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_3400116868912711412454904
|
3400116868912711412454904058284929672160297614258556115418552637673072291795216308903307310523919321413100460801484398124658436144415739714739776322730632
| 2025-04-16T16:42:47
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -13.065384
|
[
[
-0.586139,
-0.459367,
1.192313
],
[
-3.796744,
-15.92188,
10.702496
],
[
2.811456,
0.461331,
6.653865
],
[
0.340796,
-7.577895,
-7.139748
],
[
2.037516,
19.767657,
-31.194338
],
[
-1.396779,
6.819671,
2.139137
],
[
1.578613,
1.907474,
0.046313
],
[
0.529408,
14.079636,
-14.909293
],
[
6.618284,
5.527187,
2.506268
],
[
7.386714,
14.934235,
-35.848352
],
[
-5.687707,
-17.73054,
37.095868
],
[
-9.835417,
-21.80751,
28.755472
]
] |
[
[
0.6154333343771135,
0.06698524907098682,
-0.1005741800922926
],
[
0.06698524907098682,
0.73978810114466,
-0.36448272457528047
],
[
-0.1005741800922926,
-0.36448272457528047,
1.1261651659222613
]
] | true
| null | null | null | null | null | 41.506933
| 19.441647
| null |
CO_1259819155400969883346999
|
12598191554009698833469993722596691361413540051771836390480162286189077380566130687923602992628775657722988060228771425352606463580240416176979625219548302
|
4433841571424251321839563284799155772777501770900824144933721625799111570840932194009415339222272873568226316691484074907190547265176507106495392645296967
|
[
[
3.92142,
-0.890427,
0.110999
],
[
-1.17837,
6.41752,
2.45536
],
[
1.11969,
-6.02828,
2.38817
]
] |
[
[
1.35686,
-5.33775,
2.63893
],
[
3.3726,
-3.95593,
2.38664
],
[
1.55782,
-2.373,
1.99246
],
[
2.21184,
0.30609,
1.59549
],
[
0.19649,
-0.15671,
2.60213
],
[
2.21299,
1.90107,
2.4564
],
[
0.54976,
4.61834,
2.73461
],
[
3.62972,
-2.72896,
1.39545
],
[
1.94159,
-0.29279,
3.66093
],
[
0.40887,
2.84088,
1.62162
],
[
0.13654,
2.20904,
2.95137
],
[
3.89272,
-1.63676,
3.62075
]
] |
[
true,
true,
true
] |
Al4Ni4Ti4
|
AlNiTi
|
ABC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
13,
13,
13,
13,
28,
28,
28,
28,
22,
22,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_1608",
"train_1st_stage_1408",
"train_1st_stage_1808",
"train_1st_stage_2008"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3410130459312319721534493
|
3410130459312319721534493361128004006687849291289820294146509131091557352956055475281435363856219770352511792564847213518765929459677347558694162269221351
| 2025-04-16T21:51:46
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -70.88627
|
[
[
2.208281,
2.065584,
-0.010505
],
[
0.096065,
0.089069,
-0.000454
],
[
0.032819,
0.032061,
-0.000053
],
[
0.203374,
0.217929,
0.001053
],
[
-0.613049,
-0.644567,
-0.002333
],
[
0.057216,
0.060195,
0.000228
],
[
-0.022902,
0.008642,
0.00232
],
[
0.024469,
-0.012947,
-0.002699
],
[
-0.411394,
-0.36524,
0.003382
],
[
-1.574878,
-1.450725,
0.009059
]
] |
[
[
0.012133119250169501,
-0.003527451297584182,
-0.0003379777191665784
],
[
-0.003527451297584182,
0.0030055987195690827,
-0.0003279288894739064
],
[
-0.0003379777191665784,
-0.0003279288894739064,
0.011010146928240584
]
] | true
| null | null | null | null | null | 3.023781
| 0.721514
| null |
CO_1085970635778947895041830
|
10859706357789478950418308240697129403310895558675950029711256110323544397389538723624241006536117362743910103373899067683151638009238129186885599688178717
|
6710413383387553381951809917851614342985117306536709625286866132918897391122479878637381389674667982320078898303220753077002364777135422011919922556225043
|
[
[
-1.50114,
1.53152,
2.14443
],
[
1.50398,
-1.52868,
2.14443
],
[
11.9825,
11.9826,
0.000023
]
] |
[
[
10.3449,
13.3414,
2.14448
],
[
3.78549,
3.74871,
2.14443
],
[
5.86787,
5.83133,
2.14445
],
[
1.29688,
1.26035,
2.14444
],
[
1.19331,
4.18996,
2.14448
],
[
3.3242,
6.32014,
2.14443
],
[
5.47608,
8.47162,
2.1444
],
[
8.28871,
8.25253,
2.14447
],
[
8.21185,
11.207,
2.14438
],
[
10.9423,
10.9056,
2.14444
]
] |
[
true,
true,
true
] |
AlNi2Ti7
|
AlNi2Ti7
|
A7B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.1,
0.2,
0.7
] |
[
13,
28,
28,
22,
22,
22,
22,
22,
22,
22
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_822"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3411230539358562973907999
|
3411230539358562973907999257160862845541252040051431543788958022561724759371924300347544513349465854096326844696790262987258489027555966980279162411631511
| 2025-04-16T15:42:26
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -38.401457
|
[
[
-0.000107,
0,
0
],
[
0.000063,
0.000102,
0
],
[
0.000064,
-0.000101,
0
],
[
0.000003,
-0.069599,
0
],
[
0.000003,
0.069599,
0
],
[
0.000062,
-0.000001,
0
],
[
-0.176373,
0.000001,
0.000002
],
[
0.176284,
0,
-0.000003
]
] |
[
[
-0.0369777584012041,
0,
0
],
[
0,
-0.025746911710272286,
0
],
[
0,
0,
-0.024817738246702047
]
] | true
| null | null | null | null | null | 0.176373
| 0.061533
| null |
CO_1364616443536815179361615
|
136461644353681517936161573199032239262383631854861267975969374233812819693175067451639707797947749220637916402982371256058628583262293454633584522592682
|
218850261085988020285145570891758232027942886533152984536645491527482384635742719991241947035717047772367383660469118651466344348756310645311784534529048
|
[
[
3.79677,
-3.43824,
0
],
[
3.79677,
3.43824,
0
],
[
0,
0,
3.80294
]
] |
[
[
0,
0,
0
],
[
5.69515,
-1.71912,
0
],
[
5.69515,
1.71912,
0
],
[
3.79677,
-1.50337,
1.90147
],
[
3.79677,
1.50337,
1.90147
],
[
3.79677,
0,
0
],
[
1.76683,
0,
1.90147
],
[
5.8267,
0,
1.90147
]
] |
[
true,
true,
true
] |
Al5Ni3
|
Al5Ni3
|
A5B3
|
[
"Al",
"Ni"
] |
[
0.625,
0.375
] |
[
13,
13,
13,
13,
13,
28,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_389"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3416615834531457392058855
|
341661583453145739205885502878271781864488785893817651031827466910009200915841471444099398230524684588252769674254925016853760393125620353635191129184168
| 2025-04-16T20:11:54
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -64.915018
|
[
[
-0.008392,
-0.022714,
-0.044729
],
[
0.072772,
-0.041792,
-0.00228
],
[
0.021488,
0.019123,
0.047539
],
[
-0.096597,
0.049092,
0.128913
],
[
-0.090438,
0.057399,
-0.129643
],
[
0.008639,
0.022998,
0.044809
],
[
0.090597,
-0.05711,
0.12967
],
[
0.096734,
-0.048763,
-0.129039
],
[
-0.021405,
-0.018941,
-0.047408
],
[
-0.072494,
0.042056,
0.002166
],
[
0.014331,
-0.453432,
0.249588
],
[
0.390721,
0.229847,
-0.241395
],
[
-0.391601,
-0.230124,
0.241529
],
[
-0.014354,
0.452359,
-0.24972
]
] |
[
[
-0.006717424196731856,
-0.006932007280479722,
0.0035433047307639252
],
[
-0.006932007280479722,
-0.014706555877862428,
0.006531364809689277
],
[
0.0035433047307639252,
0.006531364809689277,
0.016234789387334945
]
] | true
| null | null | null | null | null | 0.517784
| 0.222615
| null |
CO_1487593523830668936501645
|
148759352383066893650164590297525713717319687243884271890408919358456018262197375971492050599904742709268732649578139490747947907270137306934429375102928
|
9348763493686727191782973100230329226599882049213588618219449066580313433411891917156061090003557007248176362948173157567267797035372277961956964576686792
|
[
[
-4.14504,
2.28283,
-0.045211
],
[
-0.173938,
-5.13636,
4.26148
],
[
2.638,
4.87182,
4.13969
]
] |
[
[
-0.26092,
0.06805,
0.07532
],
[
0.52505,
-0.56838,
4.20376
],
[
-0.32799,
4.92996,
4.05094
],
[
1.09449,
2.1236,
4.70232
],
[
-1.43721,
-2.4933,
3.69006
],
[
-2.57206,
3.00354,
1.97101
],
[
-1.56971,
0.42853,
2.61775
],
[
-1.46341,
0.68345,
5.74519
],
[
0.13301,
3.01345,
2.13508
],
[
-0.89397,
3.37543,
6.24374
],
[
-3.13117,
-0.68757,
4.30075
],
[
-1.32652,
2.58412,
4.04668
],
[
0.9576,
0.22293,
6.40082
],
[
0.12425,
-1.3772,
2.00706
]
] |
[
true,
true,
true
] |
Al10Ni4
|
Al5Ni2
|
A5B2
|
[
"Al",
"Ni"
] |
[
0.7142857142857143,
0.2857142857142857
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
28,
28
] | 14
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_509"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3416876380475848290782416
|
3416876380475848290782416808261509811443731187784044314690209879755720904254892943996793771754348810972181604123004194713375579461151199905949190409517945
| 2025-04-16T17:55:11
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -176.454206
|
[
[
-0.000004,
-0.682888,
0.000513
],
[
0.000026,
-0.101745,
0.031457
],
[
0.000001,
-0.101396,
-0.030695
],
[
0.000011,
0.682441,
-0.001126
],
[
0.00002,
0.10175,
0.031576
],
[
0.000004,
0.10128,
-0.030873
],
[
-0.05314,
-0.179203,
-0.158615
],
[
-0.052817,
-0.179647,
0.158936
],
[
0.66851,
0.26079,
0.000196
],
[
-0.66787,
-0.258732,
-0.002247
],
[
0.052797,
0.179369,
-0.158532
],
[
0.052958,
0.179812,
0.159556
],
[
0.000009,
-0.249985,
-0.000493
],
[
-0.000027,
-0.005658,
-0.582852
],
[
0.000011,
-0.005709,
0.583839
],
[
0.053122,
-0.179215,
-0.158649
],
[
0.052808,
-0.179631,
0.158916
],
[
-0.668494,
0.260768,
0.000243
],
[
0.667846,
-0.258747,
-0.00231
],
[
-0.052817,
0.179374,
-0.158538
],
[
-0.052981,
0.179843,
0.159626
],
[
0.000029,
0.248537,
-0.000288
],
[
-0.000022,
0.00406,
-0.582736
],
[
0.000022,
0.00453,
0.583095
]
] |
[
[
0.005286558229623119,
-4.36905638811828e-7,
3.120754562941629e-7
],
[
-4.36905638811828e-7,
-0.012419729349230059,
-0.000030146489078016136
],
[
3.120754562941629e-7,
-0.000030146489078016136,
-0.022163099585281378
]
] | true
| null | null | null | null | null | 0.717577
| 0.393879
| null |
CO_3868084997059063790258980
|
3868084997059063790258980329516981469649701200219967334232097597323842669962297133250550968809819788655907141643104202944970085103498770196045681912707761
|
3574586125275654569429780456705693396649382911227488662518910550562038566046684555533471788481875887437906279426824618694794644341751844482075654616055785
|
[
[
5.41214,
0,
0
],
[
0,
4.98839,
0.000581
],
[
0,
-0.001669,
13.5622
]
] |
[
[
1.35303,
4.88826,
3.39097
],
[
1.35303,
3.41582,
7.98645
],
[
1.35303,
3.41536,
12.3573
],
[
4.0591,
0.09846,
10.1715
],
[
4.0591,
1.57138,
1.20516
],
[
4.0591,
1.57088,
5.57603
],
[
0.01784,
1.10138,
7.71267
],
[
0.01784,
1.10084,
12.6306
],
[
5.32783,
2.7806,
3.39072
],
[
0.08432,
2.20612,
10.1718
],
[
5.39429,
3.88591,
0.93191
],
[
5.3943,
3.8853,
5.84979
],
[
1.35303,
4.69462,
10.172
],
[
1.35303,
1.34537,
1.5968
],
[
1.35303,
1.34494,
5.18432
],
[
2.68823,
1.10138,
7.71267
],
[
2.68823,
1.10084,
12.6306
],
[
2.79038,
2.7806,
3.39072
],
[
2.62175,
2.20612,
10.1718
],
[
2.72391,
3.88591,
0.93191
],
[
2.72391,
3.8853,
5.84979
],
[
4.0591,
0.29209,
3.39044
],
[
4.0591,
3.64175,
8.37814
],
[
4.0591,
3.64138,
11.9657
]
] |
[
true,
true,
true
] |
Ni6Ti18
|
NiTi3
|
A3B
|
[
"Ni",
"Ti"
] |
[
0.25,
0.75
] |
[
28,
28,
28,
28,
28,
28,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_392"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3437114491802709047648022
|
3437114491802709047648022650163651932088704541915218714416398164181047126128585867713009410474055310604509375156752267031839636089718544699438305598441363
| 2025-04-16T15:40:09
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -18.181968
|
[
[
-0.000066,
-0.000064,
-0.000003
],
[
-0.000002,
0.000069,
0.000007
],
[
0.000069,
-0.000006,
-0.000004
]
] |
[
[
0.029638555065351756,
-2.4966036503533035e-7,
3.120754562941629e-7
],
[
-2.4966036503533035e-7,
0.029611716576110458,
1.8724527377649775e-7
],
[
3.120754562941629e-7,
1.8724527377649775e-7,
0.030834989949692318
]
] | true
| null | null | null | null | null | 0.000092
| 0.000077
| null |
CO_7852083635526010111587641
|
785208363552601011158764198633954851187231107469911926261118836886706074181169318808060492268422141148674533576975896838216948733101079091101335779961584
|
785208363552601011158764198633954851187231107469911926261118836886706074181169318808060492268422141148674533576975896838216948733101079091101335779961584
|
[
[
4.34467,
0,
0
],
[
0,
4.34467,
0
],
[
0,
0,
2.70024
]
] |
[
[
0,
0,
0
],
[
0,
2.17233,
1.35012
],
[
2.17233,
0,
1.35012
]
] |
[
true,
true,
true
] |
AlTi2
|
AlTi2
|
A2B
|
[
"Al",
"Ti"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
13,
22,
22
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_2063"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3427145526875815090797448
|
342714552687581509079744830251975868357134855635370782799476000329597133577603587453800330781893574896773474641921516618773698532140824119938119996220709
| 2025-04-16T15:18:28
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -20.512399
|
[
[
0.000122,
-0.000023,
-0.000026
],
[
0.000078,
0.000032,
0.000019
],
[
0.000129,
0.000033,
-0.000019
],
[
-0.000329,
-0.000042,
0.000025
]
] |
[
[
-0.010091708860366864,
0,
6.865660038471584e-7
],
[
0,
-0.010089399501990287,
0
],
[
6.865660038471584e-7,
0,
-0.0100908974641805
]
] | true
| null | null | null | null | null | 0.000333
| 0.00017
| null |
CO_1157553838059412914974882
|
11575538380594129149748820019093854803954158162145532583387536342631893054182149417038953052750919458887321784315162040378056037887145095380933172160470705
|
8083465256233016778721570713026421934111808965534323442815633278762835373998228402084985941234308881885845110515155400063292868609564993796955584255530879
|
[
[
0,
4.03023,
0
],
[
2.8498,
0,
2.8498
],
[
2.84981,
0,
-2.84981
]
] |
[
[
0.02295,
0,
0
],
[
1.44786,
2.01511,
-1.42491
],
[
1.44785,
2.01511,
1.4249
],
[
2.87276,
0,
-0.00001
]
] |
[
true,
true,
true
] |
Al3Ti
|
Al3Ti
|
A3B
|
[
"Al",
"Ti"
] |
[
0.75,
0.25
] |
[
13,
13,
13,
22
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_971"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3424344813974891007265122
|
3424344813974891007265122159918565346094258970939193248914130986041280424989385340357652139114195683529426183732651203465913261275724149951236689479501202
| 2025-04-16T21:14:40
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -57.416363
|
[
[
-4.147516,
-19.982359,
27.984554
],
[
-0.518962,
-2.837251,
0.263474
],
[
0.389404,
0.372932,
1.098542
],
[
0.562549,
1.761703,
-0.980239
],
[
-0.301655,
0.096835,
1.725364
],
[
-0.414665,
-0.348708,
-0.252778
],
[
-0.01019,
-0.774949,
0.394554
],
[
-0.034965,
-0.641614,
0.207875
],
[
0.443448,
0.501349,
-1.887117
],
[
0.406732,
1.210079,
-2.020466
],
[
3.785179,
23.007507,
-27.462591
],
[
-0.159359,
-2.365525,
0.928829
]
] |
[
[
0.10565963689787977,
0.034710592626318267,
-0.030720520672323618
],
[
0.034710592626318267,
0.19166563536963077,
-0.17622888533913128
],
[
-0.030720520672323618,
-0.17622888533913128,
0.28318950239921015
]
] | true
| null | null | null | null | null | 36.025919
| 7.309205
| null |
CO_7764027057058519391550476
|
7764027057058519391550476496344032619284754013479494019460259278983664887591245576477617404478596567182573252843149978539042073002669103661058986655055481
|
4757231233366115025663100230902235114426339605929263347036697193646533451841213331530548357741594023359954337887626905562402312295682414356908327557868409
|
[
[
3.51857,
-0.588438,
0.089963
],
[
-1.08378,
5.87636,
3.50012
],
[
1.01355,
-5.43785,
3.37981
]
] |
[
[
1.17603,
-4.80694,
3.03376
],
[
3.39328,
-1.57066,
1.71883
],
[
0.00032,
0.46607,
3.39073
],
[
3.09576,
-3.73813,
3.56444
],
[
2.05607,
1.94884,
3.45102
],
[
1.58253,
-1.62091,
3.40322
],
[
0.51403,
4.05241,
3.66718
],
[
1.82816,
0.19821,
1.77419
],
[
1.74955,
0.1659,
5.30539
],
[
0.29877,
2.16036,
1.95026
],
[
0.24637,
1.97259,
5.36217
],
[
3.28119,
-1.70904,
5.13161
]
] |
[
true,
true,
true
] |
Al2Ni8Ti2
|
AlNi4Ti
|
A4BC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_1964",
"train_1st_stage_1764",
"train_1st_stage_1564",
"train_1st_stage_1364"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3422433023647246777904833
|
3422433023647246777904833664702675561582188926487259264417449733214021864549635477446359763441024278131232245206777010971399470259732666719385274665767744
| 2025-04-16T18:28:20
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -25.050039
|
[
[
-0.141303,
-0.141285,
0.125469
],
[
0.141289,
0.141308,
-0.125406
],
[
0.000013,
-0.000015,
0.000007
],
[
-0.107502,
0.107497,
-0.000026
],
[
0.107503,
-0.107505,
-0.000044
]
] |
[
[
0.009685449031363121,
-0.000001185886733917819,
-0.0018002384771785083
],
[
-0.000001185886733917819,
0.009685261786089345,
-0.0018002384771785083
],
[
-0.0018002384771785083,
-0.0018002384771785083,
0.08512163904370461
]
] | true
| null | null | null | null | null | 0.235946
| 0.155189
| null |
CO_1279336504433135413366598
|
12793365044331354133665987370026586556340512406616607329210380729123037856590913489569933938843364804461829149166913183400427231454491665594192915838848133
|
6822826465934011387962188289710719361018107832753095080406791454745231078540084313347411566939731641132333711803248559134558571113595706243779343831663539
|
[
[
-2.02461,
2.01463,
5.02449
],
[
2.01463,
-2.02461,
5.02449
],
[
2.01962,
2.01962,
-4.98752
]
] |
[
[
2.01571,
2.01571,
-1.05512
],
[
2.01354,
2.01354,
1.12907
],
[
0,
0,
0
],
[
-0.00499,
2.01463,
2.53074
],
[
2.01463,
-0.00499,
2.53074
]
] |
[
true,
true,
true
] |
Al2NiTi2
|
Al2NiTi2
|
A2B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.4,
0.2,
0.4
] |
[
13,
13,
28,
22,
22
] | 5
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_2338"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3450376077964036466605751
|
3450376077964036466605751268417730983502970972154455574176925124200957159492419953534968364492029887930945931949803723882473609945275916515598159802024943
| 2025-04-17T17:45:49
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -79.987478
|
[
[
-0.206121,
-0.217812,
0.246324
],
[
-0.04686,
0.044691,
0.007467
],
[
0.21027,
0.195397,
-0.250162
],
[
0.033096,
0.031889,
-0.336206
],
[
-0.201104,
-0.223266,
-0.239838
],
[
0.21166,
0.184934,
0.241071
],
[
0.041821,
0.045643,
0.335619
],
[
-0.087589,
-0.080311,
-0.001187
],
[
0.355568,
0.359092,
0.002983
],
[
-0.021105,
-0.016543,
-0.002501
],
[
-0.336466,
-0.331806,
-0.004328
],
[
0.046829,
0.008091,
0.000759
]
] |
[
[
0.14541630240720085,
0.0026433415299028187,
0.00040919333829290635
],
[
0.0026433415299028187,
0.14526669343345344,
-0.0006921209469691945
],
[
0.00040919333829290635,
-0.0006921209469691945,
0.14399966708089915
]
] | true
| null | null | null | null | null | 0.505356
| 0.286718
| null |
CO_1113239462701240251901347
|
11132394627012402519013476568692061229260425526224437708956209719150845043797267727388592003367743235951635551447105352578467170821482177594881091831926602
|
2263097091229536539390619272230551409876713428128534851560485326620266749653208422382246086765336237641477031131944580036064816732515147464090945332632990
|
[
[
2.88528,
-2.85313,
-0.013683
],
[
-0.031093,
-0.015568,
-5.62295
],
[
5.70511,
2.85008,
-2.8519
]
] |
[
[
5.71287,
2.82659,
-2.85522
],
[
4.33716,
-1.42333,
-1.43173
],
[
5.78485,
0.0218,
-2.84614
],
[
2.868,
-0.00749,
-2.85455
],
[
5.69541,
2.81926,
-5.66029
],
[
5.76929,
0.01537,
-5.66068
],
[
2.85146,
-0.01728,
-5.61624
],
[
1.55247,
-1.344,
-1.41346
],
[
4.27711,
1.38856,
-4.2469
],
[
4.31721,
-1.4288,
-4.24208
],
[
1.4705,
-1.41637,
-4.2237
],
[
4.19867,
1.31504,
-7.05722
]
] |
[
true,
true,
true
] |
Ni7Ti5
|
Ni7Ti5
|
A7B5
|
[
"Ni",
"Ti"
] |
[
0.5833333333333334,
0.4166666666666667
] |
[
28,
28,
28,
28,
28,
28,
28,
22,
22,
22,
22,
22
] | 12
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_2098"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3450056464578859572695899
|
34500564645788595726958998339920065398137711808465397901070930733538654684564517150241773536759828516624677432444962500600093651493617126190210621752086
| 2025-04-16T17:12:08
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -64.499018
|
[
[
-0.102702,
-0.101865,
-0.002331
],
[
0.0002,
0.000256,
-0.000462
],
[
0.102285,
0.101337,
0.001934
],
[
0.000394,
0.000399,
0.000662
],
[
0.03418,
0.03635,
0.006111
],
[
-0.034477,
-0.036615,
-0.005897
],
[
-0.001391,
0.000703,
-0.094397
],
[
0.04368,
0.04345,
0.00036
],
[
0.035868,
0.034865,
-0.004004
],
[
-0.03598,
-0.035107,
0.004486
],
[
-0.04395,
-0.043248,
-0.000254
],
[
0.001892,
-0.000525,
0.093792
]
] |
[
[
-0.01192409110954367,
0.0007687666790350409,
0.00006509894018296239
],
[
0.0007687666790350409,
-0.012005355558362671,
0.00004088188477453534
],
[
0.00006509894018296239,
0.00004088188477453534,
-0.02120159510443906
]
] | true
| null | null | null | null | null | 0.144671
| 0.066929
| null |
CO_1018374541229478332101405
|
10183745412294783321014058913546021066621345835221847141716541909675294316747450583059759590139973118038878110334227613317681400423756986702050784835985669
|
7814890844185685378668140220833008709010534104510323212954027066907425688546717905411592187275581414156113238867101875250786181972322723899805513892662361
|
[
[
2.80735,
-2.81848,
0.006966
],
[
0.034108,
0.019747,
-5.75265
],
[
5.66666,
2.8299,
-2.83315
]
] |
[
[
2.92268,
-2.71782,
-5.74493
],
[
5.65503,
0.01091,
-2.8429
],
[
2.75481,
-0.07052,
-2.86037
],
[
5.67208,
0.02078,
-5.71923
],
[
4.25748,
-1.37768,
-1.45005
],
[
7.05257,
1.39949,
-4.23575
],
[
4.25959,
1.42492,
-4.23659
],
[
5.67485,
2.83095,
-5.70956
],
[
4.27415,
-1.36803,
-4.26173
],
[
7.07001,
1.40959,
-7.17673
],
[
2.86196,
0.02908,
-5.73586
],
[
4.27722,
1.43512,
-7.20883
]
] |
[
true,
true,
true
] |
Al4Ni8
|
AlNi2
|
A2B
|
[
"Al",
"Ni"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
13,
13,
13,
13,
28,
28,
28,
28,
28,
28,
28,
28
] | 12
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_586"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3450771857411283916114037
|
3450771857411283916114037645998344481968501673711832199035803336308016780506511500872340740543040977473888752825072433768600771825402712398727607142378804
| 2025-04-16T15:45:08
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -53.482855
|
[
[
19.835994,
-2.128799,
23.844955
],
[
-5.709324,
-1.608473,
-1.564219
],
[
-0.685252,
1.676931,
-0.111956
],
[
1.202279,
-1.935975,
1.607159
],
[
1.933657,
-0.467053,
-2.013488
],
[
-2.438939,
2.08317,
0.482286
],
[
-2.103007,
2.526601,
-1.24229
],
[
0.799063,
-0.886382,
-0.295909
],
[
1.766134,
1.483098,
0.795868
],
[
-17.356091,
0.446945,
-22.025306
],
[
-3.819191,
-2.705167,
0.559683
],
[
6.574677,
1.515104,
-0.036782
]
] |
[
[
0.34045285202553865,
-0.028712564771435713,
0.18840856624737987
],
[
-0.028712564771435713,
0.23150830887470658,
-0.014295053181192943
],
[
0.18840856624737987,
-0.014295053181192943,
0.3911518816739933
]
] | true
| null | null | null | null | null | 31.089875
| 7.882613
| null |
CO_5929099450050623068158071
|
5929099450050623068158071661905605120522248926367839791833669643654234713033742750135767723666315819175490931904900406927605911384343094459899462497455375
|
13149843524208899927126767989585372034932228391189871539714824456235270074442875361115307498800823096667558929669700188705167367581426142648672678550962947
|
[
[
3.60097,
-0.690836,
-0.426891
],
[
-0.925954,
5.15003,
0.061978
],
[
-0.038093,
0.079222,
7.35275
]
] |
[
[
3.08033,
-0.13073,
6.65533
],
[
0.67508,
0.33203,
3.85185
],
[
1.75702,
-0.15904,
1.58073
],
[
1.92751,
1.77696,
6.9538
],
[
2.28575,
1.58542,
3.49407
],
[
0.58115,
3.44122,
7.13045
],
[
0.87969,
3.32293,
3.66886
],
[
0.32291,
1.99938,
5.43877
],
[
2.42696,
3.07057,
5.17255
],
[
2.18228,
-0.08109,
5.42594
],
[
0.41211,
1.98453,
1.72598
],
[
2.07591,
3.03203,
1.58458
]
] |
[
true,
true,
true
] |
Al3Ni6Ti3
|
AlNi2Ti
|
A2BC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.25,
0.5,
0.25
] |
[
13,
13,
13,
28,
28,
28,
28,
28,
28,
22,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_1741",
