,
-0.002886
],
[
0,
-0.015908,
-0.003213
],
[
0,
-0.016335,
-0.002886
],
[
0.016335,
0,
0.002886
],
[
0.015908,
0,
0.003213
],
[
-0.016335,
0,
0.002886
],
[
-0.015908,
0,
0.003213
],
[
0,
0,
0.024431
],
[
0,
0,
0.023794
],
[
0,
0,
-0.023794
],
[
0,
0,
-0.024431
],
[
0,
0.002318,
0.004173
],
[
0,
0.00219,
0.003761
],
[
0,
-0.002318,
0.004173
],
[
0,
-0.00219,
0.003761
],
[
0.00219,
0,
-0.003761
],
[
0.002318,
0,
-0.004173
],
[
-0.00219,
0,
-0.003761
],
[
-0.002318,
0,
-0.004173
],
[
0,
-0.004459,
0.000428
],
[
0,
-0.00389,
0.001193
],
[
0,
0.004459,
0.000428
],
[
0,
0.00389,
0.001193
],
[
-0.00389,
0,
-0.001193
],
[
-0.004459,
0,
-0.000428
],
[
0.00389,
0,
-0.001193
],
[
0.004459,
0,
-0.000428
],
[
0,
0.000587,
-0.001975
],
[
0,
0.001111,
-0.001618
],
[
0,
-0.000587,
-0.001975
],
[
0,
-0.001111,
-0.001618
],
[
0.001111,
0,
0.001618
],
[
0.000587,
0,
0.001975
],
[
-0.001111,
0,
0.001618
],
[
-0.000587,
0,
0.001975
]
] |
[
[
0.023594652118393962,
0,
0
],
[
0,
0.023594652118393962,
0
],
[
0,
0,
0.023383551796738337
]
] | false
| null | null | null | null | null | 0.024431
| 0.010135
| null |
CO_7259474218267153811736582
|
7259474218267153811736582064025365681563727357643576356242950496802424193871568900101651756855097647978790447609687214570614057761557504111476461212091938
|
12960028253377083475370102941130467604047273684738633967257033343361994748722772539849043910097976422537180152795239055682703577910662951853522181243221074
|
[
[
7.62091,
0,
0
],
[
0,
7.62091,
0
],
[
-3.810455,
-3.810455,
16.17005
]
] |
[
[
3.81045,
-3.80828,
16.16971
],
[
3.81045,
-0.00218,
16.16971
],
[
1.90741,
-1.90523,
8.08537
],
[
5.7135,
-1.90523,
8.08537
],
[
0,
-0.17435,
10.77566
],
[
3.81045,
3.98169,
5.39497
],
[
0,
3.98481,
10.77566
],
[
3.81045,
-0.17123,
5.39497
],
[
5.88691,
1.90523,
2.69005
],
[
-2.07958,
1.90523,
13.47941
],
[
1.734,
1.90523,
2.69005
],
[
2.07958,
1.90523,
13.47941
],
[
0,
1.90523,
6.61087
],
[
3.81046,
1.90523,
9.55448
],
[
0,
-1.90523,
14.70059
],
[
3.81045,
5.71568,
1.47415
],
[
0,
-0.06204,
8.13157
],
[
3.81046,
3.87098,
8.03584
],
[
0,
3.8725,
8.13157
],
[
3.81046,
-0.06052,
8.03584
],
[
5.7762,
1.90523,
0.04918
],
[
-1.96727,
1.90523,
16.1235
],
[
1.84471,
1.90523,
0.04918
],
[
1.96727,
1.90523,
16.1235
],
[
0,
0.02194,
2.57819
],
[
3.81046,
3.79133,
13.59127
],
[
0,
3.78851,
2.57819
],
[
3.81046,
0.01913,
13.59127
],
[
1.8861,
-1.90523,
10.6638
],
[
1.92717,
5.71568,
5.50683
],
[
-1.8861,
-1.90523,
10.6638
],
[
5.69374,
5.71568,
5.50683
],
[
0,
0.19267,
13.37733
],
[
3.81045,
3.61724,
2.7939
],
[
0,
3.61778,
13.37733
],
[
3.81045,
0.19321,
2.7939
],
[
5.52247,
1.90523,
5.29113
],
[
-1.71256,
1.90523,
10.87775
],
[
2.09844,
1.90523,
5.29113
],
[
1.71256,
1.90523,
10.87775
]
] |
[
true,
true,
true
] |
In16S24
|
In2S3
|
A3B2
|
[
"In",
"S"
] |
[
0.4,
0.6
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 40
| 2
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__In2S3__Mode_78_78_2_0.01_0"
] | null |
data/MD/8406/MD_1130814906764041267128406.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "2", "NELMIN": "4", "!ISIF": "2", "ENCUT": "550", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Accurate", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LASPH": ".TRUE.", "NELM": "150"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE S 06Sep2000"]}, "hash": "11308149067640412671284063460179380331444901446315182481543995163399893619407684037236590485777661006134287450066827552909984715637179003271410440647103464", "id": "MD_1130814906764041267128406"}
|
PO_4938413980535387243354911
|
4938413980535387243354911694849051022577014985514717610223717572917029717860070451014261714596343195722337701520250491400869476696837188480008959302361427
| 2025-04-16T21:44:51
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -119.50503
|
[
[
-0.010859,
-0.002731,
0.014776
],
[
-0.007808,
-0.002516,
-0.011363
],
[
0.011015,
0.001303,
-0.000572
],
[
-0.003321,
0.010819,
-0.010145
],
[
0.012341,
-0.007288,
-0.004442
],
[
-0.004293,
-0.006697,
-0.002116
],
[
-0.007676,
-0.000445,
0.007942
],
[
0.01137,
0.000073,
0.005681
],
[
0.001419,
0.003856,
0.011706
],
[
-0.01677,
0.002205,
-0.004676
],
[
0.009856,
-0.001203,
-0.005808
],
[
-0.002194,
-0.011164,
-0.012264
],
[
0.016321,
0.007874,
0.006541
],
[
-0.006931,
0.000288,
0.009788
],
[
-0.002066,
0.00715,
-0.002563
],
[
-0.000627,
0.000365,
-0.003207
],
[
0.000369,
0.000028,
-0.000603
],
[
0.000536,
0.000429,
0.001234
],
[
0.001443,
0.000939,
0.000213
],
[
-0.000333,
0.000692,
0.000382
],
[
-0.000401,
-0.002119,
0.002307
],
[
-0.000275,
0.000939,
0.000072
],
[
-0.000395,
0.001509,
-0.000966
],
[
0.00015,
-0.002459,
0.000774
],
[
-0.000454,
0.001055,
-0.001425
],
[
-0.002214,
0.000785,
-0.000263
],
[
0.000775,
-0.00061,
-0.000386
],
[
-0.001576,
-0.000883,
0.00007
],
[
0.001463,
-0.001378,
-0.002118
],
[
0.001209,
-0.000746,
-0.001611
],
[
0.000301,
0.000453,
0.001546
],
[
-0.000374,
-0.000526,
0.001499
]
] |
[
[
0.0175737616155833,
4.868377118188941e-7,
0.000019417334890622815
],
[
4.868377118188941e-7,
0.017553383088287293,
0.00008349266757694035
],
[
0.000019417334890622815,
0.00008349266757694035,
0.017826505286126816
]
] | false
| null | null | null | null | null | 0.019266
| 0.007348
| null |
CO_1016095413948410936763139
|
10160954139484109367631391789967581864444102892434710547118968895526906066071185359788525733288074181306827071383194663077162312199882940490131136128485378
|
6775709509159863821051233501675163034084629536441764105003699501407191171777497549725426049648297198383285926363949195586999409044841764614453966078250934
|
[
[
6.425075,
0,
0
],
[
0,
7.803467,
0
],
[
0,
-3.861787,
13.550027
]
] |
[
[
0.00912,
2.95141,
6.1623
],
[
0.00607,
0.96338,
2.77863
],
[
0.01157,
4.9234,
9.55657
],
[
3.22026,
0.97524,
7.33669
],
[
3.22415,
-0.99659,
3.9432
],
[
0.01029,
-0.93194,
12.94464
],
[
3.21799,
2.96508,
10.72209
],
[
3.22073,
4.86199,
0.55475
],
[
0.01592,
-0.94963,
6.17629
],
[
0.01322,
4.87123,
2.79325
],
[
0.00178,
1.02534,
9.56312
],
[
3.22936,
4.88333,
7.32958
],
[
3.21403,
2.90157,
3.94462
],
[
3.22257,
-0.94097,
10.71014
],
[
6.4232,
2.9603,
12.95175
],
[
3.21193,
0.97016,
0.55629
],
[
0.93054,
5.0105,
7.23713
],
[
0.71618,
0.88276,
7.3778
],
[
0.72046,
-1.09803,
3.99427
],
[
4.14341,
-1.08242,
6.26263
],
[
0.92341,
3.03161,
3.84091
],
[
0.9246,
-0.81236,
10.62483
],
[
3.92962,
3.047,
6.12689
],
[
4.13719,
4.73959,
2.87471
],
[
4.13484,
0.8968,
9.659
],
[
3.92809,
1.07997,
2.7381
],
[
3.93313,
5.02788,
9.50917
],
[
0.71458,
2.84914,
10.76619
],
[
0.71795,
4.99699,
0.6076
],
[
0.91731,
0.85401,
0.45605
],
[
4.1285,
3.07646,
13.0454
],
[
3.93176,
-1.06779,
12.89419
]
] |
[
true,
true,
true
] |
Cu8In8S16
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 32
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__WZ_derived__1__Mode_55_55_2_0.01_0"
] | null |
data/MD/9123/MD_4532401826319055310309123.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "8", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "4532401826319055310309123644974907088283637412007226816361318969016775652611585469449390622099054169159076688900297121343980741180700076665180565401993691", "id": "MD_4532401826319055310309123"}
|
PO_4915497915613954407757467
|
49154979156139544077574671452122552207097535519314711013549935142181886315656871070598903028054465701992602431412263208539278828743993740420740826145268
| 2025-04-17T18:06:06
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -179.442611
|
[
[
-0.001587,
0.00543,
-0.001025
],
[
-0.004475,
-0.019769,
0.004149
],
[
-0.000911,
-0.017436,
0.003941
],
[
0.005922,
0.037102,
-0.003726
],
[
-0.004245,
0.00706,
0.000135
],
[
-0.003129,
0.005594,
-0.002955
],
[
-0.00077,
-0.03717,
0.00352
],
[
0.002076,
-0.021921,
0.00113
],
[
-0.005152,
0.040449,
0.000435
],
[
0.000383,
0.021363,
-0.000818
],
[
0.000604,
-0.028537,
0.00068
],
[
-0.001262,
-0.031684,
-0.001393
],
[
-0.001288,
-0.000371,
-0.000811
],
[
0.000259,
0.001835,
0.000699
],
[
0.001918,
-0.003887,
0.000284
],
[
-0.000197,
-0.000786,
0.000703
],
[
0.000022,
0.006955,
0.000924
],
[
0.000297,
0.002712,
-0.000503
],
[
-0.000483,
-0.010208,
-0.000539
],
[
-0.000378,
-0.003212,
-0.001218
],
[
0.000305,
0.008042,
0.001027
],
[
-0.000704,
0.006465,
-0.000128
],
[
-0.00256,
-0.003744,
0.000047
],
[
0.001834,
-0.003114,
-0.000332
],
[
0.009119,
0.003852,
0.005038
],
[
0.006929,
0.012748,
0.00277
],
[
-0.020226,
-0.002454,
-0.002273
],
[
-0.005927,
0.01719,
-0.005555
],
[
-0.007298,
0.003224,
-0.00031
],
[
0.012567,
-0.006933,
-0.006646
],
[
0.005341,
-0.006545,
-0.003994
],
[
0.03223,
-0.006757,
0.004401
],
[
-0.00385,
-0.006536,
0.006179
],
[
0.004481,
-0.004546,
-0.002511
],
[
-0.036978,
-0.002481,
-0.004662
],
[
-0.026643,
0.00089,
0.001642
],
[
0.018091,
0.004876,
-0.003636
],
[
0.00294,
0.004525,
0.003244
],
[
0.025687,
-0.001774,
-0.003035
],
[
0.043126,
-0.001723,
0.003759
],
[
-0.01786,
-0.001839,
0.000715
],
[
-0.019372,
0.002275,
0.002987
],
[
-0.027711,
-0.008391,
-0.004317
],
[
-0.017826,
-0.003509,
-0.000221
],
[
0.017128,
-0.000978,
-0.003924
],
[
0.019782,
-0.001725,
0.004641
],
[
-0.001856,
0.021291,
-0.000803
],
[
0.001646,
0.024148,
0.002281
]
] |
[
[
0.01778144159023794,
-0.000006154127998120893,
0.000040476186681352936
],
[
-0.000006154127998120893,
0.017975758493854063,
0.000026632519440143864
],
[
0.000040476186681352936,
0.000026632519440143864,
0.018389114918733934
]
] | false
| null | null | null | null | null | 0.043324
| 0.016883
| null |
CO_1105811026161105123119789
|
11058110261611051231197897261851797015211264171738166906257780000683811946288171292968206654053408227266883134091022597709807375721056206866864370203326290
|
10573803464979121126777172713402295571411582736047314454520951072491549946337996445598245620060337866033224528637687600321957623218657013502031823493249391
|
[
[
5.508083,
0,
0
],
[
0,
5.54382,
0
],
[
-2.753451,
-2.771397,
33.34578
]
] |
[
[
-0.00045,
2.76923,
30.59965
],
[
2.75198,
2.76961,
0.03481
],
[
-0.00211,
2.77016,
2.80863
],
[
-0.00253,
-0.00317,
5.58595
],
[
0.00021,
-0.00298,
27.81841
],
[
2.75436,
-0.00358,
25.04433
],
[
-0.00226,
2.77067,
8.36901
],
[
2.75499,
2.769,
22.26742
],
[
-0.00109,
-0.0036,
11.15271
],
[
2.75487,
-0.00404,
19.48034
],
[
-0.00056,
2.76989,
13.93008
],
[
2.75386,
2.76951,
16.70283
],
[
-0.00189,
-0.00221,
0.03087
],
[
2.75302,
-0.00149,
30.60032
],
[
2.75373,
-0.0013,
2.81393
],
[
2.75591,
2.76984,
27.82323
],
[
2.75069,
2.77036,
5.59536
],
[
0.00058,
2.76882,
25.04063
],
[
2.75152,
-0.00159,
8.3703
],
[
0.00056,
-0.00228,
22.26008
],
[
2.75462,
2.7697,
11.14404
],
[
0.00253,
2.7689,
19.48835
],
[
2.75304,
-0.00142,
13.92476
],
[
-0.00043,
-0.00301,
16.70956
],
[
1.54628,
-1.3853,
31.98941
],
[
4.1283,
4.32865,
1.42141
],
[
-1.54748,
1.3818,
31.99032
],
[
1.37548,
1.20746,
1.42277
],
[
-1.54779,
-1.38505,
29.21016
],
[
1.5467,
1.38171,
29.2097
],
[
1.54672,
4.15225,
4.19997
],
[
3.95352,
1.38975,
4.20034
],
[
-1.37682,
1.55782,
26.4307
],
[
1.37706,
-1.5629,
26.43206
],
[
1.54635,
1.38228,
6.98036
],
[
3.9628,
4.15742,
6.97997
],
[
1.20339,
1.37862,
23.65414
],
[
-1.20406,
-1.3853,
23.65336
],
[
1.54131,
4.15632,
9.75924
],
[
3.95745,
1.38181,
9.75847
],
[
1.21251,
-1.38864,
20.87452
],
[
-1.20742,
1.38262,
20.87327
],
[
1.55101,
1.38889,
12.53857
],
[
3.95952,
4.15119,
12.5393
],
[
1.20361,
1.3867,
18.09466
],
[
-1.2061,
-1.39425,
18.09398
],
[
1.37685,
-1.21602,
15.31673
],
[
4.13095,
1.20575,
15.31646
]
] |
[
true,
true,
true
] |
Cu12In12S24
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__ZB_derived_2__19__Mode_30_30_2_0.01_0"
] | null |
data/MD/9123/MD_4532401826319055310309123.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "8", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "4532401826319055310309123644974907088283637412007226816361318969016775652611585469449390622099054169159076688900297121343980741180700076665180565401993691", "id": "MD_4532401826319055310309123"}
|
PO_4914191886794811112067004
|
491419188679481111206700429719478211920756464889589435522809276296660100386603762071880517234010207272939678743751844401117773146986451817683838405402646
| 2025-04-16T20:31:48
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -164.647138
|
[
[
-0.000781,
0.001854,
-0.000198
],
[
-0.001398,
-0.000515,
0.001728
],
[
-0.000407,
-0.000682,
0.001719
],
[
0.000036,
0.000782,
-0.001449
],
[
-0.000105,
-0.000827,
0.001611
],
[
0.000245,
0.000055,
-0.002731
],
[
-0.000194,
-0.000394,
0.000043
],
[
0.000988,
0.000027,
-0.003795
],
[
-0.000414,
0.000734,
-0.001566
],
[
-0.000448,
0.000366,
-0.003021
],
[
-0.000475,
-0.001929,
0.003737
],
[
-0.000162,
0.003033,
0.002311
],
[
-0.005303,
-0.000711,
0.00553
],
[
0.002264,
0.001234,
0.000649
],
[
0.002074,
-0.001118,
0.003576
],
[
0.001141,
-0.001842,
-0.001052
],
[
0.002042,
0.000436,
0.002539
],
[
0.001789,
0.000301,
0.00058
],
[
-0.000739,
-0.000726,
-0.000987
],
[
-0.004364,
-0.000839,
-0.000541
],
[
0.001083,
-0.00127,
0.001585
],
[
-0.002298,
0.000013,
0.000634
],
[
-0.001818,
0.002384,
0.000847
],
[
-0.000404,
-0.001895,
0.000919
],
[
0.001371,
-0.001652,
-0.000659
],
[
0.000035,
0.003036,
-0.000706
],
[
-0.001901,
0.000472,
0.001963
],
[
0.001747,
-0.000218,
0.000925
],
[
0.000212,
0.002311,
-0.001681
],
[
0.002284,
-0.001679,
-0.001251
],
[
0.002089,
-0.001551,
0.000821
],
[
-0.00025,
0.000942,
0.000388
],
[
-0.001542,
0.002004,
-0.001145
],
[
0.00284,
-0.002185,
-0.001464
],
[
0.001021,
0.001328,
-0.001021
],
[
0.000611,
-0.001428,
-0.001023
],
[
0.001143,
-0.001886,
-0.002715
],
[
-0.001597,
0.002794,
-0.001514
],
[
-0.002162,
0.00018,
-0.00233
],
[
0.001746,
-0.000938,
-0.001257
]
] |
[
[
-0.00013590261970698207,
-0.00001007379572917558,
-0.000001816279155632028
],
[
-0.00001007379572917558,
-0.00013914820445244135,
0.00000691559211147865
],
[
-0.000001816279155632028,
0.00000691559211147865,
-0.000016103093544778807
]
] | false
| null | null | null | null | null | 0.007695
| 0.002767
| null |
CO_3805130445969002963483579
|
3805130445969002963483579924468656224956113780683917001261014229061674625105786720462176814698975830413923497379404989924588029158540157065198629251096450
|
13162667267655082740731023902803744314871308127145080790207725088350285927669494620026266065882737574322827743214024174512744859489454203813885993523084059
|
[
[
5.605405327,
0.000280581,
