colabfit/AlNiTi_CMS_2019 · Datasets at Hugging Face

PO_1055379244226927121099585

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2025-04-16T18:33:21

DS_dtjyh96dypuu_0

1

VASP

DFT

-91.850597

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0.111668

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[ true, true, true ]

Ni10Ti4

Ni5Ti2

A5B2

[ "Ni", "Ti" ]

[ 0.7142857142857143, 0.2857142857142857 ]

[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 22, 22, 22, 22 ]

14

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_918" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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2025-04-16T17:25:54

DS_dtjyh96dypuu_0

1

VASP

DFT

-81.505803

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null

0.010073

0.005321

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[ true, true, true ]

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_130" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4563322798099855613431395

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2025-04-16T20:58:52

DS_dtjyh96dypuu_0

1

VASP

DFT

-37.248381

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null

0.017212

0.009666

null

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[ true, true, true ]

Al2Ni2Ti2

AlNiTi

ABC

[ "Al", "Ni", "Ti" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 13, 13, 28, 28, 22, 22 ]

6

3

[ 1, 1, 1 ]

[ "train_1st_stage_283" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4572494383366686437498222

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2025-04-16T21:28:46

DS_dtjyh96dypuu_0

1

VASP

DFT

-55.478176

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true

null

1.232608

0.675658

null

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[ true, true, true ]

AlNi2Ti5

A5B2C

[ "Al", "Ni", "Ti" ]

[ 0.125, 0.25, 0.625 ]

[ 13, 28, 28, 22, 22, 22, 22, 22 ]

8

3

[ 1, 1, 1 ]

[ "train_2nd_stage_772" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4590145956932603558121922

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2025-04-16T15:41:31

DS_dtjyh96dypuu_0

1

VASP

DFT

-35.727753

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null

0.480847

0.203839

null

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[ true, true, true ]

Ni5Ti

A5B

[ "Ni", "Ti" ]

[ 0.8333333333333334, 0.16666666666666666 ]

[ 28, 28, 28, 28, 28, 22 ]

6

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_690" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4589271356738623703969872

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2025-04-16T16:10:44

DS_dtjyh96dypuu_0

1

VASP

DFT

-31.957953

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true

null

0.23204

0.153992

null

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[ 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_2nd_stage_456" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1017772160416183160015599

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2025-04-16T19:02:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-57.966191

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null

0.463055

0.187305

null

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[ true, true, true ]

Al2Ni7Ti

A7B2C

[ "Al", "Ni", "Ti" ]

[ 0.2, 0.7, 0.1 ]

[ 13, 13, 28, 28, 28, 28, 28, 28, 28, 22 ]

10

3

[ 1, 1, 1 ]

[ "train_1st_stage_858" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1017302909537073553279766

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2025-04-16T18:44:52

DS_dtjyh96dypuu_0

1

VASP

DFT

-39.41478

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null

1.759244

1.051477

null

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[ true, true, true ]

AlNi2Ti3

A3B2C

[ "Al", "Ni", "Ti" ]

[ 0.16666666666666666, 0.3333333333333333, 0.5 ]

[ 13, 28, 28, 22, 22, 22 ]

6

3

[ 1, 1, 1 ]

[ "train_1st_stage_1182" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1056275579605381471069353

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2025-04-16T18:08:14

DS_dtjyh96dypuu_0

1

VASP

DFT

-47.427894

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true

null

0.2683

0.108604

null

CO_4493306242338590018824751

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[ true, true, true ]

Al11Ni

A11B

[ "Al", "Ni" ]

[ 0.9166666666666666, 0.08333333333333333 ]

[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 28 ]

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_1070", "train_1st_stage_868" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1017661435084505494574440

10176614350845054945744403849177048558354852563288328360427367880283533945431179754465772897939000200335295667008823938764069654784627788104992325640701687

2025-04-16T16:31:56

DS_dtjyh96dypuu_0

1

VASP

DFT

-59.543829

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[ [ -0.008164830163024184, -0.007365979410002386, 0.0005779637450567897 ], [ -0.007365979410002386, -0.0023291439605058555, -0.002102889254692587 ], [ 0.0005779637450567897, -0.002102889254692587, 0.004327238276974863 ] ]

true

null

0.700741

0.354841

null

CO_8868648887419631794145725

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[ [ 1.94171, -2.5488, -2.31012 ], [ 0.164218, 4.0666, -4.34257 ], [ 6.37342, 1.80105, -0.003864 ] ]

[ [ 6.2475, 2.28278, -0.69266 ], [ 4.10069, -0.91305, -2.33359 ], [ 2.68409, 0.01213, -4.54658 ], [ 6.52806, 2.10093, -3.61548 ], [ 6.13694, 0.26165, -1.91183 ], [ 1.96754, 0.32645, -2.11446 ], [ 4.47807, 1.65358, ...

[ true, true, true ]

Al4Ni3Ti3

A4B3C3

[ "Al", "Ni", "Ti" ]

[ 0.4, 0.3, 0.3 ]

[ 13, 13, 13, 13, 28, 28, 28, 22, 22, 22 ]

10

3

[ 1, 1, 1 ]

[ "train_2nd_stage_916" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1057222954498757118486583

10572229544987571184865831855149354516954195552090364285767015431208648859704850676416297097741563215706982491793031560559631293204113254359627605992286987

2025-04-16T20:03:41

DS_dtjyh96dypuu_0

1

VASP

DFT

-75.80907

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[ [ 0.0028937508760332547, 0.000547630010704997, -0.0027540034867047287 ], [ 0.000547630010704997, -0.009473362551265609, 0.008818191338321643 ], [ -0.0027540034867047287, 0.008818191338321643, -0.00954058360455137 ] ]

true

null

0.324276

0.14018

null

CO_2155290288559128146090163

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[ [ -0.046249, 2.04939, 2.06388 ], [ 5.84027, 0.115892, -2.06772 ], [ -4.02045, 6.04951, -6.05996 ] ]

[ [ 0, 0, 0 ], [ 1.78192, 2.03508, 0.05943 ], [ 3.89941, 2.05079, -1.96459 ], [ -0.07494, 2.10652, -2.08873 ], [ 1.89257, 4.10834, -1.9931 ], [ 3.80692, 4.16534, -4.06576 ], [ -0.11901, 4.10644, -4.0707 ], ...

[ true, true, true ]

NiTi9

A9B

[ "Ni", "Ti" ]

[ 0.1, 0.9 ]

[ 28, 22, 22, 22, 22, 22, 22, 22, 22, 22 ]

10

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_832" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1017944633116944763823119

10179446331169447638231197078084709095438840327909112562557409526752161331628085941734689901880117536535891867404977030394814249694831990744503166525200795

2025-04-16T17:05:19

DS_dtjyh96dypuu_0

1

VASP

DFT

-73.206582

[ [ -0.028754, -0.103642, 0.000033 ], [ -0.061006, -0.020561, 0.148988 ], [ -0.161695, -0.116396, 0.084204 ], [ 0.111315, 0.007882, 0.014277 ], [ -0.055105, 0.034929, -0.119516 ], [ 0.054872, -0.034749, 0.119536 ], [ -...

[ [ -0.01432295272698564, 0.0016443255792139445, -0.003707893326413467 ], [ 0.0016443255792139445, -0.013292666815576091, -0.0006028049513778051 ], [ -0.003707893326413467, -0.0006028049513778051, -0.017453506459254906 ] ]

true

null

0.216295

0.141932

null

CO_6677313309061567535547740

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[ [ -3.55793, -0.025053, -3.52747 ], [ 0.073656, 5.36058, -1.78855 ], [ 5.38644, 0.043764, -1.78968 ] ]

[ [ 0.04503, 0.01877, -0.04286 ], [ -1.70529, 1.80677, -3.5603 ], [ 0.09852, 3.57286, -3.62297 ], [ 1.86163, 5.3332, -3.5367 ], [ 3.57049, 1.76849, -1.80774 ], [ 1.91437, 3.63895, -5.31093 ], [ -1.76321, 0.03047, ...

[ true, true, true ]

Ni10Ti2

Ni5Ti

A5B

[ "Ni", "Ti" ]

[ 0.8333333333333334, 0.16666666666666666 ]

[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 22, 22 ]

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_518" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4622879837375361990671626

4622879837375361990671626982516770467355800588309622968612447716108883009138989954697693404774351669654094479081203351230429064617794450700383647943438662

2025-04-17T18:48:22

DS_dtjyh96dypuu_0

1

VASP

DFT

-63.910877

[ [ -0.002043, -0.002673, -0.000114 ], [ -0.006658, -0.011934, -0.010574 ], [ -0.005316, 0.004939, -0.002004 ], [ 0.006834, 0.011909, 0.01047 ], [ 0.002137, 0.002243, 0.00059 ], [ 0.006117, -0.005314, 0.001945 ], [ -0....

[ [ -0.0019233210371409257, -0.00005548701612910216, -0.0001182141828442289 ], [ -0.00005548701612910216, -0.002033296427938989, -0.00015672429415092862 ], [ -0.0001182141828442289, -0.00015672429415092862, -0.0019426073003399053 ] ]

true

null

0.018609

0.011521

null

CO_5567351997522273620152034

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[ [ -1.251688, 1.422284, -4.598149 ], [ 4.390748, 4.215848, -1.579273 ], [ 3.025271, -2.464623, -3.083087 ] ]

[ [ 5.49013, 3.66969, -8.55269 ], [ 4.15965, -0.67, -4.16536 ], [ 2.89903, 2.9701, -2.97475 ], [ 4.63722, 4.1699, -4.87683 ], [ 2.06046, 1.2472, -5.08563 ], [ 3.76545, 2.46756, -6.82287 ], [ 0.84562, -0.65224, ...

[ true, true, true ]

Al5Ni7

A7B5

[ "Al", "Ni" ]

[ 0.4166666666666667, 0.5833333333333334 ]

[ 13, 13, 13, 13, 13, 28, 28, 28, 28, 28, 28, 28 ]

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_373", "train_1st_stage_390" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4620187646088201817716663

462018764608820181771666323309003821915309108826725199348812608755281743364785506644200176508246334820353099974280426840058184413317302954456216264136570

2025-04-16T21:28:46

DS_dtjyh96dypuu_0

1

VASP

DFT

-72.62645

[ [ -0.000073, -0.000087, 0.000563 ], [ -0.000035, 0.000069, 0.000437 ], [ 0.037616, -0.035738, -0.123859 ], [ -0.037463, 0.035753, 0.123389 ], [ 0.047533, 0.047721, 0.004034 ], [ 0.045971, -0.027116, -0.123227 ], [ -0...

[ [ -0.003873605393705667, 0.00030564670189450315, 0.003756327437230321 ], [ 0.00030564670189450315, -0.0034151665484095425, -0.0019547782431353776 ], [ 0.003756327437230321, -0.0019547782431353776, -0.025717763862654414 ] ]

true

null

0.576363

0.155626

null

CO_8984915967432615007214324

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[ [ 3.67321, 0.020616, 0.241239 ], [ 1.10066, -1.91772, 10.742 ], [ 0.025027, -3.68082, -0.045759 ] ]

[ [ 1.77691, -3.37814, 1.85548 ], [ 3.601, -1.52743, 1.99899 ], [ 0.04636, -3.36213, 0.07023 ], [ 3.50745, -3.39416, 3.64072 ], [ 3.23274, -3.41828, 7.2977 ], [ 1.86868, -1.51322, 0.21359 ], [ 1.66011, -1.56225, ...

[ 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

[ 1, 1, 1 ]

[ "train_2nd_stage_694", "train_2nd_stage_695" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4624733957816497951114759

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2025-04-16T20:13:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-69.739863

[ [ -0.000282, -0.0004, 0.001764 ], [ -0.000232, -0.000163, 0.005524 ], [ -0.000095, 0.000081, 0.000852 ], [ 0.000235, 0.000249, -0.00693 ], [ 0.000388, 0.00029, -0.002425 ], [ -0.000128, -0.00017, -0.001391 ], [ -0.00...

[ [ -0.000015853433179743475, 0.0000013731320076943167, 0.00000580460348707143 ], [ 0.0000013731320076943167, -0.000011921282430437022, 0.000005554943122036099 ], [ 0.00000580460348707143, 0.000005554943122036099, -0.00008500935429452998 ] ]

true

null

0.006938

0.002391

null

CO_5883950019004476832753800

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[ [ -0.003028, 2.816007, 0.078786 ], [ 2.815996, -0.003028, 0.078788 ], [ 2.035949, 2.035951, -22.49104 ] ]

[ [ 0.00753, 2.81191, 0.00923 ], [ 2.93695, 2.92241, -3.98018 ], [ 3.05042, 3.03594, -8.04773 ], [ 3.16396, 3.14937, -12.11533 ], [ 3.27746, 3.26278, -16.18348 ], [ 1.47375, 1.4591, -2.02233 ], [ 1.58723, 1.57277, ...

[ true, true, true ]

Al5Ti6

A6B5

[ "Al", "Ti" ]

[ 0.45454545454545453, 0.5454545454545454 ]

[ 13, 13, 13, 13, 13, 22, 22, 22, 22, 22, 22 ]

11

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_98" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4611015372157785678023368

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2025-04-16T17:16:57

DS_dtjyh96dypuu_0

1

VASP

DFT

-17.484453

[ [ 0.722606, 0.722656, 0 ], [ -0.000274, 0.000001, 0 ], [ -0.722869, -0.722675, 0 ], [ 0.000536, 0.000018, 0 ] ]

[ [ -0.006637158389372998, -0.009110293965412979, 0 ], [ -0.009110293965412979, -0.006644897860689092, 0 ], [ 0, 0, 0.0024677678781917225 ] ]

true

null

1.022154

0.51123

null

CO_6813223982341560259237751

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[ [ -1.393, 1.39303, 1.97002 ], [ 1.393, -1.39303, 1.97002 ], [ 5.81417, 5.81437, 0 ] ]

[ [ 4.03336, 6.78979, 1.97002 ], [ 1.48401, 1.45424, 1.97002 ], [ 1.96268, 4.71912, 1.97002 ], [ 4.39106, 4.36142, 1.97002 ] ]

[ true, true, true ]

Al3Ni

A3B

[ "Al", "Ni" ]

[ 0.75, 0.25 ]

[ 13, 13, 13, 28 ]

4

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_764" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4602670752194205126871055

4602670752194205126871055356351082611857489057612012910937461594630164055647271441720928475914002135403607701295141028353941780730944420186646085543195551

2025-04-16T18:21:24

DS_dtjyh96dypuu_0

1

VASP

DFT

-57.200686

[ [ -0.07615, -0.074921, -0.126182 ], [ 0.121168, 0.160529, 0.240576 ], [ -0.946095, -0.398152, -1.177231 ], [ -0.119836, 0.138759, 0.004165 ], [ 0.298077, 0.326647, 0.531113 ], [ -0.011143, -0.040814, -0.027235 ], [ -...