"train_1st_stage_1941",
"train_1st_stage_1341",
"train_1st_stage_1541"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3449332559717765488473783
|
3449332559717765488473783677233266921268492564715047451206310369280021417291331135308023707472256054775675126316721044958417649051489316534982082763295962
| 2025-04-16T21:29:37
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -76.307297
|
[
[
1.73318,
0.893542,
-0.893373
],
[
0.917599,
0.299572,
-0.299522
],
[
-0.001333,
-0.000313,
0.000294
],
[
-0.91706,
-0.299485,
0.299457
],
[
-1.731567,
-0.893809,
0.893989
],
[
1.722294,
0.970446,
-0.970602
],
[
-0.001176,
-0.000345,
0.000393
],
[
-1.722233,
-0.96944,
0.969273
],
[
0.00126,
-0.001383,
0.000892
],
[
0.116527,
0.184931,
-0.18497
],
[
-0.116377,
-0.184707,
0.184742
],
[
-0.001113,
0.00099,
-0.000572
]
] |
[
[
0.2198525402424846,
0.014039962703218094,
-0.014038839231575437
],
[
0.014039962703218094,
0.21368224673572767,
-0.013836302260440523
],
[
-0.014038839231575437,
-0.013836302260440523,
0.21368274605645776
]
] | true
| null | null | null | null | null | 2.202301
| 0.940984
| null |
CO_8223925655487269053464894
|
822392565548726905346489446107019423786056250895002215968939626081110584259888362050271899025937304118364200081524227554168367464282270994653129623388244
|
8690769639797779926615269318857382405303398107300182076353733241405166609234309599172010112233695800882383501008228804838054570029249033768732447060371951
|
[
[
-0.000002,
2.5056,
2.5056
],
[
2.08979,
-2.00008,
2.00008
],
[
6.0535,
6.15347,
-6.15347
]
] |
[
[
8.0914,
4.11182,
-4.11182
],
[
1.30613,
1.91903,
0.58657
],
[
2.73736,
1.38153,
-1.38153
],
[
4.16857,
3.34962,
-0.84402
],
[
5.52655,
2.80462,
-2.80462
],
[
7.04409,
6.36286,
-3.85725
],
[
3.78225,
1.63429,
0.87131
],
[
4.48412,
5.05923,
-2.55362
],
[
6.80896,
4.71107,
-2.20545
],
[
2.38877,
-0.33522,
0.33522
],
[
3.08594,
3.09828,
-3.09828
],
[
5.76413,
6.96383,
-1.95264
]
] |
[
true,
true,
true
] |
Ni8Ti4
|
Ni2Ti
|
A2B
|
[
"Ni",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
22,
22,
22,
22
] | 12
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_662"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3467490034062914975337641
|
3467490034062914975337641278736958163500282709948117244504290143263388365128111292553592598752033649330173115524345085708643850673229557458021062062040890
| 2025-04-16T16:46:28
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -59.991135
|
[
[
0.002688,
-0.000228,
-0.004535
],
[
-0.002026,
0.000368,
0.004421
],
[
0.006718,
0.000193,
-0.003189
],
[
0.000865,
-0.000169,
-0.000935
],
[
-0.000897,
-0.000301,
-0.000241
],
[
-0.00865,
0.000066,
0.002888
],
[
-0.00436,
0.000106,
0.001752
],
[
-0.002501,
-0.0001,
0.000413
],
[
-0.000765,
-0.000139,
0.000926
],
[
0.003465,
-0.00007,
-0.000612
],
[
0.005463,
0.000273,
-0.000887
]
] |
[
[
-0.006266599992569308,
0.000012483018251766517,
-0.000016539999183590632
],
[
0.000012483018251766517,
-0.006638968427019503,
0.00002852369670528649
],
[
-0.000016539999183590632,
0.00002852369670528649,
-0.006299305500388938
]
] | true
| null | null | null | null | null | 0.00912
| 0.004225
| null |
CO_4188291860255766058306855
|
4188291860255766058306855919991865261513496519154804438029436131217372818770295953806149774511906085252884085305350617976908127602088965275155636122833416
|
8422685399645878577068160793140478121297359265274297721727914835465579503214816641748896691431093124021453011077638947209359211671892280383293788094839485
|
[
[
-0.137618,
3.548288,
-0.282028
],
[
5.019128,
-0.000933,
-2.460337
],
[
-1.2747,
1.23162,
-6.378463
]
] |
[
[
-0.13238,
3.54218,
-0.29068
],
[
1.20985,
1.52057,
-3.88459
],
[
1.21708,
1.7186,
-1.39563
],
[
2.37993,
3.44318,
-2.76263
],
[
3.71671,
1.61869,
-3.87303
],
[
-0.13954,
3.34412,
-2.77966
],
[
2.41278,
3.24464,
-5.27538
],
[
3.72313,
1.4223,
-6.34715
],
[
-0.09859,
3.14721,
-5.27689
],
[
1.23646,
1.32285,
-6.38498
],
[
2.40917,
3.04877,
-7.73875
]
] |
[
true,
true,
true
] |
Al2Ni9
|
Al2Ni9
|
A9B2
|
[
"Al",
"Ni"
] |
[
0.18181818181818182,
0.8181818181818182
] |
[
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 11
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_217"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3467694901669541282833983
|
3467694901669541282833983118954446241655783393643504977463680700250677308517362809665818663987116684318782579743904668786961710306145957547709698703999713
| 2025-04-16T21:21:56
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -66.058758
|
[
[
0.000004,
-0.000002,
0.001983
],
[
0.000005,
0.000006,
-0.002021
],
[
0.000023,
0.000019,
-0.000076
],
[
-0.000014,
-0.000005,
0.002996
],
[
-0.000009,
0.000007,
-0.002993
],
[
0.000022,
0.000029,
-0.000184
],
[
-0.000014,
-0.000004,
-0.008933
],
[
-0.000023,
-0.000001,
0.008893
],
[
-0.000038,
-0.000047,
0.000141
],
[
-0.000003,
-0.000019,
-0.000272
],
[
0.000012,
0.000015,
-0.009252
],
[
0.000035,
0.000001,
0.009718
]
] |
[
[
0.0002049711596940062,
-2.4966036503533035e-7,
6.241509125883259e-8
],
[
-2.4966036503533035e-7,
-0.00014249365334391477,
-1.2483018251766518e-7
],
[
6.241509125883259e-8,
-1.2483018251766518e-7,
0.000041755696052158994
]
] | true
| null | null | null | null | null | 0.009718
| 0.003957
| null |
CO_9079668957481836471419395
|
9079668957481836471419395125735815150628013336016493821793847850135991359313459335084471298657310648049844301521708198538897916610197029472652056353640379
|
6778609969667406768628027859277844060337663043421842835126852529763608846667124921404740657449747400893411282152762926952073638814786006724322927062470265
|
[
[
3.936639,
0,
0
],
[
-0.000001,
4.012101,
-0.000001
],
[
0,
0.000003,
12.097974
]
] |
[
[
0.00468,
0.32789,
0.00869
],
[
0.00468,
0.32789,
4.0047
],
[
0.00469,
0.32789,
8.05568
],
[
1.973,
2.33394,
0.01042
],
[
1.973,
2.33394,
4.00297
],
[
1.973,
0.32789,
2.00671
],
[
1.973,
0.32789,
6.0991
],
[
1.973,
0.32789,
10.01226
],
[
1.97302,
2.33395,
8.05569
],
[
0.0047,
2.33396,
2.00671
],
[
0.00468,
2.33394,
5.90557
],
[
0.00467,
2.33394,
10.20581
]
] |
[
true,
true,
true
] |
Al8Ti4
|
Al2Ti
|
A2B
|
[
"Al",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
22,
22,
22,
22
] | 12
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_292"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3474742118218682384177537
|
3474742118218682384177537583092008475563786147250520698486358908733712117076094736672708509971540928800359172714555293293469370169286217593960148542262520
| 2025-04-16T18:09:37
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -76.074832
|
[
[
-0.000547,
0.008474,
-0.000066
],
[
0.000661,
-0.010813,
-0.000095
],
[
0.000565,
-0.010084,
-0.000079
],
[
-0.00079,
0.012564,
-0.000018
],
[
-0.000298,
0.004938,
-0.000019
],
[
-0.000116,
0.002007,
0.000104
],
[
0.000801,
-0.016044,
0.000085
],
[
-0.00045,
0.009552,
-0.000014
],
[
-0.001417,
0.024121,
-0.00001
],
[
0.00011,
-0.000759,
0.000097
],
[
0.000208,
-0.004528,
-0.000079
],
[
0.001628,
-0.02452,
0.000004
],
[
0.000576,
-0.010471,
0.000021
],
[
-0.00093,
0.015564,
0.000071
]
] |
[
[
-0.0009412195761831952,
-0.000013980980441978496,
1.8724527377649775e-7
],
[
-0.000013980980441978496,
-0.0006220287994855255,
5.617358213294933e-7
],
[
1.8724527377649775e-7,
5.617358213294933e-7,
-0.0006368835912051277
]
] | true
| null | null | null | null | null | 0.024574
| 0.011052
| null |
CO_1275590792982707624599699
|
12755907929827076245996999631908240374131714662671049116255390011000678571541608622447093079577316642821388190862678277717735374014919516437691118954585473
|
3638825253583915954044148030622903285689879017329175156775156518424426378611400852503293634111160695170293525829890656606259117077130708423061412443097442
|
[
[
3.535848,
0.202952,
0
],
[
1.049953,
12.612398,
-0.000003
],
[
-0.000001,
0.000005,
3.616055
]
] |
[
[
3.52457,
0.51304,
3.6043
],
[
1.23666,
9.47135,
3.60432
],
[
1.55265,
3.96573,
1.79627
],
[
1.3547,
7.41638,
1.79628
],
[
1.65493,
2.18291,
3.60427
],
[
3.32274,
4.0293,
3.60426
],
[
1.45293,
5.70223,
3.60428
],
[
3.11612,
7.63306,
3.60428
],
[
2.90747,
11.26684,
3.60426
],
[
1.75449,
0.44912,
1.79624
],
[
3.42226,
2.29566,
1.79624
],
[
3.2197,
5.82409,
1.79623
],
[
3.01108,
9.45793,
1.79626
],
[
1.13843,
11.18576,
1.79624
]
] |
[
true,
true,
true
] |
Al4Ni10
|
Al2Ni5
|
A5B2
|
[
"Al",
"Ni"
] |
[
0.2857142857142857,
0.7142857142857143
] |
[
13,
13,
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 14
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_213"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3456956180492396508797436
|
3456956180492396508797436946021910381488038001624597720349668513070593141117562832391837580870799999905041032063139023575258389267804906365062238802664937
| 2025-04-16T21:37:17
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -64.581414
|
[
[
-0.009182,
-0.036527,
0.031654
],
[
0.041916,
0.061933,
-0.041194
],
[
0.013512,
0.002825,
0.005587
],
[
-0.071233,
0.040552,
-0.052573
],
[
0.009996,
0.023294,
-0.017887
],
[
-0.149113,
-0.003551,
-0.036481
],
[
0.017367,
-0.065255,
0.054322
],
[
-0.078446,
-0.268138,
0.195275
],
[
0.15003,
0.143491,
-0.075029
],
[
0.075153,
0.101376,
-0.063675
]
] |
[
[
-0.0027972571449471,
0.0005438851052294671,
0.0005714101604746123
],
[
0.0005438851052294671,
-0.0026962695272903085,
-0.002197697778314754
],
[
0.0005714101604746123,
-0.002197697778314754,
-0.003747027588632755
]
] | true
| null | null | null | null | null | 0.340858
| 0.122104
| null |
CO_2610115938531456858976148
|
2610115938531456858976148910379299906821914374873042069968895518456667560434009769283146274009043309067434325655529966567263254806911279117690432834710883
|
6679667944180037178822528155003391265145297189186238378313246528550316303745314971428131052971462064435712168575952193223225074111798578836412958894731006
|
[
[
-0.810016,
2.32588,
2.888
],
[
3.9969,
0.414565,
-1.70427
],
[
-3.64602,
5.39008,
-5.36846
]
] |
[
[
3.09101,
2.71759,
1.1747
],
[
0.55937,
2.30603,
0.79418
],
[
-0.42428,
1.87154,
-1.62809
],
[
0.3048,
4.27836,
-0.86617
],
[
-2.15697,
3.9151,
-1.2654
],
[
0.01623,
6.24052,
-2.52792
],
[
-1.13478,
5.79688,
-4.98941
],
[
1.97474,
2.39989,
-1.37808
],
[
-0.54576,
3.76994,
-3.1906
],
[
-2.56205,
5.8247,
-2.91863
]
] |
[
true,
true,
true
] |
AlNi6Ti3
|
AlNi6Ti3
|
A6B3C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.1,
0.6,
0.3
] |
[
13,
28,
28,
28,
28,
28,
28,
22,
22,
22
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_1117"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3468091190208790914081281
|
3468091190208790914081281905789309604195354877131469339171064071516927455535215635203912553130243898234550773257026508463021573237581386213484489257683136
| 2025-04-16T16:05:31
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -42.290733
|
[
[
0.037848,
-0.030051,
-0.036839
],
[
-0.046708,
0.027767,
0.044955
],
[
0.026019,
-0.008783,
0.239847
],
[
0.089129,
0.012242,
-0.414632
],
[
-0.024695,
0.017081,
-0.245613
],
[
-0.081593,
-0.018256,
0.412283
]
] |
[
[
0.018362395018166028,
0.01486895994531791,
-0.00017763334972263753
],
[
0.01486895994531791,
0.03717598873104215,
-0.00021258580082758377
],
[
-0.00017763334972263753,
-0.00021258580082758377,
-0.011403736493718784
]
] | true
| null | null | null | null | null | 0.42428
| 0.244184
| null |
CO_9524987654855927329100832
|
9524987654855927329100832870089492824129821342939714983751992965622290690917495303616289964904767659410949379344646829942485669714205412046028787636616375
|
5617350472738092378355469715312581762963905552310378338597194180892250466266912056106870430025888257521544058329166207847798179023515515296531506949157316
|
[
[
2.69542,
0.041312,
0.028961
],
[
-1.31234,
2.35532,
-0.022487
],
[
-0.001825,
0.000819,
13.3766
]
] |
[
[
-0.62755,
1.99263,
13.3516
],
[
0.69989,
1.18714,
6.70333
],
[
-1.20915,
2.29851,
4.52467
],
[
-1.19984,
2.27961,
8.84526
],
[
1.26054,
0.88741,
2.15345
],
[
1.33773,
0.86342,
11.209
]
] |
[
true,
true,
true
] |
Ni2Ti4
|
NiTi2
|
A2B
|
[
"Ni",
"Ti"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
28,
28,
22,
22,
22,
22
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_2288"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3477618886013454732597439
|
347761888601345473259743980623449507024054348872286689744147893782663363608359176295934855698341190208210102800121801024483131166439385840406011471645648
| 2025-04-16T22:04:30
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -53.860531
|
[
[
-0.026041,
0.056005,
-0.091617
],
[
-0.147102,
-0.107595,
-0.107593
],
[
-0.078632,
0.071458,
-0.185256
],
[
-0.089131,
-0.065143,
-0.065163
],
[
0.174243,
0.187999,
0.064142
],
[
-0.026056,
-0.091646,
0.055965
],
[
0.174839,
0.129224,
0.129226
],
[
-0.078628,
-0.185261,
0.071465
],
[
0.174268,
0.064173,
0.188038
],
[
0.181148,
0.131293,
0.131227
],
[
-0.251274,
-0.182332,
-0.182317
],
[
-0.007633,
-0.008176,
-0.008117
]
] |
[
[
0.003908557844810614,
0.008299147439413191,
0.00829920985450445
],
[
0.008299147439413191,
-0.002018691296584422,
0.007187285003728347
],
[
0.00829920985450445,
0.007187285003728347,
-0.0020183168060368692
]
] | true
| null | null | null | null | null | 0.360032
| 0.200218
| null |
CO_8256601432155020049713261
|
8256601432155020049713261701077515161120471157604037475144530519605444182359747187564378471345989789770531140745890397603358513266766675192501095732982515
|
12379841832848089569549108480935863195473836951998431399980555774106748026545252263024276637016110525166559802512936331675610801697724440401865829507311123
|
[
[
-2.0591,
1.42136,
1.42136
],
[
0,
5.52647,
-5.52647
],
[
-6.41366,
-3.18929,
-3.18929
]
] |
[
[
-0.49278,
5.42064,
-5.16355
],
[
-7.14147,
-0.39297,
-3.15621
],
[
-4.94216,
0.99136,
-4.26728
],
[
-4.78599,
4.0765,
-4.2132
],
[
-3.10196,
0.01675,
-0.62671
],
[
-0.49278,
3.12616,
-2.86906
],
[
-6.74677,
2.65619,
-5.63352
],
[
-4.94216,
-1.50404,
-1.77188
],
[
-3.10196,
2.13652,
-2.74649
],
[
-1.13777,
1.04294,
-1.72029
],
[
-5.19681,
1.01565,
-1.74759
],
[
-2.34031,
4.39159,
-3.89812
]
] |
[
true,
true,
true
] |
Al9Ni3
|
Al3Ni
|
A3B
|
[
"Al",
"Ni"
] |
[
0.75,
0.25
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
28
] | 12
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_430"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3488562518239112828532083
|
3488562518239112828532083130529928056474995960598684050476582877038684596005133532353374463687745985482885065329643221901829505517276056590781717458726152
| 2025-04-16T21:44:51
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -64.583376
|
[
[
-0.349181,
-0.495608,
0.000047
],
[
0.348807,
0.496182,
0.000046
],
[
0.34951,
0.495959,
-0.000047
],
[
-0.349241,
-0.496357,
-0.000047
],
[
0.337744,
0.481416,
0.000032
],
[
0.000236,
0.000005,
0.00004
],
[
-0.338598,
-0.482431,
0.000048
],
[
0.000157,
0.000294,
-0.000041
],
[
-0.338392,
-0.480346,
-0.000036
],
[
0.338957,
0.480885,
-0.000042
]
] |
[
[
0.038226996452749636,
0.011662322216804126,
0
],
[
0.011662322216804126,
0.04668723724270188,
6.241509125883259e-8
],
[
0,
6.241509125883259e-8,
0.030211525603107837
]
] | true
| null | null | null | null | null | 0.60691
| 0.478039
| null |
CO_1069560401879455107632714
|
1069560401879455107632714917873132815698984521143719001594580169776265272825082493431090013349141527959271725477260002452451065506147505467456212484297131
|
10477313756712178817551073064959518259440351166223196527194096094215072172435805099315617653516527613481923245717131547282329800365705102770364509014172705
|
[
[
0,
0,
4.45491
],
[
4.72256,
2.2355,
0
],
[
-1.58427,
6.68105,
0
]
] |
[
[
-0.00046,
0.33159,
0
],
[
1.62173,
7.09726,
0
],
[
0.05258,
2.63899,
2.22746
],
[
1.56869,
4.78986,
2.22746
],
[
1.54604,
2.52558,
0
],
[
3.17192,
4.83218,
0
],
[
0.07522,
4.90327,
0
],
[
0.0185,
7.05495,
2.22746
],
[
3.22864,
2.6805,
2.22746
],
[
3.11518,
6.98385,
2.22746
]
] |
[
true,
true,
true
] |
Al4Ti6
|
Al2Ti3
|
A3B2
|
[
"Al",
"Ti"
] |
[
0.4,
0.6
] |
[
13,
13,
13,
13,
22,
22,
22,
22,
22,
22
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_856"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3490283864183040694017863
|
3490283864183040694017863321371081463783302392199734215481343489547576804585762671235325935675430465725100981754084595840058314019441083022773630852127997
| 2025-04-16T21:51:46
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -27.04265
|
[
[
-11.956855,
-7.581737,
25.680855
],
[
8.876588,
2.430739,
-2.047624
],
[
-0.264906,
3.378228,
1.446162
],
[
-1.189454,
-0.761058,
1.887205
],
[
-11.968248,
-5.834391,
14.494476
],
[
1.418625,
1.612175,
4.015783
],
[
3.341309,
2.742716,
2.062121
],
[
6.437834,
-8.394566,
-16.228066
],
[
-5.867086,
-2.044024,
-11.401163
],
[
-0.454159,
-0.183423,
0.534632
],
[
-0.939255,
9.992967,
-20.847679
],
[
12.565606,
4.642375,
0.403299
]
] |
[
[
1.1069498686820434,
-0.08240502219666393,
-0.08568331244994284
],
[
-0.08240502219666393,
0.575448229633785,
0.014650132635364441
],
[
-0.08568331244994284,
0.014650132635364441,
0.8793849452730699
]
] | true
| null | null | null | null | null | 29.324997
| 11.953381
| null |
CO_1303275450390357650338371
|
13032754503903576503383717780514936272063601331982756947721842940476340560614820887231975775094752040605982600877734608380819252859681476834294721354180573
|
12429782928738203640872981497036851500993228913433424692258711828009434532178061111083956837996701623395309944715668345806947352135388792996517575143323431
|
[
[
3.13576,
2.05653,
0.172276
],
[
0.244783,
4.53612,
3.95096
],
[
-0.128303,
-4.1289,
3.69027
]
] |
[
[
0.37151,
0.49729,
7.10128
],
[
0.64642,
-2.01751,
3.85373
],
[
1.07135,
0.6044,
1.91869
],
[
0.09664,
0.32192,
3.86429
],
[
1.4502,
2.82726,
3.78465
],
[
1.93381,
-0.12332,
3.83806
],
[
2.37239,
4.56292,
4.23509
],
[
2.06457,
2.86918,
2.19971
],
[
2.43639,
3.39952,
6.18443
],
[
0.10057,
-1.23545,
1.79133
],
[
1.26067,
0.63148,
5.80519
],
[
2.92523,
0.58126,
5.96329
]
] |
[
true,
true,
true
] |
Al3Ni7Ti2
|
Al3Ni7Ti2
|
A7B3C2
|
[
"Al",
"Ni",
"Ti"
] |
[
0.25,
0.5833333333333334,
0.16666666666666666
] |
[
13,
13,
13,
28,
28,
28,
28,
28,
28,
28,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_1652",
"train_1st_stage_1252",
"train_1st_stage_1852",
"train_1st_stage_1452"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3498764392197271314040064
|
3498764392197271314040064450477780418282560458598510970598083253900756907814167040154130192549903984119122950411173893361709354356255973021081826831350146
| 2025-04-16T16:07:11
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -54.588563
|
[
[
-0.005257,
0.000017,
0.000059
],
[
-0.011065,
0.000018,
0.000065
],
[
-0.000243,
0.000044,
-0.000033
],
[
0.010775,
0.000018,
-0.000008
],
[
0.005388,
0.000016,
0.000006
],
[
-0.00424,
-0.000024,
-0.000006
],
[
-0.003914,
-0.000056,
0.000003
],
[
0.004563,
0.000006,
-0.000085
],
[
0.004089,
-0.000005,
-0.000012
],
[
-0.000096,
-0.000034,
0.000011
]
] |
[
[
0.0017948083642389896,
-1.2483018251766518e-7,
6.241509125883259e-8
],
[
-1.2483018251766518e-7,
0.0018813780958149902,
2.4966036503533035e-7
],
[
6.241509125883259e-8,
2.4966036503533035e-7,
0.0018818150014538021
]
] | true
| null | null | null | null | null | 0.011065
| 0.004964
| null |
CO_9873034336061791227367836
|
9873034336061791227367836472290656177596500767393532929864721575116749756634744605264390835558723020725866286213260503025324589284026258563399557917316528
|
11507921961051747073611504134980585414462531956232650272541414493026373504853710423140056185424648873634025746285789470625689848304680749364484388624972887
|
[
[
0,
2.032156,
2.032156
],
[
15.627215,
-0.000001,
0.000003
],
[
-0.000001,
2.032146,
-2.032146
]
] |
[
[
0.41123,
2.0343,
2.02485
],
[
3.33117,
2.0343,
2.02485
],
[
6.24865,
2.0343,
2.02484
],
[
9.16619,
2.0343,
2.02484
],
[
12.08614,
2.0343,
2.02485
],
[
1.8758,
2.03429,
-0.00727
],
[
4.79078,
2.0343,
-0.0073
],
[
7.70638,
2.0343,
-0.00733
],
[
10.62169,
2.03429,
-0.00729
],
[
14.06227,
2.0343,
-0.0073
]
] |
[
true,
true,
true
] |
Al5Ni4Ti
|
Al5Ni4Ti
|
A5B4C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.5,
0.4,
0.1
] |
[
13,
13,
13,
13,
13,
28,
28,
28,
28,
22
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_109"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3478378378433354778052559
|
3478378378433354778052559126412827812148806444722196991383386310878632162943883165324590749634135127201225186600338597523524493137187248517283475092750818
| 2025-04-16T16:03:51
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -59.999274
|
[
[
-0.000001,
-0.000014,
-0.000544
],
[
-0.000001,
-0.00002,
0.000549
],
[
-0.000001,
-0.1565,
0.00001
],
[
0,
0.156717,
0.000006
],
[
-0.000001,
0.479966,
0.122663
],
[
-0.000001,
0.479968,
-0.122684
],
[
-0.000001,
-0.479694,
-0.123564
],
[
0,
-0.479707,
0.123515
],
[
0.000001,
-0.222886,
0.00001
],
[
-0.000002,
0.222243,
0.000019
],
[
0.000008,
0.274268,
0.000012
],
[
-0.000002,
-0.274341,
0.000006
]
] |
[
[
-0.028975894041456732,
1.2483018251766518e-7,
-1.2483018251766518e-7
],
[
1.2483018251766518e-7,
-0.01499828401440621,
-6.241509125883259e-8
],
[
-1.2483018251766518e-7,
-6.241509125883259e-8,
-0.011652460632385231
]
] | true
| null | null | null | null | null | 0.495399
| 0.274129
| null |
CO_5382957882371549008367390
|
5382957882371549008367390730650221130118635558692158446995908749421288246765741632691700029675883294550477678899008384035162875936008327168903901792436105
|
10190556021029352526744105672417298125892442634351303209086700859124791332683320564000118811431340309043480673139315740042882180736856607039250733515679361
|
[
[
3.682,
0,
0
],
[
0,
6.47155,
0
],
[
0,
0,
7.5828
]
] |
[
[
0,
0,
0
],
[
0,
0,
3.7914
],
[
1.841,
6.07069,
1.8957
],
[
1.841,
0.40085,
5.6871
],
[
1.841,
2.01578,
0.43602
],
[
1.841,
2.01578,
3.35538
],
[
1.841,
4.45577,
7.14678
],
[
1.841,
4.45577,
4.22743
],
[
0,
1.33772,
1.8957
],
[
0,
5.13382,
5.6871
],
[
0,
3.94147,
1.8957
],
[
0,
2.53008,
5.6871
]
] |
[
true,
true,
true
] |
Al8Ni2Ti2
|
Al4NiTi
|
A4BC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_72"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3508651088383586739494520
|
3508651088383586739494520875331996275468693558910894263110545511658563926801767863134330775530014377383045094727084148975149312168126038796384840670113110
| 2025-04-16T15:45:08
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -32.068164
|
[
[
0.000039,
0.000038,
0.00016
],
[
-0.00004,
-0.00004,
-0.031821
],
[
-0.00004,
-0.00004,
0.031782
],
[
0.000038,
0.000038,
-0.762852
],
[
0.000038,
0.000038,
0.762761
],
[
-0.000035,
-0.000035,
-0.00003
]
] |
[
[
-0.008262072875205445,
0,
0
],
[
0,
-0.008262010460114187,
0
],
[
0,
0,
-0.007316983563364202
]
] | true
| null | null | null | null | null | 0.762852
| 0.264907
| null |
CO_6038130371086296798536197
|
6038130371086296798536197068297265486227284958762463473064141542330302565211935364440068167516036469822617059783022038063284545318811104874603526647352164
|
6343669506443163658665365486937186024369596950461915330400514756997099935826935897309077451595270660563218317558701461555086948189579078049720927376828261
|
[
[
2.86473,
0,
0
],
[
0,
2.86473,
0
],
[
0,
0,
8.0806
]
] |
[
[
1.43236,
1.43236,
0
],
[
0,
0,
6.73024
],
[
0,
0,
1.35037
],
[
1.43236,
1.43236,
5.4212
],
[
1.43236,
1.43236,
2.6594
],
[
0,
0,
4.0403
]
] |
[
true,
true,
true
] |
AlNi5
|
AlNi5
|
A5B
|
[
"Al",
"Ni"
] |
[
0.16666666666666666,