0.000052701
],
[
0.000282235,
5.590963714,
-0.000394068
],
[
-0.00108801,
-0.001857049,
28.174111109
]
] |
[
[
5.59231,
2.79178,
25.37868
],
[
2.79231,
2.79631,
0.01561
],
[
2.79214,
0.00201,
2.83312
],
[
2.78802,
2.79228,
22.55449
],
[
2.78991,
2.7979,
5.65212
],
[
5.59061,
2.79439,
19.73941
],
[
5.59149,
2.79672,
8.47099
],
[
5.59041,
-0.00073,
16.92696
],
[
2.78907,
2.79496,
11.29456
],
[
2.78921,
-0.00035,
14.11053
],
[
5.59495,
0.00259,
0.01353
],
[
2.79042,
5.58556,
25.36793
],
[
5.59885,
2.79738,
2.82935
],
[
5.59009,
5.58729,
22.56103
],
[
5.5906,
0.00218,
5.64782
],
[
2.78717,
-0.00039,
19.74565
],
[
2.78766,
0.00065,
8.46812
],
[
5.59008,
0.00038,
11.28502
],
[
2.79012,
2.79569,
16.92543
],
[
5.59591,
2.7956,
14.10671
],
[
1.21399,
4.19311,
1.4213
],
[
4.37128,
1.40175,
1.42265
],
[
1.39484,
1.21672,
26.78232
],
[
4.18869,
4.37059,
26.78265
],
[
1.3865,
4.36291,
23.96582
],
[
4.19004,
1.22232,
23.96628
],
[
4.36949,
4.18993,
4.2415
],
[
1.21269,
1.40177,
4.24314
],
[
1.38062,
1.21743,
21.1501
],
[
4.19253,
4.36919,
21.14926
],
[
1.38831,
4.37228,
7.05828
],
[
4.18801,
1.2212,
7.05927
],
[
1.56774,
4.1925,
18.33455
],
[
4.00764,
1.39612,
18.33514
],
[
1.39086,
1.22176,
9.88146
],
[
4.18472,
4.37016,
9.88093
],
[
1.38711,
1.57758,
15.51878
],
[
4.19163,
4.01115,
15.51673
],
[
4.37131,
1.39644,
12.7003
],
[
1.20711,
4.19586,
12.69838
]
] |
[
true,
true,
true
] |
Cu10In10S20
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 40
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Formation_energy_and_XRD__ZB_derived_2__206_0"
] | null |
data/MD/9629/MD_1098643939914459677119629.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "NSW": "100", "EDIFFG": "-0.01", "PREC": "Accurate", "SIGMA": "0.01", "NPAR": "2", "KPAR": "4", "NELMIN": "4", "ISIF": "3", "ENCUT": "350", "IBRION": "1", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-6", "NELM": "100"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme \nAuto ! fully automatic\n 55 ! length (R_k)\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "10986439399144596771196297358951304860327517378452425124844490340549137543638645927326260625370494055955744549033400856197930111840113090447473953414644141", "id": "MD_1098643939914459677119629"}
|
PO_4914524898184260837519718
|
4914524898184260837519718558765945908459089879713625488128364684448890312007235515445603601369996321357827841374013941008180257471257621592119116944063824
| 2025-04-17T17:35:57
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -179.442922
|
[
[
0.000818,
0.002718,
-0.004455
],
[
0.000388,
-0.003618,
-0.005668
],
[
-0.002653,
-0.0077,
0.012392
],
[
0.002347,
0.014232,
-0.016186
],
[
-0.00041,
-0.000677,
0.012462
],
[
-0.001799,
0.002159,
-0.01593
],
[
0.000385,
-0.017186,
0.015028
],
[
0.000193,
-0.004436,
0.015172
],
[
-0.001536,
0.013949,
-0.010632
],
[
-0.000174,
0.005697,
-0.010371
],
[
0.002781,
-0.007695,
0.00361
],
[
-0.001166,
-0.004836,
0.003473
],
[
0.000552,
0.004554,
-0.004078
],
[
-0.001526,
-0.002031,
-0.003705
],
[
0.002347,
0.008043,
0.011554
],
[
0.000917,
0.00066,
0.010631
],
[
-0.003209,
-0.013137,
-0.014421
],
[
0.000985,
-0.001868,
-0.013488
],
[
-0.000854,
0.015936,
0.013368
],
[
-0.000762,
0.004757,
0.012833
],
[
0.002731,
-0.013045,
-0.009495
],
[
0.000349,
-0.004973,
-0.009449
],
[
-0.002014,
0.008421,
0.004003
],
[
-0.000327,
0.005505,
0.003653
],
[
0.000499,
-0.000102,
-0.0016
],
[
0.000177,
-0.002079,
0.001242
],
[
0.000492,
-0.000147,
-0.001677
],
[
0.000291,
-0.000405,
0.001104
],
[
-0.000889,
0.000285,
0.001368
],
[
0.000776,
0.000159,
0.001079
],
[
0.000424,
-0.000084,
-0.00044
],
[
-0.002452,
-0.000118,
-0.000543
],
[
-0.000131,
-0.001291,
-0.000337
],
[
0.000038,
0.001278,
-0.000396
],
[
0.000363,
-0.000038,
-0.000431
],
[
0.003757,
-0.000337,
-0.00018
],
[
-0.002125,
0.000477,
-0.000065
],
[
0.000784,
0.000083,
-0.000403
],
[
-0.000269,
-0.000531,
0.000594
],
[
-0.002605,
-0.000279,
0.000668
],
[
0.001715,
0.000322,
0.000791
],
[
-0.000693,
0.000138,
0.000623
],
[
0.000913,
-0.000074,
-0.000848
],
[
0.002063,
-0.000082,
-0.001238
],
[
-0.001286,
-0.000304,
-0.001052
],
[
-0.000083,
-0.000169,
-0.000699
],
[
-0.000074,
-0.001067,
0.000981
],
[
-0.000049,
-0.001064,
0.001157
]
] |
[
[
0.0178032556646329,
-0.000001204611261295469,
-0.000006503652509170356
],
[
-0.000001204611261295469,
0.01797741873528155,
0.00001141572019124048
],
[
-0.000006503652509170356,
0.00001141572019124048,
0.01839209836009611
]
] | false
| null | null | null | null | null | 0.022833
| 0.007204
| null |
CO_7879756105781569141654704
|
787975610578156914165470478617407884011214968535330548876562039445747495134267371721514564450554859006532857178387259065111593043444751442381861864950273
|
8114607031455758617386120075802322400449830907252224407061365648283182542648343243422961278805496574790333454589091997252158271080206158148577147067460013
|
[
[
5.508083,
0,
0
],
[
0,
5.54382,
0
],
[
-2.753451,
-2.771397,
33.34578
]
] |
[
[
-0.00056,
2.76909,
30.60004
],
[
2.75181,
2.76945,
0.03545
],
[
-0.00185,
2.77046,
2.80752
],
[
-0.0026,
-0.00365,
5.58744
],
[
0.00014,
-0.00273,
27.8172
],
[
2.75442,
-0.00365,
25.04582
],
[
-0.0023,
2.7714,
8.3676
],
[
2.75502,
2.76889,
22.26593
],
[
-0.00102,
-0.00397,
11.15378
],
[
2.75491,
-0.00406,
19.48137
],
[
-0.00081,
2.76992,
13.92972
],
[
2.75394,
2.76919,
16.70245
],
[
-0.00204,
5.5408,
0.03153
],
[
2.7532,
-0.00099,
30.60099
],
[
2.75344,
-0.00292,
2.81192
],
[
2.75576,
2.76971,
27.82143
],
[
2.75118,
2.77303,
5.59792
],
[
0.00037,
2.76932,
25.04301
],
[
2.75159,
-0.00494,
8.36789
],
[
0.00057,
-0.00321,
22.25771
],
[
2.75417,
2.77238,
11.14583
],
[
0.00243,
2.77011,
19.49009
],
[
2.7532,
-0.00304,
13.92405
],
[
-0.00032,
-0.0042,
16.70889
],
[
1.54693,
-1.38489,
31.99037
],
[
4.12889,
4.33043,
1.42121
],
[
-1.54948,
1.38161,
31.99063
],
[
1.3749,
1.20909,
1.42191
],
[
-1.54815,
-1.38476,
29.20973
],
[
1.54762,
1.38105,
29.20868
],
[
1.54716,
4.15169,
4.19974
],
[
3.95735,
1.38922,
4.201
],
[
-1.37714,
1.55764,
26.43139
],
[
1.37742,
-1.56377,
26.43202
],
[
1.54292,
1.38204,
6.98003
],
[
3.95917,
4.15754,
6.98017
],
[
1.20573,
1.37895,
23.65378
],
[
-1.20414,
-1.38487,
23.65372
],
[
1.54376,
4.15621,
9.75877
],
[
3.96241,
1.38169,
9.75859
],
[
1.21025,
-1.3888,
20.87439
],
[
-1.20889,
1.38283,
20.87329
],
[
1.54828,
1.3882,
12.53844
],
[
3.9572,
4.15099,
12.53976
],
[
1.20566,
1.38671,
18.09471
],
[
-1.2043,
-1.39437,
18.09473
],
[
1.37671,
-1.21373,
15.31627
],
[
4.13112,
1.20831,
15.31622
]
] |
[
true,
true,
true
] |
Cu12In12S24
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__ZB_derived_2__19__Mode_75_75_2_0.01_0"
] | null |
data/MD/9123/MD_4532401826319055310309123.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "8", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "4532401826319055310309123644974907088283637412007226816361318969016775652611585469449390622099054169159076688900297121343980741180700076665180565401993691", "id": "MD_4532401826319055310309123"}
|
PO_4923216005459948488169317
|
49232160054599484881693173654488868896053516296796092624885782439761225770046460501119217198222357773167822504616820970930734809059731967993596034934189
| 2025-04-16T21:23:51
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -239.022496
|
[
[
0.005223,
0.004556,
0.005777
],
[
-0.007686,
-0.018198,
0.007313
],
[
0.01111,
0.0119,
-0.000506
],
[
0.011407,
-0.02336,
0.001355
],
[
-0.009347,
0.009179,
0.02168
],
[
-0.010862,
-0.022459,
0.001064
],
[
-0.010013,
0.010894,
-0.000917
],
[
-0.003057,
-0.002896,
-0.016465
],
[
0.001014,
-0.002308,
-0.019894
],
[
-0.005492,
0.004256,
0.006855
],
[
-0.005226,
0.005554,
0.025607
],
[
0.008863,
0.009767,
0.020516
],
[
0.004755,
0.006628,
0.025343
],
[
0.007552,
-0.0176,
0.006897
],
[
-0.003117,
-0.002262,
-0.018129
],
[
0.001498,
-0.002723,
-0.017085
],
[
-0.000288,
0.00175,
0.000383
],
[
0.000438,
-0.000335,
-0.000779
],
[
-0.001895,
-0.000476,
-0.000849
],
[
-0.000938,
-0.000227,
0.00154
],
[
0.004809,
0.00048,
-0.001898
],
[
0.000163,
-0.000963,
-0.00092
],
[
0.003622,
0.000709,
0.000992
],
[
-0.003575,
0.000465,
-0.000008
],
[
0.002031,
-0.000142,
0.000719
],
[
0.001295,
0.001287,
0.000329
],
[
-0.003957,
-0.000157,
-0.002715
],
[
-0.004413,
0.000594,
-0.001195
],
[
0.003365,
-0.000409,
-0.002761
],
[
0.001312,
-0.000184,
-0.000755
],
[
-0.003723,
0.000434,
0.000706
],
[
0.003545,
0.000664,
0.000054
],
[
0.001052,
-0.017536,
-0.009875
],
[
-0.015171,
0.008219,
-0.003241
],
[
-0.006039,
0.013011,
-0.011324
],
[
-0.006706,
0.015574,
0.000869
],
[
-0.005598,
0.009561,
0.008486
],
[
0.001003,
-0.001398,
-0.00172
],
[
0.010358,
0.012124,
-0.011373
],
[
-0.000444,
-0.002082,
-0.001908
],
[
0.015194,
-0.032973,
-0.001072
],
[
0.01172,
0.017621,
-0.002196
],
[
-0.025401,
-0.009755,
0.008176
],
[
0.025839,
-0.008936,
0.007487
],
[
0.01169,
0.012709,
0.010813
],
[
0.010693,
-0.011199,
-0.001816
],
[
0.015829,
0.008993,
-0.003691
],
[
-0.018405,
-0.011839,
-0.016098
],
[
-0.00834,
0.010858,
-0.010153
],
[
0.007044,
0.015981,
0.000332
],
[
0.000067,
-0.018065,
-0.009188
],
[
-0.009955,
0.014364,
0.009105
],
[
0.003271,
0.012222,
-0.004075
],
[
-0.015512,
-0.018413,
0.003398
],
[
0.006176,
0.012894,
-0.010708
],
[
0.014339,
-0.01753,
0.003382
],
[
0.00489,
0.010065,
0.008168
],
[
-0.003877,
0.012067,
-0.004208
],
[
-0.011962,
0.017797,
-0.001951
],
[
-0.015481,
-0.032335,
-0.00062
],
[
0.010218,
0.015168,
0.009176
],
[
0.017679,
-0.012423,
-0.015769
],
[
-0.010227,
-0.010242,
-0.000852
],
[
-0.012356,
0.011079,
0.010189
]
] |
[
[
0.0173237704505643,
-0.000016596172765723584,
-0.00001856224814037681
],
[
-0.000016596172765723584,
0.017209213792067836,
0.0001904596509763276
],
[
-0.00001856224814037681,
0.0001904596509763276,
0.017394492990469683
]
] | false
| null | null | null | null | null | 0.036321
| 0.015504
| null |
CO_3794838534483913223290213
|
3794838534483913223290213726269493426204035871732196910311459065101568954999097426089385526361495342012563846835709930566163659063365263694080417538126519
|
4590624688138096770558833376914541978500383044174717200929780960925088213996596194184118391516573642665207435737652455327729347655875558859796191728139533
|
[
[
6.425897,
0,
0
],
[
0,
7.80467,
0
],
[
0,
0.06148,
27.111622
]
] |
[
[
6.42559,
2.97555,
23.1241
],
[
6.41738,
0.98761,
19.73406
],
[
0.00414,
4.9506,
26.51749
],
[
3.21455,
0.99581,
24.28861
],
[
3.21355,
6.8301,
20.8963
],
[
0.00464,
6.86228,
2.79502
],
[
3.21857,
2.90912,
0.56499
],
[
3.20727,
4.88727,
17.50951
],
[
6.41869,
2.95439,
16.34394
],
[
3.21558,
4.88254,
3.95931
],
[
3.20585,
6.86173,
14.12709
],
[
0.00477,
1.02967,
6.18461
],
[
6.4191,
0.99924,
12.95414
],
[
3.20894,
6.87127,
7.34824
],
[
3.20802,
4.90671,
10.73922
],
[
6.42314,
2.97163,
9.57402
],
[
0.00584,
6.87815,
23.13329
],
[
0.00958,
1.05082,
26.5212
],
[
6.41909,
4.89115,
19.7443
],
[
3.21904,
4.89819,
24.28056
],
[
3.2024,
2.92573,
20.90023
],
[
3.22218,
6.80979,
0.5625
],
[
6.40931,
6.85008,
16.35668
],
[
3.19445,
0.99383,
17.50609
],
[
0.00957,
2.95717,
2.80039
],
[
3.22442,
0.98043,
3.94884
],
[
6.40638,
4.9115,
12.9689
],
[
6.42081,
4.93427,
6.18542
],
[
3.19461,
2.94957,
14.11459
],
[
3.21134,
2.96473,
7.33956
],
[
3.19672,
1.01132,
10.72556
],
[
6.41096,
6.86203,
9.57445
],
[
0.92124,
5.03718,
24.19705
],
[
0.71241,
0.90457,
24.33464
],
[
0.70884,
6.72722,
20.94819
],
[
4.13454,
6.73874,
23.21605
],
[
0.91003,
3.05404,
20.79886
],
[
0.92402,
6.95113,
0.47525
],
[
3.92064,
3.06622,
23.08123
],
[
4.13708,
0.90878,
26.60789
],
[
4.12138,
4.76434,
19.82875
],
[
3.91279,
1.10162,
19.69099
],
[
3.92859,
5.04299,
26.46683
],
[
0.71236,
2.81875,
0.61328
],
[
0.70256,
5.01932,
17.55866
],
[
0.90025,
0.88219,
17.41056
],
[
3.92529,
6.9518,
2.74857
],
[
4.11704,
6.96585,
16.45244
],
[
0.71193,
4.78855,
4.00376
],
[
0.92494,
1.11596,
3.86578
],
[
4.13718,
2.82496,
2.88633
],
[
3.91524,
2.81874,
16.29545
],
[
0.70077,
6.73791,
14.17384
],
[
0.9025,
3.07526,
14.01978
],
[
3.92531,
1.1286,
6.13575
],
[
4.1127,
4.78874,
13.06271
],
[
4.12637,
4.80196,
6.28303
],
[
3.91474,
1.12105,
12.90939
],
[
0.70649,
6.75566,
7.39148
],
[
0.91575,
3.10023,
7.25488
],
[
0.70266,
5.03732,
10.78667
],
[
0.90205,
0.89421,
10.63276
],
[
4.11809,
6.98043,
9.67265
],
[
3.92044,
2.83904,
9.52323
]
] |
[
true,
true,
true
] |
Cu16In16S32
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 64
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__WZ_derived__21__Mode_23_23_2_0.01_0"
] | null |
data/MD/3228/MD_1038447957270255956023228.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "4", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "10384479572702559560232285460498261955924585976477938599267749164258684051069613314858518070612648722197577901383867365405843587272973885433616416199591218", "id": "MD_1038447957270255956023228"}
|
PO_1002628912627400570906120
|
10026289126274005709061200892310505929632414192833137961993844541537340679501785879004619380493761835511415404461091667321729909677456403404486015207384779
| 2025-04-16T22:04:30
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -119.637699
|
[
[
-0.003128,
-0.019475,
0.004163
],
[
0.009147,
0.002571,
0.002492
],
[
-0.00489,
0.016,
-0.005414
],
[
0.000466,
-0.007072,
-0.000342
],
[
-0.006771,
-0.016051,
0.004373
],
[
0.004418,
-0.000631,
-0.004836
],
[
0.000559,
0.007323,
0.007875
],
[
-0.006482,
0.01665,
-0.006763
],
[
0.00355,
0.018657,
0.002058
],
[
-0.009325,
-0.002467,
0.000655
],
[
0.00544,
-0.016267,
-0.004584
],
[
0.005016,
0.018679,
0.004186
],
[
0.002261,
0.009132,
-0.000688
],
[
-0.004726,
0.000441,
-0.003253
],
[
0.004767,
-0.018507,
-0.005165
],
[
0.00188,
-0.009551,
0.005637
],
[
-0.002029,
-0.000011,
-0.000616
],
[
0.001811,
0.000142,
-0.000105
],
[
-0.003513,
0.000769,
-0.000156
],
[
0.000647,
-0.000566,
0.000369
],
[
0.001451,
0.000601,
0.00131
],
[
-0.002057,
-0.000317,
-0.000279
],
[
0.001205,
-0.000673,
-0.001218
],
[
0.000223,
-0.00143,
0.000171
],
[
-0.003351,
0.000054,
0.000009
],
[
0.000943,
0.000152,
-0.000419
],
[
-0.000081,
-0.001596,
0.000757
],
[
0.000004,
0.000383,
0.000091
],
[
0.000778,
-0.000436,
-0.000999
],
[
-0.000254,
0.001314,
0.000443
],
[
0.001784,
-0.000263,
0.000533
],
[
0.000257,
0.002445,
-0.000282
]
] |
[
[
0.017504955218979563,
0.00006129161961617359,
-9.362263688824886e-8
],
[
0.00006129161961617359,