[ [ 0.10567998421763014, -0.0022288429088529113, -0.004082259043783945 ], [ -0.0022288429088529113, 0.0947819972083817, -0.012868056949742255 ], [ -0.004082259043783945, -0.012868056949742255, 0.09463706936647867 ] ]

true

null

1.865929

0.771587

null

CO_5292003221790734992450469

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8862444498439559370645585978952697397701051094285784351658629306948836904998497113161673818147631666104866019169782919262602683051154778615450523979629459

[ [ 2.42503, -2.35388, 0.241097 ], [ 1.9954, 1.83387, -2.17141 ], [ 6.73734, 5.10777, 4.93761 ] ]

[ [ 6.73551, 5.04436, 4.85555 ], [ 4.22789, -0.51307, 0.65054 ], [ 5.93326, 1.30633, 0.96925 ], [ 7.57551, 3.08366, 1.19601 ], [ 7.24686, 3.0102, 3.6107 ], [ 2.25027, -0.27199, -0.96556 ], [ 4.01003, 1.55461, -...

[ true, true, true ]

Al2Ni7Ti

A7B2C

[ "Al", "Ni", "Ti" ]

[ 0.2, 0.7, 0.1 ]

[ 13, 13, 28, 28, 28, 28, 28, 28, 28, 22 ]

10

3

[ 1, 1, 1 ]

[ "train_2nd_stage_722" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4621804056651476211516880

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2025-04-16T15:44:09

DS_dtjyh96dypuu_0

1

VASP

DFT

-31.747873

[ [ 0, -0.125856, 0.161039 ], [ 0, 0.12564, -0.161188 ], [ 0, -0.000174, 0.000029 ], [ 0, -0.000016, 0.000067 ], [ 0, -0.183453, -0.051866 ], [ 0, 0.183859, 0.05192 ] ]

[ [ -0.012075697366211374, 0, 0 ], [ 0, 0.007256316094660617, 0.0031469689012703387 ], [ 0, 0.0031469689012703387, 0.0070635782928533414 ] ]

true

null

0.204385

0.131782

null

CO_8000662397426194842452957

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8141062963999663651578324202816982915372920014499890423772598289813073981123352661450034752450816870680133556845131545731327147659536019604329490503783954

[ [ 1.50274, 4.36896, 0.02032 ], [ -1.50274, 4.36896, 0.02032 ], [ 0, 1.57301, 5.39778 ] ]

[ [ 0, 8.66885, 0.19723 ], [ 0, 3.19539, 2.25371 ], [ 0, 6.71863, 3.92436 ], [ 0, 5.93212, 1.22547 ], [ 0, 9.33464, 3.01224 ], [ 0, 4.10261, 4.83648 ] ]

[ 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_2nd_stage_205" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1018475610953529225836559

10184756109535292258365593756897874447686979976367064005282493666751830461473228831891245499746431919549194671589502431603531170085308826564540771351152066

2025-04-16T16:07:30

DS_dtjyh96dypuu_0

1

VASP

DFT

-57.752779

[ [ -0.007518, 0.007504, 0.007504 ], [ 0.009322, -0.009321, -0.009321 ], [ -0.003468, 0.003416, 0.003383 ], [ 0.002039, -0.002119, -0.002118 ], [ -0.005776, 0.005795, 0.005804 ], [ 0.004955, -0.004827, -0.004781 ], [ -...

[ [ -0.0028923777440255606, -0.00006959282675359833, -0.00007121561912632798 ], [ -0.00006959282675359833, -0.0028926274043905957, 0.00007077871348751614 ], [ -0.00007121561912632798, 0.00007077871348751614, -0.0028928146496643723 ] ]

true

null

0.042722

0.015755

null

CO_5957904601957686637288916

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3214811340872667777062505470700613272023694144262821755260250659682131492190639295676674638329558775336458369110427527647543489923051457380778724265450752

[ [ -2.941171, -2.941158, 0.000003 ], [ 0.000002, 2.941161, -2.94114 ], [ 4.575769, -4.575741, -4.575712 ] ]

[ [ -2.8986, -0.0358, -2.97318 ], [ 0.07475, -3.00917, -3.0054 ], [ -1.34515, -1.58928, -1.58547 ], [ -1.47866, -1.45584, -4.39325 ], [ 1.5939, -1.5871, -4.52448 ], [ 3.09939, -3.09256, -6.02992 ], [ 0.05873, -0.05...

[ true, true, true ]

Al2Ni4Ti3

A4B3C2

[ "Al", "Ni", "Ti" ]

[ 0.2222222222222222, 0.4444444444444444, 0.3333333333333333 ]

[ 13, 13, 28, 28, 28, 28, 22, 22, 22 ]

9

3

[ 1, 1, 1 ]

[ "train_1st_stage_334" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1058770279736421563830447

1058770279736421563830447776227502894038577541146370721235152917891856619881735471153148685067809993130966055803866952233782610595797846199133928305541182

2025-04-16T22:04:30

DS_dtjyh96dypuu_0

1

VASP

DFT

-80.236771

[ [ -0.000025, -0.000027, -0.000026 ], [ 0.010605, 0.010417, -0.010435 ], [ -0.010564, -0.010378, -0.010429 ], [ -0.010569, 0.010417, 0.010469 ], [ 0.010606, -0.010383, 0.010469 ], [ 0.010606, 0.010419, 0.010471 ], [ -...

[ [ 0.0028138595592219493, 0, 6.241509125883259e-8 ], [ 0, 0.002800877220240112, -6.241509125883259e-8 ], [ 6.241509125883259e-8, -6.241509125883259e-8, 0.0028104267292027134 ] ]

true

null

0.018185

0.009705

null

CO_7323965452230426032637059

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8290928807254576241705016016872608775062349738504025636026459284722136196485986205670507267668890548415086316604102547235117488669359777542357152480432374

[ [ 6.03621, 0, 0 ], [ 0, 6.03621, 0 ], [ 0, 0, 6.03621 ] ]

[ [ 3.01811, 3.01811, 3.01811 ], [ 4.69894, 4.69894, 1.33727 ], [ 1.33727, 1.33727, 1.33727 ], [ 1.33727, 4.69894, 4.69894 ], [ 4.69894, 1.33727, 4.69894 ], [ 4.69894, 4.69894, 4.69894 ], [ 1.33727, 1.33727, 4....

[ true, true, true ]

Al9Ni3Ti3

Al3NiTi

A3BC

[ "Al", "Ni", "Ti" ]

[ 0.6, 0.2, 0.2 ]

[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 28, 28, 28, 22, 22, 22 ]

15

3

[ 1, 1, 1 ]

[ "train_2nd_stage_181" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1058690429515577770202699

1058690429515577770202699352193967681773643177756610061763209175652644842349014666334286934945672414665399721995555219705602573476059517953400748530675454

2025-04-16T20:53:37

DS_dtjyh96dypuu_0

1

VASP

DFT

-75.700866

[ [ 0.000011, -0.000436, -0.000216 ], [ -0.000027, 0.035228, 0.039223 ], [ 0.000029, 0.118991, -0.168945 ], [ -0.000029, 0.037666, -0.034867 ], [ 0.000039, 0.169346, 0.117339 ], [ -0.000034, 0.000845, 0.000282 ], [ 0.0...

[ [ -0.02308353493607538, 6.241509125883259e-8, 6.241509125883259e-8 ], [ 6.241509125883259e-8, -0.011832715415940739, -4.36905638811828e-7 ], [ 6.241509125883259e-8, -4.36905638811828e-7, -0.011835024774317316 ] ]

true

null

0.207297

0.10369

null

CO_3215659043687313131552637

3215659043687313131552637607465447988904425011538545503734831212808308345147704076228045811319757776977839934305204491241038329864028050595731520871730834

1977456082906640812703821268686131636107049138188919591139503644404789346806497214870553136661878696041836312351677536104028685572178100569811614583808841

[ [ 3.80193, 0, 0 ], [ 0, 2.05625, -6.16875 ], [ 0, 6.16875, 2.05625 ] ]

[ [ 0, 0, 0 ], [ 1.90097, 2.05509, 0.00534 ], [ 0, 4.16507, 0.03847 ], [ 1.90097, 6.17409, 0.00116 ], [ 0, 2.01778, -2.00368 ], [ 1.90097, 4.1125, -2.05625 ], [ 0, 6.20722, -2.10882 ], [ 1.90097, 2....

[ true, true, true ]

NiTi9

A9B

[ "Ni", "Ti" ]

[ 0.1, 0.9 ]

[ 28, 22, 22, 22, 22, 22, 22, 22, 22, 22 ]

10

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_840" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1018918806189055729239623

10189188061890557292396238478898208079739120091191104614648028845618076368190715935605123340459328774541484326023431983569587110751178638721872957241229550

2025-04-16T17:10:24

DS_dtjyh96dypuu_0

1

VASP

DFT

-69.790314

[ [ -0.003287, -0.000596, 0.001962 ], [ 0.001666, 0.002702, 0.002029 ], [ 0.000177, -0.000676, -0.003595 ], [ 0.000837, -0.000025, -0.000973 ], [ -0.676927, -0.676623, -0.677397 ], [ 0.677077, 0.677137, 0.676705 ], [ -...

[ [ 0.08552920958962479, 0.000011671622065401691, 0.000022219772488144397 ], [ 0.000011671622065401691, 0.08553145653291011, 0.00002565260250738019 ], [ 0.000022219772488144397, 0.00002565260250738019, 0.0855285854387122 ] ]

true

null

1.172568

0.782057

null

CO_6716486187903646580495529

67164861879036465804955292632413255488239660659143515126418298442695372504318512112820389441431663145466050135875698790382025749513296147197712066528884

8113892693601836495026983830722958374250389169287959749956414192210768408829204438557089506712899195198847343467318503186664808812644114917368991789470439

[ [ 5.88561, 0, 0 ], [ 0, 5.88561, 0 ], [ 0, 0, 5.88561 ] ]

[ [ 0, 0, 0 ], [ 2.9428, 2.9428, 0 ], [ 2.9428, 0, 2.9428 ], [ 0, 2.9428, 2.9428 ], [ 2.26596, 2.26596, 2.26596 ], [ 3.61965, 3.61965, 3.61965 ], [ 5.20876, 0.67685, 3.61965 ], [ 0.67685, 5.20876, ...

[ true, true, true ]

Al4Ti8

AlTi2

A2B

[ "Al", "Ti" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 13, 13, 13, 13, 22, 22, 22, 22, 22, 22, 22, 22 ]

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2019" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4646843560611898234671259

4646843560611898234671259172505470813996434239473937923018363375872667497182710704213402850494326402335416959944538362970709868154778965861603497236242406

2025-04-16T15:18:37

DS_dtjyh96dypuu_0

1

VASP

DFT

-53.202947

[ [ 0.001443, -0.000053, -0.000022 ], [ -0.225883, -0.228431, 0.009461 ], [ 0.227819, 0.225981, -0.009476 ], [ 0.225851, -0.224496, -0.000041 ], [ -0.224766, 0.226613, -0.000041 ], [ 0.233316, 0.004367, -0.003487 ], [ ...

[ [ -0.008003861642667654, 0.00018156550047194398, 0.0002646399869374501 ], [ 0.00018156550047194398, -0.007996434246807854, 0.0002643903265724148 ], [ 0.0002646399869374501, 0.0002643903265724148, 0.010057442975265764 ] ]

true

null

0.321393

0.246975

null

CO_3854287197294444615653749

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[ [ 8.59809, -0.001073, -0.137021 ], [ -0.001074, 8.59809, -0.137021 ], [ 4.3298, 4.3298, 1.82584 ] ]

[ [ 0, 0, 0 ], [ 2.87045, 2.87045, -0.09149 ], [ 10.0564, 10.0564, 1.64329 ], [ 5.7269, 2.87009, -0.13702 ], [ 2.87009, 5.72693, -0.13702 ], [ 7.07178, 4.32946, 1.78213 ], [ 5.85504, 8.59736, -0.23034 ], [ ...

[ true, true, true ]

Al5Ti4

A5B4

[ "Al", "Ti" ]

[ 0.5555555555555556, 0.4444444444444444 ]

[ 13, 13, 13, 13, 13, 22, 22, 22, 22 ]

9

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_116" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4647483371643203313511332

4647483371643203313511332175774300084076348034689187490763561915518262956576243371703342047029680012986758462254687951527446368008907096954161837536373279

2025-04-16T15:14:06

DS_dtjyh96dypuu_0

1

VASP

DFT

13.431771

[ [ 24.85544, -0.000001, 14.383993 ], [ -24.848638, 0.000001, -14.378029 ], [ -24.851412, 0.000001, 14.380846 ], [ 24.852529, 0, -14.381018 ], [ -26.440101, 0.000001, 15.028835 ], [ 26.440046, 0.000001, -15.02868 ], [ ...