0.8333333333333334
] |
[
13,
28,
28,
28,
28,
28
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_512"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3513805074720251779263055
|
3513805074720251779263055866506054415241640207103619764756382750292171569951500824872096167824441759091786212169501564148663018819598806087851826977603534
| 2025-04-16T21:22:14
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -52.127042
|
[
[
-0.208966,
-0.316424,
-0.075937
],
[
0.058157,
0.160985,
-0.01345
],
[
0.089393,
0.026182,
-0.050962
],
[
-0.170062,
0.041274,
-0.100095
],
[
0.002631,
0.153852,
-0.060301
],
[
0.01829,
-0.155839,
0.033242
],
[
0.117264,
-0.056149,
0.141487
],
[
-0.052602,
0.042595,
0.153695
],
[
0.145894,
0.103523,
-0.027677
]
] |
[
[
-0.004393023783161672,
0.001347729065551972,
0.002083665406584867
],
[
0.001347729065551972,
0.004216576320172953,
-0.00353450420289643
],
[
0.002083665406584867,
-0.00353450420289643,
-0.006922332941334604
]
] | true
| null | null | null | null | null | 0.386726
| 0.192552
| null |
CO_1457987876445117863908105
|
145798787644511786390810597313141950376735421205433243608983948993930899378881019453779259240433813088911696621855189484239889503224174524633535605477613
|
5707145637854953353037652304708852284651327402383118801635026495344433470235024502411255721433173766667356061203178233020002693798298240694610456129153170
|
[
[
3.3492,
-2.84456,
0.366589
],
[
-1.36275,
1.28478,
-4.00667
],
[
4.59088,
4.35032,
1.63416
]
] |
[
[
0.23464,
-0.15023,
0.01891
],
[
3.44627,
2.70161,
-2.19661
],
[
1.32479,
1.69324,
-1.24632
],
[
6.66275,
2.62561,
0.55331
],
[
3.09634,
0.20757,
-2.32406
],
[
3.16253,
2.82046,
0.30529
],
[
5.09015,
4.00866,
-0.85948
],
[
4.97118,
1.33573,
-0.82135
],
[
2.91155,
0.26982,
0.18075
]
] |
[
true,
true,
true
] |
Al2Ni6Ti
|
Al2Ni6Ti
|
A6B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] |
[
13,
13,
28,
28,
28,
28,
28,
28,
22
] | 9
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_556"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3517359025705244097910924
|
3517359025705244097910924469831020681015330208700620954638969254854899670727255290506065039159230543982474879670564121478651437580070258757633700822651895
| 2025-04-16T18:49:01
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -80.018167
|
[
[
0.00425,
0.001726,
0.003078
],
[
-0.004834,
0.003967,
-0.008568
],
[
0.001152,
-0.000691,
0.002933
],
[
0.001667,
-0.001245,
-0.003858
],
[
-0.003711,
0.005436,
0.003666
],
[
0.002038,
0.005631,
-0.002717
],
[
-0.001823,
-0.000412,
-0.001103
],
[
-0.00737,
0.000513,
-0.007153
],
[
0.00839,
-0.003452,
0.005266
],
[
-0.004759,
-0.008446,
-0.001222
],
[
0.007376,
0.003327,
-0.000274
],
[
-0.008335,
-0.004536,
0.00169
],
[
0.004713,
-0.00191,
0.005354
],
[
0.001247,
0.000092,
0.002908
]
] |
[
[
-0.0007072253990538319,
-0.000036762488751452394,
0.0000023093583765768054
],
[
-0.000036762488751452394,
-0.0007178983796590923,
0.000013668904985684336
],
[
0.0000023093583765768054,
0.000013668904985684336,
-0.00039458820693833954
]
] | true
| null | null | null | null | null | 0.010607
| 0.007061
| null |
CO_8837529503126390812826296
|
8837529503126390812826296118396629302838678021349652654806818300778703541273409377108113050540319256107940474221270208670959777990772032184300992757796662
|
4368858602447254474037271572847496816866701178975669135010006349378173012254269897989230645875034854843268061451746493286493420613322459544551670358960824
|
[
[
2.499322,
-0.003339,
4.105255
],
[
-3.749723,
2.163111,
4.085436
],
[
-2.502551,
-4.328864,
4.093114
]
] |
[
[
2.46575,
-0.01348,
4.09659
],
[
-0.01282,
0.02797,
4.08588
],
[
-2.52933,
0.00619,
4.08419
],
[
-2.52077,
0.00756,
8.1624
],
[
-1.23185,
-2.13282,
4.10405
],
[
-1.2098,
-2.18113,
8.16765
],
[
-3.76224,
-2.1878,
8.17699
],
[
-1.27459,
-3.59133,
6.11986
],
[
-1.27398,
0.70682,
2.033
],
[
-1.27749,
0.71579,
6.1332
],
[
-3.73698,
0.72692,
6.12198
],
[
0.01612,
-1.41175,
6.14011
],
[
-2.49535,
-1.46356,
6.14162
],
[
-2.509,
-1.43104,
10.22567
]
] |
[
true,
true,
true
] |
Ni13Ti
|
Ni13Ti
|
A13B
|
[
"Ni",
"Ti"
] |
[
0.9285714285714286,
0.07142857142857142
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
22
] | 14
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_291"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3519832912173415923103040
|
351983291217341592310304065623870129441454584868766626744667023781793046934166807071487733158007847830325279363161690307562392729889611611299136217458598
| 2025-04-16T18:34:37
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -24.964947
|
[
[
0.008377,
-0.136192,
0.057839
],
[
-0.045471,
0.214853,
-0.101244
],
[
0.123194,
0.276889,
-0.094781
],
[
0.43116,
0.110478,
0.26359
],
[
-0.459545,
-0.361737,
-0.019688
],
[
-0.057714,
-0.104291,
-0.105715
]
] |
[
[
0.00009437161798335486,
-0.0013795607620939766,
-0.0022459446438578314
],
[
-0.0013795607620939766,
0.000995021384848309,
0.005016113639198598
],
[
-0.0022459446438578314,
0.005016113639198598,
-0.000652424948928577
]
] | true
| null | null | null | null | null | 0.585169
| 0.328223
| null |
CO_1251611397606437298759564
|
12516113976064372987595643789903862545957092332270445740414768156098527180370862655711731230314017445191719206643766641314292855544306218006306358588180510
|
2430929849821992281144550982195173095886694789214806557230520875159432003856839152709246810516345612549167800630289600959718307601556364264570417775844252
|
[
[
-1.83454,
1.38853,
2.2776
],
[
4.64403,
4.72987,
-1.67297
],
[
-1.36957,
1.56325,
-4.44732
]
] |
[
[
-1.57413,
1.96986,
-3.92482
],
[
-0.57843,
3.0178,
0.8062
],
[
1.50291,
4.34931,
-0.67166
],
[
2.66727,
5.80673,
-2.99987
],
[
0.63998,
3.5421,
-3.2499
],
[
0.29487,
5.8445,
-2.61606
]
] |
[
true,
true,
true
] |
Al5Ni
|
Al5Ni
|
A5B
|
[
"Al",
"Ni"
] |
[
0.8333333333333334,
0.16666666666666666
] |
[
13,
13,
13,
13,
13,
28
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_969"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3522445401658714187344153
|
3522445401658714187344153113202117971402984527670465621214645389219041297721137017223656332041014303972084850080677014708259173107975992357215998895086601
| 2025-04-16T21:29:37
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -192.487387
|
[
[
-0.136186,
0.136196,
-0.000094
],
[
0.136217,
-0.13621,
0.00011
],
[
0.036952,
0.036954,
-0.000075
],
[
-0.036895,
-0.036903,
-0.000056
],
[
-0.051376,
0.214767,
-0.000047
],
[
0.043837,
0.154221,
0.086781
],
[
0.154232,
0.04382,
-0.086774
],
[
0.214767,
-0.051379,
0.000032
],
[
0.043811,
0.154266,
-0.086788
],
[
0.154258,
0.04381,
0.086817
],
[
-0.000022,
-0.00002,
-0.000042
],
[
0.04386,
0.109115,
-0.111457
],
[
0.109116,
0.043873,
-0.111458
],
[
-0.214728,
0.051246,
-0.000055
],
[
-0.043858,
-0.109352,
0.111404
],
[
-0.109325,
-0.043879,
-0.111335
],
[
0.051266,
-0.214741,
0.000036
],
[
-0.043897,
-0.109336,
-0.111329
],
[
-0.109345,
-0.043895,
0.111435
],
[
-0.000023,
-0.000023,
-0.000012
],
[
-0.043816,
-0.154082,
-0.086658
],
[
-0.154114,
-0.043803,
-0.086664
],
[
-0.00021,
-0.000115,
0
],
[
0.043877,
0.109154,
0.111557
],
[
0.109154,
0.043846,
0.111542
],
[
0.000053,
0.000141,
0.000033
],
[
-0.0438,
-0.154113,
0.086691
],
[
-0.154063,
-0.043836,
0.086643
],
[
0.088655,
-0.088363,
-0.000072
],
[
-0.088307,
0.088651,
-0.000017
],
[
-0.143237,
-0.143244,
-0.000052
],
[
0.143149,
0.143233,
-0.000098
]
] |
[
[
0.030906892134822495,
0.006777842005070407,
-0.000001997282920282643
],
[
0.006777842005070407,
0.030907204210278788,
0.000002122113102800308
],
[
-0.000001997282920282643,
0.000002122113102800308,
0.03327329790480987
]
] | true
| null | null | null | null | null | 0.220827
| 0.149481
| null |
CO_1494616751068968861281678
|
1494616751068968861281678858147953646074203031132974401718341886433624709904597500473878333919297800838900369240759704073918149247034494215639371753460057
|
9758975717785552099949726311623494802404190374453813661239065439947539323477465825829350527382113339210918319393618810412321732341771845800014559449589827
|
[
[
3.59205,
-3.59205,
3.5949
],
[
-3.59205,
3.59205,
3.5949
],
[
-7.21102,
-7.21102,
0
]
] |
[
[
-7.21827,
-3.59827,
3.5949
],
[
-3.59827,
-7.21827,
3.5949
],
[
-3.62861,
-3.62861,
3.5949
],
[
-7.18793,
-7.18793,
3.5949
],
[
-5.41236,
-1.83467,
3.5949
],
[
-3.62004,
-5.4246,
5.37616
],
[
-5.4246,
-3.62004,
1.81364
],
[
-1.83467,
-5.41236,
3.5949
],
[
-3.62004,
-5.4246,
1.81364
],
[
-5.4246,
-3.62004,
5.37616
],
[
-1.80276,
-1.80276,
3.5949
],
[
-3.61288,
-1.82364,
1.8253
],
[
-1.82364,
-3.61288,
1.8253
],
[
-8.98186,
-5.40418,
3.5949
],
[
0.00736,
-1.78187,
5.36449
],
[
-1.78187,
0.00737,
1.8253
],
[
-5.40418,
-8.98186,
3.5949
],
[
0.00737,
-1.78187,
1.8253
],
[
-1.78187,
0.00736,
5.36449
],
[
-5.40827,
-5.40827,
3.5949
],
[
-7.1965,
-5.39194,
1.81364
],
[
-5.39194,
-7.1965,
1.81364
],
[
-5.3948,
1.78929,
3.5949
],
[
-3.61288,
-1.82364,
5.36449
],
[
-1.82364,
-3.61288,
5.36449
],
[
-9.00031,
-1.81622,
3.5949
],
[
-7.1965,
-5.39194,
5.37616
],
[
-5.39194,
-7.1965,
5.37616
],
[
-3.64427,
0.03876,
3.5949
],
[
0.03876,
-3.64427,
3.5949
],
[
-3.61087,
-3.61087,
0
],
[
-10.7977,
-3.61361,
3.5949
]
] |
[
true,
true,
true
] |
Al4Ni24Ti4
|
AlNi6Ti
|
A6BC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.125,
0.75,
0.125
] |
[
13,
13,
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
22,
22,
22,
22
] | 32
| 3
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_345"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3525040260042045052149273
|
3525040260042045052149273284870591036372808524059779486972609370998072649951866055335108599515241101338533991284917704104354900745502418206350498569791053
| 2025-04-16T18:22:24
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -63.495839
|
[
[
-0.006943,
-0.006966,
0.000005
],
[
-0.028878,
-0.028875,
-0.000002
],
[
0.029202,
0.029224,
-0.000014
],
[
0.007291,
0.007341,
-0.000003
],
[
-0.000349,
-0.000347,
-0.000002
],
[
0.025519,
0.025511,
0.000019
],
[
-0.000502,
-0.000499,
0.00001
],
[
-0.025209,
-0.025252,
0.000003
],
[
0.089426,
0.089223,
-0.000051
],
[
-0.089557,
-0.089359,
0.000035
]
] |
[
[
0.0010365274205354326,
-0.007842206556307277,
0.000005492528030777267
],
[
-0.007842206556307277,
0.0010772844751274504,
0.000004868377118188941
],
[
0.000005492528030777267,
0.000004868377118188941,
0.00890076650405708
]
] | true
| null | null | null | null | null | 0.126513
| 0.042813
| null |
CO_1143126409275231640682544
|
11431264092752316406825442541191989062727680621059139399824058651730777797579173704560432536701779603839157225262118979958709819886134481563556157407220100
|
11054679589797713202131973866036174378946686392848886466330617566287183514901280755308317930550523923729350179422971107766275820437135828591341809221571565
|
[
[
-1.42734,
1.42751,
2.01869
],
[
1.42742,
-1.42743,
2.01869
],
[
13.6013,
13.6013,
-0.000325
]
] |
[
[
13.4595,
13.4595,
4.03705
],
[
2.67368,
2.67368,
4.03731
],
[
5.4872,
5.4872,
-0.00013
],
[
8.30274,
8.30274,
-0.00019
],
[
10.8811,
10.8811,
-0.00026
],
[
1.26549,
1.26549,
2.01865
],
[
4.08044,
4.08044,
2.01859
],
[
6.89539,
6.8954,
2.01853
],
[
9.68898,
9.68898,
2.01846
],
[
12.0733,
12.0733,
2.0184
]
] |
[
true,
true,
true
] |
Al4NiTi5
|
Al4NiTi5
|
A5B4C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.4,
0.1,
0.5
] |
[
13,
13,
13,
13,
28,
22,
22,
22,
22,
22
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_851"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3532016124928915603540324
|
3532016124928915603540324768078833180823679487358296635119255819023627914736365818994425254791963921777330001059552805717546356695626043337552824086660884
| 2025-04-16T19:01:02
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -24.959386
|
[
[
-0.244224,
4.756864,
1.832997
],
[
-1.365933,
3.494083,
-1.513852
],
[
3.316187,
0.605344,
0.235564
],
[
-0.777466,
-1.137369,
-1.866059
],
[
9.225266,
1.785164,
0.227863
],
[
1.879997,
18.06472,
3.020638
],
[
-5.011174,
-18.453308,
1.4903
],
[
-18.46622,
-2.482048,
10.44686
],
[
-1.34003,
1.316448,
0.491937
],
[
-3.169662,
-23.427174,
-25.741449
],
[
1.921123,
30.098106,
25.647792
],
[
14.032136,
-14.620829,
-14.27259
]
] |
[
[
0.6105994728043905,
0.06407695547869026,
-0.0471573477100634
],
[
0.06407695547869026,
0.878155617635636,
0.18602399768583616
],
[
-0.0471573477100634,
0.18602399768583616,
0.9161096728943107
]
] | true
| null | null | null | null | null | 39.590352
| 15.372364
| null |
CO_3428409934308178937464206
|
3428409934308178937464206323835418591041831142656654802841847564609131029129105022555882834369288376873483641589772120512766335802643209639447916289044028
|
4830361695863375084871462337820812972284465685891964274737695328361595080031218339565428038137721720595622564826361268923578620916498960082628923006264649
|
[
[
4.0789,
-0.855608,
0.19378
],
[
-1.31938,
7.18194,
2.21719
],
[
1.34442,
-7.15935,
2.11069
]
] |
[
[
0.13724,
0.06214,
4.07269
],
[
3.56586,
-5.73396,
2.33674
],
[
0.11169,
2.23744,
1.41269
],
[
1.53179,
-4.07578,
1.38678
],
[
4.2735,
-2.77729,
3.3818
],
[
4.10426,
-1.11803,
2.22472
],
[
2.22084,
3.44416,
2.44826
],
[
2.29042,
-2.24673,
2.22463
],
[
0.6407,
4.87932,
2.19301
],
[
2.04731,
-0.49781,
1.51517
],
[
2.19525,
0.73271,
2.37255
],
[
3.73356,
-2.66886,
1.62799
]
] |
[
true,
true,
true
] |
Al5Ni4Ti3
|
Al5Ni4Ti3
|
A5B4C3
|
[
"Al",
"Ni",
"Ti"
] |
[
0.4166666666666667,
0.3333333333333333,
0.25
] |
[
13,
13,
13,
13,
13,
28,
28,
28,
28,
22,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_1637",
"train_1st_stage_1437",
"train_1st_stage_1237",
"train_1st_stage_1837"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3533949746519331728151364
|
353394974651933172815136497846287092284581083844012541637967244462502050137573296828560315719239714097730144698300637723273293665678722578825804954608765
| 2025-04-16T17:55:48
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -22.996883
|
[
[
-0.006419,
0,
0.000001
],
[
0.006393,
0,
0.000001
],
[
-0.000002,
0,
0.000001
],
[
0.000029,
0,
-0.000004
]
] |
[
[
0.0037470900037240144,
0,
0
],
[
0,
0.002475444934416559,
0
],
[
0,
0,
0.002475444934416559
]
] | true
| null | null | null | null | null | 0.006419
| 0.003211
| null |
CO_3633822889764186757469459
|
363382288976418675746945929551963210283608986246232626024120647306028562590654742924912788701871067492350302246270187890786435393907512623969919976827263
|
7254601925208468119492459737803621575514561620634984707528687986916583181111965464829993004668608159523208283911045302809713032539891324049916566809853916
|
[
[
0,
2.0259,
2.0259
],
[
6.93323,
0,
0
],
[
0,
2.0259,
-2.0259
]
] |
[
[
0.25853,
0,
0
],
[
3.20809,
0,
0
],
[
1.73331,
2.0259,
0
],
[
5.19992,
2.0259,
0
]
] |
[
true,
true,
true
] |
Al2NiTi
|
Al2NiTi
|
A2BC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.5,
0.25,
0.25
] |
[
13,
13,
28,
22
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_1039"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3536587442445692616755940
|
3536587442445692616755940609110308414583637809044621760975102798534411954031799968823686011426723482068230421750590274224332187977243450794806495827747774
| 2025-04-16T16:41:55
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -60.524634
|
[
[
0.000411,
0.003629,
-0.000134
],
[
-0.003358,
0.011043,
0.00364
],
[
0.000308,
0.007167,
-0.000998
],
[
0.000004,
0.000107,
0.000004
],
[
-0.000348,
-0.007171,
0.001078
],
[
0.003433,
-0.011132,
-0.003701
],
[
-0.000431,
-0.003671,
0.000191
],
[
0.002425,
-0.000399,
-0.005465
],
[
0.00072,
0.004517,
0.001176
],
[
0.000002,
0.000045,
-0.000022
],
[
-0.000737,
-0.004443,
-0.001161
],
[
-0.002429,
0.000309,
0.005392
]
] |
[
[
0.002177412873655633,
-0.00004531335625391245,
0.00017039319913661295
],
[
-0.00004531335625391245,
0.002366530600169896,
0.000018974187742685105
],
[
0.00017039319913661295,
0.000018974187742685105,
0.002655075567059479
]
] | true
| null | null | null | null | null | 0.012223
| 0.005636
| null |
CO_1175464860758303086398722
|
1175464860758303086398722237690347057810102934452176837921944043609239261699910636487632985476772714667376871405614677602598880251445810486163900466417832
|
5010648331439924112019518699754673669266027128387132829241906824361989467028132632448716850662592838287304208693254289956856568000433377238642072890792960
|
[
[
-3.024842,
0.10664,
-2.71944
],
[
1.653657,
-4.419781,
-5.056076
],
[
-1.583929,
-4.104613,
4.643716
]
] |
[
[
1.03513,
-3.84591,
-4.3663
],
[
-1.82955,
-6.7468,
-4.33817
],
[
-1.69561,
-1.20223,
-1.22567
],
[
-1.53683,
-4.16054,
1.52515
],
[
-2.81893,
-2.9076,
-3.08725
],
[
-2.61531,
-5.88735,
-0.38707
],
[
-0.87128,
-4.79035,
-2.28334
],
[
-0.33539,
-2.48819,
-2.78855
],
[
-0.19357,
-5.52485,
-0.02242
],
[
-1.43058,
-4.26478,
-4.68458
],
[
-1.22656,
-7.216,
-1.98348
],
[
-1.15421,
-1.72834,
1.19507
]
] |
[
true,
true,
true
] |
Al7Ni5
|
Al7Ni5
|
A7B5
|
[
"Al",
"Ni"
] |
[
0.5833333333333334,
0.4166666666666667
] |
[
13,
13,
13,
13,
13,
13,
13,
28,
28,
28,
28,
28
] | 12
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_121"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3558823777219182256216873
|
355882377721918225621687388853155786283218954406720239738212586101831692046832332580479050436561875008620647615965371032088240321589898304971487070815984
| 2025-04-16T21:37:17
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -56.501995
|
[
[
0.005392,
0.004523,
0.005474
],
[
0.000756,
0.00065,
0.001466
],
[
0.001615,
0.001417,
0.001189
],
[
-0.005921,
-0.004987,
-0.006054
],
[
-0.007744,
-0.007126,
-0.008404
],
[
0.00012,
0.000106,
0.000194
],
[
0.007122,
0.006576,
0.007581
],
[
-0.015422,
-0.014337,
-0.017236
],
[
0.014447,
0.013494,
0.016134
],
[
-0.000366,
-0.000316,
-0.000344
]
] |
[
[
0.001514002868665502,
0.00009437161798335486,
0.00014748686064462138
],
[
0.00009437161798335486,
0.0015518264139683545,
0.00013643938949180803
],
[
0.00014748686064462138,
0.00013643938949180803,
0.0016100596941128454
]
] | true
| null | null | null | null | null | 0.027212
| 0.010232
| null |
CO_6879018677286739021661934
|
6879018677286739021661934920065048855780308430692892158572229308350735790031687540901534833596534572705685031730572685302937997625587051208921313957711209
|
647483438890479248781774639238664436762807590688068300640393884493938552028027522746889164195306610467111624639167827726499124019621800586656963377398338
|
[
[
2.702666,
-3.117811,
0.025438
],
[
-3.617287,
-3.196122,
-7.285117
],
[
0.418232,
3.07036,
-2.722945
]
] |
[
[
0.40621,
3.05791,
-2.74079
],
[
0.99012,
-1.89019,
-1.98059
],
[
-0.75276,
-0.68747,
-4.01759
],
[
0.24949,
-2.56512,
-5.98026
],
[
0.67591,
0.5644,
-2.38526
],
[
1.67912,
-1.31256,
-4.34782
],
[
-0.43844,
-3.14195,
-3.61283
],
[
-2.18864,
-1.94535,
-5.65546
],
[
-1.19119,
-3.82834,
-7.62775
],
[
-1.4808,
-1.35166,
-8.00307
]
] |
[
true,
true,
true
] |
Al4Ni5Ti
|
Al4Ni5Ti
|
A5B4C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.4,
0.5,
0.1
] |
[
13,
13,
13,
13,
28,
28,
28,
28,
28,
22
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_371"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3557475754535943475663568
|
3557475754535943475663568399618571287376632981441190255470576919507559728069180203852599049755511709694440918938980516880174178462612417244930237441445597
| 2025-04-16T20:42:07
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -100.18847
|
[
[
0.004893,
0.006452,
0.004679
],
[
0.00887,
-0.01332,
-0.001897
],
[
0.014647,
-0.006463,
0.004118
],
[
-0.008244,
0.013304,
0.001729
],
[
-0.005194,
-0.006267,
-0.005303
],
[
-0.014787,
0.005875,
-0.003559
],
[
0.003421,
-0.015006,
-0.024229
],
[
-0.02582,
-0.012656,
0.002628
],
[
-0.018008,
-0.011822,
0.000115
],
[
-0.000379,
-0.011527,
-0.017909
],
[
0.016917,
0.011455,
0.000752
],
[
0.027304,
0.013607,
-0.003053
],
[
0.00146,
0.011159,
0.01593
],
[
-0.005081,
0.015209,
0.025999
]
] |
[
[
-0.00346984216835228,
0.0008456620714659227,
-0.00041081613066563607
],
[
0.0008456620714659227,
-0.0037817303793726657,
0.0003497741714144978
],
[
-0.00041081613066563607,
0.0003497741714144978,
-0.0029074821961101983
]
] | true
| null | null | null | null | null | 0.030659
| 0.020381
| null |
CO_1340037268500620496198404
|
13400372685006204961984044069346367995960782005253821554211784022565844944586218294376930544754728251026826953337969302611562238892885733740070492286041000
|
10219985820172377999162637427190277122411050473977558938168375202089657953260061363220060339079735558925456298922287316452786010859690260018085234420221499
|
[
[
-0.716657,
-4.791489,
-0.406522
],
[
3.279274,
0.232303,
3.581989
],
[
-7.383017,
2.424777,
4.341844
]
] |
[
[
-6.64383,
1.46573,
3.87574
],
[
-0.02175,
0.10712,
3.44531
],
[
-4.93752,
-0.21978,
4.39397
],
[
1.65398,
-3.75929,
2.24915
],
[
-2.38621,
-2.92552,
2.57853
],
[
-4.09224,
-1.23989,
2.06003
],
[
-2.45169,
-0.47243,
3.75003
],
[
0.02119,
-2.43456,
3.7441
],
[
-4.43578,
-2.67961,
4.27888
],
[
-0.3608,
-3.20159,
0.85411
],
[
-1.31455,
1.45223,
5.75695
],
[
1.61091,
-1.21779,
1.95045
],
[
-1.2864,
-0.68286,
1.25845
],
[
-3.29861,
-0.75492,
6.2856
]
] |
[
true,
true,
true
] |
Ni6Ti8
|
Ni3Ti4
|
A4B3
|
[
"Ni",
"Ti"
] |
[
0.42857142857142855,
0.5714285714285714
] |
[
28,
28,
28,
28,
28,
28,
22,
22,
22,
22,
22,
22,
22,
22
] | 14
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_86"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3566503771286415400788878
|
3566503771286415400788878695778560341911304742353949702579641683432916582078729836565283906625059011986462733355853561384446497060564759129236040833344094
| 2025-04-16T15:43:44
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -84.419071
|
[
[
0.040137,
-0.203141,
0.00004
],
[
-0.01747,
-0.08195,
0.000039
],
[
-0.107656,
-0.02221,
0.000039
],
[
-0.059888,
0.05502,
0.000038
],
[
0.159795,
0.098563,
0.000038
],
[
0.062853,
-0.040557,
0.00004
],
[
0.059221,
-0.055124,
-0.000038
],
[
0.107781,
0.022321,
-0.000039
],
[
0.017722,
0.080785,
-0.000039
],
[
-0.039962,
0.203686,
-0.00004
],
[
-0.063372,
0.040271,
-0.00004
],
[
-0.159843,
-0.097889,
-0.000038
],
[
0.02169,
0.223289,
0.000038
],
[
-0.021008,
-0.223062,
-0.000037
]
] |
[
[
-0.01779897398937255,
-0.0008694422212355379,
0
],
[
-0.0008694422212355379,
-0.016384023870534812,
-6.241509125883259e-8
],
[
0,
-6.241509125883259e-8,
0.017653671656921985
]
] | true
| null | null | null | null | null | 0.22434
| 0.138344
| null |
CO_6177255360118890154393185
|
6177255360118890154393185765449533260825539119496325506845369488738584353302345598854599018900062198139539328500300107699039381796577131753688758617209773
|
1046451279240465711950356592131573073304712315021651625306316526309012304355760069899183549300662728356515072668461672103202347408365994648169442620718234
|
[
[
0,
0,
4.16605
],
[
3.74684,
2.17974,
0
],
[
-2.50587,
8.69755,
0
]
] |
[
[
-2.48143,
8.66734,
0
],
[
2.49629,
4.34176,
0
],
[
-0.07893,
4.33405,
0
],
[
1.23247,
6.55159,
0
],
[
-1.24823,
6.51576,
0
],
[
0.01582,
8.67212,
0
],
[
-1.24501,
9.39953,
2.08303
],
[
2.57226,
2.91952,
2.08303
],
[
-0.00295,
2.9118,
2.08303
],
[
-1.27795,
5.10404,
2.08303
],
[
-0.02836,
7.27899,
2.08303
],
[
1.23569,
9.43536,
2.08303
],
[
1.27054,
2.13737,
0
],
[
1.2228,
5.11619,
2.08303
]
] |
[
true,
true,
true
] |
Ni12Ti2
|
Ni6Ti
|
A6B
|
[
"Ni",
"Ti"
] |
[
0.8571428571428571,
0.14285714285714285
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
22,
22
] | 14