0.01772010003854876,
-0.000001591584827100231
],
[
-9.362263688824886e-8,
-0.000001591584827100231,
0.017998034439924343
]
] | false
| null | null | null | null | null | 0.020159
| 0.00785
| null |
CO_9405926608933918978539801
|
9405926608933918978539801351607962736383510076979498207716026535422919950391340300341876389830752029177953016837739481241227006262809793368717374592073598
|
479014884967634917208967118195543554377088897191577930016685048882644551397920682844730611773557976520446751840759550600758835140491329689608729371430526
|
[
[
5.509488,
0,
0
],
[
0,
5.54397,
0
],
[
0,
0,
22.242047
]
] |
[
[
0.00402,
5.53867,
5.70063
],
[
0.00262,
2.76438,
8.48612
],
[
0.00402,
5.53498,
11.27185
],
[
2.75812,
2.76519,
16.82396
],
[
0.00423,
2.76637,
14.04924
],
[
2.75794,
5.53665,
19.60756
],
[
2.75833,
2.76381,
0.14743
],
[
0.00424,
2.76258,
2.92316
],
[
2.75791,
2.76069,
5.70465
],
[
2.76019,
5.53713,
8.47867
],
[
2.75707,
2.76832,
11.25399
],
[
2.75745,
5.5332,
14.03485
],
[
0.00319,
5.5345,
16.82347
],
[
0.00461,
2.76453,
19.59981
],
[
2.75756,
5.53994,
2.92389
],
[
0.00336,
5.53865,
0.13298
],
[
3.96424,
4.14724,
4.31299
],
[
3.96737,
1.37885,
7.09363
],
[
1.55472,
1.38149,
4.31275
],
[
3.96752,
4.15497,
9.87328
],
[
1.54826,
4.14994,
7.09303
],
[
3.96423,
1.38605,
12.6544
],
[
1.54844,
1.37497,
9.87403
],
[
4.13367,
4.32587,
15.43409
],
[
1.55418,
4.14374,
12.65456
],
[
4.3062,
1.37963,
18.21362
],
[
1.38253,
1.20439,
15.43385
],
[
4.30635,
4.14528,
20.9951
],
[
1.20986,
4.14967,
18.21393
],
[
4.13757,
1.20309,
1.53266
],
[
1.20974,
1.38397,
20.99481
],
[
1.37891,
4.3244,
1.53296
]
] |
[
true,
true,
true
] |
Cu8In8S16
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 32
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__ZB_derived_1__26__Mode_52_52_2_0.01_0"
] | null |
data/MD/9123/MD_4532401826319055310309123.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "8", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "4532401826319055310309123644974907088283637412007226816361318969016775652611585469449390622099054169159076688900297121343980741180700076665180565401993691", "id": "MD_4532401826319055310309123"}
|
PO_1004562331718656591881689
|
10045623317186565918816891623886433011923459264419941273998441728911062890184246840864467598014769867638619329639394993375619571937109033133454328550038394
| 2025-04-17T17:35:57
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -82.317478
|
[
[
-0.00007,
0.002259,
0.000007
],
[
-0.00004,
0.002161,
-0.00001
],
[
-0.000003,
0.000461,
-0.000004
],
[
-0.000035,
-0.000421,
-0.000026
],
[
-0.000034,
0.001298,
0.000004
],
[
0.003018,
0.0017,
0.000013
],
[
0.001072,
0.000558,
0.000004
],
[
-0.002499,
-0.001017,
-0.000002
],
[
0.000511,
-0.000998,
0.000015
],
[
-0.001847,
-0.002199,
-0.000008
],
[
0.000665,
-0.000679,
0.002976
],
[
0.000771,
0.000067,
0.00277
],
[
0.00068,
-0.000333,
0.00404
],
[
0.001077,
-0.000775,
0.003796
],
[
-0.000628,
-0.000037,
-0.002731
],
[
-0.003876,
-0.000253,
-0.003005
],
[
0.004023,
-0.000233,
0.002986
],
[
-0.001138,
-0.000625,
-0.003808
],
[
-0.000746,
-0.000686,
-0.002995
],
[
-0.000901,
-0.00025,
-0.004024
]
] |
[
[
-0.000007140286440010448,
-4.369056388118281e-8,
0.000014898482283483337
],
[
-4.369056388118281e-8,
0.00002421081389930116,
-1.4355470989531496e-7
],
[
0.000014898482283483337,
-1.4355470989531496e-7,
-0.00009667473485080579
]
] | false
| null | null | null | null | null | 0.005015
| 0.002807
| null |
CO_2799838475303855047880142
|
2799838475303855047880142294623825566709926419450229212630547694068044638896511277756100990700790352377925839260714232659421154511398001753703919269422679
|
3688382489711071169118589687082926998897333954421843525666852892818327871779585276106958451343673678132173693011584981185797308608666725755944616362045943
|
[
[
5.576411328,
0,
0.001552192
],
[
0.001265385,
0,
-5.620935862
],
[
2.788206164,
14.088602332,
0.000776096
]
] |
[
[
2.78884,
0.01534,
-2.80969
],
[
2.78884,
11.29276,
-2.80969
],
[
2.78884,
5.6546,
-2.80969
],
[
2.78821,
2.83281,
0.00078
],
[
2.78821,
8.47688,
0.00078
],
[
5.57705,
2.84249,
-2.80892
],
[
5.57641,
0.02481,
0.00155
],
[
5.57705,
8.47174,
-2.80892
],
[
5.57641,
5.65783,
0.00155
],
[
5.57641,
11.291,
0.00155
],
[
1.22082,
4.24742,
-4.21782
],
[
1.21642,
1.42817,
-1.41095
],
[
6.79282,
9.88396,
-4.21033
],
[
6.79682,
7.06513,
-1.40352
],
[
4.36125,
1.42817,
-4.20843
],
[
6.97228,
12.7003,
-1.22173
],
[
4.18181,
12.7003,
-4.3961
],
[
4.35728,
7.06513,
-4.21431
],
[
4.35687,
4.24742,
-1.40156
],
[
4.36127,
9.88396,
-1.4075
]
] |
[
true,
true,
true
] |
Cu5In5S10
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Formation_energy_and_XRD__ZB_derived_1__4_0"
] | null |
data/MD/9629/MD_1098643939914459677119629.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "NSW": "100", "EDIFFG": "-0.01", "PREC": "Accurate", "SIGMA": "0.01", "NPAR": "2", "KPAR": "4", "NELMIN": "4", "ISIF": "3", "ENCUT": "350", "IBRION": "1", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-6", "NELM": "100"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme \nAuto ! fully automatic\n 55 ! length (R_k)\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "10986439399144596771196297358951304860327517378452425124844490340549137543638645927326260625370494055955744549033400856197930111840113090447473953414644141", "id": "MD_1098643939914459677119629"}
|
PO_1004712049344983951410139
|
10047120493449839514101393735152181088679054531165442288377226874982167158207381106749116079977762249477451794114098454809017860767769619282400554543814041
| 2025-04-16T20:50:01
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -239.022763
|
[
[
-0.000283,
-0.003618,
-0.000251
],
[
0.002892,
-0.000731,
0.000525
],
[
0.001029,
-0.000125,
0.002326
],
[
-0.001115,
-0.003711,
-0.000633
],
[
-0.001436,
0.000619,
0.002086
],
[
0.000457,
-0.001112,
0.000309
],
[
0.000183,
-0.001312,
0.000681
],
[
0.002512,
-0.001425,
0.001595
],
[
-0.001262,
-0.003357,
0.0005
],
[
-0.001106,
-0.001548,
0.001785
],
[
-0.002604,
0.000885,
0.000922
],
[
0.001031,
-0.004142,
0.001113
],
[
-0.002949,
0.000536,
0.001162
],
[
0.002067,
-0.001693,
0.000374
],
[
-0.001889,
0.000886,
0.000442
],
[
0.002514,
-0.001628,
0.001269
],
[
-0.012072,
0.002571,
-0.002179
],
[
0.01015,
-0.00483,
0.003544
],
[
0.007424,
-0.006137,
0.00606
],
[
-0.00762,
-0.012223,
0.005108
],
[
0.00727,
0.00699,
-0.005051
],
[
0.009585,
0.005111,
-0.004994
],
[
0.000151,
-0.005569,
0.005021
],
[
-0.000771,
-0.002128,
0.004304
],
[
-0.009739,
0.006439,
-0.003372
],
[
-0.008994,
-0.008029,
0.001854
],
[
-0.003243,
0.003768,
0.000075
],
[
0.006675,
-0.009563,
0.004516
],
[
-0.004208,
0.000599,
0.0041
],
[
0.010124,
0.003093,
-0.001976
],
[
-0.002199,
0.002378,
0.000957
],
[
-0.001476,
-0.002197,
-0.004303
],
[
0.012729,
-0.003343,
0.001375
],
[
0.001737,
-0.000936,
-0.002718
],
[
0.00173,
0.00346,
0.002908
],
[
0.023183,
0.01641,
-0.009102
],
[
-0.013894,
0.007611,
-0.005127
],
[
-0.016375,
0.009729,
-0.005203
],
[
0.000084,
0.005984,
0.008482
],
[
-0.015753,
-0.009187,
0.004836
],
[
-0.015219,
-0.009137,
0.005506
],
[
-0.001889,
-0.005879,
-0.006554
],
[
-0.000994,
-0.001213,
-0.004386
],
[
0.000207,
0.002399,
0.003274
],
[
-0.003483,
0.007743,
-0.009674
],
[
0.002688,
0.003246,
0.000572
],
[
0.000893,
0.00373,
0.007291
],
[
-0.000299,
0.001891,
0.000016
],
[
0.002174,
-0.002702,
-0.005875
],
[
0.01603,
-0.008376,
0.0045
],
[
0.018307,
0.010732,
-0.005826
],
[
0.00036,
0.001777,
-0.005263
],
[
0.001202,
-0.001447,
-0.005186
],
[
0.005769,
-0.004978,
0.001651
],
[
-0.000663,
-0.000232,
-0.001938
],
[
0.004089,
0.001319,
-0.001262
],
[
-0.011208,
-0.003514,
0.002006
],
[
0.002323,
-0.002791,
-0.003366
],
[
-0.001705,
0.006896,
0.007341
],
[
-0.018294,
0.011853,
-0.006879
],
[
0.000312,
0.002033,
-0.001096
],
[
0.00427,
0.003391,
0.001406
],
[
0.003879,
-0.002315,
-0.001661
],
[
-0.003285,
-0.002953,
0.002084
]
] |
[
[
0.017322578322321255,
0.00001892425566967804,
-0.00001087895040641452
],
[
0.00001892425566967804,
0.017195026841824706,
0.00021204278953363193
],
[
-0.00001087895040641452,
0.00021204278953363193,
0.017394492990469683
]
] | false
| null | null | null | null | null | 0.029826
| 0.008142
| null |
CO_2869709799637951155536960
|
2869709799637951155536960245802889467878225066982189332062054498482620901116673596625655639020595061468410740251575578198269671610184885462019171026487586
|
3404197231619926211996358108217474925998390324263031380410325512549856066548395223293868422494953461107952437461655360745835665156739935146602926751453738
|
[
[
6.425897,
0,
0
],
[
0,
7.80467,
0
],
[
0,
0.06148,
27.111622
]
] |
[
[
6.42573,
2.97579,
23.12424
],
[
6.41709,
0.98721,
19.73421
],
[
0.00437,
4.95089,
26.51738
],
[
3.21486,
0.99541,
24.28866
],
[
3.21339,
6.83028,
20.89673
],
[
0.00438,
6.8618,
2.79504
],
[
3.21834,
2.90942,
0.56494
],
[
3.20709,
4.88725,
17.50907
],
[
6.41876,
2.95447,
16.34346
],
[
3.2155,
4.88269,
3.9594
],
[
3.20583,
6.86182,
14.12765
],
[
0.00494,
1.03006,
6.18504
],
[
6.41931,
0.99937,
12.95468
],
[
3.20904,
6.87093,
7.34839
],
[
3.20802,
4.90662,
10.73879
],
[
6.42307,
2.97163,
9.57358
],
[
0.00669,
6.87805,
23.13345
],
[
0.00891,
1.05116,
26.52093
],
[
6.41848,
4.89156,
19.74384
],
[
3.21955,
4.89903,
24.28028
],
[
3.2021,
2.92526,
20.90049
],
[
3.22153,
6.80939,
0.56282
],
[
6.40944,
6.8505,
16.35637
],
[
3.19436,
0.994,
17.50578
],
[
0.01035,
2.95672,
2.80064
],
[
3.22512,
0.98103,
3.94872
],
[
6.40643,
4.91124,
12.96878
],
[
6.42016,
4.93496,
6.18506
],
[
3.19503,
2.94951,
14.11419
],
[
3.21069,
2.96452,
7.33967
],
[
3.19672,
1.01117,
10.72552
],
[
6.41121,
6.86222,
9.57476
],
[
0.91959,
5.03618,
24.19601
],
[
0.71092,
0.90538,
24.33476
],
[
0.70809,
6.72783,
20.94683
],
[
4.13079,
6.7378,
23.21739
],
[
0.91147,
3.05378,
20.80027
],
[
0.92636,
6.94969,
0.47583
],
[
3.9215,
3.0664,
23.07912
],
[
4.13923,
0.90987,
26.60706
],
[
4.12472,
4.76286,
19.8279
],
[
3.91402,
1.10386,
19.69172
],
[
3.92664,
5.04234,
26.46813
],
[
0.71451,
2.81771,
0.61343
],
[
0.70399,
5.0193,
17.56089
],
[
0.90077,
0.88082,
17.41031
],
[
3.92651,
6.95202,
2.74727
],
[
4.11553,
6.9646,
16.4511
],
[
0.71095,
4.78983,
4.00374
],
[
0.92333,
1.11844,
3.86518
],
[
4.13467,
2.82199,
2.88637
],
[
3.91434,
2.81969,
16.29694
],
[
0.70086,
6.73914,
14.17421
],
[
0.90039,
3.07441,
14.01983
],
[
3.92592,
1.12972,
6.13513
],
[
4.11332,
4.7871,
13.06316
],
[
4.12832,
4.80331,
6.28345
],
[
3.91408,
1.12243,
12.9095
],
[
0.70573,
6.7562,
7.3903
],
[
0.91696,
3.09588,
7.25579
],
[
0.70345,
5.03831,
10.78758
],
[
0.90292,
0.89271,
10.63126
],
[
4.1167,
6.97988,
9.67282
],
[
3.91984,
2.84037,
9.52379
]
] |
[
true,
true,
true
] |
Cu16In16S32
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 64
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__WZ_derived__21__Mode_82_82_2_0.01_0"
] | null |
data/MD/3228/MD_1038447957270255956023228.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "4", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "10384479572702559560232285460498261955924585976477938599267749164258684051069613314858518070612648722197577901383867365405843587272973885433616416199591218", "id": "MD_1038447957270255956023228"}
|
PO_1004732159882930843083062
|
10047321598829308430830629351894733454226539461316655934591179726756527642892981361528495231133138749879046730339323523973713934465104894188489461883703173
| 2025-04-16T18:14:52
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -103.319274
|
[
[
0.000114,
-0.000183,
0.000365
],
[
-0.000114,
0.000183,
-0.000365
],
[
0.000114,
0.000183,
0.000365
],
[
-0.000114,
-0.000183,
-0.000365
],
[
-0.000008,
0.000038,
-0.000285
],
[
0.000008,
0.000038,
0.000285
],
[
0.000008,
-0.000038,
0.000285
],
[
-0.000008,
-0.000038,
-0.000285
],
[
-0.000159,
-0.00006,
0.000311
],
[
0.000159,
-0.00006,
-0.000311
],
[
0.000159,
0.00006,
-0.000311
],
[
-0.000159,
0.00006,
0.000311
],
[
0,
-0.000247,
0
],
[
0,
0.000247,
0
],
[
0,
0.00097,
0
],
[
0,
-0.00097,
0
],
[
0.000027,
0.000132,
0.000071
],
[
0.000027,
-0.000132,
0.000071
],
[
-0.000027,
0.000132,
-0.000071
],
[
-0.000027,
-0.000132,
-0.000071
],
[
0.000179,
-0.000007,
0.000141
],
[
-0.000179,
-0.000007,
-0.000141
],
[
-0.000179,
0.000007,
-0.000141
],
[
0.000179,
0.000007,
0.000141
],
[
-0.000474,
-0.000061,
-0.000049
],
[
0.000474,
-0.000061,
0.000049
],
[
0.000474,
0.000061,
0.000049
],
[
-0.000474,
0.000061,
-0.000049
]
] |
[
[
0.005278200848903562,
0,
-0.0007843891763771267
],
[
0,
0.004297460036935275,
0
],
[
-0.0007843891763771267,
0,
0.004307652421337842
]
] | false
| null | null | null | null | null | 0.00097
| 0.000362
| null |
CO_9704650470301406233351863
|
9704650470301406233351863269410656168462166449741342997677263274114963704079365649676867887217150929486592314122465395250318756140032605175871890598879372
|
3931179124651912245124470394805586800818222750799747069076911258029718938293409943397226173417263683134458606156778274627122231978287129444452604983198682
|
[
[
3.388158,
0,
-6.531955
],
[
7.9728,
6.7283,
0
],
[
7.9728,
-6.7283,
0
]
] |
[
[
12.08574,
3.28801,
-2.62452
],
[
7.24802,
-3.28801,
-3.90744
],
[
13.77982,
-3.28801,
-5.89049
],
[
5.55394,
3.28801,
-0.64146
],
[
2.98599,
1.10377,
-2.97241
],
[
14.65369,
1.10377,
-0.29357
],
[
16.34777,
-1.10377,
-3.55955
],
[
4.68007,
-1.10377,
-6.23839
],
[
6.72241,
0.8892,
-3.84623
],
[
14.30543,
0.8892,
-5.9517
],
[
12.61135,
-0.8892,
-2.68572
],
[
5.02833,
-0.8892,
-0.58025
],
[
10.51392,
-2.99234,
-4.89897
],
[
8.81984,
2.99234,
-1.63299
],
[
10.51392,
0.84516,
-4.89897
],
[
8.81984,
-0.84516,
-1.63299
],
[
11.2328,
-3.17384,
-1.75701
],
[
12.92688,
3.17384,
-5.02299
],
[
6.40688,
-3.17384,
-1.50897
],
[
8.10096,
3.17384,
-4.77494
],
[
12.42265,
-5.26836,
-5.30751
],
[
8.60518,
-5.26836,
-4.49042
],
[
6.9111,
5.26836,
-1.22444
],
[
10.72857,
5.26836,
-2.04154
],
[
12.60375,
-1.1739,
-5.4023
],
[
8.42409,
-1.1739,
-4.39563
],
[
6.73001,
1.1739,
-1.12965
],
[
10.90967,
1.1739,
-2.13633
]
] |
[
true,
true,
true
] |
In4Na12S12
|
InNa3S3
|
A3B3C
|
[
"In",
"Na",
"S"
] |
[
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] |
[
49,
49,
49,