[ [ 0.6194381362926451, 0, -0.000001997282920282643 ], [ 0, -0.06618458828031851, 0 ], [ -0.000001997282920282643, 0, 1.1006849538969379 ] ]

true

null

37.369861

32.164784

null

CO_2766957110515284200148250

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12123328986001238164877565858909870391147544508952456212734831760422987037808538474147688370843779300741976071717303241819841051640824671331206577764696352

[ [ 4.0091, 0, 0 ], [ 0, 4.78194, 0 ], [ 0, 0, 9.35736 ] ]

[ [ 2.8642, 3.58645, 8.78716 ], [ 1.1449, 1.19548, 0.5702 ], [ 1.1449, 1.19548, 4.10848 ], [ 2.8642, 3.58645, 5.24888 ], [ 1.83681, 3.58645, 5.89627 ], [ 2.17229, 1.19548, 3.46109 ], [ 2.17229, 1.19548, 1.21759...

[ 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

[ 1, 1, 1 ]

[ "train_1st_stage_2309" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1060055040484028180255729

10600550404840281802557294483218464515247554034806993645686073044361335522318723887150499524271170034496208990184926619003158829214832752771349350103849149

2025-04-16T18:11:19

DS_dtjyh96dypuu_0

1

VASP

DFT

-31.842645

[ [ 0.000001, 0.006971, -0.000029 ], [ 0.000001, -0.352075, -0.000035 ], [ 0, -0.007298, 0.00003 ], [ 0, 0.352629, 0.000037 ], [ 0, 0.388362, -0.000039 ], [ -0.000003, -0.388589, 0.000037 ] ]

[ [ -0.02974079098483372, 0, 0 ], [ 0, -0.023269968813665515, -3.120754562941629e-7 ], [ 0, -3.120754562941629e-7, -0.002732220619855396 ] ]

true

null

0.388589

0.249321

null

CO_5384834014428573478617296

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11299303719594240528945315078461136337326316006793699041039041536041179894947261215326964044355428094244468508124237484144944007528569336908909291543876366

[ [ -1.4706, 7.08589, 0 ], [ -1.4706, -7.08589, 0 ], [ 0, 0, 4.47937 ] ]

[ [ -1.4706, -6.86146, 0 ], [ -1.4706, -2.13633, 0 ], [ -1.4706, 0.5629, 2.23968 ], [ -1.4706, -4.16224, 2.23968 ], [ -1.4706, 2.54052, 0 ], [ -1.4706, 5.33269, 2.23968 ] ]

[ 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_2nd_stage_603" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1019340087321272869750044

10193400873212728697500443912772426926087430873156620978506053690520982979215732735667498620791357026257689608063572212717725116684940284935281502226098242

2025-04-16T20:19:02

DS_dtjyh96dypuu_0

1

VASP

DFT

-84.681252

[ [ -0.121744, 0.00216, -0.000848 ], [ 0.12253, -0.000976, 0.000981 ], [ -0.213112, -0.005128, 0.023584 ], [ 0.213653, 0.005209, -0.022966 ], [ -0.212155, 0.011998, -0.029557 ], [ 0.210971, -0.012762, 0.028612 ], [ 0.0...

[ [ 0.002018504051310646, -0.00017501191588976654, 0.0000743363736892696 ], [ -0.00017501191588976654, -0.0045937507166500776, 0.0014266217409031362 ], [ 0.0000743363736892696, 0.0014266217409031362, 0.002837826954265341 ] ]

true

null

0.497765

0.229757

null

CO_1292616704785333134331181

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9975217633105849156554137458717843455492234817123056066999347881428805347408330697981691895608679797834181823763034332007882217605145224200677247739446936

[ [ -4.44229, 4.14536, 2.47852 ], [ 4.36243, -4.56491, 2.45931 ], [ 4.59852, 4.39876, -2.3285 ] ]

[ [ 0.34083, -0.10989, 1.24078 ], [ 4.1816, 4.09241, 1.37073 ], [ 1.82302, 5.30741, 0.58963 ], [ 2.69939, -1.32489, 2.02187 ], [ 1.75782, 2.96609, 2.08202 ], [ 2.76459, 1.01647, 0.5295 ], [ -0.27627, 4.17506, 1...

[ true, true, true ]

Al6Ni10

Al3Ni5

A5B3

[ "Al", "Ni" ]

[ 0.375, 0.625 ]

[ 13, 13, 13, 13, 13, 13, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]

16

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_120" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4627554755182542860270904

4627554755182542860270904378253433766994352604563728018655522226908407809629164909855081437185229139650981102946304845156198989275409732852044196817008415

2025-04-16T18:48:00

DS_dtjyh96dypuu_0

1

VASP

DFT

-93.669596

[ [ 0.000017, 0.000057, 0.000043 ], [ 0.000016, 0.000058, -0.000069 ], [ -0.29952, 0.000038, 0.000076 ], [ 0.149961, -0.259725, 0.000072 ], [ 0.149673, 0.259564, 0.000072 ], [ 0.299804, -0.000053, -0.000077 ], [ -0.149...

[ [ 0.004546377662384624, -0.000001622792372729647, 1.2483018251766518e-7 ], [ -0.000001622792372729647, 0.004549373586765048, -4.36905638811828e-7 ], [ 1.2483018251766518e-7, -4.36905638811828e-7, -0.04331083046596407 ] ]

true

null

0.299909

0.151448

null

CO_6107280103760459421697741

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11936680977104340856318528660601040721722839224894681070847591131694305680842852298208566888937406447156799124891258380496441254408443473094180247233127915

[ [ 7.11663, 0, 0 ], [ -3.55832, 6.16319, 0 ], [ 0, 0, 4.95767 ] ]

[ [ 0, 0, 0 ], [ 0, 0, 2.47884 ], [ 4.54658, 0, 1.23942 ], [ 4.84334, 3.93745, 1.23942 ], [ 1.28503, 2.22573, 1.23942 ], [ 2.57006, 0, 3.71825 ], [ 5.8316, 2.22573, 3.71825 ], [ 2.27329, 3.93745, ...

[ true, true, true ]

Al8Ni10

Al4Ni5

A5B4

[ "Al", "Ni" ]

[ 0.4444444444444444, 0.5555555555555556 ]

[ 13, 13, 13, 13, 13, 13, 13, 13, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]

18

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_312" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4633686958712797280498680

4633686958712797280498680932140556930671924197511220403764781650167028700792590384321521239893253098388916637702985659779142133463434125000081590323473040

2025-04-16T21:44:51

DS_dtjyh96dypuu_0

1

VASP

DFT

-15.429114

[ [ -0.000314, -0.000033, 0.000002 ], [ 0.000314, 0.000033, -0.000002 ] ]

[ [ 0.0026968936782028967, -0.00003089547017312213, -1.2483018251766518e-7 ], [ -0.00003089547017312213, 0.002670055188961599, -6.241509125883259e-8 ], [ -1.2483018251766518e-7, -6.241509125883259e-8, 0.002332701620707609 ] ]

true

null

0.000316

null

CO_9887072963099498374089641

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[ [ 2.78211, 0.250045, 0 ], [ -1.16258, 2.53967, 0 ], [ 0, 0, 4.56116 ] ]

[ [ -0.79629, 2.35231, 0 ], [ 1.17611, 1.20737, 2.28058 ] ]

[ true, true, true ]

Ti2

Ti

A

[ "Ti" ]

[ 1 ]

[ 22, 22 ]

2

1

3

[ 1, 1, 1 ]

[ "train_1st_stage_2085" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4630761444742569143084960

4630761444742569143084960367881809153588698250964211235170228920387662355925615379918126916223839550803977809131186192328101328369171861785944731837629605

2025-04-16T22:04:30

DS_dtjyh96dypuu_0

1

VASP

DFT

-62.119617

[ [ -0.000152, 0.000045, 0.000136 ], [ 0.189648, -0.00004, -0.153046 ], [ -0.189631, -0.000042, 0.153076 ], [ -0.163403, -0.000028, 0.1378 ], [ 0.014877, 0.000023, -0.001707 ], [ -0.014764, 0.000024, 0.001648 ], [ 0.16...

[ [ -0.012580822699769107, 0, 0.0022884493210050963 ], [ 0, 0.004825560365585383, 0 ], [ 0.0022884493210050963, 0, -0.011591231427860317 ] ]

true

null

0.243705

0.138259

null

CO_9961416172501131263323869

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12986525548461788270662054028360322399171683693797142811536012648431520721634262824821178879970352408653751990960568467765460903789036815246740175970616946

[ [ 0, 4.17239, 0 ], [ 4.4981, 0, -6.66233 ], [ -2.71127, 0, -3.10917 ] ]

[ [ 0, 0, 0 ], [ 0.89991, 2.0862, -6.2616 ], [ 0.88691, 2.0862, -3.5099 ], [ -1.63709, 2.0862, -4.04516 ], [ 1.97375, 0, -7.19819 ], [ -0.18692, 0, -2.57331 ], [ 3.42392, 2.0862, -5.72634 ], [ -0.51466,...

[ true, true, true ]

Al3Ni4Ti3

A4B3C3

[ "Al", "Ni", "Ti" ]

[ 0.3, 0.4, 0.3 ]

[ 13, 13, 13, 28, 28, 28, 28, 22, 22, 22 ]

10

3

[ 1, 1, 1 ]

[ "train_1st_stage_781" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4630602282400305082127190

463060228240030508212719016931908987609914099906472939721548084457415440965914379718890266353525141314344023036855274038003884907062691290316026360959651

2025-04-16T16:31:58

DS_dtjyh96dypuu_0

1

VASP

DFT

-64.83681

[ [ -0.085241, -0.188789, 0.062781 ], [ 0.154451, 0.048534, 0.051925 ], [ -0.075047, -0.170069, 0.056509 ], [ 0.0751, 0.169797, -0.056433 ], [ 0.085585, -0.106858, 0.101881 ], [ -0.15424, -0.048453, -0.05177 ], [ 0.085...

[ [ -0.01360561608314788, 0.006150695168101657, 0.009950900414486936 ], [ 0.006150695168101657, -0.010194631345852677, -0.001610808675207951 ], [ 0.009950900414486936, -0.001610808675207951, 0.001651066409069898 ] ]

true

null

0.330641

0.20819

null

CO_1307150743201476064325850

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[ [ -4.33852, 2.09289, 0.33561 ], [ -4.54708, -7.58589, 4.96106 ], [ -1.26531, 1.97756, 4.18384 ] ]

[ [ -8.4303, -4.94331, 5.94122 ], [ -3.91573, 1.9814, 4.1192 ], [ -3.92946, -0.88235, 4.06444 ], [ -6.38336, -0.45941, 4.44089 ], [ -4.003, -4.00811, 5.60539 ], [ -6.3971, -3.32314, 4.38612 ], [ -6.42957, -3.98431,...

[ 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_1122" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4637424168659645526834428

463742416865964552683442838936256123017355759627474091270433110979568543336435739365925457305205152984316342272742655291454009149792591931787860320873375

2025-04-16T17:38:31

DS_dtjyh96dypuu_0

1

VASP

DFT

-23.8313

[ [ 0.35741, -0.178607, 0.000526 ], [ 0.178081, 0.356592, 0.002115 ], [ -0.357412, 0.178585, -0.000502 ], [ -0.178095, -0.356537, -0.002131 ], [ 0.000017, -0.000034, -0.000007 ] ]

[ [ 0.0009545764057125854, -0.00002827403634025116, -0.000023343244130803382 ], [ -0.00002827403634025116, 0.0009055805590744019, -0.00004194294132593549 ], [ -0.000023343244130803382, -0.00004194294132593549, 0.008883040618139569 ] ]

true

null

0.399553

0.319255

null

CO_1212124483522415377353422

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[ [ 6.46564, -0.000047, 0.021001 ], [ -0.000072, 6.46559, 0.020993 ], [ 3.22644, 3.22643, 1.9733 ] ]

[ [ 1.27483, 2.57547, 0.01251 ], [ 3.89013, 1.27481, 0.01678 ], [ 8.41718, 7.1165, 2.00278 ], [ 2.57544, 5.19072, 0.02522 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Al4Ti

A4B

[ "Al", "Ti" ]

[ 0.8, 0.2 ]

[ 13, 13, 13, 13, 22 ]

5

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_3" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4657712958175637785063337

4657712958175637785063337085919856366489953357376622270890728668650321762525984956035667365732886306935051931462834597238064245544505464987798603793403254

2025-04-16T19:05:49

DS_dtjyh96dypuu_0

1

VASP

DFT

-42.2759

[ [ 0.442192, -0.020474, 0.06817 ], [ -0.463633, -0.003579, -0.047203 ], [ -0.19924, -0.723215, 0.694543 ], [ 1.789475, -0.170397, 0.291851 ], [ -1.7847, 0.190171, -0.315268 ], [ 0.215907, 0.727493, -0.692094 ] ]

[ [ 0.018541963235717687, -0.0024991626690949154, 0.0011896940544846078 ], [ -0.0024991626690949154, 0.026451578090584505, 0.010659374115365945 ], [ 0.0011896940544846078, 0.010659374115365945, 0.028679359942886017 ] ]

true

null

1.822282

1.101116

null

CO_6875247581532799979882130

6875247581532799979882130659806717838657015232284643014951178619141661789096093405133762631246740470322812036302965973867287050733358327142269947524965864

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[ [ -0.023576, 1.85933, 1.92903 ], [ 6.14321, 2.25032, -0.176631 ], [ 0.202541, 3.77748, -3.69926 ] ]

[ [ 6.17899, 7.74016, -1.85388 ], [ 2.32279, 2.15936, -0.13159 ], [ 4.19487, 4.02204, -0.10122 ], [ 0.09105, 3.60128, 0.2038 ], [ 2.2603, 4.03528, -2.00702 ], [ 4.30036, 5.8701, -1.88207 ] ]

[ 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_2218" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4655984601552745989576467

465598460155274598957646775935404183048693448694211265601142425204823192715957239242174911014550196205020389914313221743055293193005025421755725234363937

2025-04-16T16:45:25

DS_dtjyh96dypuu_0

1

VASP

DFT

-46.402916

[ [ 0.000019, -0.000001, 0.000019 ], [ 0.000118, -0.00016, -0.000013 ], [ 0.000022, 0.00003, -0.000068 ], [ 0.000015, 0.000017, -0.000036 ], [ -0.000021, -0.000027, 0.000037 ], [ 0.000095, 0.000051, 0.000069 ], [ 0, ...