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_1092",
"train_1st_stage_890",
"train_1st_stage_691"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3567138170055957200540564
|
3567138170055957200540564921966730763217297622964262277034518488195429377239083129076120573200259220247162282484752927236814032483823947730990102472775524
| 2025-04-16T17:18:49
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -45.633713
|
[
[
-0.000001,
0.056153,
-0.056153
],
[
-0.000001,
-0.000128,
0.0001
],
[
-0.000001,
-0.056053,
0.056053
],
[
-0.000001,
0.012239,
-0.012228
],
[
-0.000001,
-0.012414,
0.012428
],
[
-0.000001,
-0.143518,
0.143519
],
[
-0.000001,
0.143715,
-0.143716
],
[
0.000006,
0.000005,
-0.000002
]
] |
[
[
-0.009853657702305675,
-1.2483018251766518e-7,
6.241509125883259e-8
],
[
-1.2483018251766518e-7,
-0.014069859531931074,
0.004215515263621552
],
[
6.241509125883259e-8,
0.004215515263621552,
-0.014069734701748559
]
] | true
| null | null | null | null | null | 0.203244
| 0.074991
| null |
CO_5422589027773004690732826
|
5422589027773004690732826702858794111100598257144693730851712608668949737428945948926000853031353572772062670609180309308718007568283056407769838900978128
|
1263412627717190437178005986262439496699099097587477843018920788104177317775023686852161911797643765810364578796116153410313184961098547752399078948399337
|
[
[
0,
2.05175,
2.05175
],
[
2.90162,
0,
0
],
[
0,
8.23196,
-8.23196
]
] |
[
[
0,
0.03771,
-0.03771
],
[
0,
2.05799,
-2.05799
],
[
0,
4.07827,
-4.07827
],
[
1.45081,
2.08672,
-0.03497
],
[
1.45081,
4.08101,
-2.02926
],
[
1.45081,
6.11142,
-4.05967
],
[
1.45081,
8.28827,
-6.23652
],
[
0,
6.17397,
-6.17397
]
] |
[
true,
true,
true
] |
Al3Ni4Ti
|
Al3Ni4Ti
|
A4B3C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.375,
0.5,
0.125
] |
[
13,
13,
13,
28,
28,
28,
28,
22
] | 8
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_489"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3567038761912200758139044
|
3567038761912200758139044712503101356033915793686822098781077650707482150784726511987824408405581641212366339263690827476755086820181498199185410538518267
| 2025-04-16T21:51:46
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -82.676825
|
[
[
0.000354,
0.893553,
0.001084
],
[
0.000357,
-0.894111,
0.000555
],
[
-0.001661,
0.569454,
0.0098
],
[
-0.001657,
-0.573161,
0.009604
],
[
-0.003876,
-0.001301,
-0.009674
],
[
-0.003887,
0.004157,
-0.015164
],
[
0.003182,
-0.521771,
0.011646
],
[
0.003156,
0.524965,
0.010583
],
[
0.000999,
1.021255,
-0.519884
],
[
0.001012,
1.016247,
0.510748
],
[
0.001017,
-1.017367,
0.511484
],
[
0.001004,
-1.021921,
-0.520783
]
] |
[
[
0.056112977079337,
1.8724527377649775e-7,
7.48981095105991e-7
],
[
1.8724527377649775e-7,
0.0573343780001811,
0.0000023093583765768054
],
[
7.48981095105991e-7,
0.0000023093583765768054,
0.06732335162033593
]
] | true
| null | null | null | null | null | 1.146969
| 0.71443
| null |
CO_1233804296107706017674456
|
1233804296107706017674456377706837104019216614172533078600149406231244497178274648465824691441201397507535080181243212558343497189980826204674641166410811
|
4651402567568386039727627853236078917975803618631124412118418376945889230111080191359886588420354780439890438888706817318067289501694571854599032401001916
|
[
[
2.79416,
-0.000001,
-0.000005
],
[
0,
7.70361,
-0.000001
],
[
-0.000001,
0,
8.34238
]
] |
[
[
2.79397,
4.01188,
2.08537
],
[
2.79397,
3.69166,
6.25656
],
[
0.00008,
1.26636,
2.08498
],
[
0.00008,
6.43745,
6.25618
],
[
0.00059,
0.00014,
0.00099
],
[
0.00059,
7.70328,
4.17264
],
[
1.39662,
6.61429,
2.08503
],
[
1.39663,
1.0892,
6.25624
],
[
1.39706,
2.37169,
0.29316
],
[
1.39706,
2.37188,
3.87817
],
[
1.39706,
5.3318,
8.04932
],
[
1.39706,
5.332,
4.46438
]
] |
[
true,
true,
true
] |
Al2Ni2Ti8
|
AlNiTi4
|
A4BC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] |
[
13,
13,
28,
28,
22,
22,
22,
22,
22,
22,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_2200"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3558465553631071596769591
|
3558465553631071596769591654834281871267906012961844780270220499622994615569689033632896344017747199837351894580454631636281152468261585131767311384001397
| 2025-04-16T15:09:28
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -21.551619
|
[
[
0,
-0.001882,
0.000198
],
[
0.000001,
0.000943,
-2.823767
],
[
-0.000001,
0.000944,
2.823722
],
[
0,
-0.000004,
-0.000153
]
] |
[
[
0.008373795888558756,
0,
6.241509125883259e-8
],
[
0,
0.0084045041134581,
0
],
[
6.241509125883259e-8,
0,
0.05034981721286143
]
] | true
| null | null | null | null | null | 2.823767
| 1.412384
| null |
CO_9099245161470710043798639
|
9099245161470710043798639489030780598835894020680057552065844389806786192952672465080059019421571700735918479276652858225584932867108868434633979196552614
|
11616197139542086273268352435523130742944283492418057934443713894588991530857099900372592722814908907449298011097908694747991425716480509424192697940755266
|
[
[
1.43891,
-2.49226,
0
],
[
1.43891,
2.49226,
0
],
[
0,
0,
7.73256
]
] |
[
[
1.43891,
0.83092,
3.86628
],
[
0,
0,
2.3971
],
[
0,
0,
5.33547
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
AlNi2Ti
|
AlNi2Ti
|
A2BC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.25,
0.5,
0.25
] |
[
13,
28,
28,
22
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_2219"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4014910803298793082880773
|
4014910803298793082880773095964583182431078760009927545510716766824004713445413801908064961727281005414524019981997909048029969740574532255745250031030392
| 2025-04-16T16:07:30
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -49.361361
|
[
[
-0.001186,
0.152262,
0
],
[
-0.001183,
0.072464,
0
],
[
-0.000965,
-0.082976,
0.000001
],
[
0.001107,
-0.150076,
0
],
[
0.000849,
0.083417,
-0.000001
],
[
0.001057,
-0.075191,
0.000001
],
[
0.000226,
0.006711,
0
],
[
-0.00122,
0.001432,
-0.000001
],
[
0.001259,
-0.001621,
0
],
[
0.000054,
-0.006423,
0
]
] |
[
[
-0.0023794505240604747,
0.000262080968195838,
0
],
[
0.000262080968195838,
0.0011329587365303288,
0
],
[
0,
0,
-0.0028946246873108785
]
] | true
| null | null | null | null | null | 0.152267
| 0.063349
| null |
CO_8430615109018022232971458
|
8430615109018022232971458217692327260876380241656386693012244529917172493910370435212109069410138476412806687196800295741691951563385724852388672681235125
|
10286785616478551789764076319946694714513086597213655790445508783450080334177695473659145512662653066007411100463400850351177998327987316004441517691154857
|
[
[
2.754071,
0.017582,
0
],
[
1.307643,
11.7886,
0
],
[
0,
0,
4.111218
]
] |
[
[
2.74802,
1.07007,
0
],
[
2.72308,
5.29093,
0
],
[
2.69804,
9.49708,
0
],
[
2.68611,
11.53021,
2.05561
],
[
2.73608,
3.10323,
2.05561
],
[
2.71103,
7.30929,
2.05561
],
[
1.3586,
3.14944,
0
],
[
1.33359,
7.42276,
0
],
[
1.34645,
5.16004,
2.05561
],
[
1.32145,
9.43317,
2.05561
]
] |
[
true,
true,
true
] |
Al6Ni4
|
Al3Ni2
|
A3B2
|
[
"Al",
"Ni"
] |
[
0.6,
0.4
] |
[
13,
13,
13,
13,
13,
13,
28,
28,
28,
28
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_22"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4030332625984564563896936
|
4030332625984564563896936181813286355087148368343296980467342528127616121491734475240834450049670923458213177097540863790803700640413984395050970742951384
| 2025-04-16T18:55:31
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -89.356403
|
[
[
0.05601,
0.184472,
-0.192397
],
[
-0.055516,
-0.184281,
0.192201
],
[
0.564809,
0.427054,
0.325289
],
[
-0.564772,
-0.42662,
-0.324927
],
[
-0.454415,
-0.076827,
0.407918
],
[
0.352409,
-0.256504,
0.069403
],
[
1.243707,
0.24688,
-0.159541
],
[
0.77198,
-0.673694,
-0.276182
],
[
-0.7715,
0.672948,
0.275697
],
[
-1.244223,
-0.246781,
0.16022
],
[
-0.353046,
0.257026,
-0.068791
],
[
0.454558,
0.076328,
-0.408889
]
] |
[
[
0.07390539748412736,
-0.008156903446434313,
0.0037491497017355553
],
[
-0.008156903446434313,
0.06801391219002365,
-0.011062575604898005
],
[
0.0037491497017355553,
-0.011062575604898005,
0.041614388285549
]
] | true
| null | null | null | null | null | 1.278539
| 0.741281
| null |
CO_6597542602818623497167495
|
659754260281862349716749558082127385481684701200740717152950228873298598593720235363839151139838970605933534389055302719576154557323763072964241173030561
|
815268779706699190699667206813924673635831289912864224002637873276633117741861379007465250645638811235804513544140321010037072497161707205391836176002449
|
[
[
1.56132,
4.58468,
-1.54849
],
[
4.57259,
-4.5089,
-1.59727
],
[
0.123219,
-0.088137,
-6.46521
]
] |
[
[
0.42311,
-0.31555,
-6.30874
],
[
2.84969,
0.24428,
-3.34493
],
[
1.55873,
1.4198,
-1.52885
],
[
1.59085,
-1.40294,
-1.65962
],
[
3.37283,
-3.31467,
-2.94897
],
[
4.55008,
-1.51783,
-4.6151
],
[
6.00343,
-0.15978,
-6.46243
],
[
1.43861,
1.60911,
-4.89496
],
[
1.83418,
-1.68036,
-4.75869
],
[
3.40326,
0.16432,
-6.33698
],
[
3.29532,
-3.06231,
-6.63581
],
[
4.47255,
-1.26547,
-8.30195
]
] |
[
true,
true,
true
] |
Ni2Ti10
|
NiTi5
|
A5B
|
[
"Ni",
"Ti"
] |
[
0.16666666666666666,
0.8333333333333334
] |
[
28,
28,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 12
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_875"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4032204804708659589323514
|
4032204804708659589323514836328887791383395100609932420429398648637309349022579578375916222634948550362915760212724619670906308659309025978745118743840605
| 2025-04-16T18:10:37
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -52.854712
|
[
[
-0.873856,
-0.080769,
0.522304
],
[
0.778099,
0.517522,
-0.558485
],
[
0.112046,
0.053788,
0.143954
],
[
-0.231537,
0.1426,
0.178219
],
[
0.812152,
-0.229588,
-0.181901
],
[
0.026116,
-0.174897,
0.109445
],
[
-0.840588,
-0.419295,
0.032275
],
[
0.217567,
0.19064,
-0.24581
]
] |
[
[
-0.02103607028242064,
-0.006241134635335706,
0.012353506937404437
],
[
-0.006241134635335706,
-0.005029657714001765,
0.004303707787570283
],
[
0.012353506937404437,
0.004303707787570283,
-0.011064884963274582
]
] | true
| null | null | null | null | null | 1.088656
| 0.627007
| null |
CO_8207241710752028584620453
|
8207241710752028584620453952539523714630192609387383409291943802152599744076047882485149569085156906133049732317996566347926295223664927105297714962342044
|
2019842741820572705558486573328981460642859723821083436848391461675622949268951231162555524123293106340156605975412048632192152060208845246868363457510570
|
[
[
0.707921,
3.1593,
2.72132
],
[
4.36895,
4.63204,
-3.22744
],
[
-2.40686,
2.5636,
-2.35007
]
] |
[
[
-1.43057,
5.77014,
0.19177
],
[
1.50637,
3.6236,
-1.36757
],
[
-0.7512,
4.53795,
-1.86383
],
[
0.83534,
4.87884,
0.65067
],
[
0.70037,
6.5833,
-1.26589
],
[
1.85316,
5.50139,
-3.57371
],
[
-0.63548,
2.93043,
0.11648
],
[
3.40245,
5.73634,
-0.99496
]
] |
[
true,
true,
true
] |
Al2Ni2Ti4
|
AlNiTi2
|
A2BC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.25,
0.25,
0.5
] |
[
13,
13,
28,
28,
22,
22,
22,
22
] | 8
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_1184"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4038295593254249216825776
|
4038295593254249216825776364348615713031134465632792316515821200623460631784049926382276897657102448466787356479247844272530377696392335902068984413814594
| 2025-04-16T19:07:32
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -50.048835
|
[
[
-0.000064,
0.00062,
-0.0001
],
[
-0.000051,
-0.000578,
-0.000058
],
[
0.00006,
-0.000316,
0.000092
],
[
0.000037,
-0.00032,
0.000066
],
[
0.000046,
0.000357,
0.000077
],
[
0.00006,
0.000323,
0.000092
],
[
-0.000031,
0.000305,
-0.000055
],
[
-0.000056,
-0.00039,
-0.000113
]
] |
[
[
-0.0008542129389683828,
1.2483018251766518e-7,
6.241509125883259e-8
],
[
1.2483018251766518e-7,
-0.0012025515632839274,
6.241509125883259e-8
],
[
6.241509125883259e-8,
6.241509125883259e-8,
-0.0008543377691509003
]
] | true
| null | null | null | null | null | 0.000631
| 0.000414
| null |
CO_8824806638370197226781198
|
8824806638370197226781198284439817639976501411655056181426849904583567153879796008208592740473233358525034288686667098638108728188239967548483795951467063
|
10446370112876235327302137489924603220248540021629067294998649392357782719859484322199783669798868648015215714625290813741066137224736508081670061699967769
|
[
[
-0.000002,
5.89496,
-0.000002
],
[
-2.945005,
-0.000001,
2.945006
],
[
2.945025,
-0.000003,
2.945016
]
] |
[
[
0.73082,
1.21139,
1.46611
],
[
0.73083,
4.15886,
4.41112
],
[
2.20335,
5.63262,
2.93864
],
[
-0.74166,
5.63262,
2.93864
],
[
-0.74166,
2.68511,
2.93864
],
[
2.20335,
2.68511,
2.93864
],
[
0.73082,
1.21139,
4.41111
],
[
0.73081,
4.15888,
1.4661
]
] |
[
true,
true,
true
] |
Al2Ni4Ti2
|
AlNi2Ti
|
A2BC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.25,
0.5,
0.25
] |
[
13,
13,
28,
28,
28,
28,
22,
22
] | 8
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_179"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4049719036645777413187517
|
4049719036645777413187517302282636003171411255941987323880927982028637400791173565578594884473839968663524330173028360585435114223308600300641949892577834
| 2025-04-17T18:16:17
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -86.380269
|
[
[
-0.001038,
0.017256,
0.000001
],
[
-0.004263,
0.028376,
0
],
[
0.009286,
-0.140116,
0
],
[
-0.00224,
0.107428,
0.000001
],
[
0.001517,
0.022837,
0
],
[
-0.001326,
0.014084,
-0.000001
],
[
-0.004669,
0.067239,
0.000001
],
[
-0.007493,
0.145876,
0.000004
],
[
0.004045,
-0.077772,
0.000001
],
[
-0.00281,
-0.006374,
-0.000003
],
[
0.004826,
-0.014347,
-0.000001
],
[
-0.010432,
0.224668,
-0.000001
],
[
0.000782,
-0.12831,
0.000001
],
[
0.013814,
-0.260846,
-0.000002
]
] |
[
[
0.0008475345242036876,
-0.00005161728047105454,
-6.241509125883259e-8
],
[
-0.00005161728047105454,
-0.00551481021835667,
0
],
[
-6.241509125883259e-8,
0,
0.0008278737704571553
]
] | true
| null | null | null | null | null | 0.261212
| 0.089912
| null |
CO_3443589285221806014776391
|
3443589285221806014776391077248384890231236740489750002928924159935551347207531133751038969118968017981130574942618796082241935414069293579108047370784669
|
7037221957432883592974177332235786798842100790930530521908328159371175885786996607703602607714347960331097963319136915985409875292827725809138844428169790
|
[
[
3.97797,
0.228051,
0
],
[
1.16333,
14.3925,
0
],
[
0,
0,
3.98474
]
] |
[
[
3.95485,
0.60667,
0
],
[
3.72313,
4.63625,
0
],
[
3.48825,
8.70762,
0
],
[
3.25343,
12.756,
0
],
[
1.96582,
0.49225,
1.99237
],
[
1.73372,
4.52193,
1.99237
],
[
1.50011,
8.58573,
1.99237
],
[
1.84608,
2.57063,
0
],
[
1.61835,
6.52834,
0
],
[
1.38064,
10.6555,
0
],
[
3.84474,
2.51193,
1.99237
],
[
3.60484,
6.68414,
1.99237
],
[
3.37102,
10.7564,
1.99237
],
[
1.25457,
12.8116,
1.99237
]
] |
[
true,
true,
true
] |
Al7Ti7
|
AlTi
|
AB
|
[
"Al",
"Ti"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
13,
13,
13,
13,
22,
22,
22,
22,
22,
22,
22
] | 14
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_1053"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4008345002323251995004973
|
4008345002323251995004973685548182865926154463218636683805635089267766128947402998130486177891154764899575120423839467788011620195436839364067056966422288
| 2025-04-16T19:04:33
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -31.209477
|
[
[
0.001369,
0.089419,
-0.091007
],
[
0.001502,
-0.093851,
-0.084943
],
[
-0.001553,
0.093542,
0.084842
],
[
-0.001291,
-0.088971,
0.091013
],
[
-0.000027,
-0.000139,
0.000096
]
] |
[
[
-0.002827653294390151,
0.000019223848107720434,
-0.00001766347082624962
],
[
0.000019223848107720434,
-0.0031971506346424403,
0.00006578550618680954
],
[
-0.00001766347082624962,
0.00006578550618680954,
-0.002756874580902635
]
] | true
| null | null | null | null | null | 0.127593
| 0.101587
| null |
CO_3212708090852760452695159
|
3212708090852760452695159737278840984348454942257412527182294276212592823883077728382636433231447881039530747356675754336793863416514121790306708369576149
|
3937536642393308787734101269403003579077093398584757307160657190632456364004796737550658651422375718803132491626318792043915337376477136079463299707637307
|
[
[
3.58115,
0.000539,
0.006508
],
[
1.79739,
1.79519,
-3.5952
],
[
-1.79496,
3.58892,
1.79672
]
] |
[
[
1.78637,
3.60188,
1.77298
],
[
1.79038,
1.7652,
-0.00959
],
[
-0.00097,
3.61905,
0.01373
],
[
3.58419,
1.78291,
-1.76233
],
[
1.7934,
3.58972,
-1.79553
]
] |
[
true,
true,
true
] |
Ni4Ti
|
Ni4Ti
|
A4B
|
[
"Ni",
"Ti"
] |
[
0.8,
0.2
] |
[
28,
28,
28,
28,
22
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_970"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4000261804641343228776743
|
4000261804641343228776743811258504924334990149309149430464381351304778389892779115119166506845971294988489825566332360848488868624169824800596780084016792
| 2025-04-16T15:42:56
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -76.963734
|
[
[
-0.000061,
0.000163,
-0.00017
],
[
0.000104,
0.000273,
-0.012815
],
[
0.00015,
0.000395,
0.013047
],
[
0.000319,
0.003911,
-0.005254
],
[
0.000345,
0.004064,
0.005323
],
[
-0.000221,
-0.004131,
0.004948
],
[
-0.00022,
-0.004093,
-0.004771
],
[
-0.004991,
-0.035153,
-0.00004
],
[
0.00483,
0.034834,
-0.000153
],
[
-0.000018,
0.000584,
0.00019
],
[
0.001084,
0.012892,
0.000225
],
[
-0.001321,
-0.01374,
-0.000531
]
] |
[
[
0.001946789111454247,
-0.00002328082903954455,
-6.241509125883259e-8
],
[
-0.00002328082903954455,
0.0018195247403774873,
-6.865660038471584e-7
],
[
-6.241509125883259e-8,
-6.865660038471584e-7,
0.0016812128981479142
]
] | true
| null | null | null | null | null | 0.035506
| 0.012513
| null |
CO_8206652972778450532975732
|
8206652972778450532975732616993707170073502277499881013234160906600570192193115548003839176085561405524992371989371523866196746761944990169146137843366809
|
1369566052402208498898349370118109164367556556443205621560983470695429181910482537672151646631555055995465809279884950382100237057318534881247305690066249
|
[
[
3.616412,
-0.510008,
-0.000004
],
[
-1.035513,
5.734802,
3.591196
],
[
1.035518,
-5.734826,
3.591196
]
] |
[
[
1.85428,
0.05434,
1.79786
],
[
1.08157,
-5.4255,
3.65294
],
[
0.04606,
0.30932,
3.53395
],
[
3.14537,
-3.86849,
3.63375
],
[
2.10985,
1.86632,
3.55317
],
[
1.59875,
-1.7576,
3.55322
],
[
0.56323,
3.9772,
3.63368
],
[
0.29636,
2.08471,
5.38907
],
[
3.41223,
-1.97597,
5.38904
],
[
1.85427,
0.05428,
5.38904
],
[
0.32933,
2.31749,
1.79785
],
[
3.37926,
-2.20871,
1.79787
]
] |
[
true,
true,
true
] |
AlNi8Ti3
|
AlNi8Ti3
|
A8B3C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.08333333333333333,
0.6666666666666666,
0.25
] |
[
13,
28,
28,
28,
28,
28,
28,
28,
28,
22,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_319"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4023981732615292088280033
|
4023981732615292088280033921643795682374914482694166634657464219035066389678686691498043892837465011494294890669853385734603139307317358178421472279356803
| 2025-04-16T18:10:37
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -52.166275
|
[
[
0.000009,
3.453994,
-13.618308
],
[
-0.000011,
-3.45336,
-13.615255
],
[
-0.000011,
-3.453219,
13.615772
],
[
0.00001,
3.453619,
13.61602
],
[
0.000027,
1.293882,
0.241255
],
[
-0.000027,
-1.294437,
0.241246
],
[
-0.000028,
-1.294365,
-0.242066
],
[
0.000026,
1.294586,
-0.241404
],
[
0.000037,
-3.431342,
-13.196894
],
[
-0.000029,
3.431685,
-13.196873
],
[
-0.000031,
3.431075,
13.197515
],
[
0.000027,
-3.432118,
13.198992
]
] |
[
[
-0.019951108751068352,
2.4966036503533035e-7,
6.241509125883259e-8
],
[
2.4966036503533035e-7,
-0.06018768389707862,
-0.000023405659222062216
],
[
6.241509125883259e-8,
-0.000023405659222062216,
0.5624980344239461
]
] | true
| null | null | null | null | null | 14.049498
| 9.666844
| null |
CO_8781296655072150210864979
|
8781296655072150210864979476013015019367360323398480782676763277489121911644426419978762034118963751036384718582087629289462142477664471667237367528537636
|
12085963770861293710386985456845714690572816575777297455458782087750296795378807968039156160022641261899475406040137349715160103528121034130737217452645136
|
[
[
4.16557,
0,
0
],
[
0,
6.36749,
0
],
[
0,
0,
6.72443
]
] |
[
[
1.04139,
1.19709,
0.14794
],
[
3.12418,
1.98666,
3.51015
],
[
3.12418,
5.1704,
6.57649
],
[
1.04139,
4.38083,
3.21428
],
[
1.04139,
3.54669,
5.68214
],
[
3.12418,
6.00454,
2.31993
],
[
3.12418,
2.8208,
1.04229
],
[
1.04139,
0.36295,
4.4045
],
[
1.04139,
3.90327,
1.41885
],
[
3.12418,
5.64796,
4.78107
],
[
3.12418,
2.46422,
5.30557
],
[
1.04139,
0.71953,
1.94336
]
] |
[
true,
true,
true
] |
Al4Ni4Ti4
|
AlNiTi
|
ABC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
13,
13,
13,
13,
28,
28,
28,
28,
22,
22,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_2388"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4025999241870294092691469
|
402599924187029409269146974606025751142086100801976290264512080501961735623126573209554197485922674159472859210861576094990838095911923872741959448294072
| 2025-04-16T16:29:35
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -6.78593
|
[
[
0.000203,
0.000008,
0.000008
],
[
0.000007,
0.000202,
0.000008
],
[
0.000007,
0.000008,
0.000202
],
[
-0.000217,
-0.000218,
-0.000218
]
] |
[
[
0.15272148951831716,
-6.241509125883259e-8,
0
],
[
-6.241509125883259e-8,
0.15272230091450353,
-6.241509125883259e-8
],
[
0,
-6.241509125883259e-8,
0.15272211366922975
]
] | true
| null | null | null | null | null | 0.000377
| 0.000246
| null |
CO_1206117246189060294455978
|
12061172461890602944559783499426986101349235185710560977945580472717969852391714306774687092148875932826603262741835672602468884625052529075382649357792234
|
9852549998841350176615058798700501307191647461791968815189335605503334921167908205613251010335975142526267170311369283723983400290836197568599874265736591
|
[
[
4.05467,
0,
0
],
[
0,
4.05467,
0
],
[
0,
0,
4.05467
]
] |
[
[
2.02733,
0,
0
],
[
0,
2.02733,
0
],
[
0,
0,
2.02733
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Al3Ti
|
Al3Ti
|
A3B
|
[
"Al",
"Ti"
] |
[
0.75,
0.25
] |
[
13,
13,
13,
22
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_1690",
"train_1st_stage_1490",
"train_1st_stage_1290",
"train_1st_stage_1890"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4033513039299918203863666
|
4033513039299918203863666135629920656713442597231729017406970921226321041367525074261991884351846281915609906550358857042970927570869573962233245097882720
| 2025-04-16T16:46:57
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -35.135005
|
[
[
-0.343188,
0.343822,
-0.343283
],
[
-0.383083,
0.382148,
0.25011
],
[
0.382875,
-0.381974,
-0.250472
],
[
0.343019,
-0.34372,
0.343671
],
[
0.038102,
-0.038845,
-0.591906
],
[
-0.038157,
0.038849,
0.591889
],
[
0.001147,
0.001727,
0.000041
],
[
-0.000715,
-0.002006,
-0.00005
]
] |
[
[
0.012665457563516084,
0.004925050021051961,
-0.000018537282103873277
],
[
0.004925050021051961,
0.01265809258274754,
0.000022906338491991557
],
[
-0.000018537282103873277,
0.000022906338491991557,
0.007732231165509215
]
] | true
| null | null | null | null | null | 0.596108
| 0.446858
| null |
CO_4401297885387567824011134
|
4401297885387567824011134762048241238200311638364192413131435709647847683781893675211369892628571294672670544266795914141991431045317289935715562010104759
|
11811825496154427346375704993859661501057551149776859388129228491495110179411714422564708809070869056255062209509567810728518090945003202006614668542411023
|
[
[
-2.04724,