49,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_28_28_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_18_18_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_22_22_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_14_14_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_20_20_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_3_3_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_40_40_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_48_48_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_44_44_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_41_41_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_21_21_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_63_63_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_27_27_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_47_47_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_12_12_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_19_19_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_37_37_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_38_38_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_17_17_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_39_39_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_53_53_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_26_26_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_42_42_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_56_56_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_25_25_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_58_58_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_51_51_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_13_13_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_6_6_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_45_45_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_23_23_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_34_34_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_35_35_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_57_57_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_50_50_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_61_61_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_11_11_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_31_31_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_62_62_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_2_2_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_46_46_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_36_36_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_1_1_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_16_16_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_43_43_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_7_7_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_60_60_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_59_59_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_15_15_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_32_32_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_10_10_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_54_54_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_24_24_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_9_9_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_33_33_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_55_55_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_49_49_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_30_30_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_29_29_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_5_5_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_8_8_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_4_4_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_52_52_2_0.01_0",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Relax__Na3InS3_1",
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Phonons__Na3InS3_0"
] | null |
data/MD/9754/MD_9933027333274255595959754.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "4", "NELMIN": "4", "!ISIF": "2", "ENCUT": "550", "!IBRION": "2", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-8", "PREC": "Accurate", "IBRION": "8", "POTIM": "0.005", "NWRITE": "3", "!LEPSILON": ".TRUE.", "LASPH": ".TRUE."}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE S 06Sep2000", "PAW_PBE Na 08Apr2002"]}, "hash": "9933027333274255595959754117991943410987684389774750672714721466280326725767711131464139740108921750380468917741760116685760977070616971709278958644350365", "id": "MD_9933027333274255595959754"}
|
PO_1003824878474177755458026
|
10038248784741777554580269406296380514394190272450576058099768154885974506470430452714169359192275402422880234338481524897665241738600618391826093243844520
| 2025-04-16T16:07:38
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -103.319167
|
[
[
-0.000011,
0.001291,
0.001466
],
[
-0.000231,
0.001667,
0.000747
],
[
0.000231,
0.001667,
-0.000747
],
[
0.000011,
0.001291,
-0.001466
],
[
0.001896,
0.001558,
-0.005729
],
[
-0.001896,
0.001558,
0.005729
],
[
0.001962,
0.001482,
-0.005233
],
[
-0.001962,
0.001482,
0.005233
],
[
-0.000277,
-0.005011,
0.000516
],
[
0.000277,
-0.005011,
-0.000516
],
[
0.000051,
-0.004886,
-0.000115
],
[
-0.000051,
-0.004886,
0.000115
],
[
0,
0.00615,
0
],
[
0,
0.006694,
0
],
[
0,
-0.001003,
0
],
[
0,
-0.002952,
0
],
[
-0.00155,
-0.001645,
-0.000084
],
[
0.001598,
-0.001893,
0.00022
],
[
0.00155,
-0.001645,
0.000084
],
[
-0.001598,
-0.001893,
-0.00022
],
[
0.000654,
0.002222,
0.003491
],
[
-0.000654,
0.002222,
-0.003491
],
[
0.00025,
0.00224,
0.00327
],
[
-0.00025,
0.00224,
-0.00327
],
[
-0.003455,
-0.000791,
-0.001308
],
[
0.003455,
-0.000791,
0.001308
],
[
-0.002531,
-0.000679,
-0.001208
],
[
0.002531,
-0.000679,
0.001208
]
] |
[
[
0.005278656479069752,
0,
-0.0007847074933425468
],
[
0,
0.004297547418063037,
0
],
[
-0.0007847074933425468,
0,
0.0043080768439584015
]
] | false
| null | null | null | null | null | 0.006694
| 0.003837
| null |
CO_3587739037317083208170189
|
3587739037317083208170189217957138474314467968605891201673256988302517536869710440875896976001768838763398305535747307185165272819753786216428470697566399
|
2546575847496989534272706204826740303919683904515574077565296826223544092330101951317959813387383131036512257048856983029391632429700886846527385263508599
|
[
[
3.388158,
0,
-6.531955
],
[
7.9728,
6.7283,
0
],
[
7.9728,
-6.7283,
0
]
] |
[
[
12.08576,
3.28787,
-2.62463
],
[
7.24803,
-3.28816,
-3.90755
],
[
13.77981,
-3.28816,
-5.89038
],
[
5.55392,
3.28787,
-0.64135
],
[
2.98502,
1.10301,
-2.96968
],
[
14.65466,
1.10301,
-0.2963
],
[
16.34681,
-1.10452,
-3.55682
],
[
4.68103,
-1.10452,
-6.24112
],
[
6.72246,
0.89166,
-3.84633
],
[
14.30537,
0.89166,
-5.9516
],
[
12.61141,
-0.88674,
-2.68582
],
[
5.02827,
-0.88674,
-0.58015
],
[
10.51392,
-2.99555,
-4.89897
],
[
8.81984,
2.98914,
-1.63299
],
[
10.51392,
0.84614,
-4.89897
],
[
8.81984,
-0.84417,
-1.63299
],
[
11.23337,
-3.17321,
-1.75695
],
[
12.9263,
3.17448,
-5.02305
],
[
6.40631,
-3.17321,
-1.50903
],
[
8.10154,
3.17448,
-4.77488
],
[
12.42249,
-5.26916,
-5.30873
],
[
8.60534,
-5.26916,
-4.48921
],
[
6.91095,
5.26755,
-1.22565
],
[
10.72873,
5.26755,
-2.04032
],
[
12.60483,
-1.17363,
-5.40185
],
[
8.42301,
-1.17363,
-4.39608
],
[
6.73108,
1.17416,
-1.1292
],
[
10.9086,
1.17416,
-2.13678
]
] |
[
true,
true,
true
] |
In4Na12S12
|
InNa3S3
|
A3B3C
|
[
"In",
"Na",
"S"
] |
[
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] |
[
49,
49,
49,
49,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_45_45_2_0.01_0"
] | null |
data/MD/8868/MD_1081573574056631666068868.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "2", "NELMIN": "4", "!ISIF": "2", "ENCUT": "550", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Accurate", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LASPH": ".TRUE."}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE S 06Sep2000", "PAW_PBE Na 08Apr2002"]}, "hash": "10815735740566316660688687638676510201335873483772166089670198438033115376338073997512921893586715350042651298846330711302701832450384497849879950986485153", "id": "MD_1081573574056631666068868"}
|
PO_1003971063543499108057608
|
10039710635434991080576082794131145491734904348029107535543678990759391607543788291668311206983013136471739460737330802707829452930221778001119832461840203
| 2025-04-16T16:26:36
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -119.505083
|
[
[
-0.001532,
-0.001003,
-0.003995
],
[
0.005097,
0.00932,
0.005606
],
[
-0.001095,
-0.012141,
-0.001292
],
[
0.000103,
0.006788,
0.001888
],
[
0.000956,
-0.009486,
-0.005831
],
[
0.004672,
0.008195,
0.009507
],
[
-0.003981,
0.002107,
0.006293
],
[
-0.003947,
0.013816,
0.005955
],
[
0.002616,
0.00104,
0.003389
],
[
-0.001099,
-0.009345,
-0.00628
],
[
-0.000419,
0.012876,
0.000973
],
[
-0.000044,
-0.005944,
0.000463
],
[
-0.003193,
0.00784,
0.005449
],
[
0.003932,
-0.002199,
-0.00878
],
[
-0.004395,
-0.010429,
-0.010246
],
[
0.00201,
-0.016288,
-0.006232
],
[
0.000184,
-0.000833,
0.000037
],
[
0.000147,
0.001563,
0.000965
],
[
-0.000449,
-0.00033,
-0.001113
],
[
-0.001031,
0.000652,
-0.000085
],
[
0.001397,
0.001953,
-0.000205
],
[
-0.001371,
-0.000976,
-0.000505
],
[
0.000586,
0.001009,
-0.000207
],
[
0.001009,
-0.001984,
-0.000218
],
[
0.000034,
0.001948,
0.000525
],
[
-0.000295,
0.000457,
0.000977
],
[
-0.000185,
-0.001328,
-0.000168
],
[
0.00054,
-0.000898,
0.001481
],
[
-0.000476,
0.002917,
0.000569
],
[
-0.001363,
-0.001485,
-0.000329
],
[
0.00198,
-0.000253,
-0.000626
],
[
-0.000386,
0.002441,
0.002033
]
] |
[
[
0.017575365683428653,
0.000013231999346872508,
0.000019648270728280498
],
[
0.000013231999346872508,
0.017561147525639892,
0.00008893526353471055
],
[
0.000019648270728280498,
0.00008893526353471055,
0.01783109903684347
]
] | false
| null | null | null | null | null | 0.017555
| 0.00626
| null |
CO_1004653937508986341385135
|
10046539375089863413851359415305001228440984710998497027779822922362819421111768807945285708508301503661264145165135101143677607372560930291572322165532627
|
5835912567181176013863132082333985494892771500530150348707277940195386461044171960681220839933197435526252554740161327657139123507021065052829492811445630
|
[
[
6.425075,
0,
0
],
[
0,
7.803467,
0
],
[
0,
-3.861787,
13.550027
]
] |
[
[
0.00802,
2.95122,
6.16463
],
[
0.00443,
0.96181,
2.77651
],
[
0.01304,
4.92522,
9.55669
],
[
3.21984,
0.97564,
7.33522
],
[
3.2255,
-0.99616,
3.94347
],
[
0.00913,
-0.93387,
12.9431
],
[
3.21761,
2.96474,
10.7222
],
[
3.22263,
4.86012,
0.55463
],
[
0.01559,
-0.94904,
6.178
],
[
0.00985,
4.87396,
2.79379
],
[
0.00401,
1.02192,
9.56161
],
[
3.22888,
4.88236,
7.32681
],
[
3.21838,
2.90137,
3.94473
],
[
3.22009,
-0.94037,
10.71442
],
[
6.42381,
2.96439,
12.9537
],
[
3.21127,
0.9742,
0.55713
],
[
0.93061,
5.01093,
7.23687
],
[
0.71634,
0.88221,
7.37787
],
[
0.72131,
-1.09744,
3.99491
],
[
4.14374,
-1.08241,
6.26284
],
[
0.92258,
3.02976,
3.84199
],
[
0.92517,
-0.8115,
10.62516
],
[
3.92914,
3.0472,
6.12657
],
[
4.13679,
4.73949,
2.87519
],
[
4.1346,
0.8963,
9.65818
],
[
3.92727,
1.08009,
2.73751
],
[
3.93353,
5.0283,
9.50912
],
[
0.71365,
2.84926,
10.76556
],
[
0.71878,
4.99499,
0.60643
],
[
0.91849,
0.85443,
0.45555
],
[
4.12768,
3.07676,
13.04639
],
[
3.93178,
-1.06921,
12.89387
]
] |
[
true,
true,
true
] |
Cu8In8S16
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 32
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__WZ_derived__1__Mode_59_59_2_0.01_0"
] | null |
data/MD/9123/MD_4532401826319055310309123.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "8", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "4532401826319055310309123644974907088283637412007226816361318969016775652611585469449390622099054169159076688900297121343980741180700076665180565401993691", "id": "MD_4532401826319055310309123"}
|
PO_1004181453165753221456575
|
10041814531657532214565755837626236160575433437396690109592875959714012065934848406270531793098023131228863905832724663312567289611882403776911364846420132
| 2025-04-16T18:16:41
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -119.519525
|
[
[
0.004218,
-0.010516,
-0.003783
],
[
0.001515,
-0.010868,
-0.002411
],
[
-0.001558,
-0.011477,
0.002104
],
[
0.001525,
-0.010893,
0.002436
],
[
-0.004671,
-0.010632,
-0.003899
],
[
0.004225,
-0.010493,
0.003884
],
[
-0.001538,
-0.011452,
-0.002023
],
[
-0.004696,
-0.010685,
0.003965
],
[
-0.001799,
-0.012525,
0.007992
],
[
0.008516,
-0.011213,
0.005793
],
[
-0.007646,
-0.012519,
-0.004782
],
[
0.008552,
-0.01114,
-0.005695
],
[
0.001397,
-0.011854,
0.008439
],
[
0.00144,
-0.01176,
-0.00838
],
[
-0.001815,
-0.01253,
-0.007892
],
[
-0.007672,
-0.012577,
0.004877
],
[
-0.010344,
0.011832,
0.004093
],
[
-0.002085,
0.010287,
-0.012334
],
[
0.005067,
0.012566,
-0.013381
],
[
0.007201,
0.011176,
0.005685
],
[
-0.007005,
0.010135,
0.005478
],
[
-0.005327,
0.013365,
0.01335
],
[
-0.005301,
0.013373,
-0.013374
],
[
0.010241,
0.012121,
0.004533
],
[
-0.010365,
0.011977,
-0.004123
],
[
-0.002082,
0.010231,
0.012196
],
[
0.002237,
0.009846,
-0.012889
],
[
0.007308,
0.011372,
-0.005814
],
[
0.00221,
0.009743,
0.012762
],
[
0.010286,
0.012244,
-0.004588
],
[
-0.007139,
0.010341,
-0.005558
],
[
0.005106,
0.012525,
0.013336
]
] |
[
[
0.017055179588350167,
0.00018346916075533836,
-7.24015058602458e-7
],
[
0.00018346916075533836,
0.01696740524551287,
4.993207300706607e-8
],
[
-7.24015058602458e-7,
4.993207300706607e-8,
0.01715837045872839
]
] | false
| null | null | null | null | null | 0.019642
| 0.014972
| null |
CO_8006315075245592932142785
|
8006315075245592932142785586163693279562998157535095248728372605782570018670909218878711595530406728336866942914458551736113789757018858269140228342472239
|
981938633866967124451054416653952291441118525719015541016777270997763184818094781594522164431233658060814442071669889111116578765942542497953263000045665
|
[
[
6.427279,
0,
0
],
[
0,
7.806269,
0
],
[
0,
0,
13.55778
]
] |
[
[
0.00325,
5.88012,
12.44866
],
[
6.42521,
0.02113,
9.05452
],
[
6.42534,
3.88291,
2.27545
],
[
3.21157,
3.92424,
11.28215
],
[
3.21724,
1.92698,
1.10943
],
[
3.21688,
1.97697,
7.88798
],
[
3.21169,
7.78601,
4.50343
],
[
0.00359,
5.83014,
5.66949
],
[
6.4256,
1.98202,
12.43985
],
[
6.42448,
3.92144,
9.05023
],
[
6.42561,
7.78963,
2.27206
],
[
3.21081,
0.01833,
11.28648
],
[
3.21173,
5.826,
1.11675
],
[
6.42536,
1.92286,
5.66205
],
[
3.21196,
5.88515,
7.89689
],
[
3.212,
3.88653,
4.50678
],
[
0.91556,
0.13785,
11.37404
],
[
0.70888,
3.80369,
11.23893
],
[
0.71062,
1.81575,
1.06626
],
[
4.1288,
1.85227,
12.34234
],