[ [ 0.10917785076195764, -0.000013169584255613674, 0.000001185886733917819 ], [ -0.000013169584255613674, 0.10884249447662395, -0.000030708224899345625 ], [ 0.000001185886733917819, -0.000030708224899345625, 0.10883993545788231 ] ]

true

null

0.000255

0.000101

null

CO_1221468860145348674107266

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[ [ 3.4024, 0.000001, 3.4024 ], [ -0.000006, 3.4024, -3.4024 ], [ 0.000003, 3.4024, 3.4024 ] ]

[ [ 0.03006, 3.4024, 3.4024 ], [ 1.73125, 5.10361, 3.4024 ], [ 1.73126, 3.4024, 5.1036 ], [ 0.03006, 5.1036, 1.7012 ], [ 0.03006, 1.7012, 1.7012 ], [ 1.73125, 3.4024, 1.7012 ], [ 1.73126, 1.7012, 3.4024 ], ...

[ true, true, true ]

Ni7Ti

A7B

[ "Ni", "Ti" ]

[ 0.875, 0.125 ]

[ 28, 28, 28, 28, 28, 28, 28, 22 ]

8

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_806" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4660325928019804896163548

4660325928019804896163548736371833036426439947269189280361847505490310316682656382908728935286002669610735218171028590986072843346559017418224246917454436

2025-04-16T18:47:34

DS_dtjyh96dypuu_0

1

VASP

DFT

-24.748631

[ [ -0.014247, 0.004871, -0.000032 ], [ 0.013582, -0.004664, 0.000043 ], [ -0.000059, 0.00003, -0.000018 ], [ -0.02533, -0.001995, -0.000025 ], [ 0.026055, 0.001758, 0.000032 ] ]

[ [ -0.001117230133533103, 0.000048246865543077585, 8.73811277623656e-7 ], [ 0.000048246865543077585, -0.0008404816188914395, 6.241509125883258e-7 ], [ 8.73811277623656e-7, 6.241509125883258e-7, -0.0008293093175561084 ] ]

true

null

0.026114

0.016202

null

CO_8985480038533164073508645

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1372222876128184000024002913072256550125078915518397623662331400769585056317360332811582959697343557366666228281342444650091221762092384957569385997849326

[ [ 0.171403, 2.11445, 2.122 ], [ 7.28554, 1.54085, -0.000052 ], [ 0.17136, 2.11442, -2.12199 ] ]

[ [ 7.15654, 1.53582, 0.00202 ], [ 1.7562, 1.97214, 0.00205 ], [ 4.45634, 1.754, 0.00204 ], [ 3.17559, 3.98592, 0.00204 ], [ 6.07959, 3.75112, 0.00203 ] ]

[ true, true, true ]

Al3Ni2

A3B2

[ "Al", "Ni" ]

[ 0.6, 0.4 ]

[ 13, 13, 13, 28, 28 ]

5

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_52" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4654871962930840515025730

4654871962930840515025730448635418419935728963780515584566960623893876362405424657186212895163747426757959367623337406690054149688494936982789005643935894

2025-04-16T16:28:27

DS_dtjyh96dypuu_0

1

VASP

DFT

-49.324169

[ [ -1.394561, 3.366872, 5.495186 ], [ -1.01235, 2.839856, -5.543049 ], [ 21.283983, -27.10613, -0.024062 ], [ 1.540422, 0.037152, 0.672345 ], [ 1.628734, -0.013757, -0.533107 ], [ 0.222222, -1.851609, -0.651766 ], [ 1...

[ [ 0.4958344727333073, -0.1262328368635249, 0.00036519069895542944 ], [ -0.1262328368635249, 0.43662083875041396, -0.0030339975860918513 ], [ 0.00036519069895542944, -0.0030339975860918513, 0.322509886420632 ] ]

true

null

35.150807

9.887242

null

CO_1130286769829440548283737

11302867698294405482837371870220457140510788762511298397779938328944549803860768084366318687965603270748744947476081883363332390415842469776731756499447826

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[ [ 2.56356, 0.09396, 3.77757 ], [ -1.14888, 6.20864, -0.00194 ], [ -2.56069, -0.099076, 3.77119 ] ]

[ [ -2.45116, 0.14061, 3.62741 ], [ 0.10689, 0.2542, 3.91818 ], [ -1.45116, 4.97947, 5.65216 ], [ -1.35388, 2.19777, 3.57116 ], [ 1.20348, 2.29385, 3.9732 ], [ 0.17848, 4.62593, 3.98372 ], [ -2.42334, 4.5439, 3...

[ true, true, true ]

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

[ 1, 1, 1 ]

[ "train_1st_stage_1902", "train_1st_stage_1702", "train_1st_stage_1302", "train_1st_stage_1502" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4656879673268969667569228

4656879673268969667569228955294254466528891723623197350322021591781849101031897040650085494711675070352115878068933589781107457837116549356993514249539455

2025-04-16T21:23:51

DS_dtjyh96dypuu_0

1

VASP

DFT

-62.208403

[ [ -0.000701, 0.000182, 0.000679 ], [ 0.002599, -0.00036, -0.002656 ], [ -0.001909, 0.000343, 0.001764 ], [ 0.004726, -0.000578, -0.004648 ], [ -0.004585, 0.000622, 0.004623 ], [ -0.001115, 0.000042, 0.001214 ], [ 0.0...

[ [ -0.0011248447746666807, -0.000020971470662967747, -0.00012027388085577037 ], [ -0.000020971470662967747, -0.0012581009945042882, 0.00002128354611926191 ], [ -0.00012027388085577037, 0.00002128354611926191, -0.0011250320199404573 ] ]

true

null

0.006654

0.003118

null

CO_1665980998015595300573907

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12932861419853671140282067587651007249280343648243571804525815730631084148990671053102462666132717595300171611914851687987520755400938534581246880168526767

[ [ 0.329196, 4.074377, -0.329194 ], [ 2.876326, 0.000003, 2.876328 ], [ 5.851328, 1.118034, -5.851342 ] ]

[ [ 5.85645, 1.13353, -5.84467 ], [ 3.74682, 1.70702, -0.85868 ], [ 5.32009, 3.51645, -2.43196 ], [ 1.29059, 1.87161, -1.27881 ], [ 4.90003, 3.3516, -4.88829 ], [ 2.77747, 3.92745, 0.11066 ], [ 6.28959, 1.29628, ...

[ true, true, true ]

Al3Ni4Ti3

A4B3C3

[ "Al", "Ni", "Ti" ]

[ 0.3, 0.4, 0.3 ]

[ 13, 13, 13, 28, 28, 28, 28, 22, 22, 22 ]

10

3

[ 1, 1, 1 ]

[ "train_1st_stage_77" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1020261763998851698070944

10202617639988516980709440941222848726214340308127512233958632278665387446266025210527972985922369154483994856390517961150512437021455403035761653326754405

2025-04-16T18:55:10

DS_dtjyh96dypuu_0

1

VASP

DFT

-73.568473

[ [ 0.09558, 0.031165, 0 ], [ 0.073933, 0.068001, 0 ], [ 0.065557, 0.041931, 0 ], [ -0.04434, -0.02651, 0 ], [ 0.067558, 0.035226, 0 ], [ -0.068459, -0.034557, 0 ], [ 0.044655, 0.025587, -0.000001 ], [ ...

[ [ -0.0021442080451059345, 0.0028267170680212686, 0 ], [ 0.0028267170680212686, -0.00541057701595442, 0 ], [ 0, 0, -0.003007720832671883 ] ]

true

null

0.100959

0.071011

null

CO_1306539181374124873333230

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[ [ 0, 0, 4.09856 ], [ 3.79704, 2.19222, 0 ], [ -3.80971, 6.59861, 0 ] ]

[ [ -3.77142, 6.5595, 0 ], [ -1.28462, 2.25225, 0 ], [ 0.01181, 4.39375, 0 ], [ 1.18831, 6.5515, 0 ], [ -1.26861, 6.6115, 0 ], [ -2.55165, 7.3128, 2.04928 ], [ 2.59818, 2.96642, 2.04928 ], [ -0.02237, ...

[ true, true, true ]

Ni10Ti2

Ni5Ti

A5B

[ "Ni", "Ti" ]

[ 0.8333333333333334, 0.16666666666666666 ]

[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 22, 22 ]

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_842" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4664805865095677939952000

4664805865095677939952000609957153682856325345644400770533261238373902410576938117120915021844537138647694111253905930696807086670576118045743438219888214

2025-04-16T21:31:28

DS_dtjyh96dypuu_0

1

VASP

DFT

-57.977105

[ [ -0.033668, 0.033616, -0.157331 ], [ -0.000774, 0.000779, -0.000157 ], [ 0.032503, -0.032493, 0.158035 ], [ -0.111066, 0.111077, 0.045025 ], [ 0.00044, -0.000433, -0.000317 ], [ 0.111014, -0.111008, -0.045485 ], [ 0...

[ [ -0.005196430837845365, -0.0022686637370760467, 0.0000033079998367181266 ], [ -0.0022686637370760467, -0.005196306007662847, -0.000003432830019235792 ], [ 0.0000033079998367181266, -0.000003432830019235792, -0.002920526950183294 ] ]

true

null

0.164582

0.119922

null

CO_1012164860068765783098038

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[ [ -2.82538, -2.82538, 0 ], [ -1.41291, 1.41291, -6.00121 ], [ 4.2435, -4.2435, -1.99816 ] ]

[ [ 0.01593, -5.66668, -7.91311 ], [ -1.41221, -1.41317, -2.00018 ], [ -0.00977, 0.00977, -4.08662 ], [ 1.47581, -1.47581, -2.01467 ], [ 1.41577, -1.41577, -5.99987 ], [ 2.76864, -2.76864, -3.98385 ], [ -1.45645, -...

[ true, true, true ]

Al6Ti4

Al3Ti2

A3B2

[ "Al", "Ti" ]

[ 0.6, 0.4 ]

[ 13, 13, 13, 13, 13, 13, 22, 22, 22, 22 ]

10

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_895" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4664499900487504479793332

4664499900487504479793332000473307736220750553767694341424018774775668966524296834770766348477743591584182443137575663463651838823374505837664941142091810

2025-04-17T18:37:27

DS_dtjyh96dypuu_0

1

VASP

DFT

-80.701552

[ [ -0.054932, 0.000016, -0.499884 ], [ 0.056144, -0.000017, -0.500791 ], [ -0.05621, 0.000015, 0.50032 ], [ 0.056868, -0.000018, 0.499179 ], [ 0.081689, 0.000026, -0.189607 ], [ -0.080295, -0.000017, -0.186962 ], [ 0....

[ [ -0.0028312733696831635, -1.8724527377649775e-7, -0.00003913426221928803 ], [ -1.8724527377649775e-7, -0.03480003345209218, -6.241509125883259e-8 ], [ -0.00003913426221928803, -6.241509125883259e-8, 0.006638968427019503 ] ]

true

null

0.503928

0.339386

null

CO_3187619868510474530177842

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[ [ 5.83826, 0, 0 ], [ 0, 3.84933, 0 ], [ 0.000001, 0, 8.75163 ] ]

[ [ 3.7114, 0.96233, 5.19152 ], [ 5.046, 2.887, 0.81571 ], [ 0.79227, 0.96233, 7.93593 ], [ 2.12687, 2.887, 3.56011 ], [ 0.66378, 0.96233, 2.13482 ], [ 2.25535, 2.887, 6.51064 ], [ 3.58291, 0.96233, 2.24099 ]...

[ true, true, true ]

Al4Ti8

AlTi2

A2B

[ "Al", "Ti" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 13, 13, 13, 13, 22, 22, 22, 22, 22, 22, 22, 22 ]

12

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_487" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1060986954242313059651791

10609869542423130596517914877112784117120518415211857248582316533472118374276149288002485044567471414440958954231956394887907664612354420874255122221163398

2025-04-16T21:26:02

DS_dtjyh96dypuu_0

1

VASP

DFT

-57.114

[ [ -0.129519, -0.119834, -0.140978 ], [ -0.027845, -0.027151, 0.027365 ], [ 0.111621, 0.105288, 0.043741 ], [ 0.022167, 0.019089, 0.090045 ], [ 0.065756, 0.064996, -0.039125 ], [ 0.094184, 0.084166, 0.234793 ], [ -0.0...

[ [ 0.0003799830755837727, 0.002556959043600594, -0.0000714652794913633 ], [ 0.002556959043600594, 0.00011871350357429956, -0.00009218708978929573 ], [ -0.0000714652794913633, -0.00009218708978929573, 0.0020878472176992084 ] ]

true

null

0.43052

0.203842

null

CO_1271103489681877700615912

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[ [ 2.65927, -2.78953, -0.065389 ], [ -3.46339, -3.13834, -6.96904 ], [ 0.673854, 3.36418, -2.50461 ] ]

[ [ -3.42139, -3.09734, -7.01013 ], [ 1.05932, -1.60366, -2.11556 ], [ 0.43332, -2.12039, -5.52898 ], [ 0.90683, 0.91916, -2.333 ], [ 1.95811, -0.69811, -4.19339 ], [ -0.60044, -0.48246, -3.83772 ], [ 0.22263, 0.35...

[ true, true, true ]

Al3Ni6Ti

A6B3C

[ "Al", "Ni", "Ti" ]

[ 0.3, 0.6, 0.1 ]

[ 13, 13, 13, 28, 28, 28, 28, 28, 28, 22 ]

10

3

[ 1, 1, 1 ]

[ "train_1st_stage_633" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1061348998813362545640449

10613489988133625456404493949915804750559811310691439190831807056697884766095537067630905168018438707512212264454168444679672544125087025197913435116514544

2025-04-16T21:13:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-10.060696

[ [ 1.792787, 1.934679, 0.433677 ], [ 2.592438, 0.454537, -0.340348 ], [ -1.097295, -5.879612, -0.053152 ], [ -1.831306, -5.118282, 0.03982 ], [ 0.804357, 4.468261, 0.582468 ], [ 0.980427, 4.028633, -0.626886 ], [ -12....