-2.04668,
-0.000402
],
[
-1.21317,
1.21354,
-6.75292
],
[
3.52828,
-3.52866,
-4.86199
]
] |
[
[
-3.234,
-0.84081,
-6.76198
],
[
-1.16151,
-0.86675,
-2.42213
],
[
-1.44809,
-2.62726,
-4.46873
],
[
-0.58869,
-1.43973,
-6.88195
],
[
1.13559,
-3.16398,
-3.46328
],
[
-0.21687,
-3.85873,
-8.28976
],
[
-0.82427,
-3.25155,
-2.00497
],
[
-1.78527,
-0.24253,
-4.88604
]
] |
[
true,
true,
true
] |
Al6Ni2
|
Al3Ni
|
A3B
|
[
"Al",
"Ni"
] |
[
0.75,
0.25
] |
[
13,
13,
13,
13,
13,
13,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_972"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4050013906184517259534699
|
4050013906184517259534699276528585458008928789899686351362943827523275813658945920998308526778597597445003584417547362998306936630788667937117146740711089
| 2025-04-16T17:44:41
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -40.277665
|
[
[
0.000029,
0.000006,
0.000011
],
[
0.000412,
-0.000199,
0.000029
],
[
-0.000056,
0.000093,
-0.000035
],
[
-0.000461,
-0.000283,
0.000033
],
[
0.000026,
0.000565,
0.000028
],
[
0.000051,
-0.000182,
-0.000066
]
] |
[
[
0.015543167761095818,
0.0000014355470989531495,
-3.120754562941629e-7
],
[
0.0000014355470989531495,
0.015571316967253553,
0
],
[
-3.120754562941629e-7,
0,
0.04469750654846155
]
] | true
| null | null | null | null | null | 0.000566
| 0.000319
| null |
CO_1289732583871936433542736
|
12897325838719364335427360913813664786833791324008716585946383576089778771531436611320461536335920057655065865938518640920884460973911047641033992342758682
|
5587766296182350057760899067179341750087562861229848019387966490143170960048723657358775662994203276351725449708589412488971384051966895706298152423654845
|
[
[
2.59477,
-4.49428,
0
],
[
2.59477,
4.49428,
0
],
[
0,
0,
4.16409
]
] |
[
[
0,
0,
0
],
[
1.29739,
2.24714,
2.08204
],
[
2.59477,
1.49809,
0
],
[
1.29739,
-2.24714,
2.08204
],
[
2.59477,
0,
2.08204
],
[
2.59477,
-1.49809,
0
]
] |
[
true,
true,
true
] |
NiTi5
|
NiTi5
|
A5B
|
[
"Ni",
"Ti"
] |
[
0.16666666666666666,
0.8333333333333334
] |
[
28,
22,
22,
22,
22,
22
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_2113"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4058099782756485329695371
|
4058099782756485329695371403638577922338401992388613612924423897045852950904893646564319668727569357473379672787768174987831909873919668318429951381237051
| 2025-04-16T21:09:01
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -52.987274
|
[
[
-0.431574,
0.086639,
0.37975
],
[
0.431711,
-0.086697,
-0.379927
],
[
0.00015,
0.000246,
0.000223
],
[
-0.000458,
-0.000204,
0.000125
],
[
0.404347,
-0.081985,
-0.354585
],
[
0.000066,
-0.000032,
-0.000047
],
[
-0.404299,
0.082053,
0.354526
],
[
0.000057,
-0.000019,
-0.000065
]
] |
[
[
-0.014663427049802575,
0.003005973210116636,
0.013018602149858559
],
[
0.003005973210116636,
-0.0004638689582356437,
-0.0025788667406324447
],
[
0.013018602149858559,
-0.0025788667406324447,
-0.011336078534794208
]
] | true
| null | null | null | null | null | 0.58158
| 0.281494
| null |
CO_2614711235339577783899842
|
2614711235339577783899842584104156987278685519258007558582273044010977238330260976900432909728236595527916228184074951068732155991146628919399947526366651
|
12474652825608127256019094930563694744071277378626536318468545263416198141193343968776540244421406982281906932312904005679737346543905070963365003785634379
|
[
[
0.485221,
4.18186,
-0.405614
],
[
3.66089,
1.12975,
-6.02341
],
[
-2.79066,
0.015556,
-3.17803
]
] |
[
[
-2.09885,
4.15583,
-3.76526
],
[
1.0475,
1.65582,
-3.726
],
[
-1.34465,
1.86425,
-4.43873
],
[
0.2933,
3.9474,
-3.05254
],
[
-0.05941,
3.7453,
-5.5581
],
[
1.06216,
1.37977,
-6.55453
],
[
-0.99195,
2.06634,
-1.93316
],
[
2.7001,
3.46292,
-5.16832
]
] |
[
true,
true,
true
] |
Al2Ni2Ti4
|
AlNiTi2
|
A2BC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.25,
0.25,
0.5
] |
[
13,
13,
28,
28,
22,
22,
22,
22
] | 8
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_417"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4065117596293148355574292
|
4065117596293148355574292672774674734199347596171498527169345405382495976091530372265380860525313237595988124965804371602424723554017054740144578000308554
| 2025-04-16T16:08:59
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -15.976827
|
[
[
0.000037,
0.000039,
-0.000331
],
[
-0.0331,
-0.0331,
0.232189
],
[
0.033063,
0.033061,
-0.231859
]
] |
[
[
0.004607856527274574,
0.00040382564044464677,
0.0013497263484722546
],
[
0.00040382564044464677,
0.004607856527274574,
0.0013497887635635134
],
[
0.0013497263484722546,
0.0013497887635635134,
-0.003464099979956467
]
] | true
| null | null | null | null | null | 0.236861
| 0.157907
| null |
CO_1747551351041873626080310
|
1747551351041873626080310008999092433680975660428696451687009419701301431124044401051261673766030562407797533315091560953580862833453277806116738517830967
|
8947470227257359284688280231240008831263789310370369129892902274520230083748377171236998139998755625949588216291243978430860029066505803460022669362683635
|
[
[
0.022597,
-2.94701,
-0.406577
],
[
-2.94701,
0.022597,
-0.406577
],
[
-0.919234,
-0.919234,
-4.33826
]
] |
[
[
-1.46221,
-1.46221,
-0.40658
],
[
-1.09576,
-1.09576,
-3.06004
],
[
-2.74789,
-2.74789,
-2.09137
]
] |
[
true,
true,
true
] |
AlNi2
|
AlNi2
|
A2B
|
[
"Al",
"Ni"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
13,
28,
28
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_438"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4071076078469772280217883
|
4071076078469772280217883846729728299921305572983940184128556505596695693892809497288075337208001973854220762957394888605848094527728267855365037718263823
| 2025-04-16T20:48:21
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -13.425667
|
[
[
-0.00002,
-0.00002,
0.00002
],
[
0.00002,
0.00002,
-0.00002
]
] |
[
[
-0.008648609535371395,
-0.0040525494603447405,
0.0040525494603447405
],
[
-0.0040525494603447405,
-0.008648609535371395,
0.0040525494603447405
],
[
0.0040525494603447405,
0.0040525494603447405,
-0.008648609535371395
]
] | true
| null | null | null | null | null | 0.000035
| 0.000035
| null |
CO_5125320627076431595645767
|
512532062707643159564576714291690163513918331636366418895034483382235078491057168448707479237926177144891608695815159830495486328750119468866770069146014
|
10696300010849453542825436529926125713441397424997337751329428828745366236822805839307229809046705993058623509287515956237308420998197368122940452433041425
|
[
[
-1.90073,
-3.84477,
1.90073
],
[
-1.90073,
-1.90073,
3.84477
],
[
-3.84477,
-1.90073,
1.90073
]
] |
[
[
0,
0,
0
],
[
-3.82312,
-3.82312,
3.82312
]
] |
[
true,
true,
true
] |
NiTi
|
NiTi
|
AB
|
[
"Ni",
"Ti"
] |
[
0.5,
0.5
] |
[
28,
22
] | 2
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_2059"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4071545050548767686770469
|
4071545050548767686770469076470084875685328802578838757351786740533938196646114105529250275037638996443665473861985201608894968228906469861984092194266331
| 2025-04-16T21:51:46
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -69.973945
|
[
[
-0.000039,
-0.26829,
-0.0001
],
[
-0.000029,
0.016105,
0.000187
],
[
-0.000013,
0.321899,
-0.000087
],
[
0.000024,
-0.052373,
0.000367
],
[
0.000026,
-0.130095,
-0.000246
],
[
0.000025,
0.043701,
-0.000548
],
[
-0.000023,
0.156403,
0.000265
],
[
0.000031,
0.351033,
0.000428
],
[
-0.00003,
-0.184224,
-0.000966
],
[
0.000027,
-0.254159,
0.0007
]
] |
[
[
-0.011979952616220325,
6.241509125883259e-8,
0
],
[
6.241509125883259e-8,
-0.009809779893150718,
0.00010123727802182643
],
[
0,
0.00010123727802182643,
-0.006296059915643477
]
] | true
| null | null | null | null | null | 0.351033
| 0.177829
| null |
CO_6167949760717125268815642
|
6167949760717125268815642868000334682024421973247909089810949075624471543066793825359774404205821066413226606636125138091821269547763520149705181085844239
|
9179943408192065208574438678369939658616078746332923007427263891716169175678936909867850068720682494752111837442541661163897203644104446039392898590587890
|
[
[
3.96489,
0,
0
],
[
0,
0.000703,
-3.98289
],
[
0,
9.94303,
-1.98775
]
] |
[
[
0,
9.87021,
-1.98778
],
[
0,
3.99452,
-3.98141
],
[
0,
8.04297,
-3.97991
],
[
1.98244,
1.92061,
-3.98218
],
[
1.98244,
6.03654,
-3.98065
],
[
1.98244,
9.83851,
-3.97924
],
[
0,
1.97354,
-1.99071
],
[
1.98244,
3.9776,
-1.98997
],
[
0,
6.02229,
-1.98921
],
[
1.98244,
7.98457,
-1.98848
]
] |
[
true,
true,
true
] |
Al2NiTi7
|
Al2NiTi7
|
A7B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.2,
0.1,
0.7
] |
[
13,
13,
28,
22,
22,
22,
22,
22,
22,
22
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_1148"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4036137002962667257975812
|
4036137002962667257975812356039220304863503573806569034694775096230171139931051436743055617548156472462847086330420632934839453780939848185339278977505147
| 2025-04-16T17:42:42
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -79.423121
|
[
[
0.01488,
0.297423,
0.087441
],
[
-0.486615,
0.324517,
-0.00408
],
[
0.486793,
-0.325073,
0.004243
],
[
-0.01445,
-0.297808,
-0.087917
],
[
0.086911,
0.016721,
-0.077763
],
[
0.053603,
0.18821,
0.056756
],
[
-0.054175,
-0.188176,
-0.055905
],
[
-0.088156,
-0.016134,
0.077532
],
[
-0.146096,
0.047208,
0.260016
],
[
0.000971,
-0.00058,
-0.000135
],
[
0.146334,
-0.046306,
-0.260188
]
] |
[
[
0.003570268050187741,
0.00894133631337532,
-0.0008770568623691154
],
[
0.00894133631337532,
0.013735751548422544,
-0.004915750172454395
],
[
-0.0008770568623691154,
-0.004915750172454395,
0.0017675329693588799
]
] | true
| null | null | null | null | null | 0.58537
| 0.2764
| null |
CO_1026404385666402103989944
|
10264043856664021039899441036396145641591979401983270742396433801676390276067558862888701009491964266205723003381738766877307675717619193810388943587991140
|
1698302990365715374387496085034663114621895665526769587042735001941016498854053788707556999352072609374120286157848024037530614736938018133934989062429189
|
[
[
2.64501,
4.29218,
0.519923
],
[
7.31379,
0.391273,
-2.47584
],
[
0.069968,
2.13296,
-4.57558
]
] |
[
[
3.36239,
4.07664,
-0.2164
],
[
5.76826,
4.31346,
-1.74459
],
[
6.79383,
2.61873,
-3.71563
],
[
1.88593,
2.46429,
-2.76797
],
[
2.40023,
1.58809,
-0.435
],
[
4.34369,
2.45271,
-2.4691
],
[
8.2184,
4.47948,
-2.99113
],
[
2.8481,
4.95284,
-2.54935
],
[
5.4041,
4.9553,
-4.08452
],
[
4.99354,
2.38646,
-5.27788
],
[
7.22796,
4.10984,
-5.95128
]
] |
[
true,
true,
true
] |
Ni4Ti7
|
Ni4Ti7
|
A7B4
|
[
"Ni",
"Ti"
] |
[
0.36363636363636365,
0.6363636363636364
] |
[
28,
28,
28,
28,
22,
22,
22,
22,
22,
22,
22
] | 11
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_781"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4044135888941982070013275
|
4044135888941982070013275130511349436945689572926209033214643139100434052224889820789003803711685198723946925544954833502886624603632000186083381371768487
| 2025-04-16T15:44:05
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -64.734527
|
[
[
-0.105256,
0.013613,
-0.20157
],
[
-0.112665,
0.004755,
-0.196977
],
[
0.111225,
-0.00737,
0.199218
],
[
0.106072,
-0.010782,
0.199328
],
[
0.001323,
0.000131,
0.00171
],
[
-0.002133,
0.000696,
-0.001381
],
[
0.705582,
-0.296345,
0.646305
],
[
0.703182,
-0.298833,
0.647394
],
[
-0.700365,
0.297146,
-0.644783
],
[
-0.706965,
0.296989,
-0.649243
]
] |
[
[
0.05499749456835914,
0.017421549932530384,
0.009552130396434254
],
[
0.017421549932530384,
0.032580740052201865,
0.007579813512655146
],
[
0.009552130396434254,
0.007579813512655146,
0.03830426633572807
]
] | true
| null | null | null | null | null | 1.004748
| 0.491906
| null |
CO_1307105610195926691454171
|
13071056101959266914541715998209272484941021000140382435543056234464456060987916762617409883317410947431441445256152001464094308711154446938630269633570839
|
2702929365096753939178611588029560537530573654979567199331454937284898956169774824066756116820984340523203068259423742555373610527298848309564416421788327
|
[
[
-1.24073,
1.87081,
1.71805
],
[
3.21709,
4.02583,
-2.09216
],
[
-6.96027,
0.199311,
-7.36472
]
] |
[
[
1.62044,
5.51237,
-0.78994
],
[
0.01342,
3.50115,
0.25537
],
[
-1.46171,
2.48846,
-4.31175
],
[
-3.06899,
0.47639,
-3.2657
],
[
0.07937,
4.0012,
-2.55168
],
[
-1.52779,
1.98798,
-1.50433
],
[
-4.28163,
2.87045,
-4.35721
],
[
-2.67202,
4.88388,
-5.40309
],
[
-5.73683,
1.30494,
-6.0181
],
[
-4.12689,
3.31772,
-7.06307
]
] |
[
true,
true,
true
] |
Al4Ti6
|
Al2Ti3
|
A3B2
|
[
"Al",
"Ti"
] |
[
0.4,
0.6
] |
[
13,
13,
13,
13,
22,
22,
22,
22,
22,
22
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_973"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4044345831379565101908630
|
4044345831379565101908630712791168823363898816729981376323346851858040837611686526808800317492894410642696790534188642107723367211539186161291367591650069
| 2025-04-16T19:00:55
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -35.384923
|
[
[
0.000029,
0.099558,
-0.099514
],
[
0.000028,
-0.099425,
0.099411
],
[
0.000024,
-0.000279,
0.000278
],
[
-0.000028,
-0.000066,
0.000061
],
[
-0.000033,
0.04108,
-0.041082
],
[
-0.000019,
-0.040868,
0.040846
]
] |
[
[
0.00107890726750018,
-6.241509125883259e-8,
0
],
[
-6.241509125883259e-8,
-0.002191393854097612,
0.0032708628574191216
],
[
0,
0.0032708628574191216,
-0.002191331439006353
]
] | true
| null | null | null | null | null | 0.140765
| 0.066288
| null |
CO_5598880058643933087868653
|
5598880058643933087868653337401345491453161013137627794215619943710214569932852127187531392039522115697778091189435635335394841851700847508873959903462874
|
5598880058643933087868653337401345491453161013137627794215619943710214569932852127187531392039522115697778091189435635335394841851700847508873959903462874
|
[
[
0,
2.0216,
2.0216
],
[
2.85897,
0,
0
],
[
0,
7.65164,
-7.65164
]
] |
[
[
0,
2.25839,
1.7848
],
[
0,
2.31375,
-2.31375
],
[
0,
5.10109,
-5.10109
],
[
1.42949,
2.28607,
-0.26447
],
[
1.42949,
4.70215,
-2.68055
],
[
1.42949,
7.52163,
-5.50003
]
] |
[
true,
true,
true
] |
Al3NiTi2
|
Al3NiTi2
|
A3B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.5,
0.16666666666666666,
0.3333333333333333
] |
[
13,
13,
13,
28,
22,
22
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_727"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4051292964033273227317446
|
4051292964033273227317446157536545660586572849495296008751414846702553979879939343852827551522723265135556312596368661851950301531165648933363159291305857
| 2025-04-16T18:40:27
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -17.126575
|
[
[
0.000005,
-0.000017,
0.000001
],
[
0.000014,
-0.000027,
0
],
[
-0.000019,
0.000043,
-0.000001
]
] |
[
[
0.03983212535465303,
2.4966036503533035e-7,
0
],
[
2.4966036503533035e-7,
0.039832187769744294,
0
],
[
0,
0,
-0.056812899912713544
]
] | true
| null | null | null | null | null | 0.000047
| 0.000032
| null |
CO_1336350040618635593849543
|
13363500406186355938495437481446650372216273995342303728027534616233817268911480522834976480484330825995100250074817396645304200498783204411721390079086823
|
7951945031933489847365074456505540260373842024495402564694116456732382727339376471284780302601546585765149825873337319067013427154900514487326341932284973
|
[
[
1.82132,
-3.15462,
0
],
[
1.82132,
3.15462,
0
],
[
0,
0,
3.94826
]
] |
[
[
0,
0,
0
],
[
1.82132,
1.05154,
1.97413
],
[
1.82132,
-1.05154,
1.97413
]
] |
[
true,
true,
true
] |
NiTi2
|
NiTi2
|
A2B
|
[
"Ni",
"Ti"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
28,
22,
22
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_2148"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4077340579238322911731516
|
4077340579238322911731516107280784687802057933860554953453938501539990595568587278033335642228532710125509653658801182914168136317707717003751971803433169
| 2025-04-16T16:49:28
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -59.85974
|
[
[
-0.460792,
0.168574,
0.029702
],
[
24.696525,
-23.487093,
0.523584
],
[
-0.823222,
2.659781,
-0.323571
],
[
-0.15599,
2.223521,
0.322646
],
[
2.946728,
-1.300623,
-0.274827
],
[
3.500752,
-1.853938,
0.265397
],
[
-1.653456,
-2.164884,
-1.450958
],
[
-1.588008,
-1.930871,
1.306976
],
[
-24.633855,
24.506325,
-0.587616
],
[
-0.342625,
1.423915,
0.146908
],
[
-0.986622,
-0.52444,
-0.050523
],
[
-0.499434,
0.279734,
0.092282
]
] |
[
[
0.23908406540642987,
-0.21889846315750208,
0.0013568416688757615
],
[
-0.21889846315750208,
0.27205596083555084,
-0.002983878267811009
],
[
0.0013568416688757615,
-0.002983878267811009,
0.033820054104237246
]
] | true
| null | null | null | null | null | 34.75244
| 7.555461
| null |
CO_5101236467280990647965214
|
510123646728099064796521430247621241430552358691918134732192905051784255439206776691437324548300853509871001931551744078731398004451482099217973798867132
|
10695402496881530006611372361203585641929516340266304941659650501383042707588966680925215688387492573254075521114422082990942866889764431662983726006052785
|
[
[
4.94818,
3.06666,
-0.002244
],
[
-0.352564,
3.74191,
3.85763
],
[
0.353153,
-3.73375,
3.84993
]
] |
[
[
2.09326,
0.63775,
1.92359
],
[
2.58842,
3.22574,
1.94538
],
[
0.35972,
-3.47194,
3.92435
],
[
-0.01838,
0.27221,
3.77483
],
[
1.5228,
-1.24069,
3.84236
],
[
1.14283,
2.51918,
3.8617
],
[
3.66435,
1.46837,
3.97017
],
[
3.29962,
5.20011,
3.74578
],
[
1.89969,
0.54429,
5.77123
],
[
3.54594,
2.81625,
5.76779
],
[
-0.02511,
1.87751,
1.93136
],
[
5.07051,
1.62271,
1.92147
]
] |
[
true,
true,
true
] |
Al2Ni6Ti4
|
AlNi3Ti2
|
A3B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.16666666666666666,
0.5,
0.3333333333333333
] |
[
13,
13,
28,
28,
28,
28,
28,
28,
22,
22,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_1646",
"train_1st_stage_1246",
"train_1st_stage_1446",
"train_1st_stage_1846"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4076329475354416061791112
|
4076329475354416061791112505986051443257265002541899691224767787047974969589966360572780871113038849293741615663490214483284030933116587369111687498048689
| 2025-04-16T15:44:43
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -27.854204
|
[
[
0.000909,
0,
-0.000001
],
[
0.024748,
-0.000003,
0
],
[
-0.001078,
0.000001,
0
],
[
-0.024578,
0.000003,
0.000001
]
] |
[
[
-0.009191121508593168,
-6.241509125883259e-8,
1.8724527377649775e-7
],
[
-6.241509125883259e-8,
-0.004433406347206137,
6.241509125883259e-8
],
[
1.8724527377649775e-7,
6.241509125883259e-8,
-0.0044332191019323605
]
] | true
| null | null | null | null | null | 0.024748
| 0.012828
| null |
CO_1229343684565179836343439
|
1229343684565179836343439367342352359181306614671521038420260748516631618453804032026731960321816320384046592790812279703277086592615238826228833208577935
|
1229343684565179836343439367342352359181306614671521038420260748516631618453804032026731960321816320384046592790812279703277086592615238826228833208577935
|
[
[
0,
0,
-3.284
],
[
0,
3.284,
0
],
[
6.08772,
0,
0
]
] |
[
[
0,
0,
0
],
[
1.53416,
1.642,
-1.642
],
[
3.04386,
0,
0
],
[
4.55356,
1.642,
-1.642
]
] |
[
true,
true,
true
] |
AlTi3
|
AlTi3
|
A3B
|
[
"Al",
"Ti"
] |
[
0.25,
0.75
] |
[
13,
22,
22,
22
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_547"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4080686827530401967028844
|
4080686827530401967028844529994722929412980148282473160116056190726730521351982249130087944930001208343140649681528820707746289689909841696464209961620393
| 2025-04-16T18:08:39
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -20.582536
|
[
[
0.000041,
0.00004,
-0.000001
],
[
0.001167,
-0.001142,
0.000001
],
[
-0.001142,
0.001165,
0.000001
],
[
-0.000067,
-0.000063,
-0.000001
]
] |
[
[
0.012130372986154112,
0.000011921282430437022,
-0.000276249193911593
],
[
0.000011921282430437022,
0.01213043540124537,
-0.00027618677882033417
],
[
-0.000276249193911593,
-0.00027618677882033417,
-0.010519938801493715
]
] | true
| null | null | null | null | null | 0.001633
| 0.000853
| null |
CO_4098515560424675957594868
|
4098515560424675957594868513176565517884210338559537937501676908342072627700955261900150008663747945427087348186896482724147165798958089212939017241012463
|
5776054536095129798344047345868854036660983577237161417576622489592052629527016839417018681429988866111729462485050304943232816613511034131099229991051776
|
[
[
-1.93649,
2.00018,
4.17604
],
[
2.00018,
-1.93649,
4.17604
],
[
1.93637,
1.93637,
-4.20606
]
] |
[
[
0.03185,
0.03185,
4.17604
],
[
1.9842,
0.01587,
2.07301
],
[
0.01587,
1.9842,
2.07301
],
[
0.00001,
0.00001,
0
]
] |
[
true,
true,
true
] |
Al3Ti
|
Al3Ti
|
A3B
|
[
"Al",
"Ti"
] |
[
0.75,
0.25
] |
[
13,
13,
13,
22
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_290"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4101498688346256752594624
|
410149868834625675259462431559880848107506109516984744910350321749088215171330973712059989586990620374440447511512490478578887162238668409399390306336931
| 2025-04-16T21:52:07
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -52.71058
|
[
[
-0.020207,
0.020215,
-0.044129
],
[
0.057108,
-0.057112,
0.003862
],
[
0.060268,
-0.060282,
-0.058669
],
[
-0.020716,
0.020709,
0.075276
],
[
-0.06245,
0.062437,
0.053864
],
[
0.066323,
-0.066296,
0.144602
],
[
-0.064358,
0.064345,
-0.13992
],
[
-0.015967,
0.015983,
-0.034887
]
] |
[
[
-0.01752122683327074,
0.00011434444718618129,
0.0007518521893038972
],
[
0.00011434444718618129,
-0.01752116441817948,
-0.0007517897742126384
],
[
0.0007518521893038972,
-0.0007517897742126384,
-0.016684302874581055
]
] | true
| null | null | null | null | null | 0.172347
| 0.100244
| null |
CO_4056507911720383623322777
|
4056507911720383623322777161739115220623127646382067589323370893795661921452728658394424046881656713650146854780733833206752169592608256154963735598333593
|
9241317766801957663244340224748125684715197390564327998295869689904406735549113329511150014466385093438883218834727318663317594753708639669426992403514309
|
[
[
-2.95569,
-2.95569,
0
],
[
-1.61719,
1.61719,
-3.52631
],
[
3.48491,
-3.48491,
-3.19642
]
] |
[
[
3.08046,
-3.08046,
-3.40362
],
[
-1.06212,
-1.89357,
-1.09539
],
[
-0.34141,
0.34141,
-2.73375
],
[
0.69469,
-3.65038,
-2.70678
],
[
1.42353,
-1.42353,
-4.35258
],
[
-0.97734,
-1.97835,
-3.63161
],
[
1.33602,
-1.33602,
-1.80973
],
[
0.76532,
-3.72101,
-5.22936
]
] |
[
true,
true,
true
] |
AlNi4Ti3
|
AlNi4Ti3
|
A4B3C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.125,
0.5,
0.375
] |
[
13,
28,
28,
28,
28,
22,
22,
22
] | 8
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_539"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4114829637105524171738387
|
4114829637105524171738387472731214846890744732803512059201386874550118095669222871335915979921409209571258441456694592316211452274619974559872124649966291
| 2025-04-16T15:44:43
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -43.650665
|
[
[
-0.036463,
0.007221,
-0.129864
],
[
-0.033961,
0.001328,
0.047281
],
[
-0.076929,
0.005767,
-0.156164
],
[
0.057889,
-0.000761,
0.025807
],
[
-0.112826,
0.000879,
-0.038857
],
[
0.112933,
-0.000776,
0.038884
],
[
-0.057769,
0.000856,
-0.025794
],
[
0.077148,
-0.005689,
0.156234
],
[
0.034084,
-0.001229,
-0.047294
],
[
0.036488,
-0.007124,
0.130072
],
[
-0.000595,
-0.000472,
-0.000304
]
] |
[
[
0.0026583211518049384,
0.00021614346102933723,
-0.00004593750716650078
],
[
0.00021614346102933723,
0.013433163185999724,
0.001342049292247418
],
[
-0.00004593750716650078,
0.001342049292247418,