[
0.91718,
5.95096,
1.21387
],
[
0.71209,
2.0837,
7.84131
],
[
3.92574,
5.98684,
12.49532
],
[
4.12628,
7.665,
2.18252
],
[
4.12921,
4.04095,
8.96264
],
[
3.92252,
7.70685,
9.0978
],
[
3.92191,
3.99974,
2.32244
],
[
0.91513,
5.75539,
7.99439
],
[
0.70827,
0.09659,
4.45644
],
[
0.91265,
3.7619,
4.59637
],
[
4.13082,
2.04781,
5.565
],
[
3.92425,
5.71888,
5.71268
]
] |
[
true,
true,
true
] |
Cu8In8S16
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 32
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__WZ_derived__2__Mode_44_44_2_0.01_0"
] | null |
data/MD/9123/MD_4532401826319055310309123.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "8", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "4532401826319055310309123644974907088283637412007226816361318969016775652611585469449390622099054169159076688900297121343980741180700076665180565401993691", "id": "MD_4532401826319055310309123"}
|
PO_4964656485573795323007242
|
4964656485573795323007242578810321175342288238440585017961398343809154855362890606883983837463822437840868865938215292298094292880377427583291411737148986
| 2025-04-16T21:27:46
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -119.64323
|
[
[
-0.000135,
-0.001415,
0.024837
],
[
-0.000329,
0.001199,
0.027033
],
[
0.000705,
0.001142,
0.023918
],
[
0.000014,
-0.001115,
0.022378
],
[
0.000891,
0.000757,
0.022178
],
[
-0.000344,
-0.000536,
0.03513
],
[
-0.000157,
-0.00113,
0.026989
],
[
0.001322,
0.000153,
0.035337
],
[
-0.000296,
-0.000278,
-0.007917
],
[
-0.000448,
-0.00021,
-0.00412
],
[
0.000232,
0.000007,
-0.003527
],
[
-0.000246,
-0.000049,
-0.005768
],
[
0.000254,
0.000272,
-0.006565
],
[
0.000059,
0.00011,
-0.008107
],
[
-0.000236,
-0.000025,
-0.006469
],
[
0.000389,
0.000375,
-0.005878
],
[
-0.031583,
0.002335,
-0.012159
],
[
0.027629,
-0.000899,
-0.014186
],
[
-0.031244,
-0.001936,
-0.011728
],
[
0.014854,
0.028848,
-0.015573
],
[
-0.000665,
0.016986,
-0.010819
],
[
-0.014475,
-0.030203,
-0.017094
],
[
0.002154,
-0.019587,
-0.002117
],
[
0.030221,
-0.002244,
-0.010177
],
[
-0.00116,
0.019856,
-0.002585
],
[
0.001775,
0.020385,
-0.003239
],
[
-0.029307,
0.000479,
-0.016305
],
[
-0.000816,
-0.019462,
-0.002141
],
[
0.01475,
-0.029778,
-0.015612
],
[
0.029837,
0.001348,
-0.010036
],
[
-0.01371,
0.030032,
-0.016608
],
[
0.000064,
-0.015417,
-0.00907
]
] |
[
[
0.017603365093367365,
-0.0003790967812878974,
0.000004849652590811292
],
[
-0.0003790967812878974,
0.017722303291270197,
-0.00000647244496354094
],
[
0.000004849652590811292,
-0.00000647244496354094,
0.018054463923931452
]
] | false
| null | null | null | null | null | 0.037603
| 0.022731
| null |
CO_6239690183346981827313853
|
6239690183346981827313853613950101841397017874946575112971129413644279943891985095751682841286648938940226893273827789343288357351959615035993498896890002
|
6288284781824074625843664699426215964771387360523453485732983405804021120735621825814292233227077078109670814945758182904782877369612698459820888274441507
|
[
[
5.516693592,
0,
0
],
[
0,
5.533658468,
0
],
[
-2.75803299,
-2.766830131,
22.244447315
]
] |
[
[
-0.0003,
0,
14.01778
],
[
0.00024,
2.76722,
5.67897
],
[
2.75866,
0.00036,
11.23561
],
[
2.75801,
2.76685,
8.45691
],
[
0.00043,
2.76723,
16.79656
],
[
0.00007,
2.76715,
0.10972
],
[
2.75817,
2.76686,
19.5742
],
[
-0.00015,
-0.00029,
2.89872
],
[
-0.00081,
-0.00094,
8.45463
],
[
-0.00078,
-0.0011,
19.57979
],
[
2.7599,
0.00063,
5.67183
],
[
2.75671,
2.76637,
2.88989
],
[
0.00149,
2.76739,
11.23675
],
[
2.76006,
0.00063,
16.79716
],
[
2.75751,
2.76579,
14.01486
],
[
2.76002,
0.00058,
0.11698
],
[
1.38391,
4.32451,
7.06672
],
[
1.37687,
-1.55541,
12.62798
],
[
1.38151,
-1.20876,
18.18806
],
[
3.96435,
4.14246,
4.28705
],
[
3.97107,
1.38191,
1.50558
],
[
1.55184,
1.39044,
4.28781
],
[
-1.20528,
4.15169,
9.84672
],
[
4.13373,
1.21002,
7.06702
],
[
1.20491,
1.3811,
9.84625
],
[
-1.55365,
-1.38629,
15.40687
],
[
-1.37584,
1.55627,
12.62777
],
[
1.55337,
1.38524,
15.40733
],
[
-1.20871,
-1.38537,
20.96866
],
[
-1.38025,
1.20971,
18.18834
],
[
1.20858,
1.38437,
20.96807
],
[
1.54609,
4.15259,
1.50469
]
] |
[
true,
true,
true
] |
Cu8In8S16
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 32
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__ZB_derived_1__31__Mode_10_10_2_0.01_0"
] | null |
data/MD/9123/MD_4532401826319055310309123.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "8", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "4532401826319055310309123644974907088283637412007226816361318969016775652611585469449390622099054169159076688900297121343980741180700076665180565401993691", "id": "MD_4532401826319055310309123"}
|
PO_4940244620026368556887329
|
4940244620026368556887329033561672710548097774774748460996621493645970550525163597870044435335614548668095058411167110577604077789110704546394490316989272
| 2025-04-16T21:56:50
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -115.2511
|
[
[
0.000011,
0.00205,
-0.000184
],
[
0.000442,
0.001343,
-0.000039
],
[
-0.000268,
0.001619,
-0.000001
],
[
0.000367,
0.001612,
0.000079
],
[
0.000549,
0.00112,
0.000021
],
[
-0.000334,
-0.000544,
0.000089
],
[
-0.000405,
0.002247,
-0.000068
],
[
0.001471,
-0.002293,
-0.000005
],
[
0.000765,
-0.002664,
0.000104
],
[
0.000867,
-0.003302,
-0.000095
],
[
-0.001742,
-0.004401,
0.000031
],
[
-0.001321,
0.002188,
-0.000093
],
[
-0.000423,
-0.000547,
-0.000018
],
[
-0.000561,
-0.005396,
0.000137
],
[
-0.000639,
0.000662,
-0.00084
],
[
-0.000274,
0.000248,
-0.001249
],
[
-0.00035,
0.001129,
0.001254
],
[
0.002525,
-0.00111,
-0.000277
],
[
-0.000699,
0.001319,
-0.00048
],
[
-0.002185,
0.000372,
-0.000977
],
[
0.001294,
0.000102,
0.001467
],
[
0.001444,
0.00058,
-0.000174
],
[
-0.001138,
0.000705,
0.000653
],
[
-0.002248,
-0.000972,
-0.000081
],
[
0.001571,
0.000814,
0.000611
],
[
0.001381,
0.000401,
0.000914
],
[
-0.000281,
0.001665,
-0.001564
],
[
0.000179,
0.001053,
0.000786
]
] |
[
[
0.00008559605615236302,
-7.489810951059911e-8,
0.000006703380801198619
],
[
-7.489810951059911e-8,
0.000055811574603648094,
3.6824903842711227e-7
],
[
0.000006703380801198619,
3.6824903842711227e-7,
-0.00001987920656593818
]
] | false
| null | null | null | null | null | 0.005427
| 0.002106
| null |
CO_3125672488442725528127124
|
3125672488442725528127124479647842048551775339150370254820063379519639768846152374601566000710479311391102725128764005113853632214970734118859265348759955
|
9325031226554490083241347083911676684575837059920179021083684860733968011718367620840716848736495168662986425986617133069442303873401962429035741885117247
|
[
[
5.591646862,
-0.000002883,
0.000413362
],
[
0.000764228,
0.000021727,
-5.604084122
],
[
2.795813735,
19.728527452,
0.000130351
]
] |
[
[
5.59164,
8.51854,
0.00035
],
[
2.79588,
0.05978,
0.0002
],
[
2.79652,
16.97796,
-5.60394
],
[
2.7966,
5.69963,
-5.60387
],
[
2.79628,
2.88205,
-2.80183
],
[
2.79574,
11.3392,
0.00016
],
[
2.79611,
14.1556,
-2.8019
],
[
5.59314,
2.88511,
-5.60368
],
[
5.59253,
0.06998,
-2.8016
],
[
5.59235,
5.70493,
-2.80167
],
[
5.59196,
14.15931,
-5.60372
],
[
5.59144,
11.33785,
-2.80165
],
[
5.59181,
16.9728,
-2.80172
],
[
2.79619,
8.52359,
-2.80185
],
[
4.37237,
4.29387,
-4.20406
],
[
4.37047,
1.47275,
-1.39584
],
[
4.19212,
9.93071,
-4.0266
],
[
4.18972,
7.10985,
-1.57769
],
[
4.37064,
15.5671,
-4.20583
],
[
4.37208,
12.74626,
-1.39791
],
[
1.22206,
1.47275,
-4.2078
],
[
4.19321,
18.38399,
-1.58276
],
[
6.99087,
18.38407,
-4.02056
],
[
1.40268,
7.10993,
-4.02605
],
[
1.22011,
4.29391,
-1.39972
],
[
6.81177,
12.74622,
-4.20542
],
[
6.99181,
9.93074,
-1.57683
],
[
6.81326,
15.56709,
-1.39754
]
] |
[
true,
true,
true
] |
Cu7In7S14
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Formation_energy_and_XRD__ZB_derived_1__27_0"
] | null |
data/MD/9629/MD_1098643939914459677119629.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "NSW": "100", "EDIFFG": "-0.01", "PREC": "Accurate", "SIGMA": "0.01", "NPAR": "2", "KPAR": "4", "NELMIN": "4", "ISIF": "3", "ENCUT": "350", "IBRION": "1", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-6", "NELM": "100"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme \nAuto ! fully automatic\n 55 ! length (R_k)\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "10986439399144596771196297358951304860327517378452425124844490340549137543638645927326260625370494055955744549033400856197930111840113090447473953414644141", "id": "MD_1098643939914459677119629"}
|
PO_1005167945194735915614154
|
10051679451947359156141542380804594354051096657135590365707802073283319546696652687939906625784680629357359555812146954061704954884698959873271870407197712
| 2025-04-16T20:35:09
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -119.643319
|
[
[
0.000314,
-0.001032,
0.012517
],
[
-0.000245,
-0.000771,
0.014022
],
[
0.000006,
0.001059,
-0.013231
],
[
0.000153,
0.000389,
-0.000718
],
[
-0.000136,
-0.000831,
0.000474
],
[
0.000046,
-0.000294,
0.014617
],
[
-0.000519,
0.001137,
-0.013619
],
[
0.000036,
0.000324,
-0.014632
],
[
-0.000181,
-0.000343,
0.000038
],
[
-0.000356,
-0.000278,
0.004155
],
[
0.000236,
0.000071,
-0.004602
],
[
-0.000224,
0,
0.005452
],
[
0.000291,
0.000215,
0.006678
],
[
0.000202,
0.000123,
-0.000006
],
[
-0.00023,
0.000012,
-0.006575
],
[
0.000426,
0.000161,
-0.006042
],
[
0.017289,
-0.020867,
0.010662
],
[
-0.000419,
-0.037958,
0.000909
],
[
-0.017212,
-0.021393,
-0.00918
],
[
-0.029005,
-0.003259,
-0.004765
],
[
-0.001947,
0.000493,
-0.000119
],
[
0.028757,
0.003546,
-0.004331
],
[
-0.016541,
-0.021989,
-0.010768
],
[
-0.01691,
0.021358,
0.01014
],
[
0.016783,
0.021006,
-0.009843
],
[
0.01631,
-0.02057,
0.010051
],
[
-0.000721,
0.038088,
-0.0007
],
[
-0.016398,
0.021293,
0.010717
],
[
0.028614,
-0.004185,
0.004614
],
[
0.018563,
0.020774,
-0.011162
],
[
-0.029002,
0.003749,
0.00494
],
[
0.002019,
-0.000027,
0.000306
]
] |
[
[
0.017643728932884455,
-0.00002176414232195492,
0.000003189411163326345
],
[
-0.00002176414232195492,
0.01772924384941818,
-0.0000016040678453519972
],
[
0.000003189411163326345,
-0.0000016040678453519972,
0.01806685331954633
]
] | false
| null | null | null | null | null | 0.038101
| 0.01716
| null |
CO_1587630243329949638943014
|
1587630243329949638943014090195618890252040763256835380682159719383839891273132244204620239341165875576646444933503740904026181501170337124506641187016573
|
8196086292619608706608968697030089812850109612911904190168781033501562620964895815106414394471833540205558134352361718654909332743660782939097154165602958
|
[
[
5.516693592,
0,
0
],
[
0,
5.533658468,
0
],
[
-2.75803299,
-2.766830131,
22.244447315
]
] |
[
[
-0.00031,
-0.00001,
14.01805
],
[
0.00024,
2.76727,
5.67926
],
[
2.75868,
0.00036,
11.23648
],
[
2.75801,
2.76682,
8.45745
],
[
0.00045,
2.76727,
16.79706
],
[
0.00006,
2.76714,
0.11018
],
[
2.75818,
2.76681,
19.57515
],
[
-0.00012,
-0.0003,
2.8999
],
[
-0.00082,
-0.00094,
8.4543
],
[
-0.00078,
-0.00109,
19.57943
],
[
2.7599,
0.00063,
5.67189
],
[
2.75671,
2.76636,
2.88941
],
[
0.00149,
2.76739,
11.23619
],
[
2.76005,
0.00063,
16.79683
],
[
2.75751,
2.76579,
14.01488
],
[
2.76002,
0.00059,
0.117
],
[
1.37979,
4.32649,
7.06478
],
[
1.37919,
-1.55219,
12.62672
],
[
1.38041,
-1.20708,
18.18789
],
[
3.96811,
4.14514,
4.28616
],
[
3.97119,
1.38328,
1.50469
],
[
1.54814,
1.38762,
4.28676
],
[
-1.20368,
4.15196,
9.84749
],
[
4.1377,
1.208,
7.06529
],
[
1.20336,
1.38093,
9.84689
],
[
-1.55491,
-1.38281,
15.40572
],
[
-1.3782,
1.55301,
12.62647
],
[
1.55471,
1.38178,
15.40621
],
[
-1.20997,
-1.38747,
20.96698
],
[
-1.37939,
1.20803,
18.18848
],
[
1.20996,
1.38653,
20.96627
],
[
1.54592,
4.15131,
1.50391
]
] |
[
true,
true,
true
] |
Cu8In8S16
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 32
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__ZB_derived_1__31__Mode_18_18_2_0.01_0"
] | null |
data/MD/9123/MD_4532401826319055310309123.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "8", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "4532401826319055310309123644974907088283637412007226816361318969016775652611585469449390622099054169159076688900297121343980741180700076665180565401993691", "id": "MD_4532401826319055310309123"}
|
PO_1005219419370091136656106
|
10052194193700911366561066139089441181241129699653647290047896786430311640513888573195426828942612455154008768680661656104847448589668294601681069380634322
| 2025-04-16T16:24:43
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -59.827284
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.020889
],
[
0,
0,
0.020889
],
[
0,
0,
0.020889
],
[
0,
0,
-0.020889
],
[
-0.019056,
0.019056,
0.000406
],
[
0.019056,
-0.019056,
0.000406
],
[
0.019056,
-0.019056,
0.000406
],
[
-0.019056,
0.019056,
0.000406
],
[
0.019056,
0.019056,
-0.000406
],
[
-0.019056,
-0.019056,
-0.000406
],
[
-0.019056,
-0.019056,
-0.000406
],
[
0.019056,
0.019056,
-0.000406
]
] |
[
[
0.02022336337913938,
0,
0
],
[
0,
0.02022336337913938,
0
],
[
0,
0,
0.015935808617186884
]
] | false
| null | null | null | null | null | 0.026952
| 0.018698
| null |
CO_3576355996917736247996605
|
3576355996917736247996605721248120378796532201221481009195005446420959502467145604120777606206451066593430786313686436673198808480141269475560379734959070
|
9640504067392360056023245915324363126891156082170639067369389062702697227412117419770483190832529169166116061352127383406439061180452568798111348434755608
|
[
[
5.5228,
0,
0
],
[
0,
5.5228,
0
],
[
0,
0,
11.133
]
] |
[
[
0,
0,
0
],
[
2.7614,
2.7614,
5.5665
],
[
2.7614,
2.7614,
0
],
[
0,
0,
5.5665
],
[
0,
2.7614,
2.78458
],
[
2.7614,
0,
8.34842
],
[
2.7614,
0,
2.78192
],
[
0,
2.7614,
8.35108
],
[
1.38311,
1.37829,
1.5585
],
[
4.13969,
4.14451,
7.125
],
[
4.13969,
4.14451,
1.5585
],
[
1.38311,
1.37829,
7.125
],
[
1.37829,
4.13969,
4.00799
],
[
4.14451,
1.38311,
9.57449
],
[
4.14451,
1.38311,
4.00799
],
[
1.37829,
4.13969,
9.57449
]
] |
[
true,
true,
true
] |
Cu4In4S8
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__ZB-CA_CIS__Mode_20_20_2_0.01_0"
] | null |
data/MD/2819/MD_2438519972612657778002819.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "2", "NELMIN": "4", "!ISIF": "2", "ENCUT": "550", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-8", "PREC": "Accurate", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "150"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "2438519972612657778002819764362510192753838725210913865782060100855496362172408859032339709318513252798778458302322163205383031305954775002608912981848502", "id": "MD_2438519972612657778002819"}