[ [ 1.8610253459516715, 0.35488191040766437, 0.0004105664703006007 ], [ 0.35488191040766437, 1.0255748203213326, 0.0026124460597296965 ], [ 0.0004105664703006007, 0.0026124460597296965, 0.47724139153784867 ] ]

true

null

21.022186

11.327559

null

CO_1037173981820149953481318

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[ [ 2.82116, 0.806697, 0.003758 ], [ -0.008545, 4.05141, 4.27724 ], [ 0.006108, -4.07166, 4.2955 ] ]

[ [ 2.67067, 4.7862, 4.26371 ], [ 2.64499, 0.75945, 4.3088 ], [ 0.8443, -2.42306, 4.27945 ], [ 0.84819, 1.62901, 4.28542 ], [ 1.81965, -0.92256, 4.28294 ], [ 1.80702, 3.14424, 4.3072 ], [ 2.46248, 1.6836, 2.149...

[ 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

[ 1, 1, 1 ]

[ "train_1st_stage_1649", "train_1st_stage_1249", "train_1st_stage_1449", "train_1st_stage_1849" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1020362084090190544888948

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2025-04-16T16:28:13

DS_dtjyh96dypuu_0

1

VASP

DFT

-44.407939

[ [ 0.000039, -0.000016, 4.35493 ], [ 0.00004, 0.000071, -4.354748 ], [ -0.000002, 0.00002, -0.506822 ], [ 0, 0.000035, 0.506698 ], [ 0.000041, -0.000063, -0.000049 ], [ 0.00005, -0.00005, -0.000081 ], [ -0.000082, ...

[ [ 0.13050677265256475, -6.241509125883259e-8, -1.2483018251766518e-7 ], [ -6.241509125883259e-8, 0.05907600870666756, -0.0000024341885590944705 ], [ -1.2483018251766518e-7, -0.0000024341885590944705, 0.03989560150246327 ] ]

true

null

4.35493

1.22878

null

CO_7140466266403393836566829

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[ [ 3.82667, 0, 0 ], [ 0, 4.86693, 0 ], [ 0, 0, 6.64085 ] ]

[ [ 1.91333, 1.21673, 2.28445 ], [ 1.91333, 3.6502, 4.3564 ], [ 0, 1.21673, 4.76548 ], [ 0, 3.6502, 1.87538 ], [ 1.91333, 0, 0 ], [ 1.91333, 2.43347, 0 ], [ 0, 1.21673, 0.73979 ], [ 0, 3.6502, 5...

[ 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

[ 1, 1, 1 ]

[ "train_1st_stage_2291" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1020422649749147282888212

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2025-04-16T17:08:25

DS_dtjyh96dypuu_0

1

VASP

DFT

6.278135

[ [ -0.103633, -13.315212, -24.226168 ], [ -0.735293, -4.160948, 6.326426 ], [ 7.272795, 13.984915, 0.341164 ], [ -5.04493, -6.899441, 8.453435 ], [ -1.862079, 0.077014, -1.428061 ], [ -5.52796, -35.669667, -22.242949 ], [...

[ [ 1.5012950936701122, -0.006708498838681844, -0.020661891810323938 ], [ -0.006708498838681844, 1.411320556450851, 0.2156663600717547 ], [ -0.020661891810323938, 0.2156663600717547, 1.3748253915352602 ] ]

true

null

49.100272

16.962906

null

CO_1142397630553661465940605

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[ [ 3.00134, -0.371645, -0.055206 ], [ -0.941388, 4.84611, 2.63896 ], [ 1.03229, -5.36075, 2.76534 ] ]

[ [ 0.18368, 0.50148, 0.32982 ], [ 2.902, -2.32601, 3.97316 ], [ 0.04425, -0.04948, 2.76761 ], [ 2.84376, -3.58725, 2.37841 ], [ 1.77269, 1.47685, 2.69418 ], [ 1.51928, -1.69727, 2.99866 ], [ 0.26214, 3.40698, ...

[ true, true, true ]

Al2Ni7Ti3

A7B3C2

[ "Al", "Ni", "Ti" ]

[ 0.16666666666666666, 0.5833333333333334, 0.25 ]

[ 13, 13, 28, 28, 28, 28, 28, 28, 28, 22, 22, 22 ]

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1639", "train_1st_stage_1439", "train_1st_stage_1239", "train_1st_stage_1839" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1020441491983708041535271

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2025-04-16T16:56:02

DS_dtjyh96dypuu_0

1

VASP

DFT

-84.924264

[ [ -0.082465, 0.334196, 0.145995 ], [ 0.129368, -0.357529, -0.135015 ], [ -0.12859, -0.359706, 0.123533 ], [ 0.101491, 0.341674, -0.141979 ], [ -0.654297, -0.044236, 0.659219 ], [ -0.999499, -0.187174, 0.947737 ], [ -...

[ [ 0.04034661295189959, 0.000045563016618947786, 0.010423694730772594 ], [ 0.000045563016618947786, 0.0036422326504091753, -0.00014436610608167976 ], [ 0.010423694730772594, -0.00014436610608167976, 0.03906260969452289 ] ]

true

null

1.417284

0.905902

null

CO_1453361223844248007845339

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[ [ -2.99914, 0.000416, -2.96002 ], [ 3.02088, -0.001419, -6.04758 ], [ 0.000766, -6.38112, -0.001748 ] ]

[ [ -2.91672, -0.13959, -3.02391 ], [ -1.51903, -4.64484, -4.41136 ], [ -1.40621, -1.45244, -1.55016 ], [ -0.01441, -3.33074, -2.93568 ], [ 0.24412, -3.19065, -6.20676 ], [ 0.11022, -6.09638, -3.05937 ], [ 1.7515, ...

[ true, true, true ]

Ni4Ti8

NiTi2

A2B

[ "Ni", "Ti" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 28, 28, 28, 28, 22, 22, 22, 22, 22, 22, 22, 22 ]

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2370" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1020751963383441135995717

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2025-04-16T17:42:15

DS_dtjyh96dypuu_0

1

VASP

DFT

-43.612133

[ [ 0.299901, -0.119944, -0.104991 ], [ -0.029265, 0.07785, -0.183916 ], [ 0.038812, -0.055272, 0.265755 ], [ 0.062703, -0.212969, -0.091346 ], [ -0.039312, 0.055875, -0.265607 ], [ 0.028815, -0.077865, 0.184149 ], [ -...

[ [ -0.011391128645284498, -0.0057625981306542355, 0.004906200663491794 ], [ -0.0057625981306542355, 0.010266658361165372, -0.003417725567151154 ], [ 0.004906200663491794, -0.003417725567151154, -0.0026149426633800496 ] ]

true

null

0.339633

0.278273

null

CO_6848993457858410701004887

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[ [ -5.2092, 3.18585, 0.970275 ], [ -2.5529, -4.55319, 4.20603 ], [ -1.40104, 2.52455, 3.95212 ] ]

[ [ -7.88552, -1.01414, 5.66955 ], [ -4.46775, 3.03062, 4.16646 ], [ -3.57056, 0.31708, 4.6042 ], [ -6.76315, 1.32756, 4.55026 ], [ -5.24953, -0.87048, 6.31772 ], [ -1.79944, 0.96917, 2.54943 ], [ -4.74273, 1.12203...

[ 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_1135" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4674793042341426519722135

4674793042341426519722135950005870873051714492458314556745241905265750608434815358321432802059395155795448443167327173635101719739363311069371329972640151

2025-04-16T16:09:11

DS_dtjyh96dypuu_0

1

VASP

DFT

-68.666819

[ [ -0.003038, 0.000294, 0.002955 ], [ 0.002978, -0.000265, -0.003009 ], [ 0.014765, -0.001738, -0.014886 ], [ -0.015083, 0.001836, 0.01512 ], [ 0.004344, -0.000418, -0.004403 ], [ 0.005441, -0.000853, -0.005374 ], [ -...

[ [ 0.001583658110510359, -0.000050681054102172054, -0.0004033263197145761 ], [ -0.000050681054102172054, 0.0010392736845508213, 0.000050556223919654386 ], [ -0.0004033263197145761, 0.000050556223919654386, 0.0015826594690502179 ] ]

true

null

0.021436

0.010749

null

CO_2817973092318841875757188

2817973092318841875757188859471746827870930167335013800215769120891637772634590280837154748713145760407513373490181651136209765929887065957920970179329671

3582688522939393145682931045887912748483500245149927404574724238904796779506154105161469761841397506745465294053801773493621444574001106565243882121496907

[ [ 0.23769, 4.099406, -0.237687 ], [ 2.914565, 0.000003, 2.914568 ], [ 6.452929, 1.315173, -6.452925 ] ]

[ [ 0.45254, 4.07288, -0.44734 ], [ 3.90413, 1.77812, -0.98437 ], [ 1.38493, 1.90137, -1.37975 ], [ 2.97177, 3.94977, -0.05202 ], [ 2.55389, 3.82921, -2.5487 ], [ 3.82236, 1.61858, -3.81718 ], [ 5.40839, 3.49824, ...

[ true, true, true ]

Al2Ni2Ti6

AlNiTi3

A3BC

[ "Al", "Ni", "Ti" ]

[ 0.2, 0.2, 0.6 ]

[ 13, 13, 28, 28, 22, 22, 22, 22, 22, 22 ]

10

3

[ 1, 1, 1 ]

[ "train_1st_stage_176" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4675892255850293786821272

4675892255850293786821272568427432765927659764106291962930599120156314454425755260445425072746000993740140610640201468294171513577066115917027733844126325

2025-04-16T18:48:00

DS_dtjyh96dypuu_0

1

VASP

DFT

-54.067459

[ [ -0.042026, -0.009529, 0.046713 ], [ -0.031213, -0.005278, 0.032326 ], [ 0.032695, 0.004426, -0.032638 ], [ -0.021443, -0.002436, 0.020763 ], [ -0.013181, -0.001349, 0.01263 ], [ 0.068765, 0.01196, -0.071783 ], [ 0....

[ [ -0.0017760214217700811, -0.0007986010926567629, 0.0013479163108257484 ], [ -0.0007986010926567629, -0.0005887615558445677, -0.0003102030035563979 ], [ 0.0013479163108257484, -0.0003102030035563979, -0.0020841647273149373 ] ]

true

null

0.180145

0.085324

null

CO_3606701253507147920061637

3606701253507147920061637681647687510837237710168341142557852517215085077913720398913622510905945947592692533450708656810604121129985619807430090837293326

3177103235737863227335433610683209775267162416388644350217375194486566113845645873303255172439827518068133788518323655476467700854170946618181122069860985

[ [ 1.83235, 2.78629, 2.21738 ], [ 4.44611, 2.41016, -6.70261 ], [ -2.27139, 2.83272, -1.68254 ] ]

[ [ 6.11061, 5.16666, -4.3091 ], [ -0.04482, 4.45911, -1.94979 ], [ 1.9996, 4.82317, -4.09668 ], [ 4.06255, 5.19053, -6.26303 ], [ 4.04322, 4.79846, -2.13803 ], [ 1.90904, 6.03698, -1.93073 ], [ 3.99603, 6.40871, ...

[ true, true, true ]

Al5Ni4Ti

A5B4C

[ "Al", "Ni", "Ti" ]

[ 0.5, 0.4, 0.1 ]

[ 13, 13, 13, 13, 13, 28, 28, 28, 28, 22 ]

10

3

[ 1, 1, 1 ]

[ "train_1st_stage_973" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4683296504278578023758071

4683296504278578023758071687398592940157555451459454326807879765615766015670418185753841976465559194180019857322829598984422610147927869321771933548886830

2025-04-16T15:44:28

DS_dtjyh96dypuu_0

1

VASP

DFT

-12.768243

[ [ 0.000253, -0.000019, -0.000019 ], [ -0.000019, 0.000253, -0.000019 ], [ -0.000018, -0.000019, 0.000254 ], [ -0.000216, -0.000216, -0.000217 ] ]

[ [ 0.13901913004371808, 0, 0 ], [ 0, 0.13901919245880937, 0 ], [ 0, 0, 0.1390190676286268 ] ]

true

null

0.000375

0.000285

null

CO_4952316966857060489858884

4952316966857060489858884280302417079180024591169879223001027622160016472572549254741447482584354087032528014550435208174782128999177819084036912370577541

12572781227033580867512111673044968344052573165418893677722688879913005967508603050509664643181310134833311366371016005434555040632989200974880205559755492

[ [ 3.92095, 0, 0 ], [ 0, 3.92095, 0 ], [ 0, 0, 3.92095 ] ]

[ [ 1.96047, 0, 0 ], [ 0, 1.96047, 0 ], [ 0, 0, 1.96047 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Al3Ni

A3B

[ "Al", "Ni" ]

[ 0.75, 0.25 ]

[ 13, 13, 13, 28 ]

4

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2092" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4680529977556186717602158

4680529977556186717602158455407570197415210521215200926215447546172972478123167381643316704937546553809361838959767589619619548280081458981918276595506940

2025-04-16T18:21:24

DS_dtjyh96dypuu_0

1

VASP

DFT

-49.916207

[ [ 0.000845, -0.002485, -0.008351 ], [ 0.000942, -0.002724, -0.00827 ], [ 0.000202, -0.000512, -0.000547 ], [ -0.000031, 0.000137, -0.00075 ], [ -0.001049, 0.002963, 0.00925 ], [ -0.001005, 0.002828, 0.009289 ], [ 0.0...

[ [ -0.00007820610934731721, -0.000021096300845485415, -0.0000354517718350169 ], [ -0.000021096300845485415, -0.00005355214830007836, 0.000023780149769615214 ], [ -0.0000354517718350169, 0.000023780149769615214, 0.00004868377118188941 ] ]

true

null

0.009769

0.005628

null

CO_1500616559166770988122341

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8552311655818885847159900868685516326234729419402608501003541893013723103334852401274348591520642741637582341669236803101689713857180368893211182604706038

[ [ 3.585618, -1.588399, 0.919005 ], [ -4.383699, -4.445948, -8.219113 ], [ 1.774807, 3.508996, -0.872513 ] ]

[ [ 3.42984, -1.55664, 0.67798 ], [ 2.52449, 0.9919, -0.21773 ], [ 2.84249, 0.16945, -2.88078 ], [ 0.16252, -0.79155, -2.90378 ], [ 0.4805, -1.614, -5.56684 ], [ -2.19965, -2.57446, -5.59003 ], [ 1.78981, -1.15791,...