-0.017853524779132768
]
] | true
| null | null | null | null | null | 0.174337
| 0.100151
| null |
CO_5250560781659692768445142
|
525056078165969276844514267270130587677448544593885265157676870348827937257267771693494434622376952343719583185013702813883292750317035971220033030478616
|
97442856382093253794233382234835867475517734125038291205938008306529005763526917105735807052441758559269665084317226978319103145303812810149603480167884
|
[
[
0.052406,
2.84737,
0.104886
],
[
6.35847,
0.000448,
-3.18876
],
[
-1.60367,
1.77898,
-8.77914
]
] |
[
[
4.78423,
1.76775,
-11.6653
],
[
1.25763,
1.46963,
-1.80896
],
[
3.45706,
2.89412,
-2.8646
],
[
4.7958,
1.5183,
-4.89841
],
[
-0.25916,
2.99451,
-3.73435
],
[
1.89445,
1.56744,
-4.7836
],
[
3.19796,
3.0441,
-6.8083
],
[
4.5367,
1.66829,
-8.84211
],
[
0.37766,
3.09233,
-6.70899
],
[
1.55345,
1.72626,
-8.92546
],
[
3.19504,
3.17069,
-10.2429
]
] |
[
true,
true,
true
] |
Al10Ni
|
Al10Ni
|
A10B
|
[
"Al",
"Ni"
] |
[
0.9090909090909091,
0.09090909090909091
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
28
] | 11
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_643"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4112545155158942991759952
|
4112545155158942991759952813752539948321679416669365237219879151054577587826186540093484358544351134079175529328640723470570006892366258128107791413399947
| 2025-04-16T21:57:13
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -58.553894
|
[
[
-0.014039,
-0.271675,
0.286017
],
[
0.014152,
0.27223,
-0.286087
],
[
0.000045,
-0.003103,
0.005459
],
[
-0.000046,
0.003012,
-0.004684
],
[
-0.000393,
-0.000344,
0.000006
],
[
0.006587,
0.284112,
-0.285451
],
[
-0.010372,
-0.2117,
0.216228
],
[
0.01195,
0.204037,
-0.208503
],
[
-0.012223,
-0.204509,
0.208815
],
[
0.01051,
0.211811,
-0.21664
],
[
-0.006171,
-0.283872,
0.284839
]
] |
[
[
0.006831643813735519,
-0.0011163563222554795,
0.0007521018496689326
],
[
-0.0011163563222554795,
-0.002951047929808863,
0.004890659305768344
],
[
0.0007521018496689326,
0.004890659305768344,
-0.0005944413291491215
]
] | true
| null | null | null | null | null | 0.402797
| 0.254337
| null |
CO_1231953635880277227938385
|
12319536358802772279383854760516998087763145176593403501915085697102325478323293302028531635461362526763931965606798126876826878883683046026630309729124156
|
7564142285688938942999066020707146918731551577636115426929247131871441157980539566009386655369985053116660400456836832022346084211342199207471673713673116
|
[
[
0.002671,
1.99068,
2.00062
],
[
2.79944,
-0.086327,
0.083603
],
[
2.12077,
12.5363,
-10.4447
]
] |
[
[
0.02473,
2.00859,
1.98026
],
[
2.95635,
3.99124,
0.01744
],
[
1.75066,
6.20191,
-4.16383
],
[
3.34853,
10.3435,
-6.2838
],
[
1.48921,
2.00458,
-0.00146
],
[
1.61771,
4.02747,
-2.00602
],
[
3.08883,
6.13254,
-2.1088
],
[
3.21441,
8.17365,
-4.13218
],
[
1.88478,
8.3718,
-6.31545
],
[
2.01035,
10.4129,
-8.33883
],
[
3.48147,
12.518,
-8.44161
]
] |
[
true,
true,
true
] |
Al4Ni7
|
Al4Ni7
|
A7B4
|
[
"Al",
"Ni"
] |
[
0.36363636363636365,
0.6363636363636364
] |
[
13,
13,
13,
13,
28,
28,
28,
28,
28,
28,
28
] | 11
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_961"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4106716628122148775680880
|
4106716628122148775680880342141919036413235055015537037756059060944801845539505337794581218819589653437717533382681409190568007390141030525842858596763281
| 2025-04-16T16:32:13
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -52.23531
|
[
[
0.000838,
0.01655,
0.009224
],
[
0.011284,
0.01439,
-0.005494
],
[
-0.0112,
-0.014601,
0.005181
],
[
-0.000765,
-0.016343,
-0.009293
],
[
-0.01143,
0.002269,
0.016274
],
[
0.010764,
-0.002289,
-0.015479
],
[
0.000345,
-0.000085,
-0.000706
],
[
0.000164,
0.000109,
0.000291
]
] |
[
[
-0.008583011274458362,
0.004996952206182136,
-0.008029077339536223
],
[
0.004996952206182136,
-0.00005486286521651383,
0.003719440118296351
],
[
-0.008029077339536223,
0.003719440118296351,
-0.0037372284193051184
]
] | true
| null | null | null | null | null | 0.020016
| 0.014518
| null |
CO_9277239283736564796568108
|
9277239283736564796568108560503526578538770441992228239440653447657736956949538900256804144422516300373618072615777539775003653091835566111264709239985535
|
10552564797130996565708121664106296353239835430759588667737564200642481399886400895165265808532338171184472903423679603004678125867096366728721677165611152
|
[
[
-4.75788,
4.31586,
1.53197
],
[
-1.76181,
-4.72297,
-0.563373
],
[
-1.57242,
2.84586,
3.89314
]
] |
[
[
-0.49051,
-0.04998,
0.34393
],
[
-4.4524,
3.6882,
4.2293
],
[
-1.39405,
-2.47225,
0.05501
],
[
-5.35593,
1.26593,
3.94038
],
[
-4.58996,
-0.12039,
2.04393
],
[
-1.25649,
1.33634,
2.24038
],
[
-3.68802,
2.23695,
2.29461
],
[
-2.15843,
-1.021,
1.9897
]
] |
[
true,
true,
true
] |
Ni6Ti2
|
Ni3Ti
|
A3B
|
[
"Ni",
"Ti"
] |
[
0.75,
0.25
] |
[
28,
28,
28,
28,
28,
28,
22,
22
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_873"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4086049241656094764851231
|
4086049241656094764851231502163124914440666873867843865261907802761590269948690570812433783777114638996074659087772948469934930907211286464155101025173921
| 2025-04-16T20:35:24
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -58.706605
|
[
[
-0.000493,
0.197834,
-0.000004
],
[
0.000096,
-0.197618,
0.000002
],
[
0.749673,
-0.353889,
0.000014
],
[
-0.000733,
0.770915,
0.000003
],
[
0.748891,
0.353407,
-0.000005
],
[
-0.748936,
-0.352646,
0.000003
],
[
-0.000056,
-0.771391,
-0.000001
],
[
-0.748442,
0.353387,
-0.000011
]
] |
[
[
0.005303285474080486,
-3.120754562941629e-7,
-1.2483018251766518e-7
],
[
-3.120754562941629e-7,
0.04200623022847195,
0
],
[
-1.2483018251766518e-7,
0,
0.025142359136339235
]
] | true
| null | null | null | null | null | 0.829004
| 0.656292
| null |
CO_8428762809076034526957691
|
8428762809076034526957691265941410721285990646850608175888203350121022830257441330210507847880238295903339648200464445996333608492561398593646487115387814
|
10904211214027196317454133855235804836233170786111901984296644568737014405861755088702059101256854741766720510439450186982283808838154688341701387716487609
|
[
[
3.39341,
4.25968,
0
],
[
-3.39341,
4.25968,
0
],
[
0,
0,
4.123
]
] |
[
[
0,
2.70898,
1.03075
],
[
0,
5.81039,
3.09225
],
[
-1.47828,
3.28175,
3.09225
],
[
0,
0.84266,
3.09225
],
[
-1.47828,
5.23761,
1.03075
],
[
1.47828,
3.28175,
3.09225
],
[
0,
7.67671,
1.03075
],
[
1.47828,
5.23761,
1.03075
]
] |
[
true,
true,
true
] |
Ni2Ti6
|
NiTi3
|
A3B
|
[
"Ni",
"Ti"
] |
[
0.25,
0.75
] |
[
28,
28,
22,
22,
22,
22,
22,
22
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_942"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4084636216657255478518517
|
4084636216657255478518517230659987168986147756547690258432258223258099096091119442414365769782738222058589924514019002061142859056844801216781306845633990
| 2025-04-16T21:28:46
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -72.122269
|
[
[
-0.156665,
0.114565,
-0.001121
],
[
0.022149,
-0.193409,
0.001076
],
[
-0.184293,
0.091187,
0.000044
],
[
0.304541,
0.093675,
-0.000176
],
[
0.233272,
0.218271,
0.000089
],
[
-0.012217,
-0.205181,
-0.000163
],
[
-0.002821,
-0.027603,
0.030004
],
[
-0.002906,
-0.02756,
-0.029918
],
[
-0.025488,
0.011327,
-0.030591
],
[
-0.025501,
0.011187,
0.030735
],
[
-0.074943,
-0.043215,
-0.000881
],
[
-0.075127,
-0.043243,
0.000902
]
] |
[
[
-0.005675778738713199,
-0.002763615410758589,
-0.0000018100376465061448
],
[
-0.002763615410758589,
-0.0025070893856847867,
0.0000035576602017534568
],
[
-0.0000018100376465061448,
0.0000035576602017534568,
-0.004600616376688549
]
] | true
| null | null | null | null | null | 0.319465
| 0.147978
| null |
CO_4558986468231467293172177
|
4558986468231467293172177648482826705619207993377889137013020365965641265827635874608047432701803782737055091776306699366064263093024857988826084817156684
|
7386045781808489409098406016791717716953496777648477887206391983722787771448758357123341913720787238923230203194163349564962046553291780486345695134861571
|
[
[
3.85319,
2.22384,
0
],
[
-0.001078,
4.45186,
0
],
[
0,
0,
8.37053
]
] |
[
[
0.22861,
4.28552,
0
],
[
2.53893,
4.73257,
4.18526
],
[
0.05157,
0.0706,
4.18526
],
[
1.28031,
2.09613,
0
],
[
1.17039,
2.28662,
4.18526
],
[
2.65499,
4.45983,
0
],
[
1.2631,
0.72931,
2.09005
],
[
1.2631,
0.72931,
6.28047
],
[
3.83146,
5.17927,
2.09521
],
[
3.83146,
5.17927,
6.27531
],
[
2.49993,
2.92696,
2.09263
],
[
2.49993,
2.92696,
6.2779
]
] |
[
true,
true,
true
] |
Al2Ni8Ti2
|
AlNi4Ti
|
A4BC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_423"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4094888710311303551415293
|
4094888710311303551415293290334513419302547253861191115005670977768785248813135537750370829606924991250171947070830474557734765238565048592081061853643550
| 2025-04-16T16:49:30
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -59.092855
|
[
[
0.252591,
-0.244891,
-0.197684
],
[
-0.253073,
0.243749,
0.198264
],
[
0.00027,
-0.000628,
-0.000249
],
[
-0.000141,
-0.000116,
0.00003
],
[
0.086745,
0.483334,
-0.147505
],
[
0.192868,
-0.625819,
-0.088922
],
[
-0.193602,
0.626221,
0.089371
],
[
-0.08588,
-0.482301,
0.146984
],
[
0.113343,
-0.179155,
-0.078952
],
[
-0.113121,
0.179607,
0.078663
]
] |
[
[
-0.040365711969824795,
-0.0026317947380199345,
-0.03042529729066934
],
[
-0.0026317947380199345,
-0.05918741964456457,
0.000262080968195838
],
[
-0.03042529729066934,
0.000262080968195838,
-0.04620252164398578
]
] | true
| null | null | null | null | null | 0.66153
| 0.36071
| null |
CO_1174284528076253661450662
|
1174284528076253661450662845562632095643924367759292845593327148983081821916963489176196726540153636367793553196030258318784111106661564642082655385674029
|
3245201928374920438693175994468175149448158448085457770756486215608172743464940100996237399571030833814746335112882678016557953989962870630468149767950758
|
[
[
2.56655,
0.401229,
2.80302
],
[
-1.02293,
-5.29238,
4.29944
],
[
2.50812,
-4.10531,
-1.70888
]
] |
[
[
5.00004,
-3.62628,
1.15134
],
[
1.39829,
-1.79685,
1.58212
],
[
1.40443,
-5.55837,
2.11494
],
[
0.15037,
-3.50571,
2.96938
],
[
1.38634,
-5.19516,
4.68475
],
[
0.15319,
-7.18155,
3.49296
],
[
2.65566,
-3.9352,
0.73692
],
[
3.98907,
-5.52036,
2.34815
],
[
2.6956,
-3.49267,
3.24224
],
[
2.6798,
-7.22285,
3.79065
]
] |
[
true,
true,
true
] |
Al3Ni5Ti2
|
Al3Ni5Ti2
|
A5B3C2
|
[
"Al",
"Ni",
"Ti"
] |
[
0.3,
0.5,
0.2
] |
[
13,
13,
13,
28,
28,
28,
28,
28,
22,
22
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_530"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4136488093667211685193938
|
4136488093667211685193938679865136723562097939198625541085427894051424485956750903298962073803508096582473732064311738880247466255292320323899045154102707
| 2025-04-16T21:30:02
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -21.167155
|
[
[
0.000004,
-0.00001,
0.000204
],
[
0,
0.000006,
-0.00017
],
[
0,
-0.000004,
0.00002
],
[
-0.000004,
0.000007,
-0.000054
]
] |
[
[
0.010336376018101487,
0,
-2.4966036503533035e-7
],
[
0,
0.010336937753922817,
0
],
[
-2.4966036503533035e-7,
0,
0.02403255639866593
]
] | true
| null | null | null | null | null | 0.000204
| 0.000112
| null |
CO_6553267604573247940021976
|
6553267604573247940021976002740248672461061340681351783861891755452875318259630160676584485530869172436548306467432525424266940260410352910710496884855896
|
1037544076920350564685363283573566238471935312136340675253167478858771544502476366170900775290833585174534537876713844033761818738569526343983570350059174
|
[
[
1.98629,
-3.44036,
0
],
[
1.98629,
3.44036,
0
],
[
0,
0,
5.52311
]
] |
[
[
1.98629,
1.14679,
1.38078
],
[
1.98629,
-1.14679,
4.14233
],
[
0,
0,
0
],
[
0,
0,
2.76156
]
] |
[
true,
true,
true
] |
Al2Ti2
|
AlTi
|
AB
|
[
"Al",
"Ti"
] |
[
0.5,
0.5
] |
[
13,
13,
22,
22
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_2385"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4128622760780423637760249
|
4128622760780423637760249873006960494015141136390042437617058771509117134763233667100650542548757206205838981330627319418627408297677376176745534951606131
| 2025-04-16T16:54:34
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -48.405301
|
[
[
0.203605,
-0.590135,
-0.176811
],
[
0.44181,
0.88179,
2.144281
],
[
-0.341132,
2.756696,
2.372638
],
[
-27.049229,
-21.748129,
2.548598
],
[
0.086468,
-0.231566,
-0.643245
],
[
-0.05312,
-0.097695,
-0.029921
],
[
1.565914,
-1.267362,
-2.756109
],
[
0.861212,
-0.530728,
1.393017
],
[
-0.31476,
0.095169,
-0.71691
],
[
-1.039648,
-1.448704,
-0.036879
],
[
25.926328,
22.305578,
-1.265672
],
[
-0.287448,
-0.124914,
-2.832988
]
] |
[
[
0.3299204302057932,
0.14348530431383513,
-0.01977216468442928
],
[
0.14348530431383513,
0.3493982453198458,
0.057858852012029054
],
[
-0.01977216468442928,
0.057858852012029054,
0.24945302210216846
]
] | true
| null | null | null | null | null | 34.801397
| 7.254189
| null |
CO_8458112674989287330640086
|
8458112674989287330640086760286210116240491073723290320103129505080886115391482727082257819001175366844584748556544830713844032651348490762484269451030832
|
4452121629742076994584092898223040477614616251678344102227594938123265490470583477028843311977131678806200517978503952212133313221005714065984848052812219
|
[
[
3.3209,
-0.51985,
-0.076038
],
[
-0.984409,
5.29715,
3.40919
],
[
1.12674,
-6.02228,
3.58591
]
] |
[
[
1.16382,
-5.7721,
3.53262
],
[
1.77825,
-0.04688,
1.71817
],
[
1.73981,
-0.84719,
4.90118
],
[
0.83061,
2.37771,
1.70177
],
[
3.20957,
-2.17646,
1.75773
],
[
0.12381,
0.01457,
3.4214
],
[
3.03258,
-4.35241,
3.64536
],
[
2.01564,
1.53825,
3.38752
],
[
1.53252,
-2.22417,
3.3561
],
[
0.5466,
3.70548,
3.57443
],
[
2.93699,
-2.71164,
5.2313
],
[
0.39609,
1.42403,
5.35803
]
] |
[
true,
true,
true
] |
Al5Ni6Ti
|
Al5Ni6Ti
|
A6B5C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.4166666666666667,
0.5,
0.08333333333333333
] |
[
13,
13,
13,
13,
13,
28,
28,
28,
28,
28,
28,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_1980",
"train_1st_stage_1780",
"train_1st_stage_1580",
"train_1st_stage_1380"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4128503508463057978244216
|
4128503508463057978244216989177992518482997508967741134661661422886595148427917881631853771697898304995085333610288347006603023196980663622258922131070752
| 2025-04-16T16:04:40
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -48.147353
|
[
[
0.000599,
-0.000223,
-0.00001
],
[
-0.004526,
-0.00263,
0.000029
],
[
-0.001155,
0.005334,
0.000026
],
[
0.001069,
-0.005407,
0.000003
],
[
0.004133,
0.002916,
-0.000009
],
[
-0.000215,
-0.000355,
-0.000043
],
[
0.000506,
0.000076,
-0.000041
],
[
-0.000411,
0.000288,
0.000045
]
] |
[
[
0.0004227998281873319,
-0.000018537282103873277,
-1.8724527377649775e-7
],
[
-0.000018537282103873277,
0.00039870760296142253,
1.2483018251766518e-7
],
[
-1.8724527377649775e-7,
1.2483018251766518e-7,
-0.0001293240690883011
]
] | true
| null | null | null | null | null | 0.005512
| 0.002917
| null |
CO_2268749142882371514447476
|
2268749142882371514447476717015898917914078269415931988113755359983418826846679095976453308322647094590756351601333112879502225733247589097295008764381806
|
1158234246815598389632248945068567807149083819213538082808267778649403360642509475666170778503986052614773272135501853840999351055598227933279755593464481
|
[
[
0.000006,
0.000005,
3.577255
],
[
2.511681,
-6.713859,
-0.000001
],
[
2.10102,
4.613181,
-0.000007
]
] |
[
[
1.39285,
0.52788,
1.79866
],
[
4.33293,
-2.19872,
0.01002
],
[
3.2788,
-4.5133,
0.01002
],
[
2.01842,
-1.14449,
0.01002
],
[
3.06532,
1.154,
0.01001
],
[
2.44336,
2.83457,
1.79865
],
[
3.69911,
-0.52238,
1.79865
],
[
2.64861,
-2.8289,
1.79868
]
] |
[
true,
true,
true
] |
AlNi6Ti
|
AlNi6Ti
|
A6BC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.125,
0.75,
0.125
] |
[
13,
28,
28,
28,
28,
28,
28,
22
] | 8
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_314"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4131319051777092035789515
|
4131319051777092035789515302049921302512367611292679476102132641584454963147087002949240150063806907737768372320900027149144705271725397738108460291152283
| 2025-04-16T18:22:38
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -37.690261
|
[
[
0,
0.314225,
0.000002
],
[
0,
-0.31404,
-0.000001
],
[
-0.000001,
0.12254,
0.000001
],
[
0,
-0.12311,
0
],
[
-0.000004,
-0.780275,
0
],
[
0.000005,
0.780661,
-0.000001
]
] |
[
[
-0.004642621733105744,
0,
0
],
[
0,
-0.03313879338314709,
0
],
[
0,
0,
-0.004394084839713073
]
] | true
| null | null | null | null | null | 0.780661
| 0.405809
| null |
CO_7979681601124452252153440
|
7979681601124452252153440893968131368555496403147432371417243818648773079344618831135064543411771057368963822146507112424666680708334330872294514397099919
|
694298070923698352816905618094020487253106688723368045110776592169793531732689749455815373215209995465735693398968880854327170935458916426544932968274204
|
[
[
-1.31953,
6.85647,
0
],
[
-1.31953,
-6.85647,
0
],
[
0,
0,
4.30956
]
] |
[
[
0,
0,
0
],
[
-1.31953,
-3.80915,
2.15478
],
[
-1.31953,
0.76183,
2.15478
],
[
-1.31953,
2.28549,
0
],
[
-1.31953,
-2.28549,
0
],
[
-1.31953,
5.33281,
2.15478
]
] |
[
true,
true,
true
] |
Ni4Ti2
|
Ni2Ti
|
A2B
|
[
"Ni",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
28,
28,
28,
28,
22,
22
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_2202"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4138390493273520104128315
|
4138390493273520104128315292965329841632510941451859936473679736722677735625285841266236010576117961693128046106202676582504426996787154802016061752868001
| 2025-04-16T16:51:35
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -37.783189
|
[
[
0.000097,
0.000102,
0.000292
],
[
0.000097,
-0.000024,
0.000188
],
[
-0.000143,
-0.000031,
0.666351
],
[
-0.000142,
-0.000033,
-0.665925
],
[
0.000003,
0.000004,
0.361069
],
[
0.000003,
0,
-0.361052
],
[
0.000044,
0.000004,
3.639868
],
[
0.000041,
-0.000023,
-3.64079
]
] |
[
[
0.1276776838110756,
0,
-6.241509125883259e-8
],
[
0,
0.03336592190023798,
0
],
[
-6.241509125883259e-8,
0,
0.024941132882120756
]
] | true
| null | null | null | null | null | 3.64079
| 1.166949
| null |
CO_7548800138105758284327395
|
7548800138105758284327395095612230306042722170658068593252416181961902560431525301503849917091755502811335419744900498235246777663458125165453644440567802
|
9097822085753025686884526266616133832280671328608422959544770167059262441451857248122013541322013537867236455058442207465072060876562986720164836162875851
|
[
[
3.81051,
0,
0
],
[
0,
4.84638,
0
],
[
0,
0,
6.61281
]
] |
[
[
1.90525,
0,
0
],
[
1.90525,
2.42319,
0
],
[
0,
1.2116,
0.73667
],
[
0,
3.63479,
5.87615
],
[
0,
1.2116,
4.74535
],
[
0,
3.63479,
1.86746
],
[
1.90525,
1.2116,
2.27481
],
[
1.90525,
3.63479,
4.338
]
] |
[
true,
true,
true
] |
Al4Ni2Ti2
|
Al2NiTi
|
A2BC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.5,
0.25,
0.25
] |
[
13,
13,
13,
13,
28,
28,
22,
22
] | 8
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_2263"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4138595819191496105496910
|
4138595819191496105496910958837681882642608869150458250110957058541199562417532473668145513490942703034175550856024748840894850928971650805797358093378422
| 2025-04-16T16:57:08
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -43.751241
|
[
[
-0.013516,
-0.000083,
0.008753
],
[
-0.009504,
0.002861,
0.003589
],
[
0.001708,
0.004481,
0.007481
],
[
-0.001124,
-0.006938,
0.011455
],
[
-0.001667,
-0.004326,
-0.007586
],
[
0.009355,
-0.002943,
-0.003465
],
[
0.013498,
-0.000077,
-0.008627
],
[
0.001,
0.007047,
-0.011602
],
[
-0.000087,
0.006481,
-0.013274
],
[
0.000337,
-0.006502,
0.013276
]
] |
[
[
0.0009849101400643781,
0.000030208904169274966,
0.00025665085525631957
],
[
0.000030208904169274966,
0.0012855012195669157,
-0.000037261809481523046
],
[
0.00025665085525631957,
-0.000037261809481523046,
0.001229577297799002
]
] | true
| null | null | null | null | null | 0.016103
| 0.012746
| null |
CO_1415910283547323476051560
|
1415910283547323476051560983449096437089443536784314365575080106338265637831885599793714720184170381556392033463788137229039647939923282780680236620894893
|
631902116105547025776665917235214097879728905689439046341096606181656208690705304781516481151063367483732564271332395744984159975749943577087353284124318
|
[
[
-5.297857,
3.049816,
1.033747
],
[
-2.734646,
-4.504704,
4.235501
],
[
-1.438723,
2.502951,
3.936729
]
] |
[
[
-8.09405,
-1.08465,
5.72696
],
[
-4.59599,
2.99562,
4.18741
],
[
-3.69981,
0.25271,
4.67434
],
[
-6.95834,
1.20697,
4.62199
],
[
-5.49442,
-0.84218,
6.31524
],
[
-1.86355,
0.91961,
2.56663
],
[
-4.95927,
1.04207,
2.35957
],
[
-7.53369,
1.25337,
7.40133
],
[
-4.15701,
-2.21821,
4.69013
],
[
-5.03719,
1.62874,
6.29947
]
] |
[
true,
true,
true
] |
Al8Ni2
|
Al4Ni
|
A4B
|
[
"Al",
"Ni"
] |
[
0.8,
0.2
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
28,
28
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_70",
"train_1st_stage_88"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4124326789994818850767345
|
4124326789994818850767345443935022594785231392323185175448646478540613830151680197860332883998772579685037175931640134369926811316180202183872590608620188
| 2025-04-16T21:44:51
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -70.277231
|
[
[
-0.015433,
0.004918,
0.007505
],
[
0.009053,
-0.003266,
-0.003035
],
[
-0.012148,
-0.026061,
-0.003665
],
[
0.012719,
0.026133,
0.002836
],
[
-0.010327,
-0.003853,
0.006068
],
[
0.005008,
-0.000686,
-0.002429
],
[
0.00025,
-0.01032,
-0.01158
],
[
0.004166,
-0.002221,
-0.002576
],
[
0.013012,
0.005085,
0.00469
],
[
-0.006301,
0.01027,
0.002186
]
] |
[
[
-0.0006240260824058082,
-0.00006728346837702152,
0.000151731086850222
],
[
-0.00006728346837702152,
-0.0011371405476446707,
0.0003266805876487297
],
[
0.000151731086850222,
0.0003266805876487297,
-0.0006389432892166692
]
] | true
| null | null | null | null | null | 0.029202
| 0.015219
| null |
CO_8233590555273267312385568
|
8233590555273267312385568542056676917433651808215889682382056492284464313468515341299867566288598264757053194014191387874687228773557973713013736853143596
|
12942119972848435616210732743024462720013899679388659543736470753822519432160011210798958783824867699552252203277909321171942139483799927563116452127348129
|
[
[
2.30497,
3.861681,
1.668647
],
[
4.28339,
-1.801946,
-1.747272
],
[
-1.87672,
5.861478,
-3.5917
]
] |
[
[
3.23895,
3.73045,
1.05703
],
[
2.07375,
1.80488,
0.22796
],
[
2.37527,
1.10824,
-2.15823
],
[
2.22984,
7.38122,
-1.92971
],
[
4.67989,
2.20922,
-0.95555
],
[
0.12111,
2.3227,
-1.48359
],
[
2.43285,
3.91516,
-1.60919
],
[
4.24104,
6.26874,
-2.50525
],
[
0.16686,
5.41779,
-1.66081
],
[
1.93661,
5.43391,
-3.95306
]
] |
[
true,
true,
true
] |
AlNi3Ti6
|
AlNi3Ti6
|
A6B3C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.1,
0.3,
0.6
] |
[
13,
28,
28,
28,
22,
22,
22,
22,
22,
22
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_183"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4122028184816631196811298
|
4122028184816631196811298147274229788137960600118185915055349336469309659416889242335300659196629630076809446151425160015778537854814107384493785319982477
| 2025-04-16T17:47:31
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -49.375194
|
[
[
0.000474,
-0.002694,
0
],
[
0.000393,
0.002388,
0
],
[
-0.001105,
-0.000004,
0