|
PO_1005744826711755267273376
|
1005744826711755267273376988920113671032034920364869777911171839731397428045823339492451581688315827509433361277218143370953593141226930536428546169861830
| 2025-04-17T17:35:57
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -59.788361
|
[
[
0.019505,
0.034013,
0.024238
],
[
-0.019577,
0.033913,
0.024223
],
[
-0.019524,
0.033831,
-0.024199
],
[
0.019473,
0.033814,
-0.0241
],
[
-0.011022,
-0.000805,
0.001087
],
[
0.011001,
-0.000848,
0.001117
],
[
0.010897,
-0.000748,
-0.001128
],
[
-0.010922,
-0.000768,
-0.001081
],
[
0.029542,
-0.010048,
-0.027617
],
[
-0.018024,
-0.023144,
-0.001761
],
[
0.018066,
-0.023128,
-0.001787
],
[
-0.029389,
-0.009854,
0.027715
],
[
-0.029478,
-0.010042,
-0.027688
],
[
0.029367,
-0.009853,
0.027547
],
[
0.018,
-0.023226,
0.001751
],
[
-0.017915,
-0.023106,
0.001682
]
] |
[
[
0.017622233175454912,
-7.364980768542245e-7,
6.2415091258832585e-9
],
[
-7.364980768542245e-7,
0.01725020178249751,
7.864301498612906e-7
],
[
6.2415091258832585e-9,
7.864301498612906e-7,
0.019145985281375042
]
] | false
| null | null | null | null | null | 0.046096
| 0.032001
| null |
CO_8311507647587857113437078
|
8311507647587857113437078721299618109142376408184160541379426273983884351979798598189744487602942288194670324887671480930678798835376170486851377072354991
|
13035255518366252503872096150633687380058448875126336166149711897479639312188010549480060107043636489671911988797911527549363782007667028619366061803198024
|
[
[
7.813039303,
0,
0
],
[
0,
6.428959846,
0
],
[
0,
0,
6.766290188
]
] |
[
[
7.78733,
0.02032,
0.94554
],
[
5.8224,
0.02034,
4.3287
],
[
1.91593,
3.23482,
2.11944
],
[
3.88078,
3.23481,
5.5026
],
[
1.92372,
0.0297,
4.34162
],
[
3.87303,
0.02975,
0.95848
],
[
7.77956,
3.24419,
5.48962
],
[
5.8303,
3.2442,
2.10648
],
[
0.08156,
5.54042,
5.39298
],
[
2.04395,
5.74242,
2.15937
],
[
3.75275,
5.74241,
5.54254
],
[
1.8086,
2.32591,
4.43827
],
[
5.71513,
5.54043,
2.00986
],
[
3.98815,
2.32594,
1.05516
],
[
7.65933,
2.52794,
0.9056
],
[
5.95043,
2.52794,
4.28878
]
] |
[
true,
true,
true
] |
Cu4In4S8
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__WZ-CH_CIS__Mode_14_14_2_0.01_0"
] | null |
data/MD/2819/MD_2438519972612657778002819.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "2", "NELMIN": "4", "!ISIF": "2", "ENCUT": "550", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-8", "PREC": "Accurate", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "150"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "2438519972612657778002819764362510192753838725210913865782060100855496362172408859032339709318513252798778458302322163205383031305954775002608912981848502", "id": "MD_2438519972612657778002819"}
|
PO_1005733602806000774454857
|
10057336028060007744548572580448420025571203840764590120168136626209594892167820327156293250132414164232283848516788722200113226097904564706175185752691928
| 2025-04-16T17:41:42
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -103.319214
|
[
[
-0.002803,
0.00412,
0.000697
],
[
0.002803,
-0.00412,
-0.000697
],
[
-0.002803,
-0.00412,
0.000697
],
[
0.002803,
0.00412,
-0.000697
],
[
0.002269,
-0.001395,
0.001588
],
[
-0.002269,
-0.001395,
-0.001588
],
[
-0.002269,
0.001395,
-0.001588
],
[
0.002269,
0.001395,
0.001588
],
[
0.0001,
0.002405,
-0.000139
],
[
-0.0001,
0.002405,
0.000139
],
[
-0.0001,
-0.002405,
0.000139
],
[
0.0001,
-0.002405,
-0.000139
],
[
0,
0.000939,
0
],
[
0,
-0.000939,
0
],
[
0,
0.003322,
0
],
[
0,
-0.003322,
0
],
[
-0.000385,
-0.0014,
0.000524
],
[
-0.000385,
0.0014,
0.000524
],
[
0.000385,
-0.0014,
-0.000524
],
[
0.000385,
0.0014,
-0.000524
],
[
-0.002444,
0.001006,
0.001078
],
[
0.002444,
0.001006,
-0.001078
],
[
0.002444,
-0.001006,
-0.001078
],
[
-0.002444,
-0.001006,
0.001078
],
[
0.002211,
0.000768,
0.000798
],
[
-0.002211,
0.000768,
-0.000798
],
[
-0.002211,
-0.000768,
-0.000798
],
[
0.002211,
-0.000768,
0.000798
]
] |
[
[
0.00532856982754944,
0,
-0.0007453610198129787
],
[
0,
0.00428060796229539,
0
],
[
-0.0007453610198129787,
0,
0.004279503215180108
]
] | false
| null | null | null | null | null | 0.005032
| 0.002792
| null |
CO_6530198726609923145011778
|
6530198726609923145011778962841712736558191610685248865438741841418937820389883781482433502585925735509130583083794937981721336055818029751506772535718668
|
5574475222271648021226097199849328767892082631824158449283787290583646227177582334811482569141899442559003087944590998857777117112889686632155238802224143
|
[
[
3.388158,
0,
-6.531955
],
[
7.9728,
6.7283,
0
],
[
7.9728,
-6.7283,
0
]
] |
[
[
12.08626,
3.28725,
-2.62457
],
[
7.2475,
-3.28725,
-3.90738
],
[
13.78034,
-3.28725,
-5.89055
],
[
5.55342,
3.28725,
-0.6414
],
[
2.98399,
1.10502,
-2.97405
],
[
14.65569,
1.10502,
-0.29193
],
[
16.34977,
-1.10502,
-3.5579
],
[
4.67807,
-1.10502,
-6.24003
],
[
6.72217,
0.88702,
-3.84583
],
[
14.30566,
0.88702,
-5.9521
],
[
12.61158,
-0.88702,
-2.68612
],
[
5.0281,
-0.88702,
-0.57985
],
[
10.51392,
-2.99338,
-4.89897
],
[
8.81984,
2.99338,
-1.63299
],
[
10.51392,
0.84309,
-4.89897
],
[
8.81984,
-0.84309,
-1.63299
],
[
11.23306,
-3.17286,
-1.7573
],
[
12.92714,
3.17286,
-5.02328
],
[
6.40662,
-3.17286,
-1.50868
],
[
8.1007,
3.17286,
-4.77465
],
[
12.42434,
-5.269,
-5.30811
],
[
8.6035,
-5.269,
-4.48983
],
[
6.90942,
5.269,
-1.22385
],
[
10.73026,
5.269,
-2.04213
],
[
12.60203,
-1.17443,
-5.40285
],
[
8.4258,
-1.17443,
-4.39509
],
[
6.73172,
1.17443,
-1.12911
],
[
10.90795,
1.17443,
-2.13687
]
] |
[
true,
true,
true
] |
In4Na12S12
|
InNa3S3
|
A3B3C
|
[
"In",
"Na",
"S"
] |
[
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] |
[
49,
49,
49,
49,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__Na3InS3__Mode_57_57_2_0.01_0"
] | null |
data/MD/8868/MD_1081573574056631666068868.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "2", "NELMIN": "4", "!ISIF": "2", "ENCUT": "550", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Accurate", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LASPH": ".TRUE."}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE S 06Sep2000", "PAW_PBE Na 08Apr2002"]}, "hash": "10815735740566316660688687638676510201335873483772166089670198438033115376338073997512921893586715350042651298846330711302701832450384497849879950986485153", "id": "MD_1081573574056631666068868"}
|
PO_1005569757776250216542361
|
10055697577762502165423615733157415804572800262796208704149913895947866032879091567667545819641229103876854103607523652338954170934617513486815758570302440
| 2025-04-16T21:37:22
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -239.021083
|
[
[
-0.008023,
0.006419,
0.002859
],
[
0.010044,
-0.006166,
-0.003327
],
[
0.006765,
-0.004858,
-0.004814
],
[
0.009348,
0.003947,
0.003577
],
[
-0.00781,
-0.001616,
-0.004345
],
[
-0.010706,
0.007513,
0.003651
],
[
-0.011644,
-0.004352,
-0.003362
],
[
0.004982,
-0.000062,
0.004324
],
[
-0.002512,
-0.001085,
0.005291
],
[
0.011084,
0.006005,
0.001982
],
[
-0.004306,
-0.004451,
-0.004352
],
[
0.0104,
-0.004536,
-0.004042
],
[
0.007134,
-0.000393,
-0.004406
],
[
-0.010091,
-0.006853,
-0.002532
],
[
0.007184,
0.004902,
0.001472
],
[
-0.00706,
0.003576,
0.004319
],
[
-0.000802,
-0.007209,
0.009611
],
[
0.002537,
0.006208,
-0.007506
],
[
0.000581,
0.008092,
-0.012247
],
[
-0.000796,
-0.004534,
0.010195
],
[
0.000298,
0.002408,
-0.008035
],
[
-0.000585,
0.004849,
-0.01046
],
[
-0.001783,
0.001767,
0.005425
],
[
0.001459,
0.000833,
0.006529
],
[
-0.000474,
-0.009182,
0.013004
],
[
-0.001441,
-0.007052,
0.01215
],
[
0.000155,
0.000703,
-0.008536
],
[
-0.001466,
0.005099,
-0.013538
],
[
-0.002964,
0.005304,
-0.005274
],
[
-0.001984,
0.007823,
-0.009333
],
[
0.000262,
-0.005461,
0.00843
],
[
0.000741,
-0.004966,
0.01039
],
[
0.000226,
0.000025,
-0.000192
],
[
0.000471,
0.001089,
0.000625
],
[
-0.000225,
-0.001245,
-0.000401
],
[
0.00025,
-0.000297,
0.000004
],
[
0.000127,
0.000035,
-0.000144
],
[
-0.000361,
0.000203,
0.000131
],
[
-0.000137,
0.000802,
0.000181
],
[
-0.000487,
0.001045,
0.00111
],
[
-0.000301,
0.000146,
-0.000334
],
[
0.000724,
-0.001218,
-0.000183
],
[
0.000668,
-0.000713,
-0.000449
],
[
-0.001083,
-0.00115,
-0.000526
],
[
0.0008,
-0.000661,
0.000263
],
[
-0.000157,
-0.000106,
0.000068
],
[
0.000653,
0.000251,
0.000057
],
[
-0.001084,
0.000914,
0.001226
],
[
0.00046,
0.001081,
0.000907
],
[
-0.000183,
0.000024,
-0.000148
],
[
-0.000375,
0.000027,
0.000161
],
[
0.000401,
-0.000158,
0.000581
],
[
-0.000126,
-0.000292,
-0.000736
],
[
0.00051,
0.000388,
0.000377
],
[
0.000288,
-0.000108,
0.000024
],
[
0.000499,
-0.001343,
-0.000092
],
[
0.000734,
-0.001074,
-0.000179
],
[
-0.000123,
-0.00046,
-0.000296
],
[
-0.000876,
-0.001106,
-0.000682
],
[
0.00011,
0.000273,
0.000365
],
[
0.000601,
0.000472,
0.00074
],
[
-0.000094,
-0.000285,
-0.000236
],
[
0.000006,
0.000225,
0.000088
],
[
-0.000443,
0.000547,
0.000589
]
] |
[
[
0.01731025758330676,
3.3704149279769594e-7,
-0.000001448030117204916
],
[
3.3704149279769594e-7,
0.017133803878808918,
-0.0002288074830457544
],
[
-0.000001448030117204916,
-0.0002288074830457544,
0.01742349728337766
]
] | false
| null | null | null | null | null | 0.015926
| 0.005715
| null |
CO_8252650298776603721688118
|
8252650298776603721688118761092215145687402561589934041124275874033654235066251752245858100556017884244572968065598628684022491896810746418074369952924996
|
12862732407578206667414165465395222340572774311603770636867638596890018714816616425012156963547908565404200407856682762260090194766287050915012926524047893
|
[
[
6.426265,
0,
0
],
[
0,
7.804573,
0
],
[
0,
3.802296,
27.113709
]
] |
[
[
0.00793,
4.85197,
6.20372
],
[
0.00252,
2.88426,
9.59691
],
[
0.01091,
6.84156,
2.81488
],
[
3.21734,
6.83263,
7.36473
],
[
3.21684,
1.0015,
3.97812
],
[
0.00454,
8.71578,
12.9894
],
[
3.21773,
4.86597,
10.75588
],
[
3.22218,
2.94092,
0.58714
],
[
0.0096,
8.6697,
26.54585
],
[
3.21569,
2.89466,
14.14443
],
[
3.2252,
4.7702,
24.31847
],
[
0.00329,
6.74567,
16.37735
],
[
0.00298,
10.60874,
23.15553
],
[
3.21836,
8.72766,
17.53581
],
[
3.22061,
6.7584,
20.92964
],
[
0.00656,
4.77794,
19.76897
],
[
0.00142,
0.94587,
6.20992
],
[
0.01092,
2.9332,
2.83037
],
[
0.00096,
6.78963,
9.60788
],
[
3.21768,
2.93162,
7.3624
],
[
3.22724,
4.90621,
3.97509
],
[
3.21293,
8.76491,
10.75312
],
[
0.02262,
4.77347,
26.54231
],
[
3.23583,
6.83753,
0.58503
],
[
0.00157,
4.81328,
12.98429
],
[
3.21578,
6.79999,
14.14082
],
[
0.01518,
6.70551,
23.16271
],
[
0.00155,
2.84677,
16.3863
],
[
3.22483,
8.67617,
24.30688
],
[
3.21499,
4.82042,
17.53268
],
[
3.21624,
10.66608,
20.91757
],
[
0.00475,
8.68012,
19.76329
],
[
5.51384,
2.79123,
7.2754
],
[
5.7218,
6.92132,
7.41659
],
[
5.72134,
1.09882,
4.02965
],
[
2.29822,
1.09064,
6.29759
],
[
5.52087,
4.77315,
3.87986
],
[
5.51019,
8.62861,
10.66938
],
[
2.30718,
3.06838,
2.9071
],
[
2.51183,
4.7602,
6.15754
],
[
2.29821,
6.92636,
9.68496
],
[
2.50719,
2.79343,
9.54907
],
[
2.515,
6.72981,
2.76996
],
[
5.72069,
4.95636,
10.80322
],
[
5.72576,
2.79873,
0.64238
],
[
5.52856,
6.94503,
0.49042
],
[
2.3147,
4.66643,
26.64167
],
[
2.50765,
8.6269,
12.93794
],
[
5.72049,
2.98438,
14.19552
],
[
5.51203,
6.65333,
14.05668
],
[
2.29826,
4.95707,
13.07567
],
[
2.51254,
8.81184,
26.49104
],
[
5.72844,
4.88138,
24.36158
],
[
5.51987,
8.54238,
24.22672
],
[
2.30841,
6.83851,
23.25376
],
[
2.50792,
6.6553,
16.32867
],
[
2.50866,
10.51265,
23.10273
],
[
2.29826,
2.98382,
16.46543
],
[
5.72155,
8.81879,
17.58237
],
[
5.51157,
4.68568,
17.44971
],
[
5.72558,
6.8511,
20.97544
],
[
5.51298,
10.5195,
20.83484
],
[
2.30129,
8.81897,
19.85659
],
[
2.50963,
4.68923,
19.71784
]
] |
[
true,
true,
true
] |
Cu16In16S32
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 64
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__WZ_derived__11__Mode_97_97_2_0.01_0"
] | null |
data/MD/3228/MD_1038447957270255956023228.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "4", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "10384479572702559560232285460498261955924585976477938599267749164258684051069613314858518070612648722197577901383867365405843587272973885433616416199591218", "id": "MD_1038447957270255956023228"}
|
PO_1005994723508323002552238
|
10059947235083230025522386016405511956908262084675881132494153781708011770775914352237149560330312440446292738327171744092287330392460602155812388331246805
| 2025-04-16T15:44:13
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -119.519299
|
[
[
-0.018002,
0.037577,
-0.009439
],
[
0.006767,
0.007704,
-0.008828
],
[
0.006736,
-0.007738,
-0.008858
],
[
-0.006682,
-0.007236,
-0.00844
],
[
0.017402,
0.037306,
-0.009733
],
[
0.01753,
-0.037191,
-0.009757
],
[
-0.006706,
0.007203,
-0.00836
],
[
-0.018147,
-0.03754,
-0.009498
],
[
0.000763,
-0.001026,
0.000584
],
[
0.002221,
0.001224,
0.002384
],
[
0.002223,
-0.001221,
0.002374
],
[
-0.001302,
0.000126,
0.001588
],
[
-0.001033,
-0.000455,
0.001094
],
[
0.000822,
0.00107,
0.000562
],
[
-0.001066,
0.000408,
0.001108
],
[
-0.001359,
-0.000109,
0.001577
],
[
-0.004705,
-0.018501,
0.017383
],
[
0.018705,
-0.021462,
-0.024663
],
[
-0.018172,
0.003214,
0.004337
],
[
-0.009488,
0.007542,
0.018269
],
[
0.009625,
0.006572,
0.018287
],
[
-0.018173,
-0.003111,
0.004261
],
[
0.017748,
0.004211,
0.004297
],
[
0.004789,
-0.018532,
0.017832
],
[
0.004711,
0.018382,
0.017801
],
[
-0.01867,
0.021451,
-0.025002
],
[
-0.018594,
-0.021355,
-0.024958
],
[
0.009746,
-0.006629,
0.018428
],
[
0.018762,
0.021549,
-0.024633
],
[
-0.004572,
0.018298,
0.017355
],
[
-0.009615,
-0.007552,
0.018437
],
[
0.017734,
-0.004179,
0.004213
]
] |
[
[
0.01706161458425895,
-2.683848924129801e-7,
0.00009676211597856816
],
[
-2.683848924129801e-7,
0.01697440197724298,
6.241509125883259e-8
],
[
0.00009676211597856816,
6.241509125883259e-8,
0.017164249960324975
]
] | false
| null | null | null | null | null | 0.042764
| 0.020553
| null |
CO_8127591713723464171602801
|
8127591713723464171602801452018913084521799210459595392779499803718473358462808096879555421881746800721721699049110683767515357408257711900064164581021296
|
13049130671127037573266252988076549993772534873544650150379166347491074601166656809824492191568323960509423483193646134372257041438575918337129354371204499
|
[
[
6.427279,
0,
0
],
[
0,