[ 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_225" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4681350934777287692855085

468135093477728769285508525542698401343018641323476570718409159226790223148548472575008117045967437942116155728257889640517262233950001621112280277453966

2025-04-16T21:38:17

DS_dtjyh96dypuu_0

1

VASP

DFT

-43.598937

[ [ -0.039309, -0.027632, 0.027608 ], [ -0.000001, -0.000005, 0.000042 ], [ 0.039303, 0.027624, -0.027648 ], [ 0.039308, -0.027632, 0.027607 ], [ -0.039304, 0.027624, -0.027647 ], [ -0.000002, 0.000005, -0.00001 ], [ 0...

[ [ -0.003845830678095487, 0, 0 ], [ 0, -0.008512607051518399, -0.004667150863970465 ], [ 0, -0.004667150863970465, -0.008512607051518399 ] ]

true

null

0.055428

0.027728

null

CO_2351004334491275072689921

2351004334491275072689921568860548710147626758656602591113832753915827204061105901460793877061178805738342968023069541140499299727204114743860354793237014

8739274676719369454883960555210254666484288903598941871120948443255882356085271794415081050664808765205037386213309407430802281851135488102199522563449225

[ [ 0, 2.67076, 2.67076 ], [ 5.58984, 0, 0 ], [ 0, 3.95262, -3.95262 ] ]

[ [ 5.52374, 3.90587, -3.90587 ], [ 1.39746, 2.32353, 0.34722 ], [ 2.86102, 2.02305, -2.02305 ], [ 2.86102, 3.90587, -3.90587 ], [ 5.52374, 2.02305, -2.02305 ], [ 4.19238, 4.29984, -1.62908 ], [ 4.19238, 2.32353, ...

[ true, true, true ]

Al5NiTi2

A5B2C

[ "Al", "Ni", "Ti" ]

[ 0.625, 0.125, 0.25 ]

[ 13, 13, 13, 13, 13, 28, 22, 22 ]

8

3

[ 1, 1, 1 ]

[ "train_1st_stage_590" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1062628726609527773211092

10626287266095277732110923505571540829075488667223422451531430779240742958666339087264269207772770806863904432395718803081542394154401752375384831638856811

2025-04-16T21:52:07

DS_dtjyh96dypuu_0

1

VASP

DFT

-55.76256

[ [ -0.225949, -0.762658, -0.615327 ], [ -0.204004, -0.742123, 0.609651 ], [ -23.862474, -31.024488, -0.007978 ], [ -0.45753, 0.104566, 0.700214 ], [ -0.465659, 0.102388, -0.698223 ], [ 0.140793, 0.706529, 0.194194 ], [ ...

[ [ 0.15638250911119525, 0.16266852019714606, -0.0002768733448241813 ], [ 0.16266852019714606, 0.28030885869234123, 0.00018493591539992093 ], [ -0.0002768733448241813, 0.00018493591539992093, 0.06348338796081876 ] ]

true

null

40.441064

7.367352

null

CO_4294540306672315144171984

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5279949649349331848580923626946504242814657920698106574240140234654346455558239614880996494608973359075118968933299678727222464321235268277298136089042036

[ [ 4.08877, 2.06674, 0.001373 ], [ -0.190285, 4.04513, 4.08741 ], [ 0.19063, -4.04589, 4.08897 ] ]

[ [ 0.26714, -3.80493, 3.98382 ], [ 0.07428, 0.23891, 4.19426 ], [ 2.77191, 2.94151, 2.04492 ], [ 1.60783, -1.86808, 4.07435 ], [ 1.41851, 2.1776, 4.10321 ], [ 2.76556, 0.14916, 3.96721 ], [ 2.57835, 4.19723, 4...

[ true, true, true ]

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

[ 1, 1, 1 ]

[ "train_1st_stage_1728", "train_1st_stage_1928", "train_1st_stage_1328", "train_1st_stage_1528" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1062106995138884415242996

10621069951388844152429960334491760416372059242215792313711966381279879670638429294289567487876768809070539389747324115185057444525582390460151433555279204

2025-04-16T17:07:20

DS_dtjyh96dypuu_0

1

VASP

DFT

-69.637657

[ [ -0.040165, 0.052726, -0.069333 ], [ 0.085645, 0.041731, -0.014019 ], [ -0.00001, -0.000057, 0.000129 ], [ -0.085695, -0.041966, 0.014233 ], [ 0.04031, -0.052294, 0.069025 ], [ -0.125758, -0.223216, 0.187376 ], [ -0...

[ [ -0.011371717551903, -0.005359084565665883, 0.0006507397414645885 ], [ -0.005359084565665883, -0.004289102656215716, 0.005190314158902 ], [ 0.0006507397414645885, 0.005190314158902, -0.002671178660604258 ] ]

true

null

0.512269

0.204169

null

CO_3187599400203189149723902

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8839929925328515927583320141983412948406805369366195207791620144699222509858045166120707687571051201067926806050212649867019852481896983251408265727003904

[ [ -0.96165, 2.82524, 2.70975 ], [ 4.59779, 0.163295, -1.53691 ], [ -1.96165, 8.05454, -6.09558 ] ]

[ [ 1.6385, 11.0081, -4.89906 ], [ 2.67028, 2.36123, -1.5142 ], [ 0.85204, 4.54418, -1.43713 ], [ -0.9662, 6.72714, -1.36005 ], [ 2.70174, 6.2981, -5.60768 ], [ 0.78682, 2.58071, 0.58688 ], [ -1.02224, 4.77976, ...

[ true, true, true ]

Al5Ti6

A6B5

[ "Al", "Ti" ]

[ 0.45454545454545453, 0.5454545454545454 ]

[ 13, 13, 13, 13, 13, 22, 22, 22, 22, 22, 22 ]

11

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_622" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1021597472380873959090990

10215974723808739590909907008429987882654029980577279507911420040392733466096538421335497963210677111211166431324020443076072426677132308645772716858408372

2025-04-16T16:52:33

DS_dtjyh96dypuu_0

1

VASP

DFT

-18.298865

[ [ -0.124778, 0.124832, 0.124776 ], [ -0.097773, 0.097694, 0.097787 ], [ 0.222551, -0.222526, -0.222563 ] ]

[ [ -0.0034665341685155616, -0.0006616623824348841, -0.0006622241182562136 ], [ -0.0006616623824348841, -0.003466159677968008, 0.0006616623824348841 ], [ -0.0006622241182562136, 0.0006616623824348841, -0.00346659658360682 ] ]

true

null

0.385462

0.256975

null

CO_5262863969088300412270469

526286396908830041227046974226325666519941976030434200514718742719419450873470977568879585797483528531429773574949280628583173574638647843529751225527833

7234129460536370158073494253425573648097284987204161871894302734484873967196646014012593091145922535301801704307947763138013528348377059629073928168163684

[ [ -1.60758, 1.60758, 1.60758 ], [ 2.94963, 2.94963, 0 ], [ 0, 2.94963, -2.94963 ] ]

[ [ 1.56715, 7.28173, -1.56715 ], [ -0.26156, 3.21119, 0.26156 ], [ 1.3785, 4.52075, -1.3785 ] ]

[ true, true, true ]

AlNiTi

ABC

[ "Al", "Ni", "Ti" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 13, 28, 22 ]

3

[ 1, 1, 1 ]

[ "train_2nd_stage_572" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1021603102963744605414067

10216031029637446054140674502059507178135562629282789402468518771613505347424680236493266239047395855453073511148137734471806691559612672520883521250992122

2025-04-16T15:42:26

DS_dtjyh96dypuu_0

1

VASP

DFT

-67.085451

[ [ -0.016284, 0.000676, -0.000207 ], [ 0.01679, -0.000444, -0.000006 ], [ 0.000049, -0.00011, 0.000128 ], [ 0.007616, 0.006006, -0.006344 ], [ 0.00211, -0.00302, 0.002086 ], [ -0.004379, 0.002192, -0.001687 ], [ 0.004...

[ [ 0.0021878986089871174, 0.000016040678453519973, -0.00004768512972174809 ], [ 0.000016040678453519973, 0.0019512205829336242, -0.0002628923643822028 ], [ -0.00004768512972174809, -0.0002628923643822028, 0.0019347429988412922 ] ]

true

null

0.016796

0.008504

null

CO_5329866259888789408932500

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6507983498693021854814585093723132155705430804883074703069159874895827609065523676387855777058663267241215036626375450179036734620370480435284070120649526

[ [ 0.144496, 2.122318, 2.200341 ], [ 8.505862, 3.444601, -1.755356 ], [ -1.06548, 2.521678, -4.489749 ] ]

[ [ 0.22821, 2.18574, 2.12108 ], [ 3.57762, 3.91773, 0.22934 ], [ 1.83065, 1.99056, 0.07511 ], [ 5.22647, 3.80462, -1.89942 ], [ 7.22798, 5.75611, -1.78463 ], [ 0.30303, 2.34116, -2.29073 ], [ 2.29301, 4.16167, ...

[ true, true, true ]

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_200" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1063627326440599001774674

10636273264405990017746748090009912690796753629232844682362883449172840000615713071192226506266498373222926344711178275936279588488396548215956561243207091

2025-04-16T21:29:37

DS_dtjyh96dypuu_0

1

VASP

DFT

-77.195516

[ [ 0.174288, -0.001133, 0.000183 ], [ -0.174487, 0.001003, -0.0002 ], [ 0.230755, 0.245103, -0.000217 ], [ -0.229922, -0.245759, 0.000086 ], [ 0.225978, -0.248561, -0.000199 ], [ -0.224844, 0.248942, 0.000048 ], [ -0....

[ [ -0.003137606637581514, 0.000208029499165689, 0.0000026838489241298007 ], [ 0.000208029499165689, 0.026217209422907586, -6.241509125883258e-7 ], [ 0.0000026838489241298007, -6.241509125883258e-7, 0.012777242991960654 ] ]

true

null

0.336635

0.220855

null

CO_5558112681985970824171050

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[ [ 4.11936, 2.42031, 0 ], [ 0.047975, 4.92052, 0 ], [ 0, 0, 7.93338 ] ]

[ [ 0.07485, 0.81947, 0 ], [ 2.71936, 5.71461, 3.96669 ], [ 0.61287, 4.48156, 3.96669 ], [ 2.18135, 2.05248, 0 ], [ 0.58934, 2.06799, 3.96669 ], [ 2.20485, 4.46605, 0 ], [ 1.4211, 5.72728, 1.98334 ], [ ...

[ 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

[ 1, 1, 1 ]

[ "train_1st_stage_1007" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1062364337152655267985478

10623643371526552679854786501425021786517258523539433190243824004099085702945166309325261598858593622552751346523145818107147647366990842688496340198965172

2025-04-16T17:06:23

DS_dtjyh96dypuu_0

1

VASP

DFT

-64.019669

[ [ -0.000192, 0.000844, -0.002781 ], [ 0.000538, -0.000031, -0.004867 ], [ -0.004439, 0.00546, -0.004778 ], [ -0.003452, 0.00439, -0.005101 ], [ -0.004857, 0.004355, 0.000771 ], [ 0.006703, -0.005678, -0.004654 ], [ 0...

[ [ -0.0003408488133644847, -0.00012545433343025348, 0.00004768512972174809 ], [ -0.00012545433343025348, -0.0002997796833161729, -0.00005180452574483104 ], [ 0.00004768512972174809, -0.00005180452574483104, -0.000417931451069143 ] ]

true

null

0.013833

0.007284

null

CO_1111697224750285391230018

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12235315922248721445226275778678243834932373679389414088335637208327867132597264777683004202163031401388133262749465011410604723148455987204010754595354787

[ [ -2.52889, -2.447228, -0.403598 ], [ 4.350834, -1.128702, -4.876412 ], [ 3.45893, -3.912799, 2.047944 ] ]

[ [ 3.43438, -3.88991, 2.03691 ], [ 2.38986, -5.05232, 0.08491 ], [ 3.86924, -3.76409, -1.45135 ], [ 2.83925, -4.93634, -3.43235 ], [ -0.04979, -2.49591, -0.12647 ], [ 1.41374, -1.19599, -1.6345 ], [ 3.80564, -6.24...

[ true, true, true ]

Ni10Ti

A10B

[ "Ni", "Ti" ]

[ 0.9090909090909091, 0.09090909090909091 ]

[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 22 ]

11

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_280" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1063775826952813595265884

1063775826952813595265884520640492565259641413784748501379678935022467649692805017873483649576177201140094648205921421601907124632004074817284382699552501

2025-04-16T21:12:08

DS_dtjyh96dypuu_0

1

VASP

DFT

-72.032124

[ [ -0.017949, -0.008531, 0.002084 ], [ -0.010663, -0.00739, 0.019825 ], [ -0.136798, -0.033876, -0.048178 ], [ -0.287739, 0.261321, 0.029161 ], [ -0.036392, 0.049365, -0.168868 ], [ 0.207414, 0.147326, 0.145306 ], [ 0...

[ [ -0.006837198756857556, 0.0018037961373802613, 0.002187149627892011 ], [ 0.0018037961373802613, -0.0023547341479219766, 0.004054921233812576 ], [ 0.002187149627892011, 0.004054921233812576, 0.0027411459779054094 ] ]

true

null

0.507567

0.216635

null

CO_1161868144294808690372503

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[ [ -3.84961, 2.24618, 0.030141 ], [ 0.024471, -4.50561, 0.080531 ], [ -1.26794, 2.177, 8.3391 ] ]

[ [ -0.07355, 0.00234, 0.01854 ], [ -3.82494, 2.5461, 4.18511 ], [ -3.86276, 2.1533, 8.38419 ], [ -2.3376, -0.09327, 4.22302 ], [ -1.31556, -2.27619, 0.07263 ], [ -1.43089, -2.34172, 4.23848 ], [ -2.54723, -1.57499...