],
[
-0.000481,
0.002988,
0
],
[
0.001146,
-0.00097,
0
],
[
-0.000357,
-0.002766,
0
],
[
0.000076,
0.00239,
0
],
[
0.00064,
-0.00374,
0
],
[
-0.000723,
0.004236,
0
],
[
-0.000063,
-0.001828,
0
]
] |
[
[
0.0004687373353538327,
0.00005904467633085562,
0
],
[
0.00005904467633085562,
0.0003968351502236575,
0
],
[
0,
0,
0.00029665892875323127
]
] | true
| null | null | null | null | null | 0.004297
| 0.002589
| null |
CO_3664223958822296563557721
|
3664223958822296563557721329683567890339064592632573850853725906389559636287069961095271838831586086988007583953940815896663863237429777999567670375065738
|
4773007940595692124083778078140657739827787627706162540835603344589880832121882079493578686175282600089376512556189764709507455039821011046431538134481582
|
[
[
2.765924,
0.017204,
0
],
[
1.311185,
11.86245,
0
],
[
0,
0,
4.106801
]
] |
[
[
2.75892,
1.12195,
0
],
[
2.73368,
5.3344,
0
],
[
2.70849,
9.5025,
0
],
[
2.6964,
11.55657,
2.0534
],
[
2.74679,
3.17611,
2.0534
],
[
2.72157,
7.34409,
2.0534
],
[
1.36361,
3.19144,
0
],
[
1.33794,
7.44581,
0
],
[
1.35139,
5.21536,
2.0534
],
[
1.32577,
9.46983,
2.0534
]
] |
[
true,
true,
true
] |
Al6Ni4
|
Al3Ni2
|
A3B2
|
[
"Al",
"Ni"
] |
[
0.6,
0.4
] |
[
13,
13,
13,
13,
13,
13,
28,
28,
28,
28
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_38",
"train_1st_stage_235"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4122732720111159420586561
|
4122732720111159420586561140510674485777674192471285491220103288958090590708125661116851498546736025511301255119812234880222188035762240475243658546190525
| 2025-04-16T21:14:40
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -64.961608
|
[
[
-0.003586,
-0.020414,
-0.003904
],
[
0.073151,
0.032627,
-0.003709
],
[
-0.128196,
0.050847,
-0.05702
],
[
0.2329,
-0.323773,
-2.098542
],
[
-2.114306,
-0.209835,
0.316508
],
[
0.29017,
2.106666,
0.219744
],
[
2.063535,
0.130792,
-0.245153
],
[
-0.20021,
0.272591,
2.031041
],
[
-0.213456,
-2.039499,
-0.158964
]
] |
[
[
0.06145795583437838,
0.007622443019984928,
-0.006666181406808355
],
[
0.007622443019984928,
0.06237252416659406,
0.006219102108121337
],
[
-0.006666181406808355,
0.006219102108121337,
0.06185341785259434
]
] | true
| null | null | null | null | null | 2.148138
| 1.430066
| null |
CO_1168741391215715088421845
|
11687413912157150884218454935478658556509680477172141800204820290379427532155920504640325639532164653263401967047240483310552141055438548919055612734785755
|
2698373914024108454840751742930811910524249254137369715127172044954538823748070556459875799616141993833389511881852771322047091271634257643081032066532561
|
[
[
1.92348,
3.87102,
1.93068
],
[
3.88853,
-3.88988,
3.89221
],
[
1.92245,
-1.93267,
-3.87822
]
] |
[
[
0.04948,
-0.00252,
0.01113
],
[
1.93915,
1.92949,
-0.00522
],
[
1.97521,
-0.00359,
-1.9344
],
[
3.914,
-1.92332,
-1.83308
],
[
2.08024,
-1.93524,
-0.01912
],
[
3.90003,
-0.10119,
-0.00747
],
[
5.77022,
-1.94184,
0.01775
],
[
3.93456,
-1.95856,
1.83916
],
[
3.94366,
-3.78372,
0.00872
]
] |
[
true,
true,
true
] |
Ni2Ti7
|
Ni2Ti7
|
A7B2
|
[
"Ni",
"Ti"
] |
[
0.2222222222222222,
0.7777777777777778
] |
[
28,
28,
22,
22,
22,
22,
22,
22,
22
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_2350"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4129175550112657920578207
|
4129175550112657920578207194976799500350960713006561915705642140822938587975373780661213721528158898857820316204938021521487709159227888422306659174526212
| 2025-04-16T16:04:42
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -40.764088
|
[
[
0.420618,
-0.306507,
-0.33551
],
[
-0.420845,
0.306471,
0.335527
],
[
-0.287303,
-0.038425,
-0.017415
],
[
0.287669,
0.038136,
0.017112
],
[
0.316966,
-0.12101,
-0.142609
],
[
-0.317263,
0.12127,
0.142803
],
[
0.000158,
0.000066,
0.000092
]
] |
[
[
-0.02794585779041222,
-0.001709674179761942,
-0.0022624222279501636
],
[
-0.001709674179761942,
-0.027884378925522268,
0.00852334244721492
],
[
-0.0022624222279501636,
0.00852334244721492,
-0.02786883756779882
]
] | true
| null | null | null | null | null | 0.619365
| 0.365191
| null |
CO_4232063763696519028543165
|
4232063763696519028543165315871748465773503722853522121226499584720605496721607348148571230706430177034584147669006764341632051203947617832700915953891967
|
6301740921542524977157018334203576272487715012538101383957159889595898442397672873940720362073573226707454745786145910577943484523926927276695288892153005
|
[
[
-3.08024,
-2.78667,
0.136691
],
[
-0.201131,
2.65745,
-2.68385
],
[
1.5025,
-4.17957,
-4.25107
]
] |
[
[
1.40375,
-4.19111,
-4.25508
],
[
-1.62988,
-1.49238,
-4.02069
],
[
-1.64202,
-1.41023,
-1.2733
],
[
-0.08662,
-0.09369,
-2.7514
],
[
-0.06312,
-2.78486,
-2.75274
],
[
-0.16302,
-2.89863,
-5.52302
],
[
-1.65319,
-4.23508,
-4.06954
]
] |
[
true,
true,
true
] |
Al2Ni4Ti
|
Al2Ni4Ti
|
A4B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] |
[
13,
13,
28,
28,
28,
28,
22
] | 7
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_1177"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4125987663953595528164519
|
4125987663953595528164519778346990687623907960240732865222515647144287374478249852776292499655709233333560082611747737709831410736939078761069974377100095
| 2025-04-16T16:20:54
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -186.401329
|
[
[
-0.046417,
-0.046428,
-0.318087
],
[
0.046078,
0.046128,
-0.317989
],
[
0.046378,
-0.046198,
0.318091
],
[
-0.046146,
0.046352,
0.318139
],
[
-0.31811,
-0.046129,
-0.046563
],
[
-0.318288,
0.046434,
0.046205
],
[
0.318216,
0.046307,
-0.045887
],
[
0.317921,
-0.046095,
0.046329
],
[
-0.046155,
-0.318122,
-0.046601
],
[
0.046479,
-0.318223,
0.046279
],
[
-0.046063,
0.317901,
0.04627
],
[
0.046275,
0.318165,
-0.045922
],
[
0.098929,
0.098868,
0.354805
],
[
-0.099297,
-0.099227,
0.355612
],
[
-0.099203,
0.098927,
-0.354863
],
[
0.099012,
-0.099119,
-0.355203
],
[
0.35461,
0.099106,
0.098947
],
[
0.355401,
-0.09881,
-0.099292
],
[
-0.355536,
-0.098866,
0.099305
],
[
-0.35483,
0.098949,
-0.098918
],
[
0.099214,
0.354883,
0.098971
],
[
-0.098826,
0.355023,
-0.099281
],
[
0.098791,
-0.355196,
-0.098643
],
[
-0.098624,
-0.355293,
0.099006
],
[
0.055622,
0.055572,
0.055181
],
[
-0.055307,
-0.05528,
0.055501
],
[
-0.055628,
0.055456,
-0.055543
],
[
0.05572,
-0.055799,
-0.05582
],
[
-0.000216,
0.000717,
-0.00003
]
] |
[
[
-0.014350352952048267,
-0.0000024966036503533032,
0.000009487093871342552
],
[
-0.0000024966036503533032,
-0.014349416725679387,
0.000010735395696519203
],
[
0.000009487093871342552,
0.000010735395696519203,
-0.014346670461663998
]
] | true
| null | null | null | null | null | 0.382316
| 0.305627
| null |
CO_1269306375672484516548928
|
12693063756724845165489283383673969077653556784162136116931920078054053822684953840523250732889398390151214461156155263008694311836903046987067375209451521
|
8544242584464069071838493268505347381484822247727645036079724210638900660678741467445833397495964384120117099454132867245796850403484036177334960363383644
|
[
[
-4.92418,
4.92418,
-4.92418
],
[
4.92418,
4.92418,
4.92418
],
[
4.92418,
-4.92418,
-4.92418
]
] |
[
[
0.89742,
0.89742,
-7.05956
],
[
4.02676,
4.02676,
-2.13538
],
[
4.02676,
5.82159,
2.13538
],
[
5.82159,
4.02676,
2.13538
],
[
-2.13538,
5.82159,
-4.02676
],
[
-2.13538,
4.02676,
-5.82159
],
[
2.13538,
4.02676,
-4.02676
],
[
7.05956,
0.89742,
-0.89742
],
[
5.82159,
-2.13538,
-4.02676
],
[
4.02676,
-2.13538,
-5.82159
],
[
0.89742,
7.05956,
-0.89742
],
[
4.02676,
2.13538,
-4.02676
],
[
3.54711,
3.54711,
0.40157
],
[
1.37706,
1.37706,
-4.5226
],
[
6.30124,
3.54711,
-0.40157
],
[
3.54711,
6.30124,
-0.40157
],
[
0.40157,
3.54711,
-6.30124
],
[
0.40157,
6.30124,
-3.54711
],
[
4.5226,
1.37706,
-1.37706
],
[
-0.40157,
3.54711,
-3.54711
],
[
3.54711,
0.40157,
-6.30124
],
[
6.30124,
0.40157,
-3.54711
],
[
3.54711,
-0.40157,
-3.54711
],
[
1.37706,
4.5226,
-1.37706
],
[
3.16137,
3.16137,
-6.68698
],
[
1.76281,
1.76281,
-1.76281
],
[
6.68698,
3.16137,
-3.16137
],
[
3.16137,
6.68698,
-3.16137
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Al12Ti17
|
Al12Ti17
|
A17B12
|
[
"Al",
"Ti"
] |
[
0.41379310344827586,
0.5862068965517241
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 29
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_583"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4137487771322493685197958
|
413748777132249368519795889224697748147792467027384877347266375828597476612879603111344176836372164145346552676627610276317756435109898700444723096356028
| 2025-04-16T15:43:53
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -54.675241
|
[
[
0.000009,
-0.413871,
-0.002086
],
[
-0.000077,
-0.700188,
0.015315
],
[
0.000048,
0.539188,
0.083577
],
[
0.000069,
-0.306352,
-0.10563
],
[
-0.000089,
-0.170177,
-0.075836
],
[
0.000076,
0.368958,
-0.001643
],
[
-0.000074,
0.194729,
-0.005009
],
[
0.000082,
-0.121067,
0.041733
],
[
-0.000082,
-0.713595,
0.082819
],
[
0.000039,
1.322376,
-0.03324
]
] |
[
[
0.1526875981237636,
3.744905475529955e-7,
1.8724527377649775e-7
],
[
3.744905475529955e-7,
0.15780482421080153,
-0.0005448837466896084
],
[
1.8724527377649775e-7,
-0.0005448837466896084,
0.16371235018335878
]
] | true
| null | null | null | null | null | 1.322794
| 0.490321
| null |
CO_3383482366901686530979797
|
3383482366901686530979797674815484065602393930192031181506786130293594693033570815176411609626491826082032556558051263775364779073605516738758944013870156
|
2000140324511243959543666680064705016933333563386459635760343930063326663212616230858219343881006094633912916677578307939309420233647596428591418206394327
|
[
[
3.65283,
-0.000009,
0.000016
],
[
0.000014,
-0.091758,
-3.14111
],
[
0.000029,
8.9792,
-1.82278
]
] |
[
[
0.03557,
-0.01006,
-3.14229
],
[
1.86199,
1.90932,
-3.197
],
[
0.03557,
5.16707,
-1.72125
],
[
0.03557,
3.52445,
-3.23801
],
[
1.862,
5.31398,
-3.28862
],
[
0.03558,
7.08976,
-3.34358
],
[
1.86198,
-0.04129,
-1.57014
],
[
0.03556,
1.78692,
-1.62332
],
[
1.86199,
3.61948,
-1.67395
],
[
1.86199,
7.05246,
-1.76903
]
] |
[
true,
true,
true
] |
Al3Ni6Ti
|
Al3Ni6Ti
|
A6B3C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.3,
0.6,
0.1
] |
[
13,
13,
13,
28,
28,
28,
28,
28,
28,
22
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_724"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4132297934459896738117255
|
4132297934459896738117255347034773782072167486955218529127436791116125492601509380783996173209534303832062443111023657094092693216550975420252231483075435
| 2025-04-16T21:13:40
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -59.652083
|
[
[
0.003707,
0.065893,
-0.005461
],
[
0.646682,
0.153668,
0.141668
],
[
-0.087325,
-1.179757,
0.987769
],
[
0.271021,
0.369985,
0.559549
],
[
-0.215836,
0.305967,
0.265889
],
[
-0.436666,
-0.264435,
-0.350982
],
[
0.261737,
0.985443,
-1.16701
],
[
-0.443319,
-0.436763,
-0.431421
]
] |
[
[
0.01944779345515713,
-0.008525090069770164,
-0.0008241912800728842
],
[
-0.008525090069770164,
0.024844514320852083,
0.0025904759476065875
],
[
-0.0008241912800728842,
0.0025904759476065875,
0.021771819378179756
]
] | true
| null | null | null | null | null | 1.549683
| 0.799519
| null |
CO_1967381104267020961056777
|
1967381104267020961056777786035590256922374963885433287611070840418697239081225753885178002799693881487851542295726014020701622605404265755031862381709089
|
918073763116681714499460188936822263061669453165248826283436410662730313653860025485089589634193861702507856572017110976819078450795150475823083044815520
|
[
[
-1.48333,
1.88346,
1.37259
],
[
4.79722,
4.9396,
-1.70163
],
[
-4.49952,
1.64393,
-4.62766
]
] |
[
[
-5.9495,
3.52637,
-3.25738
],
[
0.19509,
3.24976,
-0.25113
],
[
1.72582,
5.5092,
-1.78302
],
[
-1.13975,
1.40811,
-1.82614
],
[
-1.21261,
5.03813,
-1.89947
],
[
-0.01559,
7.10803,
-3.08279
],
[
-2.89886,
3.00209,
-3.13348
],
[
-1.31767,
5.25189,
-4.67995
]
] |
[
true,
true,
true
] |
NiTi7
|
NiTi7
|
A7B
|
[
"Ni",
"Ti"
] |
[
0.125,
0.875
] |
[
28,
22,
22,
22,
22,
22,
22,
22
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_839"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4113093774768932112084484
|
4113093774768932112084484734306200947953167427891222740549212424774216544826099606997562848185013714499896932220553923349402764129881489200266055928464687
| 2025-04-16T18:07:46
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -64.565339
|
[
[
0.110771,
0.000033,
0.000005
],
[
-0.11071,
0.000055,
-0.000046
],
[
0.169765,
-0.239592,
0.231425
],
[
0.16954,
0.239372,
-0.231169
],
[
-0.169587,
0.239308,
-0.231093
],
[
-0.169755,
-0.239526,
0.231295
],
[
0.381234,
0.15078,
0.186358
],
[
0.381069,
-0.150701,
-0.186578
],
[
-0.381174,
-0.150689,
-0.186194
],
[
-0.381155,
0.150959,
0.185996
]
] |
[
[
0.0018115356086963567,
-0.000002246943285317973,
1.2483018251766518e-7
],
[
-0.000002246943285317973,
0.01555646217553395,
0.009970186677685915
],
[
1.2483018251766518e-7,
0.009970186677685915,
-0.0439399745858531
]
] | true
| null | null | null | null | null | 0.450337
| 0.351695
| null |
CO_1255231610003252214625124
|
12552316100032522146251248975000917522555207969560562485211098711900339096474272357592450861393900248146110271748791324511689594487382117495341137029833765
|
7387511841675636084480633518719324737984065762546994998334344403067018396702046320650109355567248705986460393772318355845073084844594987767841670226183303
|
[
[
2.49718,
4.37566,
0.656704
],
[
-2.49718,
4.37566,
0.656704
],
[
0,
2.34758,
6.55753
]
] |
[
[
-0.54935,
4.96256,
2.29609
],
[
0.54935,
6.13635,
5.57485
],
[
0.80123,
6.97389,
3.20605
],
[
0.80123,
2.95123,
1.38612
],
[
-0.80123,
4.12502,
4.66488
],
[
-0.80123,
8.14768,
6.48482
],
[
0.56085,
10.0035,
7.50603
],
[
0.56085,
2.2692,
3.64367
],
[
-0.56085,
1.09541,
0.36491
],
[
-0.56085,
8.8297,
4.22726
]
] |
[
true,
true,
true
] |
Al2Ni4Ti4
|
AlNi2Ti2
|
A2B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.2,
0.4,
0.4
] |
[
13,
13,
28,
28,
28,
28,
22,
22,
22,
22
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_129"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4113808861557370248946023
|
4113808861557370248946023311587237719159789602336835405264319867036502639393961973797941167940028515307801006527120841262055509455633652007312254815411488
| 2025-04-16T16:03:20
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -7.963789
|
[
[
0.000057,
0.000057,
0.000056
],
[
-0.000057,
-0.000057,
-0.000056
]
] |
[
[
0.0221010589845701,
-1.2483018251766518e-7,
-1.2483018251766518e-7
],
[
-1.2483018251766518e-7,
0.0221010589845701,
-1.2483018251766518e-7
],
[
-1.2483018251766518e-7,
-1.2483018251766518e-7,
0.0221010589845701
]
] | true
| null | null | null | null | null | 0.000098
| 0.000098
| null |
CO_2052990726248111504853549
|
2052990726248111504853549103773775077991747560937340576780573081667834002360965045664150472952114927233623822166507724441818711992483685995682345488791465
|
2052990726248111504853549103773775077991747560937340576780573081667834002360965045664150472952114927233623822166507724441818711992483685995682345488791465
|
[
[
0,
2.51799,
2.51799
],
[
2.51799,
0,
2.51799
],
[
2.51799,
2.51799,
0
]
] |
[
[
0,
0,
0
],
[
1.259,
1.259,
1.259
]
] |
[
true,
true,
true
] |
AlNi
|
AlNi
|
AB
|
[
"Al",
"Ni"
] |
[
0.5,
0.5
] |
[
13,
28
] | 2
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_2351"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4102052485354426148756230
|
4102052485354426148756230381865087192656629875556121135789647352834422913386383405426497156217333475540860152429256751404778443368160340747544823100270356
| 2025-04-16T18:43:09
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -54.840364
|
[
[
0.151738,
-0.262928,
0.000024
],
[
0.151591,
0.26264,
0.000023
],
[
-0.303634,
0.000267,
0.000023
],
[
-0.000295,
-0.000261,
0.000035
],
[
0.000035,
0.000148,
-0.000009
],
[
-0.000309,
0.000105,
-0.000009
],
[
-0.00223,
0.003783,
-0.00003
],
[
-0.002139,
-0.003858,
-0.000027
],
[
0.005243,
0.000104,
-0.000032
]
] |
[
[
-0.010009695430452758,
-6.241509125883259e-8,
0
],
[
-6.241509125883259e-8,
-0.010009945090817792,
-6.241509125883259e-8
],
[
0,
-6.241509125883259e-8,
-0.0016444504093964618
]
] | true
| null | null | null | null | null | 0.303634
| 0.102819
| null |
CO_9324191270951758289756829
|
9324191270951758289756829846569334609087908800727621689510690407776352927640583411068243209393466484535833784155276049785584604150273750529311568233590880
|
6337282858133760882878919178423196764100074881281888570639774907251706363829000404070438719894790721096861373438113100058777734284177983951609057262288306
|
[
[
3.6067,
-6.24699,
0
],
[
3.6067,
6.24699,
0
],
[
0,
0,
2.78381
]
] |
[
[
5.82562,
2.4037,
1.3919
],
[
5.82562,
-2.4037,
1.3919
],
[
2.77554,
0,
1.3919
],
[
0.00002,
0,
1.3919
],
[
3.60669,
2.08233,
0
],
[
3.60669,
-2.08233,
0
],
[
4.626,
4.4815,
0
],
[
4.626,
-4.4815,
0
],
[
5.17476,
0,
0
]
] |
[
true,
true,
true
] |
Al3Ni3Ti3
|
AlNiTi
|
ABC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
13,
13,
13,
28,
28,
28,
22,
22,
22
] | 9
| 3
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_620"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4118403160181472938333954
|
4118403160181472938333954717211743886479582182960291182937220082512225879164389800373720464131554885695802502381467452308876634020921440228835934829835352
| 2025-04-16T15:42:40
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -22.98512
|
[
[
-0.000001,
-0.000027,
-0.031787
],
[
0,
-0.000027,
0.031785
],
[
0,
0.00005,
0.000001
],
[
0.000001,
0.000004,
0.000001
]
] |
[
[
-0.005438851052294671,
0,
1.8724527377649775e-7
],
[
0,
-0.005438851052294671,
0
],
[
1.8724527377649775e-7,
0,
-0.00218508992988047
]
] | true
| null | null | null | null | null | 0.031787
| 0.015907
| null |
CO_1334611379346260245721452
|
13346113793462602457214520529064880369042618793842950926579728051861735323642076211123628998699229344224795394211466534833435666040458203654890837022526053
|
13346113793462602457214520529064880369042618793842950926579728051861735323642076211123628998699229344224795394211466534833435666040458203654890837022526053
|
[
[
1.99439,
-1.99439,
0.000001
],
[
1.99439,
1.99439,
0.000001
],
[
0,
0,
6.9797
]
] |
[
[
1.99439,
-1.32956,
1.49315
],
[
1.99439,
-1.32956,
5.48655
],
[
1.99439,
0.66482,
6.9797
],
[
1.99439,
0.66483,
3.48985
]
] |
[
true,
true,
true
] |
Al2NiTi
|
Al2NiTi
|
A2BC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.5,
0.25,
0.25
] |
[
13,
13,
28,
22
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_61"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4157559018989877877563460
|
4157559018989877877563460490887929220160328130192848173439677629307261633709908475122255581150899666128571686836337302135174576695340140911286656687548490
| 2025-04-16T16:08:23
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -32.336288
|
[
[
0.000001,
0.000046,
0.00004
],
[
0.000001,
0.247099,
-0.000036
],
[
0,
-0.118161,
0.000036
],
[
-0.000001,
-0.000088,
-0.000039
],
[
-0.000001,
0.118239,
0.000035
],
[
0,
-0.247135,
-0.000036
]
] |
[
[
0.0038256706036188842,
0,
0
],
[
0,
0.004795226631233589,
0
],
[
0,
0,
-0.003222054256054714
]
] | true
| null | null | null | null | null | 0.247135
| 0.121799
| null |
CO_1295575039215346742061616
|
12955750392153467420616165293886247666160316507356267316328429086917618345763713035401520376703363999062219796286238827796355716251892220637228773719500894
|
12955750392153467420616165293886247666160316507356267316328429086917618345763713035401520376703363999062219796286238827796355716251892220637228773719500894
|
[
[
-1.96965,
5.90541,
0
],
[
-1.96965,
-5.90541,
0
],
[
0,
0,
2.89595
]
] |
[
[
-1.96965,
-5.57733,
0
],
[
-1.96965,
-3.62309,
1.44798
],
[
-1.96965,
-1.64132,
0
],
[
-1.96965,
0.32808,
1.44798
],
[
-1.96965,
2.29748,
0
],
[
-1.96965,
4.27925,
1.44798
]
] |
[
true,
true,
true
] |
AlNi5
|
AlNi5
|
A5B
|
[
"Al",
"Ni"
] |
[
0.16666666666666666,
0.8333333333333334
] |
[
13,
28,
28,
28,
28,
28
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_7"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4145487451727146318054341
|
4145487451727146318054341453858861886504737205709933615973573480582681237428491916815284932911997473425349117595848954253504414854049249411058256364593915
| 2025-04-16T15:42:59
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -33.177942
|
[
[
0.000027,
0.000103,
0.000097
],
[
-0.000156,
-0.000066,
0.000097
],
[
0.000141,
-0.000024,
0.000097
],
[
-0.000008,
-0.000003,
0.440907
],
[
-0.000008,
-0.000003,
-0.441011
],
[
0,
-0.000013,
-0.000105
],
[
0.000004,
0.000004,
-0.000082
]
] |
[
[
0.01152844184605393,
-6.241509125883258e-7,
0
],
[
-6.241509125883258e-7,
0.011529253242240295,
0
],
[
0,
0,
-0.061333687387682044
]
] | true
| null | null | null | null | null | 0.441011
| 0.126088
| null |
CO_2946046525325886123296413
|
2946046525325886123296413210040544685801010998563385997660471170209309157793511282944374390381860430487659104243206291083332864999196370128477405714400533
|
11175810870131950562262955933623673067628485175539073469471196509422685472707367922556197937967648400372342751526774456439027747883617340907372086644014070
|
[
[
4.76421,
0,
0
],
[
-2.3821,
4.12592,
0
],
[
0,
0,
4.7256
]
] |
[
[
2.3821,
0,
0
],
[
-1.19105,
2.06296,
0
],
[
1.19105,
2.06296,
0
],
[
0,
0,
1.1814
],
[
0,
0,
3.5442
],
[
0,
2.75062,
2.3628
],
[
2.3821,
1.37531,
2.3628
]
] |
[
true,
true,
true
] |
Al3Ni4
|
Al3Ni4
|
A4B3
|
[
"Al",
"Ni"
] |
[
0.42857142857142855,
0.5714285714285714
] |
[
13,
13,
13,
28,
28,
28,
28
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_2094"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4146604388283467505177417
|
4146604388283467505177417520238950883486168361650313413715019817615465602086890000820133617923695437187605589191054916853073060421321111319189998185138068
| 2025-04-16T22:03:29
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -53.618211
|
[
[
0.165292,
0.321299,
-0.025865
],
[
-0.170352,
0.03239,
-0.312099
],
[
-0.000547,
0.00018,
-0.001147
],
[
0.171138,
-0.03053,
0.311655
],
[
-0.165385,
-0.322963,
0.027164
],
[
-0.076055,
0.032218,
-0.190355
],
[
0.086013,
0.167133,
-0.010171
],
[
-0.085992,
-0.167913,
0.009881
],
[
0.075583,
-0.03192,
0.190698
],
[
0.000304,
0.000105,
0.000239
]
] |
[
[
0.005505947275397916,
0.005348723660516917,
0.006768979062111652
],
[
0.005348723660516917,
0.008026705566068387,
-0.004604423697255338
],
[
0.006768979062111652,
-0.004604423697255338,
0.007439254727140255
]
] | true
| null | null | null | null | null | 0.363861
| 0.223394
| null |
CO_6731701104778722970450667
|
6731701104778722970450667794494072880744709113674886211917676437053293248917326158247090595654909830600300560449680662398648437529166745214358102281008675
|
13266093006467422782110861594705569378121701902121480190766897202121550228050668421877659749724480878065734297159763617041781435744411071912313439499525866
|
[
[
-2.29785,
1.1707,
1.31634
],
[
5.97011,
4.11441,
0.487879
],
[
-7.62876,
-1.04413,
-6.16416
]
] |
[
[
0.10938,
0.11771,
0.02142
],
[
1.86875,
3.82921,
-0.16515
],
[
0.1138,
2.28858,
-1.90402
],
[
-3.93901,
1.91866,
-2.32656
],
[
-5.85191,
0.34501,
-4.31735
],
[
-0.13676,
2.54942,
0.63513
],
[
-1.93946,
0.96882,
-1.15205
],
[
-6.10091,
0.66463,
-1.82754
],
[
-1.93351,
3.19842,
-3.12683
],
[
-3.7006,
1.76649,
-4.98611
]
] |
[
true,
true,
true
] |
Al5Ni4Ti
|
Al5Ni4Ti
|
A5B4C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.5,
0.4,
0.1
] |
[
13,
13,
13,
13,
13,
28,