7.806269,
0
],
[
0,
0,
13.55778
]
] |
[
[
0.00387,
5.87876,
12.44874
],
[
6.4251,
0.0205,
9.05465
],
[
6.42511,
3.88266,
2.27576
],
[
3.2118,
3.92399,
11.28246
],
[
3.21662,
1.92562,
1.10952
],
[
3.21661,
1.97749,
7.88837
],
[
3.2118,
7.78539,
4.50356
],
[
0.00387,
5.83066,
5.66989
],
[
6.42545,
1.98118,
12.4404
],
[
6.42498,
3.92056,
9.05053
],
[
6.42495,
7.78881,
2.27159
],
[
3.21147,
0.01751,
11.28601
],
[
3.21189,
5.82516,
1.1173
],
[
6.42544,
1.92195,
5.66143
],
[
3.21188,
5.88425,
7.89627
],
[
3.2115,
3.88565,
4.50707
],
[
0.91453,
0.14122,
11.37306
],
[
0.7069,
3.80704,
11.23937
],
[
0.71298,
1.81726,
1.06397
],
[
4.13067,
1.85315,
12.34148
],
[
0.91531,
5.95184,
1.21301
],
[
0.71297,
2.08587,
7.84282
],
[
3.92338,
5.98834,
12.49303
],
[
4.12732,
7.66837,
2.18155
],
[
4.12733,
4.04101,
8.96044
],
[
3.9239,
7.70633,
9.10181
],
[
3.92389,
4.00309,
2.32288
],
[
0.91528,
5.75757,
7.99193
],
[
0.70689,
0.09607,
4.46044
],
[
0.91453,
3.76196,
4.59417
],
[
4.13067,
2.04999,
5.56254
],
[
3.92338,
5.72106,
5.71419
]
] |
[
true,
true,
true
] |
Cu8In8S16
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 32
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__WZ_derived__2__Mode_20_20_2_0.01_0"
] | null |
data/MD/9123/MD_4532401826319055310309123.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "8", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "4532401826319055310309123644974907088283637412007226816361318969016775652611585469449390622099054169159076688900297121343980741180700076665180565401993691", "id": "MD_4532401826319055310309123"}
|
PO_1006091266949620619033001
|
10060912669496206190330017154466006219026645099138085794025952777560587922042366559538722909924087080793531436262970052195001365484945843716050024440097100
| 2025-04-16T17:41:23
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -59.781605
|
[
[
0.000002,
0.007027,
0.017965
],
[
0.000002,
0.007027,
0.017965
],
[
0.000022,
-0.007103,
0.016909
],
[
0.000022,
-0.007103,
0.016909
],
[
0.000072,
-0.006649,
0.01477
],
[
0.000072,
-0.006649,
0.01477
],
[
-0.000069,
0.00677,
0.014232
],
[
-0.000069,
0.00677,
0.014232
],
[
0.000012,
-0.021741,
-0.026961
],
[
0.000012,
-0.021741,
-0.026961
],
[
0.000012,
0.008168,
-0.00545
],
[
0.000012,
0.008168,
-0.00545
],
[
-0.000043,
0.021102,
-0.027416
],
[
-0.000043,
0.021102,
-0.027416
],
[
-0.000006,
-0.007574,
-0.004049
],
[
-0.000006,
-0.007574,
-0.004049
]
] |
[
[
0.019646828939672418,
-0.0000014917206810860988,
9.736754236377883e-7
],
[
-0.0000014917206810860988,
0.01787909624202151,
0.00024085983716783495
],
[
9.736754236377883e-7,
0.00024085983716783495,
0.01713083916197412
]
] | false
| null | null | null | null | null | 0.034635
| 0.019653
| null |
CO_8571192917308687543712317
|
85711929173086875437123179878560163602516718226292638164503113695558741596756499223066423697729180525690203926150311093136335935516291599963241240678083
|
6749710103106460157809931908436352491300757198353344603952207042223969935407798289973267085312289741257024567295209171791613056689683799291864746736498191
|
[
[
7.813039303,
0,
0
],
[
0,
6.428959846,
0
],
[
0,
0,
6.766290188
]
] |
[
[
1.99291,
0.0546,
4.56319
],
[
5.89943,
0.0546,
4.56319
],
[
1.99296,
3.26962,
2.26161
],
[
5.89948,
3.26962,
2.26161
],
[
0.03969,
0.05515,
1.17707
],
[
3.94621,
0.05515,
1.17707
],
[
0.03989,
3.26871,
5.64708
],
[
3.94641,
3.26871,
5.64708
],
[
0.03967,
5.56859,
5.82141
],
[
3.94619,
5.56859,
5.82141
],
[
1.99294,
5.77209,
2.16703
],
[
5.89946,
5.77209,
2.16703
],
[
0.03972,
2.34833,
1.01204
],
[
3.94624,
2.34833,
1.01204
],
[
1.9931,
2.55972,
4.66036
],
[
5.89962,
2.55972,
4.66036
]
] |
[
true,
true,
true
] |
Cu4In4S8
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__WZ-CA_CIS__Mode_21_21_2_0.01_0"
] | null |
data/MD/2819/MD_2438519972612657778002819.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "2", "NELMIN": "4", "!ISIF": "2", "ENCUT": "550", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-8", "PREC": "Accurate", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "150"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "2438519972612657778002819764362510192753838725210913865782060100855496362172408859032339709318513252798778458302322163205383031305954775002608912981848502", "id": "MD_2438519972612657778002819"}
|
PO_1006180170435508787180369
|
10061801704355087871803698547086415584684126761264797712967989199314127966232305488376822364832755172056001968365782883604069690254306526591151537259241601
| 2025-04-16T17:04:26
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -239.021087
|
[
[
0.008279,
-0.004596,
-0.005266
],
[
-0.005221,
0.000146,
0.004054
],
[
-0.012668,
0.005362,
0.003554
],
[
-0.009006,
-0.004775,
-0.000488
],
[
0.013083,
0.005826,
0.004456
],
[
-0.003885,
0.004131,
-0.002234
],
[
0.00391,
0.00379,
-0.001752
],
[
-0.007296,
-0.005026,
-0.004986
],
[
0.004987,
0.00492,
-0.002872
],
[
0.003985,
0.000089,
0.003231
],
[
-0.009158,
-0.007116,
0.007385
],
[
0.008255,
-0.005135,
-0.000628
],
[
0.008481,
-0.005027,
-0.001339
],
[
-0.009039,
-0.004263,
-0.002643
],
[
0.010301,
0.005551,
-0.002209
],
[
-0.00787,
0.007034,
0.002832
],
[
-0.000804,
0.00588,
-0.012241
],
[
-0.002639,
-0.00646,
0.011091
],
[
0.001536,
-0.000048,
0.009805
],
[
-0.001263,
0.006246,
-0.006852
],
[
0.003219,
-0.006004,
0.010187
],
[
0.00296,
-0.003848,
-0.001238
],
[
0.011038,
-0.006714,
0.0042
],
[
0.001284,
0.006941,
-0.014784
],
[
-0.003823,
-0.004878,
-0.002066
],
[
-0.002882,
-0.000231,
0.008371
],
[
-0.003244,
0.004494,
-0.010833
],
[
0.001045,
0.005158,
-0.006442
],
[
-0.00138,
0.0084,
-0.000014
],
[
-0.000694,
0.004663,
-0.008627
],
[
-0.001439,
-0.006073,
0.00794
],
[
0.000556,
-0.009063,
0.009885
],
[
0.000194,
0.000216,
0.000126
],
[
-0.000758,
-0.000654,
-0.001024
],
[
0.001555,
0.001491,
0.000442
],
[
0.000222,
0.000142,
0.000072
],
[
0.000046,
-0.000229,
-0.000282
],
[
-0.000794,
-0.000225,
-0.000106
],
[
0.000027,
-0.000147,
-0.000273
],
[
0.000863,
-0.000541,
-0.000592
],
[
-0.000385,
0.000372,
0.000172
],
[
-0.000687,
0.001008,
-0.000503
],
[
-0.001082,
0.001518,
0.000298
],
[
0.000178,
0.000158,
0.000772
],
[
-0.000347,
0.001066,
0.000066
],
[
-0.000263,
0.00035,
-0.000053
],
[
-0.001086,
-0.001039,
0.000624
],
[
-0.000562,
0.000016,
0.000729
],
[
0.000112,
0.000637,
-0.000344
],
[
0.000162,
0.000363,
0.000013
],
[
0.000021,
-0.00038,
-0.000248
],
[
0.001272,
-0.000109,
-0.000583
],
[
-0.000846,
-0.000889,
-0.000573
],
[
-0.000227,
-0.00024,
-0.000067
],
[
0.001,
-0.000788,
-0.000061
],
[
0.000488,
-0.00094,
-0.000184
],
[
0.001071,
-0.00098,
0.000493
],
[
-0.000288,
-0.000115,
0.000222
],
[
-0.000888,
-0.001218,
0.000137
],
[
-0.00029,
-0.000107,
0.000345
],
[
0.000941,
0.000872,
0.000535
],
[
0.000576,
0.000146,
-0.000044
],
[
-0.000197,
0.000278,
-0.000031
],
[
-0.000634,
0.000592,
0.000445
]
] |
[
[
0.017313322164287572,
7.364980768542245e-7,
0.000002122113102800308
],
[
7.364980768542245e-7,
0.017141830459544802,
-0.00022426366440211136
],
[
0.000002122113102800308,
-0.00022426366440211136,
0.01743448858094834
]
] | false
| null | null | null | null | null | 0.016383
| 0.005608
| null |
CO_8585391891037516661926201
|
8585391891037516661926201583633409559008843085612423390369339279298202931711321983636018754181860980493762758068771456750069343922769623800626432863870087
|
6617816427866510264498935973493257016200941737808417651100026928354789050732354215104967660693736230438007283509010585611162531219869258426489665906170421
|
[
[
6.426265,
0,
0
],
[
0,
7.804573,
0
],
[
0,
3.802296,
27.113709
]
] |
[
[
0.00618,
4.85315,
6.2046
],
[
0.00416,
2.88359,
9.59612
],
[
0.01301,
6.84045,
2.81399
],
[
3.21931,
6.83357,
7.36517
],
[
3.21459,
1.0007,
3.97718
],
[
0.00382,
8.71613,
12.99004
],
[
3.21607,
4.86509,
10.75572
],
[
3.22351,
2.94145,
0.58815
],
[
0.00879,
8.66905,
26.54673
],
[
3.21644,
2.89529,
14.14429
],
[
3.22573,
4.7705,
24.31721
],
[
0.0035,
6.74574,
16.37699
],
[
0.00282,
10.60924,
23.15521
],
[
3.21826,
8.72739,
17.53583
],
[
3.22026,
6.75832,
20.93004
],
[
0.00666,
4.77756,
19.76913
],
[
0.00143,
0.94333,
6.21418
],
[
0.01193,
2.93566,
2.82676
],
[
0.00077,
6.79119,
9.60363
],
[
3.21778,
2.92952,
7.36573
],
[
3.22667,
4.90784,
3.97156
],
[
3.21224,
8.76659,
10.75136
],
[
0.02009,
4.77513,
26.54253
],
[
3.23586,
6.8363,
0.5892
],
[
0.00222,
4.81245,
12.98718
],
[
3.21606,
6.79869,
14.14152
],
[
0.01584,
6.70477,
23.1632
],
[
0.00106,
2.84674,
16.38496
],
[
3.22453,
8.67555,
24.30588
],
[
3.21475,
4.821,
17.53258
],
[
3.21657,
10.66621,
20.91765
],
[
0.00478,
8.68094,
19.76336
],
[
5.51385,
2.79114,
7.27529
],
[
5.72228,
6.92199,
7.41724
],
[
5.72066,
1.09775,
4.02934
],
[
2.29823,
1.09047,
6.29759
],
[
5.52091,
4.77324,
3.87993
],
[
5.51035,
8.62877,
10.6695
],
[
2.30712,
3.06873,
2.90729
],
[
2.51132,
4.76079,
6.15821
],
[
2.29827,
6.92628,
9.68479
],
[
2.50775,
2.79255,
9.54921
],
[
2.51568,
6.72895,
2.7697
],
[
5.72021,
4.95587,
10.80276
],
[
5.72621,
2.79805,
0.64247
],
[
5.52861,
6.94485,
0.49048
],
[
2.31538,
4.66694,
26.64146
],
[
2.50748,
8.62721,
12.93813
],
[
5.72063,
2.98456,
14.19603
],
[
5.51189,
6.65319,
14.05663
],
[
2.29812,
4.95723,
13.07585
],
[
2.51221,
8.81182,
26.49151
],
[
5.72873,
4.88159,
24.36155
],
[
5.52015,
8.54261,
24.22691
],
[
2.30814,
6.83876,
23.25381
],
[
2.50793,
6.65513,
16.32872
],
[
2.50853,
10.51261,
23.10249
],
[
2.29833,
2.98368,
16.46525
],
[
5.72157,
8.81884,
17.58209
],
[
5.51172,
4.68581,
17.44974
],
[
5.72545,
6.85093,
20.97553
],
[
5.51274,
10.51931,
20.83478
],
[
2.30137,
8.81894,
19.85666
],
[
2.50972,
4.6892,
19.7179
]
] |
[
true,
true,
true
] |
Cu16In16S32
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 64
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__WZ_derived__11__Mode_98_98_2_0.01_0"
] | null |
data/MD/3228/MD_1038447957270255956023228.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "4", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "10384479572702559560232285460498261955924585976477938599267749164258684051069613314858518070612648722197577901383867365405843587272973885433616416199591218", "id": "MD_1038447957270255956023228"}
|
PO_1006332085915764135563591
|
10063320859157641355635916395534874445789832911927957794076337215959877602676560050613856730292289556664959838404957905446188667441369311875682025934730787
| 2025-04-16T16:50:24
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -239.03157
|
[
[
-0.010888,
-0.003032,
0.001215
],
[
0.004953,
0.002151,
0.00595
],
[
0.011558,
0.000373,
-0.006398
],
[
0.009188,
-0.003211,
0.008686
],
[
-0.00072,
0.003907,
-0.005881
],
[
-0.009497,
-0.004372,
-0.008604
],
[
-0.004784,
-0.001321,
-0.00101
],
[
-0.004154,
-0.000795,
0.010016
],
[
0.005258,
0.001372,
-0.009061
],
[
0.005803,
0.00053,
0.001222
],
[
0.009088,
0.00528,
0.006163
],
[
-0.011437,
-0.000366,
0.005494
],
[
-0.001863,
-0.000188,
-0.005733
],
[
-0.002951,
0.000406,
0.00665
],
[
-0.012417,
0.001637,
-0.008485
],
[
0.012454,
0.004263,
-0.001771
],
[
-0.004465,
0.004284,
0.003402
],
[
0.004341,
0.000159,
-0.010911
],
[
0.001505,
-0.001044,
0.003908
],
[
0.001454,
0.004642,
0.014147
],
[
0.003051,
-0.003017,
-0.010048
],
[
-0.00354,
0.000006,
0.00953
],
[
0.002281,
-0.000691,
-0.008212
],
[
-0.007842,
0.004981,
-0.007888
],
[
-0.006345,
0.002246,
0.001356
],
[
0.005407,
-0.000035,
0.000065
],
[
-0.000916,
-0.001234,
-0.006702
],
[
-0.001538,
-0.000261,
0.011823
],
[
0.006474,
-0.007186,
0.009095
],
[
-0.004625,
-0.001391,
0.008959
],
[
-0.002419,
-0.002103,
-0.015352
],
[
0.008465,
-0.006456,
-0.00266
],
[
-0.000074,
0.00051,
-0.000198
],
[
0.001021,
-0.000711,
0.000171
],
[
0.000198,
0.000873,
0.000675
],
[
0.000638,
0.000614,
-0.000728
],
[
-0.000076,
0.000765,
-0.000205
],
[
-0.001301,
-0.000711,
-0.000582
],
[
-0.000852,
-0.001097,
0.000491
],
[
-0.000209,
0.000061,
0.000446
],
[
0.000335,
0.00039,
0.000191
],
[
0.000446,
0.000836,
-0.001306
],
[
0.000891,
-0.001669,
-0.000677
],
[
0.00053,
0.000822,
0.000647
],
[
-0.000305,
-0.000149,
-0.000732
],
[
0.000853,
0.001383,
0.000698
],
[
-0.000019,
0.00021,
-0.000598
],
[
0.000239,
0.00066,
0.000389
],
[
-0.0008,
0.000299,
-0.000452
],
[
0.000122,
-0.000987,
0.00077
],
[
-0.000714,
-0.000474,
-0.000219
],
[
0.000675,
-0.000601,
0.000627
],
[
0.001325,
0.000684,
0.000896
],
[
-0.00065,
-0.001133,
-0.000221
],
[
-0.000119,
-0.00042,
0.000219
],
[
-0.000881,
0.000616,
0.000735
],
[
-0.000482,
-0.000119,
0.000639
],
[
0.000227,
-0.000054,
-0.000343
],
[
-0.000721,
-0.000427,
-0.000389
],
[
-0.000076,
-0.00007,
0.000397
],
[
-0.000072,
-0.000385,
0.000173
],
[
-0.001535,
0.000807,
-0.000268
],
[
-0.000761,
-0.000947,
0.000735
],
[
0.001267,
0.000893,
-0.000945
]
] |
[
[
0.017251000695665628,
-0.000004306641296859448,
-0.000004431471479377114
],
[
-0.000004306641296859448,
0.017070159210252282,
-0.0000015291697358413982
],
[
-0.000004431471479377114,
-0.0000015291697358413982,
0.017260431615954835
]
] | false
| null | null | null | null | null | 0.015683
| 0.005645
| null |
CO_6749293133253229424285172
|
6749293133253229424285172312665928321706418606832512432552608058256321479957038515865285299785940774398548115286105373158902328440133648863987237946733341
|
5852234479660138582911316384038080459307754418026322368506620359576585110269800020384267451078841816635758637209002929168056737708562811247522424631664863
|
[
[
6.42587,
0,
0
],
[
0,
7.807289,
0
],
[
0,
0,
27.107135
]
] |
[
[
0.00507,
3.88392,
9.04171
],
[
6.42442,
5.87619,
12.42462
],
[
0.00076,
1.93455,
5.64892
],
[
3.20851,
5.84077,
7.87017
],
[
3.21731,
0.02436,
11.26008
],
[
3.21448,
7.80349,
4.48288
],
[
3.21293,
1.97114,
14.65313
],
[
0.00074,
3.90231,
2.26473
],
[
0.00481,
3.92568,
15.82077
],
[
3.21298,
5.84108,
1.09303
],
[
3.21725,
7.7839,
18.03666
],
[
0.00002,
1.93466,
19.2072
],
[
0.00173,
1.9367,
25.987
],
[
3.21462,
7.80455,
24.8124
],
[
3.2181,
5.8384,
21.43125
],
[
0.0007,
3.89953,
22.59729
],
[
6.42556,
7.78742,
9.03145
],
[
6.41292,
5.84401,
5.64996
],
[
6.42571,
1.97,
12.42249
],
[
3.21494,
1.93974,
7.87925
],
[
3.21139,
3.93162,
11.26981
],
[
6.41906,
7.79669,
2.25352
],
[
6.42567,
0.02188,
15.81075
],
[
3.20565,
3.89116,
4.49459
],
[
3.21572,
5.87012,
14.65666
],
[
3.20281,
1.94405,
1.10638
],
[
6.41635,
5.84639,
25.97414
],
[
0.00441,
5.84172,
19.19529
],
[
3.21224,
3.88052,
18.0434
],
[
3.20636,
3.89092,
24.82263
],
[
3.2052,