[ 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

[ 1, 1, 1 ]

[ "train_1st_stage_428" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1062818930750749259114533

1062818930750749259114533539193150419636734987419079973081924237476641627861013342460558988165359385849941436737073075214537391013442344584836743268489177

2025-04-16T15:42:55

DS_dtjyh96dypuu_0

1

VASP

DFT

-46.228172

[ [ 0.00229, -0.002376, -0.00189 ], [ 0.000342, -0.000177, -0.000392 ], [ -0.00263, 0.002481, 0.002292 ], [ -0.004395, -0.008275, 0.003162 ], [ 0.004645, 0.008234, -0.003405 ], [ -0.001228, 0.001405, 0.00239 ], [ 0.002...

[ [ -0.0006167235167285247, 0.0001429305589827266, -0.0001488599926523157 ], [ 0.0001429305589827266, -0.0005843924994564495, -0.00015472701123064595 ], [ -0.0001488599926523157, -0.00015472701123064595, -0.0006244005729533612 ] ]

true

null

0.010048

0.005259

null

CO_6416422496340972539226572

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2511589527644155987235356765786264860506959656940887781396378756416450873816268798644216885591127636083450890734043239041311490194201483898942288776721005

[ [ -2.886685, 0.164631, -2.849353 ], [ 1.34807, 4.640707, -1.094471 ], [ 1.441872, -5.027533, -4.646256 ] ]

[ [ 2.25431, 0.26294, -5.18146 ], [ -1.50126, 1.61653, -4.18924 ], [ -0.92816, -2.22207, -4.99399 ], [ -0.30885, 3.51794, -2.3947 ], [ 0.19308, -0.44955, -3.13445 ], [ -0.16571, 0.05267, -5.63255 ], [ -1.03138, 1.2...

[ true, true, true ]

Al5Ni4

A5B4

[ "Al", "Ni" ]

[ 0.5555555555555556, 0.4444444444444444 ]

[ 13, 13, 13, 13, 13, 28, 28, 28, 28 ]

9

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_326" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1062808407762609581995592

10628084077626095819955920047163244924135745146179000089200609370308136443834577154948904138760117058376532155429359471266779599939825080933571448681605517

2025-04-16T18:52:40

DS_dtjyh96dypuu_0

1

VASP

DFT

-45.495528

[ [ -0.191869, 0.000042, -13.594168 ], [ 0.191816, -0.000041, 13.593808 ], [ 0.191877, -0.000041, -13.593736 ], [ -0.191775, 0.000041, 13.594207 ], [ 0.048716, 0.000008, -3.643701 ], [ -0.048836, -0.000009, 3.643797 ], [ ...

[ [ 0.044025046355238885, 0.0000011234716426589865, 1.8724527377649775e-7 ], [ 0.0000011234716426589865, 0.07258974977548244, 0 ], [ 1.8724527377649775e-7, 0, 0.8724799013120139 ] ]

true

null

13.59556

10.174162

null

CO_1218704809575722203020168

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9051752577628454909575477246176800096107722199679049519341903976270168963369683037364398532034443409326717785689009503238542267436473314615920898324184176

[ [ 4.34548, 0, 0 ], [ 0, 4.30661, 0 ], [ 0, 0, 9.5307 ] ]

[ [ 1.591, 3.22995, 6.23492 ], [ 2.75448, 1.07665, 3.29578 ], [ 2.75448, 1.07665, 1.46957 ], [ 1.591, 3.22995, 8.06112 ], [ 3.50592, 3.22995, 9.18339 ], [ 0.83955, 1.07665, 0.34731 ], [ 0.83955, 1.07665, 4.4180...

[ 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

[ 1, 1, 1 ]

[ "train_1st_stage_2102" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4703426828565482740599945

4703426828565482740599945560430120660320213050009797051030856356600380846024531848340031087551264327792540587756658265615695639657525497850424549939784613

2025-04-16T18:14:52

DS_dtjyh96dypuu_0

1

VASP

DFT

-56.017152

[ [ 0.000622, 0.000081, -0.000036 ], [ 0.000128, 0.000008, 0.000024 ], [ -0.000006, 0.000029, -0.000006 ], [ -0.289074, 0.036171, -0.0362 ], [ 0.28824, -0.036242, 0.036194 ], [ 0.287656, 0.036312, -0.036339 ], [ 0.0013...

[ [ -0.007832969122800971, -0.000007302565677283412, 0.000007489810951059909 ], [ -0.000007302565677283412, -0.00899158046183868, 0.0032113812754494537 ], [ 0.000007489810951059909, 0.0032113812754494537, -0.00899158046183868 ] ]

true

null

0.293569

0.146773

null

CO_1093907890252681835901535

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9382864602987127364778474546494094032607333398610096813497155921228661325388860667658303857603418484700977970266319576281191885289637942619735347968645503

[ [ 0, 2.10442, 2.10442 ], [ 6.70076, 0, 0 ], [ 0, 4.20746, -4.20746 ] ]

[ [ 0, 0, 0 ], [ 3.35038, 2.10373, -2.10373 ], [ 3.35038, 0, 0 ], [ 1.83299, 2.0948, 0.00963 ], [ 4.86777, 4.21709, -2.11266 ], [ 4.86777, 2.0948, 0.00963 ], [ 0, 2.10373, -2.10373 ], [ 1.83299, 4.2...

[ true, true, true ]

AlNi2Ti5

A5B2C

[ "Al", "Ni", "Ti" ]

[ 0.125, 0.25, 0.625 ]

[ 13, 28, 28, 22, 22, 22, 22, 22 ]

8

3

[ 1, 1, 1 ]

[ "train_1st_stage_1091", "train_1st_stage_889", "train_1st_stage_690" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4706163750139686855195073

4706163750139686855195073482788099461503972202501595508958179204952116326962802237203926878069654638933647528000475590614571139556857676835716362895642843

2025-04-16T18:44:03

DS_dtjyh96dypuu_0

1

VASP

DFT

-17.532562

[ [ -0.002152, 0.000001, 0.002155 ], [ -0.000003, 0.000015, -0.000002 ], [ 0.002154, 0.000001, -0.002152 ], [ 0, -0.000017, -0.000001 ] ]

[ [ -0.01308588561823558, -0.0001620295769079294, 0.00016558723710968285 ], [ -0.0001620295769079294, -0.00566129843754115, -0.0001620295769079294 ], [ 0.00016558723710968285, -0.0001620295769079294, -0.01308588561823558 ] ]

true

null

0.003046

0.001531

null

CO_1142616726699770170591985

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1316267160148932049245290659314420249907847483747833119685377337526353889926848019766510843100292016775218201780338786574842401202458088138728369913640962

[ [ -1.85806, 3.87602, 1.89876 ], [ 1.89876, 3.87602, -1.85806 ], [ -1.89872, -3.85627, -1.89872 ] ]

[ [ -1.86822, 1.94788, 0.0102 ], [ -1.87837, 0.01974, -1.87837 ], [ 0.0102, 1.94788, -1.86822 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Al3Ni

A3B

[ "Al", "Ni" ]

[ 0.75, 0.25 ]

[ 13, 13, 13, 28 ]

4

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_48" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4694283646610929498496332

4694283646610929498496332979241386862698821000447256017015482769234255470995536275679571910512440049222244919970579455015067069661177788476151038093556230

2025-04-16T18:48:00

DS_dtjyh96dypuu_0

1

VASP

DFT

-104.940916

[ [ -0.000399, -0.000013, 0.000024 ], [ -0.000304, -0.000133, -0.000061 ], [ -0.041054, -0.039507, 0.000657 ], [ 0.040698, 0.039098, -0.001841 ], [ -0.042451, 0.041432, 0.000607 ], [ 0.043009, -0.040781, 0.000548 ], [ ...

[ [ 0.021956255972849607, -0.000051117959740983875, 0.00020484632951148853 ], [ -0.000051117959740983875, 0.0219618733310629, 0.000205033574785265 ], [ 0.00020484632951148853, 0.000205033574785265, 0.042402129152326724 ] ]

true

null

0.059322

0.041123

null

CO_1030417760601655316439727

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10530526216198372988108532607432572781894149723243806351686590586784930235723166819065416655900806930644590257328522547718913418349301730576971020539041582

[ [ -5.16079, 5.21368, 2.56401 ], [ 5.21368, -5.16079, 2.56401 ], [ 5.16024, 5.16024, -2.67101 ] ]

[ [ 0.0154, 0.01539, 1.28303 ], [ 0.04184, 0.04185, 3.84704 ], [ 1.7171, 6.90434, -0.08788 ], [ 3.50037, -1.68686, 2.54694 ], [ 1.74374, 3.50019, 2.51153 ], [ 3.47375, 1.71729, -0.05248 ], [ 0.01513, 5.20236, 1...

[ true, true, true ]

Al6Ti10

Al3Ti5

A5B3

[ "Al", "Ti" ]

[ 0.375, 0.625 ]

[ 13, 13, 13, 13, 13, 13, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22 ]

16

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_233" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4699439144129552070487230

4699439144129552070487230109562733339244577703255192525764727118854322595650010330406719575313780443492045008873131601713835774446996288952373064301576415

2025-04-16T16:23:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-19.965601

[ [ 0.000011, -0.302473, 0.00003 ], [ -0.00002, 0.154098, 0.000039 ], [ -0.00002, -0.214418, -0.000032 ], [ 0.000029, 0.362794, -0.000037 ] ]

[ [ 0.0061357779612907955, -6.241509125883259e-8, 6.241509125883259e-8 ], [ -6.241509125883259e-8, -0.004812952517151098, -6.241509125883259e-8 ], [ 6.241509125883259e-8, -6.241509125883259e-8, -0.00454712664347973 ] ]

true

null

0.362794

0.258446

null

CO_3794921050552844354934226

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6196542625078022030735602630500845653971392804844822076528186669071699539574403187062102871875999802403817326962494440114653894723155883562573937284463715

[ [ 2.92327, 0, 0 ], [ 0, 0, 4.58421 ], [ 0, -4.82974, 0 ] ]

[ [ 0, -4.77471, 0 ], [ 1.46164, -2.39466, 0 ], [ 1.46164, -4.05162, 2.29211 ], [ 0, -1.65831, 2.29211 ] ]

[ true, true, true ]

Al3Ti

A3B

[ "Al", "Ti" ]

[ 0.75, 0.25 ]

[ 13, 13, 13, 22 ]

4

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_459" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4711653315270599307116736

4711653315270599307116736482620716522792156271235602997425829339766469960097138198652688835960131868288802671307112568788182976158094207232629935364713896

2025-04-17T17:35:57

DS_dtjyh96dypuu_0

1

VASP

DFT

-57.396258

[ [ 0.115836, 0.027141, 0.132042 ], [ -0.114107, -0.028518, 0.130663 ], [ 0.11438, -0.028464, 0.130614 ], [ -0.115702, 0.026969, 0.13211 ], [ 0.001001, 0.001781, -0.536984 ], [ -0.000938, 0.002091, -0.536922 ], [ -0.29...

[ [ 0.003897635203840318, -0.0000012483018251766516, 0.0000013731320076943167 ], [ -0.0000012483018251766516, 0.022965195923048635, -0.000014355470989531493 ], [ 0.0000013731320076943167, -0.000014355470989531493, 0.02629279409842204 ] ]

true

null

0.536988

0.309662

null

CO_9404313082731346855388974

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7360057664399701417402878740620501860593741455883991023828003135855687997449494619820453010062440193995272780003781088739382506471863230989664715858906082

[ [ -4.60146, -0.006481, 2.70981 ], [ 4.60146, -0.006481, 2.70981 ], [ 0, 6.70657, -2.69378 ] ]

[ [ 0.58109, 1.49485, 2.0772 ], [ -0.58108, 5.2018, -0.62375 ], [ -1.71965, 1.84852, 0.72314 ], [ -2.88182, 4.84814, 0.7303 ], [ -0.00002, 6.69367, 2.69552 ], [ 2.30075, 3.34687, 1.3326 ], [ -1.70431, 0.7064, 3...

[ true, true, true ]

Al6Ti4

Al3Ti2

A3B2

[ "Al", "Ti" ]

[ 0.6, 0.4 ]

[ 13, 13, 13, 13, 13, 13, 22, 22, 22, 22 ]

10

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_53" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4710392489539095517035553

4710392489539095517035553259914594897090155721507529537893286972018224070070988826921290184285794878151673044013531348986521687729312403460613070094437555

2025-04-16T18:04:10

DS_dtjyh96dypuu_0

1

VASP

DFT

-85.195047

[ [ 0.099738, 0.000063, 0.099771 ], [ -0.127095, -0.000443, -0.126645 ], [ -0.000213, -0.00015, -0.000117 ], [ 0.126095, -0.000643, 0.126397 ], [ -0.098901, 0.000167, -0.099383 ], [ -0.259166, -0.432209, 0.260266 ], [ ...

[ [ 0.014287376124968106, 0.007582310116305499, 0.010485984991848909 ], [ 0.007582310116305499, 0.007202888776543056, -0.007562337287102672 ], [ 0.010485984991848909, -0.007562337287102672, 0.014267216050491504 ] ]

true

null

0.567195

0.296575

null

CO_8627436256460573289795752

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[ [ 2.31694, -2.79276, -2.31656 ], [ -0.662756, 1.51724, -6.49238 ], [ 6.49232, 1.51671, 0.664539 ] ]

[ [ -0.36421, 1.51779, -6.23278 ], [ 6.82296, 0.12097, -1.36081 ], [ 4.14964, 1.51749, -1.71774 ], [ 3.7933, 0.12119, -4.39126 ], [ 1.50844, 1.51765, -4.35965 ], [ 4.59745, -1.05777, -2.16563 ], [ 2.17068, 0.30648,...