28,
28,
28,
22
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_635"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4147916080468049801332603
|
4147916080468049801332603896310668376136774224987523639250876449046747918492073666532425904712805316093599218701457709698698908623285458944124513781378827
| 2025-04-16T17:07:04
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -85.291078
|
[
[
-0.120703,
-0.053807,
0.053776
],
[
0.120935,
0.053589,
-0.053599
],
[
-0.000143,
-0.000162,
0.000164
],
[
-0.141596,
-0.05469,
0.054676
],
[
0.141948,
0.055046,
-0.055075
],
[
0.000102,
-0.000086,
0.000187
],
[
-0.012394,
0.039145,
-0.039103
],
[
0.012212,
-0.039027,
0.039006
],
[
-0.000105,
-0.000069,
0.000028
],
[
0.011999,
-0.005247,
0.005194
],
[
0.000171,
-0.000052,
0.000053
],
[
-0.012426,
0.005361,
-0.005308
]
] |
[
[
-0.0015996363738726203,
-0.003138043543220326,
0.003137918713037808
],
[
-0.003138043543220326,
0.0056337733822960055,
-0.00021539447993423124
],
[
0.003137918713037808,
-0.00021539447993423124,
0.005635208929394959
]
] | true
| null | null | null | null | null | 0.161903
| 0.062608
| null |
CO_9836733867025850458598372
|
9836733867025850458598372387167465304729055782977661074746579745683301096889888848727466412344670443855799477031950429747701447503483176916592046802696874
|
11637736621177817864171979878150218299724118631969761846371076870013328167205142197424372497214784535288343203313861141514425041859383499743333650183069379
|
[
[
0.000001,
2.9138,
2.91378
],
[
2.24019,
-2.4289,
2.42889
],
[
6.16769,
6.2543,
-6.2543
]
] |
[
[
0.21063,
0.07714,
-0.07714
],
[
2.63899,
4.101,
1.72657
],
[
5.62874,
5.45868,
0.36889
],
[
1.18288,
0.25541,
2.65838
],
[
3.90684,
1.49395,
1.41985
],
[
1.42478,
2.0891,
0.82468
],
[
4.10066,
3.3023,
-0.38852
],
[
7.15678,
4.70131,
-1.78753
],
[
2.5449,
-0.58227,
0.58226
],
[
5.22357,
0.63594,
-0.63594
],
[
4.50862,
5.21626,
-2.30247
],
[
6.0339,
7.36764,
-1.54007
]
] |
[
true,
true,
true
] |
Ni5Ti7
|
Ni5Ti7
|
A7B5
|
[
"Ni",
"Ti"
] |
[
0.4166666666666667,
0.5833333333333334
] |
[
28,
28,
28,
28,
28,
22,
22,
22,
22,
22,
22,
22
] | 12
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_685"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4147954913475666134253395
|
4147954913475666134253395365494229208811069806110072744693381753281915869101826618454008376423691225138725396461605289675744534354978367841864091621189151
| 2025-04-16T16:22:41
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -84.014149
|
[
[
0.113056,
-0.002138,
0.167808
],
[
-0.015003,
0.029936,
-0.005488
],
[
-0.101635,
0.005605,
-0.175585
],
[
0.001781,
0.000258,
-0.000981
],
[
-0.003343,
-0.001644,
0.00219
],
[
0.009071,
-0.031812,
0.009609
],
[
-0.040688,
0.148626,
0.003362
],
[
0.035034,
-0.13121,
-0.372545
],
[
0.033623,
-0.149235,
0.000099
],
[
0.030792,
-0.185562,
0.348554
],
[
-0.350704,
0.105669,
-0.150285
],
[
0.288016,
0.211505,
0.173263
]
] |
[
[
-0.00196052043153119,
0.00023511764877202234,
0.005300164719517545
],
[
0.00023511764877202234,
-0.006424697418727932,
-0.00016589931256597699
],
[
0.005300164719517545,
-0.00016589931256597699,
0.0033907622477273385
]
] | true
| null | null | null | null | null | 0.397124
| 0.197733
| null |
CO_8647358243679139034843640
|
8647358243679139034843640820833530562416891373723631289051602220907097983547617834049635978260415017129201193315125365510987025842377790656178387096096100
|
13025794651335394656744839138819234746706929403751667561354576147335117443582930691921617747387397940465265605956854890011536882052097893427541165481615766
|
[
[
2.48053,
0.187079,
4.07795
],
[
3.06805,
5.71545,
0.68369
],
[
-2.56293,
4.30817,
4.17345
]
] |
[
[
4.84376,
5.32892,
4.80319
],
[
2.52164,
5.97208,
4.6014
],
[
0.62167,
4.51714,
4.23481
],
[
-0.06525,
6.91454,
4.73795
],
[
1.47713,
2.13489,
4.0046
],
[
3.1964,
8.88579,
6.86514
],
[
2.04032,
8.37346,
4.79464
],
[
0.97259,
0.78749,
1.73002
],
[
1.19589,
6.29701,
2.59475
],
[
0.98038,
5.54666,
6.79732
],
[
3.14103,
3.9635,
3.07363
],
[
0.28699,
3.4916,
1.7142
]
] |
[
true,
true,
true
] |
Ni6Ti6
|
NiTi
|
AB
|
[
"Ni",
"Ti"
] |
[
0.5,
0.5
] |
[
28,
28,
28,
28,
28,
28,
22,
22,
22,
22,
22,
22
] | 12
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_963"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4152654247119108095418231
|
415265424711910809541823103176318894251804479949464012499727930876706825637890777700367224209120560562863703345348001818482599573642887704005609522855418
| 2025-04-16T18:41:56
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -75.767023
|
[
[
0.003222,
-0.001007,
-0.001473
],
[
0.002205,
0.000166,
-0.001613
],
[
0.000323,
0.000339,
0.002633
],
[
0.001348,
0.00217,
0.000347
],
[
0.000443,
0.000207,
-0.000544
],
[
0.00163,
0.002601,
0.002633
],
[
0.000081,
0.000135,
0.000618
],
[
-0.001119,
0.000328,
-0.002126
],
[
-0.003427,
-0.000078,
-0.00121
],
[
-0.001531,
-0.002162,
0.001069
],
[
-0.000631,
-0.001377,
-0.002787
],
[
-0.001192,
-0.000174,
0.000125
],
[
-0.001493,
-0.001665,
0.001089
],
[
0.000141,
0.000517,
0.001238
]
] |
[
[
0.004156470587290697,
-0.00002234460267066206,
0.000004181811114341783
],
[
-0.00002234460267066206,
0.004154972625100484,
-0.00001235818806924885
],
[
0.000004181811114341783,
-0.00001235818806924885,
0.003804449472590881
]
] | true
| null | null | null | null | null | 0.004044
| 0.002444
| null |
CO_4846860073447690240548354
|
4846860073447690240548354957886745840699912561159412844522371655436184372954762623294127298015525497850779020783315895864307708901520980717018331737711900
|
9913217077684944224569573231560020447327492740699530991912962469386895908624360496384586726969787761453168414739753474860784861803079336002203229879329964
|
[
[
2.488694,
-0.002912,
4.097739
],
[
-3.732745,
2.150252,
4.092472
],
[
-2.489559,
-4.30942,
4.095426
]
] |
[
[
-3.72885,
2.1398,
4.09324
],
[
-0.00442,
0.00096,
4.08977
],
[
-2.4927,
-0.02567,
4.09768
],
[
-2.50238,
-0.0135,
8.19091
],
[
-1.2278,
-2.15976,
4.09572
],
[
-1.22867,
-2.15063,
8.19421
],
[
-3.72104,
-2.18176,
8.19888
],
[
-1.23979,
-3.59467,
6.1439
],
[
-1.26015,
0.71209,
2.05144
],
[
-1.24938,
0.68625,
6.13924
],
[
-3.72952,
0.69443,
6.14423
],
[
0.00762,
-1.45095,
6.14499
],
[
-2.48431,
-1.45978,
6.15053
],
[
-2.47116,
-1.44678,
10.23632
]
] |
[
true,
true,
true
] |
AlNi13
|
AlNi13
|
A13B
|
[
"Al",
"Ni"
] |
[
0.07142857142857142,
0.9285714285714286
] |
[
13,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 14
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_276",
"train_1st_stage_325"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4172803936405559813747231
|
4172803936405559813747231369260850917796641766676601952279744464814682342485308369511351861882621728503754901397220761280271801705935744954960159305878730
| 2025-04-16T21:43:25
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -72.415979
|
[
[
0.00327,
-0.003035,
0.004144
],
[
-0.001591,
0.003401,
-0.004108
],
[
0.001055,
-0.004068,
0.004224
],
[
-0.002442,
0.003216,
-0.004015
],
[
0.000075,
-0.000151,
-0.000282
],
[
-0.000358,
0.000694,
0.000009
],
[
0.000131,
-0.000349,
0.000244
],
[
-0.000181,
0.00023,
0.000242
],
[
-0.003963,
0.006882,
-0.003695
],
[
0.002078,
-0.003282,
0.000553
],
[
0.003818,
-0.006617,
0.002128
],
[
-0.001891,
0.00308,
0.000556
]
] |
[
[
-0.00018418693430481494,
0.000050181733372101395,
0.000027025734515074505
],
[
0.000050181733372101395,
-0.00024853689339267136,
-0.00004294158278607681
],
[
0.000027025734515074505,
-0.00004294158278607681,
-0.0001866211228639094
]
] | true
| null | null | null | null | null | 0.008759
| 0.004126
| null |
CO_6576737639992398984623423
|
6576737639992398984623423579066939107773060288899680355599833728201246411858425295981956945831169005201040853053026779689095771919459917746976551892053111
|
5035470287885893411919688005806131967410508971348193364087049211034200484924489915221237867155325603091895350031771690840046088280463800303542599704659778
|
[
[
4.353505,
2.661911,
0.01481
],
[
-0.010916,
4.909729,
-0.157119
],
[
-0.006532,
-0.03425,
8.095505
]
] |
[
[
4.31884,
3.42295,
8.00577
],
[
0.68029,
4.505,
3.9972
],
[
2.19468,
2.12388,
7.99853
],
[
2.90959,
5.86783,
4.00474
],
[
1.44619,
0.87668,
2.02867
],
[
0.6952,
2.0941,
4.03903
],
[
2.17971,
4.53471,
7.95668
],
[
1.43207,
5.76929,
5.91929
],
[
2.89357,
3.39768,
2.50962
],
[
2.84611,
3.45847,
5.56506
],
[
4.34145,
5.92725,
1.40558
],
[
0.02881,
3.17045,
6.43064
]
] |
[
true,
true,
true
] |
Al5Ni3Ti4
|
Al5Ni3Ti4
|
A5B4C3
|
[
"Al",
"Ni",
"Ti"
] |
[
0.4166666666666667,
0.25,
0.3333333333333333
] |
[
13,
13,
13,
13,
13,
28,
28,
28,
22,
22,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_106"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4172159602032276034952991
|
4172159602032276034952991937622483252737757530773283939018597025430794222238133414414042314101162554927583065639714929210959367632915342015618059781164837
| 2025-04-16T18:15:45
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -73.786644
|
[
[
-0.010784,
0.055009,
-0.023026
],
[
0.063493,
-0.296314,
0.061355
],
[
-0.220125,
-0.174438,
-0.161786
],
[
-0.22211,
0.019811,
-0.094571
],
[
-0.086109,
-0.152018,
-0.10338
],
[
-0.032347,
0.09006,
-0.028791
],
[
-0.007486,
0.366192,
0.137579
],
[
0.479719,
0.304635,
-0.533165
],
[
-0.076226,
0.491073,
-0.149645
],
[
0.450941,
-0.331521,
0.485758
],
[
-0.338965,
-0.372488,
0.409672
]
] |
[
[
-0.0067255381585955044,
0.011090163075234407,
-0.010118484934516902
],
[
0.011090163075234407,
-0.0021005174812247515,
0.0023014316599869336
],
[
-0.010118484934516902,
0.0023014316599869336,
0.0010762234185760502
]
] | true
| null | null | null | null | null | 0.779229
| 0.392623
| null |
CO_6151633512488784433652099
|
6151633512488784433652099040669377411347466717172999982256410163126525940497217904412042467635010581965957312789552217338932407664190736749830831640651115
|
1831396056574673775759422260430571148896743036711358236376026252186025947957059412900976838644325486225446063253796933805566593381957893086431107781312426
|
[
[
0.540575,
2.65586,
2.52623
],
[
2.30779,
-3.95812,
3.66739
],
[
4.44422,
5.11802,
-3.61463
]
] |
[
[
4.98382,
7.74359,
-1.06654
],
[
1.57963,
2.05518,
0.2478
],
[
3.29037,
4.01296,
0.55322
],
[
4.36764,
3.35601,
-1.72933
],
[
3.1414,
2.23806,
2.41681
],
[
5.80185,
3.54649,
0.44036
],
[
4.02333,
-0.24264,
2.01589
],
[
1.48174,
0.30593,
2.08192
],
[
4.05521,
1.64482,
0.08188
],
[
3.05402,
0.37494,
4.35197
],
[
5.65979,
1.73234,
2.37313
]
] |
[
true,
true,
true
] |
Ni7Ti4
|
Ni7Ti4
|
A7B4
|
[
"Ni",
"Ti"
] |
[
0.6363636363636364,
0.36363636363636365
] |
[
28,
28,
28,
28,
28,
28,
28,
22,
22,
22,
22
] | 11
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_1195"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4200432669923961042003620
|
4200432669923961042003620217722723957485736312345774710319600192897098948606516135760998807848139303277822057515767334042562611064930283953273442350210032
| 2025-04-16T21:51:00
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -41.88606
|
[
[
-0.335936,
0.19177,
-0.59949
],
[
0.196806,
-0.09885,
-0.011631
],
[
-0.298557,
0.172992,
0.627011
],
[
0.287226,
0.160805,
-0.043901
],
[
-0.004525,
-0.339416,
0.033116
],
[
0.306667,
-0.072044,
0.596223
],
[
-0.25009,
0.401463,
-0.196897
],
[
-0.493647,
0.032735,
0.187782
],
[
0.189799,
-0.219849,
-0.579556
],
[
0.402258,
-0.229607,
-0.012657
]
] |
[
[
-0.026130015540419,
-0.0008153283371141299,
0.00019261297162475734
],
[
-0.0008153283371141299,
-0.025336594900336722,
0.0008880419184306698
],
[
0.00019261297162475734,
0.0008880419184306698,
-0.047014292320898154
]
] | true
| null | null | null | null | null | 0.715685
| 0.515027
| null |
CO_1065287764901149990036193
|
10652877649011499900361932351964854762791447447607276077427932292888249489586414482911885115418308423269301164604630794898756011062639844300328786104979566
|
3866703474540633683017556287301644124299666451727523290104491355345635796823017159578541607145317662928566494219385427033545659807653784182913171970597678
|
[
[
-4.4799,
2.64485,
0.053575
],
[
-2.9514,
-5.02298,
4.83035
],
[
-1.5233,
2.41249,
4.84837
]
] |
[
[
-5.89013,
4.92324,
4.93482
],
[
-4.32633,
2.42411,
4.87937
],
[
-2.80855,
-0.03405,
4.81682
],
[
-6.22523,
0.06657,
4.89363
],
[
-4.56483,
-2.23221,
4.84184
],
[
-5.99193,
-1.53609,
7.18547
],
[
-1.29805,
0.66713,
2.48475
],
[
-4.23322,
0.83032,
2.40717
],
[
-3.08249,
-1.6452,
2.52539
],
[
-7.60135,
0.97394,
7.31022
]
] |
[
true,
true,
true
] |
Al9Ti
|
Al9Ti
|
A9B
|
[
"Al",
"Ti"
] |
[
0.9,
0.1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
22
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_848"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4197682166254590208953822
|
4197682166254590208953822535948967624391335261940036281565465017002103000280365626504333339112700711234737437641831493183260594538584874809372937666120671
| 2025-04-16T18:57:59
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -33.20747
|
[
[
0.004515,
0.005955,
0.007409
],
[
-0.001241,
-0.001709,
-0.00205
],
[
-0.003968,
-0.005143,
-0.006498
],
[
-0.001098,
-0.00155,
-0.001834
],
[
-0.002378,
-0.00293,
-0.00392
],
[
0.004171,
0.005376,
0.006892
]
] |
[
[
-0.00007052905312248081,
-0.000027400225062627503,
0.00012620331452535948
],
[
-0.000027400225062627503,
-0.00007870543007738789,
0.00014492784190300927
],
[
0.00012620331452535948,
0.00014492784190300927,
-0.00009799169327636715
]
] | true
| null | null | null | null | null | 0.010523
| 0.006737
| null |
CO_9520251837637537986070575
|
9520251837637537986070575984482620706671047008593803217788491525633641022455416544410540715489068473600540517571141018363647904028257310586621478654157213
|
5953729961533793452064945938810948404726390328360675648667227674436068091578763996757015832593284800103861050349104346493703952614318697936495925540111034
|
[
[
2.939594,
-2.576621,
0.411585
],
[
2.067464,
1.902827,
-2.848254
],
[
6.069381,
4.177905,
1.575603
]
] |
[
[
6.03602,
4.112,
1.51762
],
[
4.8157,
-0.45874,
0.3884
],
[
6.72482,
1.72458,
0.42264
],
[
4.37962,
1.78096,
-1.24155
],
[
2.55602,
-0.28238,
-1.13337
],
[
6.20287,
3.84383,
-1.35031
]
] |
[
true,
true,
true
] |
Al4Ti2
|
Al2Ti
|
A2B
|
[
"Al",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
13,
13,
13,
13,
22,
22
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_230"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4175891715110934862603859
|
4175891715110934862603859357351447653213278913553186097969777615025848425327258493832656006908378014259693219609593479814048363587158040479170771606228307
| 2025-04-16T18:12:40
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -3.646841
|
[
[
0,
0,
0
]
] |
[
[
0.0014938427941888989,
0,
0
],
[
0,
0.0014938427941888989,
0
],
[
0,
0,
0.0014938427941888989
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3901888107346703304593008
|
3901888107346703304593008239978241726113734758146569046588240885791080902689555995187885523875865796459065263865234415373917364193019807235177760666338004
|
3901888107346703304593008239978241726113734758146569046588240885791080902689555995187885523875865796459065263865234415373917364193019807235177760666338004
|
[
[
1.63558,
1.63558,
-1.63558
],
[
-1.63558,
1.63558,
1.63558
],
[
1.63558,
-1.63558,
1.63558
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Al
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_418"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4177950098706957573354899
|
4177950098706957573354899044326789471556028008730802886685994125095841221424609198750281487144640039997876763440504915828967069027258527484669959960909000
| 2025-04-16T16:28:43
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -15.97291
|
[
[
0,
-0.001702,
-6.955737
],
[
0,
0.001702,
6.955736
],
[
0,
0,
-0.000001
],
[
-0.000001,
0.000001,
0.000001
]
] |
[
[
0.0634971192808957,
-6.241509125883259e-8,
-6.241509125883259e-8
],
[
-6.241509125883259e-8,
0.06356527656055035,
0.000022407017761920895
],
[
-6.241509125883259e-8,
0.000022407017761920895,
0.0414603478403222
]
] | true
| null | null | null | null | null | 6.955737
| 3.477869
| null |
CO_1012990253514067012571073
|
10129902535140670125710739560083542517738404094037490808625808145115859771982906283924768450430046783817715792274064876155519665699336502372031402565271122
|
2164142720106281951139541107198205393954786138123081052780995225259869756203471547166534933572003880280820704564108828807125771493141046438900872224049056
|
[
[
1.64598,
-2.85092,
0
],
[
1.64598,
2.85092,
0
],
[
0,
0,
6.50603
]
] |
[
[
1.64598,
0.9505,
2.05526
],
[
1.64598,
-0.9505,
4.45078
],
[
0,
0,
0
],
[
0,
0,
3.25302
]
] |
[
true,
true,
true
] |
Al2NiTi
|
Al2NiTi
|
A2BC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.5,
0.25,
0.25
] |
[
13,
13,
28,
22
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_2084"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4182260570305522216375663
|
418226057030552221637566363034982597462127859121265494729142203801446554659776809776025240056619292720897858378501171934937168364727666840821017083337355
| 2025-04-16T21:56:50
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -5.351512
|
[
[
0,
0,
0
]
] |
[
[
0.002721048318520065,
1.8724527377649775e-7,
1.8724527377649775e-7
],
[
1.8724527377649775e-7,
0.002721048318520065,
1.8724527377649775e-7
],
[
1.8724527377649775e-7,
1.8724527377649775e-7,
0.002721048318520065
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1014595533386731654233698
|
10145955333867316542336988491228700038797020879327809850926575112448761352666712005847986043456019417251413749467567346925665356277514093457976615877754566
|
10145955333867316542336988491228700038797020879327809850926575112448761352666712005847986043456019417251413749467567346925665356277514093457976615877754566
|
[
[
1.41018,
-1.41018,
-1.41018
],
[
-1.41018,
-1.41018,
1.41018
],
[
-1.41018,
1.41018,
-1.41018
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ni
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_228"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4186840641581535893130120
|
4186840641581535893130120224654410286717744487509604105022506491559815642203446119196472503161944561866868926793809497877377025062044967029070648103581435
| 2025-04-16T21:51:46
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -36.087869
|
[
[
-0.00002,
-0.000018,
0.26469
],
[
0.000018,
0.000019,
-0.264639
],
[
0.000012,
-0.000012,
0.000002
],
[
-0.000014,
0.000014,
-0.000013
],
[
-0.000014,
-0.000011,
0.287665
],
[
0.000019,
0.000007,
-0.287705
]
] |
[
[
0.0029166572145252465,
-6.241509125883259e-8,
6.241509125883259e-8
],
[
-6.241509125883259e-8,
0.0029163451390689524,
-1.2483018251766518e-7
],
[
6.241509125883259e-8,
-1.2483018251766518e-7,
0.00651301477285918
]
] | true
| null | null | null | null | null | 0.287705
| 0.184123
| null |
CO_1284715301053207270100070
|
12847153010532072701000708258065029588081718604962283636218847133900320313893984314152528884388347527882928402243025927769060476726792228780227656225300967
|
1653679901728493567494767134795861070526240860472589377978413787265942659347149182503089356916664761412615038639211172873428812133869221285180824008649048
|
[
[
3.82279,
0,
0
],
[
0,
3.82279,
0
],
[
0,
0,
6.21257
]
] |
[
[
0.9557,
0.9557,
4.63731
],
[
2.86709,
2.86709,
1.57526
],
[
2.86709,
0.9557,
0
],
[
0.9557,
2.86709,
0
],
[
0.9557,
0.9557,
1.83679
],
[
2.86709,
2.86709,
4.37578
]
] |
[
true,
true,
true
] |
Al2Ni2Ti2
|
AlNiTi
|
ABC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
13,
13,
28,
28,
22,
22
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"train_2nd_stage_592"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4186914784414056439709542
|
4186914784414056439709542607261410892256954712202379479472337214045442982710954672457174086108622950068598058473871071708776556459199141235203428295631522
| 2025-04-16T15:44:35
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -80.453566
|
[
[
-0.262068,
0.080237,
0.030196
],
[
-0.206327,
0.053727,
0.003382
],
[
-0.075064,
-0.099122,
0.080581
],
[
0.20056,
0.130365,
-0.296738
],
[
-0.134574,
0.313494,
-0.332112
],
[
0.23181,
0.098087,
-0.653255
],
[
-0.163389,
-0.713279,
0.101611
],
[
0.101662,
0.830593,
0.382651
],
[
0.266961,
-0.34466,
0.116726
],
[
-0.230847,
-0.422845,
0.480254
],
[
0.271277,
0.073404,
0.086703
]
] |
[
[
-0.017545131813222873,
-0.0002256305549006798,
0.0011262803217656338
],
[
-0.0002256305549006798,
-0.009264896146461107,
-0.00586608235196138
],
[
0.0011262803217656338,
-0.00586608235196138,
-0.002155442761532524
]
] | true
| null | null | null | null | null | 0.920131
| 0.479912
| null |
CO_7012987089105908344057554
|
7012987089105908344057554124414148918073632543883843376504450496137307168719500838194305904435560709716647391924935464753789549812599600238804053317301386
|
557254680558917604853131250251489332609121431265788256454632947603284299569599818517391034391381010669098169764376695476971441672622097715101895113565952
|
[
[
4.23937,
-0.040495,
-0.149895
],
[
1.95655,
4.24553,
-5.84136
],
[
0.109961,
5.69199,
1.57174
]
] |
[
[
2.11611,
9.19611,
-3.7861
],
[
2.14734,
2.61902,
-0.66808
],
[
4.20556,
5.94977,
-2.26071
],
[
4.24815,
4.20696,
-0.36881
],
[
2.21412,
5.92207,
0.46834
],
[
4.1527,
2.04823,
-2.0477
],
[
2.09496,
4.42891,
-2.34212
],
[
2.07065,
7.40267,
-2.16126
],
[
4.12936,
4.12737,
-4.06516
],
[
2.05188,
5.90057,
-4.95478
],
[
4.13358,
7.55643,
-4.19717
]
] |
[
true,
true,
true
] |
Ni3Ti8
|
Ni3Ti8
|
A8B3
|
[
"Ni",
"Ti"
] |
[
0.2727272727272727,
0.7272727272727273
] |
[
28,
28,
28,
22,
22,
22,
22,
22,
22,
22,
22
] | 11
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_1213"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4186839838669396185009557
|
4186839838669396185009557932055017759849942231655941627424243901888954122972359330322252430719437794403545876040229049881421074568061981974896028619130522
| 2025-04-16T17:09:36
|
DS_dtjyh96dypuu_0
| 1
|
VASP
|
DFT
| -32.472043
|
[
[
-0.001564,
-0.00016,
0.000176
],
[
0.001576,
0.000166,
-0.000244
],
[
-0.000025,
-0.000008,
0.00003
],
[
0.003582,
0.000549,
-0.001765
],
[
-0.000064,
-0.000008,
-0.000077
],
[
-0.003504,
-0.00054,
0.001879
]
] |
[
[
-0.00010722912678267438,
0.0000039321507493064525,
-0.00010504459858861524
],
[
0.0000039321507493064525,
-0.00013787493659076115,
-0.000020596980115414753
],
[
-0.00010504459858861524,
-0.000020596980115414753,
0.00006484927981792705
]
] | true
| null | null | null | null | null | 0.004031
| 0.001895
| null |
CO_1753338130652620974811689
|
1753338130652620974811689587067103960461464898436960608118029667987037809297743326790592724795957538705487046445483375761217704377481381423587873703803820
|
5370977801453793167929886797515911764590987732013650422844443706526076991924778755563146215661689698298433682914753593414266944399310031583657484407459613
|
[
[
-0.529928,
3.674277,
0.079969
],
[
3.92489,
-1.288108,
-1.031175
],
[
-0.218173,
0.07798,
-5.015458
]
] |
[
[
-0.10696,
0.08482,
-4.9206
],
[
2.30293,
0.37789,
-2.44466
],
[
0.94211,
2.02948,
-1.1349
],
[
3.27085,
2.41418,
-3.39346
],
[
0.83303,
2.06847,
-3.64262
],
[
2.32008,
0.43469,
-4.92301
]
] |
[
true,
true,
true
] |
Al2Ni4
|
AlNi2
|
A2B
|
[
"Al",
"Ni"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
13,
13,
28,
28,
28,
28
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"train_1st_stage_177"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.