1.94266,
21.43549
],
[
6.41828,
7.79968,
22.58692
],
[
0.91735,
1.81821,
7.96816
],
[
0.70582,
5.95946,
7.8317
],
[
0.71183,
0.13457,
11.21485
],
[
4.12893,
0.10118,
8.93569
],
[
0.9167,
3.80573,
11.3654
],
[
0.70922,
7.67207,
4.43891
],
[
3.92477,
3.77779,
9.08566
],
[
4.12061,
5.72879,
5.5479
],
[
4.12839,
2.09085,
12.33297
],
[
3.92216,
5.75691,
12.47033
],
[
3.92349,
2.06354,
5.69693
],
[
0.90954,
4.01134,
4.58891
],
[
0.70983,
1.85086,
14.60962
],
[
0.9166,
5.99063,
14.74465
],
[
4.12331,
0.10754,
2.15909
],
[
4.13041,
7.70782,
15.71323
],
[
0.91005,
1.82647,
1.2033
],
[
0.70868,
5.96819,
1.04834
],
[
3.92172,
3.77472,
2.30995
],
[
3.92577,
4.03648,
15.86338
],
[
0.71234,
7.67846,
17.99227
],
[
0.91823,
4.00344,
18.14356
],
[
4.12241,
5.72895,
25.8766
],
[
3.92163,
2.05226,
19.24741
],
[
3.92268,
2.06279,
26.03063
],
[
4.13139,
5.71861,
19.11053
],
[
0.70972,
7.67746,
24.77015
],
[
0.91094,
4.01051,
24.92057
],
[
0.91056,
1.82653,
21.53082
],
[
0.71314,
5.96717,
21.38301
],
[
4.12508,
0.10846,
22.48993
],
[
3.92282,
3.76884,
22.64189
]
] |
[
true,
true,
true
] |
Cu16In16S32
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 64
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__WZ_derived__19__Mode_99_99_2_0.01_0"
] | null |
data/MD/3228/MD_1038447957270255956023228.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "4", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "10384479572702559560232285460498261955924585976477938599267749164258684051069613314858518070612648722197577901383867365405843587272973885433616416199591218", "id": "MD_1038447957270255956023228"}
|
PO_4963466900742852148357127
|
4963466900742852148357127501280165003968923696230576393934411431744986907009173998262218907249180172646225570816069421428437526368091946627088356457602730
| 2025-04-16T18:07:18
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -164.64635
|
[
[
0.00102,
-0.001101,
0.001277
],
[
0.000633,
-0.000193,
-0.00222
],
[
-0.00026,
-0.000612,
-0.003032
],
[
-0.000371,
-0.001518,
0.00295
],
[
0.000091,
-0.000029,
-0.003543
],
[
0.001728,
-0.001324,
0.001979
],
[
0.000034,
-0.000121,
-0.004163
],
[
0.001477,
0.00078,
-0.003064
],
[
0.0009,
-0.000445,
0.002579
],
[
0.000258,
0.000047,
0.000065
],
[
-0.000896,
-0.003334,
0.000123
],
[
-0.002959,
0.002095,
0.002306
],
[
-0.000525,
0.004436,
0.003531
],
[
0.0029,
0.003127,
0.003345
],
[
0.000771,
-0.001632,
0.005047
],
[
0.001085,
0.004461,
0.005367
],
[
-0.003148,
-0.003264,
-0.000783
],
[
-0.001832,
0.000438,
0.007906
],
[
-0.002207,
-0.000741,
-0.003441
],
[
-0.000161,
-0.000401,
0.001633
],
[
-0.002458,
0.001205,
-0.004454
],
[
0.002381,
-0.000477,
0.001621
],
[
-0.001528,
-0.001046,
-0.001646
],
[
-0.000094,
-0.000091,
0.000026
],
[
0.001407,
0.002075,
0.000176
],
[
-0.003128,
-0.000477,
-0.005826
],
[
-0.000769,
0.000331,
0.00438
],
[
-0.000127,
-0.000278,
-0.004963
],
[
-0.000697,
0.001213,
0.004136
],
[
0.002051,
-0.001317,
0.004317
],
[
-0.003181,
-0.000631,
-0.005786
],
[
0.002943,
0.001107,
-0.005501
],
[
-0.000117,
-0.003109,
0.001974
],
[
0.000218,
-0.001382,
-0.00438
],
[
0.002131,
0.001958,
-0.005496
],
[
-0.001644,
0.0008,
0.005024
],
[
0.000287,
-0.002552,
0.000808
],
[
0.001665,
0.000271,
-0.001073
],
[
0.001355,
0.000412,
0.00089
],
[
0.000767,
0.001318,
-0.002091
]
] |
[
[
-0.00017277745562270036,
0.000007271358131653996,
0.000002371773467835638
],
[
0.000007271358131653996,
-0.00021031389150576226,
-0.0000011983697521695857
],
[
0.000002371773467835638,
-0.0000011983697521695857,
0.0001534849509145952
]
] | false
| null | null | null | null | null | 0.008127
| 0.003955
| null |
CO_9213048767206140246705132
|
9213048767206140246705132620210592855708567561880170830497616906235167147548894331545557025092373513487004273973119230761086652739702468713761557456986532
|
2781892073495105576959615814997218180585365921360268156631992308721030785675125295670616555865077656193496037469854883766315936325938067864929254977385567
|
[
[
5.600244697,
0.000145128,
-0.00009354
],
[
0.000241813,
5.600777301,
0.000352929
],
[
-2.799776949,
-2.801792575,
28.145855361
]
] |
[
[
-0.00328,
2.80506,
2.82484
],
[
2.79754,
2.80391,
0.01811
],
[
2.79884,
0.00129,
25.3434
],
[
-0.0043,
0.00497,
5.6363
],
[
-0.00154,
0.00087,
22.53063
],
[
-0.00613,
2.80496,
8.4554
],
[
-0.00298,
2.80251,
19.72138
],
[
2.79573,
2.80343,
16.90835
],
[
2.79442,
2.80474,
11.26282
],
[
2.79618,
0.00362,
14.08483
],
[
-0.00052,
0.00636,
0.00803
],
[
2.80016,
0.00177,
2.82182
],
[
-0.0001,
2.7971,
25.35063
],
[
2.79812,
2.80185,
22.53818
],
[
2.79269,
2.80261,
5.63337
],
[
2.79591,
0.00231,
8.44275
],
[
2.79815,
0.00284,
19.72003
],
[
-0.00417,
0.00516,
11.26719
],
[
-0.00271,
0.0036,
16.90043
],
[
-0.0041,
2.8042,
14.08433
],
[
1.40038,
1.57364,
26.75515
],
[
1.39323,
4.38303,
1.41954
],
[
-1.39945,
-1.57093,
26.75198
],
[
4.2025,
1.22534,
1.41954
],
[
4.0188,
4.20087,
4.23003
],
[
-1.39628,
1.57874,
23.94047
],
[
1.5743,
1.40435,
4.22604
],
[
1.39327,
-1.57642,
23.94111
],
[
1.57102,
4.19911,
7.04338
],
[
4.01882,
1.40902,
7.04321
],
[
1.57938,
1.40354,
21.1286
],
[
-1.58466,
-1.39927,
21.12858
],
[
4.19474,
4.38786,
9.8587
],
[
1.39485,
-1.21593,
18.31299
],
[
-1.40222,
1.22202,
18.31251
],
[
1.39648,
1.22211,
9.85618
],
[
-1.2286,
1.40846,
12.67404
],
[
1.21972,
1.40762,
15.49535
],
[
1.21871,
4.20168,
12.67445
],
[
-1.22857,
-1.40069,
15.4962
]
] |
[
true,
true,
true
] |
Cu10In10S20
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 40
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Formation_energy_and_XRD__ZB_derived_2__226_0"
] | null |
data/MD/9629/MD_1098643939914459677119629.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "NSW": "100", "EDIFFG": "-0.01", "PREC": "Accurate", "SIGMA": "0.01", "NPAR": "2", "KPAR": "4", "NELMIN": "4", "ISIF": "3", "ENCUT": "350", "IBRION": "1", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-6", "NELM": "100"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme \nAuto ! fully automatic\n 55 ! length (R_k)\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "10986439399144596771196297358951304860327517378452425124844490340549137543638645927326260625370494055955744549033400856197930111840113090447473953414644141", "id": "MD_1098643939914459677119629"}
|
PO_4963055254622970873518506
|
4963055254622970873518506956718802903887531834604853290485287651189722830580340966849556418144027889035412656618424519681975276718260174953322071327767515
| 2025-04-16T15:43:48
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -239.022501
|
[
[
0.011487,
-0.002479,
0.007768
],
[
0.012279,
0.001123,
0.006999
],
[
0.010073,
0.002752,
0.00188
],
[
-0.006788,
0.005205,
-0.00273
],
[
-0.006668,
-0.001445,
-0.00616
],
[
0.005819,
0.004939,
-0.003121
],
[
-0.01052,
0.000351,
0.003209
],
[
-0.019671,
0.002885,
-0.003063
],
[
0.021077,
-0.000072,
0.002608
],
[
-0.011499,
-0.003259,
0.007211
],
[
-0.024372,
-0.001997,
-0.007169
],
[
0.00596,
0.000496,
-0.006554
],
[
0.025887,
-0.002976,
-0.00379
],
[
-0.011824,
0.000824,
0.00838
],
[
-0.021013,
0.000253,
0.004788
],
[
0.01642,
0.003654,
-0.004541
],
[
0.00015,
0.00029,
-0.000367
],
[
0.000192,
0.000561,
0.000624
],
[
0.000942,
0.000022,
0.000454
],
[
-0.000059,
-0.000002,
0.000664
],
[
-0.001986,
-0.000114,
-0.000693
],
[
0.000691,
0.000047,
0.00036
],
[
0.001241,
0.000888,
-0.000067
],
[
-0.001321,
-0.000075,
-0.001915
],
[
0.001558,
0.000075,
-0.000075
],
[
0.000822,
0.00003,
-0.000357
],
[
0.002056,
-0.000109,
-0.001444
],
[
0.002131,
-0.000132,
0.000053
],
[
-0.00278,
-0.000507,
-0.001195
],
[
-0.001054,
0.000305,
0.000765
],
[
-0.002184,
0.000388,
-0.000475
],
[
0.001885,
0.000068,
-0.001595
],
[
0.00533,
-0.003072,
-0.001192
],
[
0.011166,
0.004987,
-0.002745
],
[
0.015641,
0.00179,
-0.001005
],
[
-0.001765,
-0.001733,
0.00178
],
[
0.011149,
-0.0033,
-0.006364
],
[
0.00111,
-0.003033,
0.00027
],
[
-0.01978,
-0.004038,
0.002958
],
[
-0.001041,
-0.004586,
0.000376
],
[
-0.011264,
0.005945,
0.005025
],
[
-0.024628,
-0.004912,
0.00226
],
[
-0.0134,
0.003226,
-0.001489
],
[
0.016052,
0.001883,
-0.000862
],
[
0.033513,
-0.003511,
-0.000195
],
[
0.015017,
0.003099,
-0.007278
],
[
-0.008739,
0.005884,
-0.003546
],
[
-0.014258,
0.000554,
0.00883
],
[
0.020505,
-0.005307,
0.003842
],
[
0.002581,
0.000077,
0.001227
],
[
-0.005467,
-0.003485,
-0.00087
],
[
-0.038546,
-0.003082,
-0.000854
],
[
0.04212,
0.00466,
-0.001288
],
[
0.019205,
-0.001728,
0.000119
],
[
-0.014378,
0.002958,
-0.001045
],
[
-0.020314,
0.000648,
-0.00069
],
[
-0.010628,
-0.00294,
-0.004531
],
[
-0.045568,
0.000849,
0.001412
],
[
0.024094,
-0.004828,
0.002992
],
[
0.009558,
0.005245,
0.004614
],
[
0.036683,
-0.000679,
-0.00035
],
[
0.016011,
-0.002292,
0.007667
],
[
-0.015984,
0.002968,
-0.007658
],
[
-0.032907,
-0.004235,
-0.001863
]
] |
[
[
0.017323477099635384,
-0.000012077320158584104,
0.000011627931501520511
],
[
-0.000012077320158584104,
0.01720730389027532,
0.00018991663968237577
],
[
0.000011627931501520511,
0.00018991663968237577,
0.017394137224449508
]
] | false
| null | null | null | null | null | 0.045598
| 0.013513
| null |
CO_7935034983221562655281778
|
7935034983221562655281778362636295738497427073279120255070786977156626348119424108810675135675693187741828447129714033381095423935304540878667620147707058
|
2941077190108779572561774734446202364953555844038446664771973654977663835562437283232770221404389776520489876344639527369400439135548132753266385610541510
|
[
[
6.425897,
0,
0
],
[
0,
7.80467,
0
],
[
0,
0.06148,
27.111622
]
] |
[
[
6.42545,
2.97571,
23.12406
],
[
6.41692,
0.98716,
19.73407
],
[
0.00417,
4.95081,
26.51743
],
[
3.21497,
0.99515,
24.2887
],
[
3.21349,
6.83034,
20.89694
],
[
0.00425,
6.86165,
2.79512
],
[
3.21857,
2.90937,
0.5649
],
[
3.20764,
4.88714,
17.5092
],
[
6.41825,
2.95434,
16.34342
],
[
3.21572,
4.88271,
3.9593
],
[
3.20629,
6.86191,
14.12785
],
[
0.00484,
1.02989,
6.18524
],
[
6.41863,
0.99946,
12.95481
],
[
3.20939,
6.87084,
7.34821
],
[
3.20843,
4.90665,
10.73869
],
[
6.42281,
2.97148,
9.57373
],
[
0.00582,
6.87821,
23.13332
],
[
0.00959,
1.05078,
26.52115
],
[
6.41897,
4.89113,
19.74425
],
[
3.21901,
4.89819,
24.28059
],
[
3.20269,
2.92576,
20.90018
],
[
3.22216,
6.80975,
0.56245
],
[
6.40941,
6.85007,
16.35672
],
[
3.19436,
0.99385,
17.50616
],
[
0.00959,
2.95716,
2.80043
],
[
3.22444,
0.98049,
3.94887
],
[
6.40613,
4.9115,
12.96885
],
[
6.42054,
4.9343,
6.18537
],
[
3.19486,
2.94957,
14.11452
],
[
3.21144,
2.96471,
7.3395
],
[
3.19665,
1.01132,
10.72561
],
[
6.41103,
6.86205,
9.57452
],
[
0.9209,
5.03597,
24.19632
],
[
0.71025,
0.90485,
24.33459
],
[
0.70707,
6.72817,
20.94733
],
[
4.13412,
6.74018,
23.21598
],
[
0.90867,
3.0551,
20.80008
],
[
0.92401,
6.95126,
0.47508
],
[
3.92309,
3.06756,
23.08005
],
[
4.13712,
0.90898,
26.60771
],
[
4.12355,
4.76113,
19.82826
],
[
3.91575,
1.10348,
19.69062
],
[
3.92756,
5.04192,
26.46763
],
[
0.71322,
2.81786,
0.61397
],
[
0.70082,
5.02066,
17.55957
],
[
0.89993,
0.88101,
17.41099
],
[
3.92731,
6.95207,
2.74855
],
[
4.11665,
6.96482,
16.45038
],
[
0.70958,
4.78988,
4.0026
],
[
0.92532,
1.11728,
3.8657
],
[
4.13762,
2.82374,
2.88564
],
[
3.91751,
2.82019,
16.29628
],
[
0.69762,
6.73856,
14.17361
],
[
0.89966,
3.07386,
14.02005
],
[
3.92698,
1.12944,
6.13495
],
[
4.11553,
4.78723,
13.06305
],
[
4.12763,
4.80303,
6.28408
],
[
3.91807,
1.12199,
12.90892
],
[
0.70355,
6.75753,
7.39107
],
[
0.91369,
3.09711,
7.25445
],
[
0.70054,
5.03863,
10.78746
],
[
0.90223,
0.89336,
10.63084
],
[
4.11852,
6.97934,
9.6732
],
[
3.92205,
2.84031,
9.52422
]
] |
[
true,
true,
true
] |
Cu16In16S32
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 64
| 3
| 0
|
[
0,
0,
0
] |
[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__WZ_derived__21__Mode_18_18_2_0.01_0"
] | null |
data/MD/3228/MD_1038447957270255956023228.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "4", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "10384479572702559560232285460498261955924585976477938599267749164258684051069613314858518070612648722197577901383867365405843587272973885433616416199591218", "id": "MD_1038447957270255956023228"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Larsen, J., Sopiha, K., Persson, C., Platzer-Björkman, C., and Edoff, M. stable and metastable phases in sputtered CuInS2. ColabFit, 2023. https://doi.org/10.60732/bcce3f87
Cite this dataset
Larsen, J., Sopiha, K., Persson, C., Platzer-Björkman, C., and Edoff, M. stable and metastable phases in sputtered CuInS2. ColabFit, 2023. https://doi.org/10.60732/bcce3f87This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_qk4qfeka1e3m_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
stable and metastable phases in sputtered CuInS2
Description
The chalcopyrite Cu(In,Ga)S2 has gained renewed interest in recent years due to its potential application in tandem solar cells. In this contribution, a combined theoretical and experimental approach is applied to investigate stable and metastable phases forming in sputtered CuInS2 (CIS) thin films. Ab initio calculations are performed to obtain formation energies, X-ray diffraction patterns, and Raman spectra of various CIS polytypes and related compounds. Multiple low-energy CIS structures with zinc-blende and wurtzite-derived lattices are identified and their XRD/Raman patterns are shown to contain many overlapping features, which could lead to misidentification unless the techniques are duly combined and analyzed. The results are verified against experimental XRD/Raman spectra measured on a series of CIS films with different compositions and treated at different temperatures, revealing the formation of several CIS polymorphs and secondary phases. The characteristic features and the mechanisms behind the formation of different phases are discussed with the focus on the thin-film photovoltaic application of CIS. The dataset contains structures and VASP output files used to derive the discussed trends. version 2
Dataset authors
Jes Larsen, Kostiantyn Sopiha, Clas Persson, Charlotte Platzer-Björkman, Marika Edoff
Publication
http://doi.org/https://doi.org/10.1002/advs.202200848
Original data link
https://doi.org/10.24435/materialscloud:5n-1e
License
CC-BY-4.0
Number of unique molecular configurations
3103
Number of atoms
117852
Elements included
Cu, In, Na, S
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 2