[ true, true, true ]

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_653" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4718044464386349714893315

4718044464386349714893315982483165877001414309541768978035769584413455155331762521328929150745378699707301689041344152584520216429451840715806223675989036

2025-04-16T17:21:07

DS_dtjyh96dypuu_0

1

VASP

DFT

-52.201674

[ [ -37.684849, 0.875433, 0.168925 ], [ 0.83024, -0.025454, -0.004888 ], [ 1.472507, -0.557823, -0.370804 ], [ 0.989714, -0.306026, 0.333245 ], [ -2.161375, -1.95143, -0.278788 ], [ -2.130696, -2.092839, 0.308867 ], [ ...

[ [ 0.3457776082910122, 0.006141145659139056, -0.0022362703047127124 ], [ 0.006141145659139056, 0.023101572897449185, -0.00004699856371790093 ], [ -0.0022362703047127124, -0.00004699856371790093, -0.06604234428733963 ] ]

true

null

38.373434

7.698531

null

CO_3156807288715762700051307

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[ [ 3.81316, 2.21124, -0.001563 ], [ 0.06893, 4.58321, -0.000798 ], [ -0.000256, -0.000384, 8.55698 ] ]

[ [ 1.8839, 5.29137, 2.14327 ], [ 3.81832, 5.2743, 6.42178 ], [ 0.01476, 0.36262, 0.07563 ], [ 0.0351, 0.36081, 4.20207 ], [ 1.66979, 2.16837, 0.06835 ], [ 1.68449, 2.17136, 4.20749 ], [ 2.29684, 4.27044, 0.044...

[ true, true, true ]

Al2Ni9Ti

A9B2C

[ "Al", "Ni", "Ti" ]

[ 0.16666666666666666, 0.75, 0.08333333333333333 ]

[ 13, 13, 28, 28, 28, 28, 28, 28, 28, 28, 28, 22 ]

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1722", "train_1st_stage_1922", "train_1st_stage_1322", "train_1st_stage_1522" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4721229582498281803888974

4721229582498281803888974413633560117346360252502630706275963748715082107451235043363164699850350953320263546599832773924887923840345591434174915030382649

2025-04-16T16:08:27

DS_dtjyh96dypuu_0

1

VASP

DFT

-65.984594

[ [ 0.107231, 0.016772, -0.236613 ], [ 0.566197, 0.034771, 0.006492 ], [ -0.005974, -0.042565, 0.044567 ], [ -0.144688, 0.204926, -0.015063 ], [ -0.566198, -0.033979, -0.005775 ], [ -0.107011, -0.017281, 0.237112 ], [ ...

[ [ 0.021649111308764894, 0.006584916957989355, 0.00679744034372568 ], [ 0.006584916957989355, -0.011823477982434433, 0.005247299137221314 ], [ 0.00679744034372568, 0.005247299137221314, -0.012653349035811869 ] ]

true

null

0.567301

0.301717

null

CO_4264224357795870178934055

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[ [ 4.14183, -3.84129, 0.07528 ], [ -0.019169, 3.89144, -3.93395 ], [ 4.13555, 6.02478, 2.04156 ] ]

[ [ 4.10408, 9.83834, -1.87678 ], [ 1.88936, 1.97116, -0.00537 ], [ 4.13217, 4.02717, 0.08231 ], [ 4.14382, 2.03272, -1.81418 ], [ 2.24718, -1.87519, 0.08042 ], [ 4.14885, 0.17385, 0.05944 ], [ 4.1091, 7.97947, ...

[ 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_894" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4719060391335927146884498

4719060391335927146884498455040556737709903583468192747953345234075221823096498318678098733525887595867537907094635192853625574344641419941449546247664755

2025-04-16T16:49:48

DS_dtjyh96dypuu_0

1

VASP

DFT

-35.621178

[ [ -0.099847, -0.093907, 0.006615 ], [ -0.126123, -0.127226, 0.137272 ], [ -0.000227, -0.000225, -0.000132 ], [ 0.126029, 0.127122, -0.13776 ], [ 0.099883, 0.093899, -0.006587 ], [ 0.000088, 0.000081, -0.000039 ], [ -...

[ [ 0.005945599178225133, -0.0071880339848234545, -0.009692314691401594 ], [ -0.0071880339848234545, 0.008190357935349047, -0.009060424307497173 ], [ -0.009692314691401594, -0.009060424307497173, 0.014175028960702208 ] ]

true

null

0.225879

0.113292

null

CO_7281139501225161242206990

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[ [ 2.79439, -2.98603, -0.198065 ], [ 0.207094, 0.699708, -7.62684 ], [ 1.33609, 4.2082, -2.27266 ] ]

[ [ 0.91052, 1.3172, -7.51577 ], [ 1.27225, 1.31717, -2.41176 ], [ 1.48156, -1.32074, -2.00969 ], [ 3.02696, 0.24956, -3.88027 ], [ 3.59579, 0.94922, -6.40311 ], [ 1.58511, -0.97088, -5.82311 ], [ 1.14503, 1.37435,...

[ 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_854" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1062733515406001161177009

10627335154060011611770091501021321811685094028356565428861578836028017740492433295787676063831423787510772959702928774672134495925291812806559432247218594

2025-04-16T22:03:29

DS_dtjyh96dypuu_0

1

VASP

DFT

-120.497059

[ [ -0.000034, 0.000216, -0.000216 ], [ 0.02414, 0.025327, 0.024841 ], [ -0.024082, 0.025287, 0.024745 ], [ 0.024132, -0.025265, 0.024665 ], [ 0.024152, 0.025313, -0.024693 ], [ -0.024176, -0.025421, -0.024779 ], [ 0.0...

[ [ -0.01589849687563235, 0.000009736754236377882, 0.00001210852770421352 ], [ 0.000009736754236377882, -0.015909045026055092, 0.00001235818806924885 ], [ 0.00001210852770421352, 0.00001235818806924885, -0.015922339440493226 ] ]

true

null

0.04295

0.021672

null

CO_1149617694595231727162451

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[ [ 6.45073, 0, 0 ], [ 0, 6.45073, 0 ], [ 0, 0, 6.45073 ] ]

[ [ 0, 0, 0 ], [ 1.62377, 1.62377, 1.62377 ], [ 4.82697, 1.62377, 1.62377 ], [ 1.62377, 4.82697, 1.62377 ], [ 1.62377, 1.62377, 4.82697 ], [ 4.82697, 4.82697, 4.82697 ], [ 1.62377, 4.82697, 4.82697 ], [ ...

[ true, true, true ]

AlTi15

A15B

[ "Al", "Ti" ]

[ 0.0625, 0.9375 ]

[ 13, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22 ]

16

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_256" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1022439904711996994790901

10224399047119969947909016911858364062072568397985496854896931914712477947441200590895248395444893488131752084177281312245515083194605432586170627554126484

2025-04-16T21:51:00

DS_dtjyh96dypuu_0

1

VASP

DFT

-43.326753

[ [ -0.230478, 0.103955, -0.103911 ], [ -0.230481, -0.103936, 0.103921 ], [ 0.230345, 0.103902, -0.103915 ], [ 0.230385, -0.10395, 0.103937 ], [ 0.000037, 0.230546, -0.230555 ], [ 0.000093, -0.000085, 0.000079 ], [ 0.0...

[ [ 0.030346030124770627, -2.4966036503533035e-7, 3.120754562941629e-7 ], [ -2.4966036503533035e-7, 0.03225474603055698, -0.0006046149890243112 ], [ 3.120754562941629e-7, -0.0006046149890243112, 0.03225449637019195 ] ]

true

null

0.326048

0.218204

null

CO_9936900486114454406443891

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[ [ 0, 1.91044, 1.91044 ], [ 3.32903, -3.95759, 3.95759 ], [ 3.32942, 3.95743, -3.95743 ] ]

[ [ 0.30802, 1.95527, 1.8656 ], [ 3.63734, 1.93382, -1.93382 ], [ 3.0945, 0.04477, -0.04477 ], [ 3.09439, -2.02368, 2.02368 ], [ 1.70132, 2.12951, -0.21907 ], [ 1.70121, -0.0342, 1.94464 ], [ 5.03052, 1.75952, ...

[ true, true, true ]

Al4Ni3Ti

A4B3C

[ "Al", "Ni", "Ti" ]

[ 0.5, 0.375, 0.125 ]

[ 13, 13, 13, 13, 28, 28, 28, 22 ]

8

3

[ 1, 1, 1 ]

[ "train_2nd_stage_834" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1065375060129952085385029

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2025-04-16T16:52:27

DS_dtjyh96dypuu_0

1

VASP

DFT

-114.240135

[ [ -0.000001, -0.000059, 0.000052 ], [ -0.00006, 0.000009, 0.000152 ], [ 0.000062, 0.000168, -0.000012 ], [ -0.000189, -0.00008, 0.000019 ], [ 0.000052, -0.000043, -0.183615 ], [ 0.000163, -0.183614, -0.000114 ], [ -0...

[ [ 0.06611362232155722, 0.0000071153204035069135, 0.000002122113102800308 ], [ 0.0000071153204035069135, 0.06611256126500582, -0.000006179094034624425 ], [ 0.000002122113102800308, -0.000006179094034624425, 0.06611362232155722 ] ]

true

null

0.183725

0.139234

null

CO_8046068758031938144745263

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[ [ 0, 5.43339, 5.43339 ], [ 5.43339, 0, 5.43339 ], [ 5.43339, 5.43339, 0 ] ]

[ [ 5.43339, 2.7167, 2.7167 ], [ 2.7167, 5.43339, 2.7167 ], [ 2.7167, 2.7167, 5.43339 ], [ 5.43339, 5.43339, 5.43339 ], [ 4.07504, 4.07504, 0.84073 ], [ 4.07504, 0.84073, 4.07504 ], [ 0.84073, 4.07504, 4.07504 ...

[ true, true, true ]

Al16Ni8

Al2Ni

A2B

[ "Al", "Ni" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 28, 28, 28, 28, 28, 28, 28, 28 ]

24

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_915" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1022765120755904536874672

10227651207559045368746726062533926744316864488544142020490454966661943051932125306997103203914849116691055950690115234901076208843694109412526874234922257

2025-04-16T16:08:27

DS_dtjyh96dypuu_0

1

VASP

DFT

-32.750143

[ [ -0.000108, 0.000042, 0.000133 ], [ 0.079009, -0.000041, -0.077779 ], [ 0.047027, 0.000041, -0.043772 ], [ -0.000031, -0.000042, -0.000012 ], [ -0.047034, 0.000041, 0.043768 ], [ -0.078863, -0.000041, 0.077662 ] ]

[ [ 0.0024038548247426778, 0, -0.0003649410385903941 ], [ 0, 0.0023857544482776168, 0 ], [ -0.0003649410385903941, 0, 0.0024233283332154337 ] ]

true

null

0.110869

0.058379

null

CO_2618547267144637849854451

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[ [ 0, 3.54977, 0 ], [ 2.50771, 0, -5.01677 ], [ -2.51006, 0, -2.51103 ] ]

[ [ 0, 0, 0 ], [ -1.24819, 1.77489, -3.77239 ], [ -0.01555, 0, -5.00457 ], [ 1.25268, 1.77489, -6.27228 ], [ 0.0132, 0, -2.52323 ], [ 1.24584, 1.77489, -3.75541 ] ]

[ true, true, true ]

AlNi5

A5B

[ "Al", "Ni" ]

[ 0.16666666666666666, 0.8333333333333334 ]

[ 13, 28, 28, 28, 28, 28 ]

6

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_547" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1065558734986224976273585

10655587349862249762735850301318763790540617103549664282428715887036730404266753457332911431941786082480241604165661109457790954481024572909611522132312069

2025-04-16T20:31:48

DS_dtjyh96dypuu_0

1

VASP

DFT

-74.297843

[ [ 0.000485, -0.000496, 0.000123 ], [ 0.000016, -0.000047, 0.000042 ], [ -0.000345, 0.000335, -0.000124 ], [ -0.000213, 0.000191, -0.000244 ], [ -0.000214, 0.000187, -0.000029 ], [ 0.000099, -0.000139, 0.000159 ], [ -...

[ [ 0.00007283841149905762, -0.000045250941162653626, -0.000021096300845485415 ], [ -0.000045250941162653626, 0.0000725887511340223, 0.000021907697031850237 ], [ -0.000021096300845485415, 0.000021907697031850237, -0.00035414322780261603 ] ]

true

null

0.001386

0.000551

null

CO_1479807841219330129713622

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[ [ -2.818588, -2.818589, -0.000007 ], [ -1.738243, 1.738241, -8.611768 ], [ 3.365844, -3.365839, -3.133804 ] ]

[ [ -0.15465, -5.47719, -2.48532 ], [ 1.52592, -4.33917, -4.44289 ], [ -2.97794, -2.6539, -3.2667 ], [ -1.29738, -1.51587, -5.22429 ], [ -2.43542, -3.19642, -7.1819 ], [ -0.75486, -2.05839, -9.13949 ], [ -1.8376, -...

[ true, true, true ]

Al6Ti6

AlTi

AB

[ "Al", "Ti" ]

[ 0.5, 0.5 ]

[ 13, 13, 13, 13, 13, 13, 22, 22, 22, 22, 22, 22 ]

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_342" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1064483946131747818626707

1064483946131747818626707904922318522144022810099279114046257761737978897009235324911083495978088040010412625307939472771744100972910559598370441026596824

2025-04-16T17:08:59

DS_dtjyh96dypuu_0

1

VASP

DFT

-47.816777

[ [ 0, 0.000001, 0.000244 ], [ -0.000001, 0, 0.000154 ], [ 0, -0.001219, 0.000083 ], [ 0, 0.001221, 0.000078 ], [ -0.000001, -0.00324, 0.960161 ], [ 0.000001, 0.003236, 0.959998 ], [ 0, 0.003239, -0.960516 ],...

[ [ 0.06039827241498592, 0, 0 ], [ 0, 0.060496888259174875, 0 ], [ 0, 0, -0.007970282323570404 ] ]

true

null

0.960521

0.480468

null

CO_3040639795511299104218603

3040639795511299104218603776077038506547499793133216290107167202127611133140044496542608805775452267804173644910090125869295271232808303871029319361890883

1342929089711323050990002949725781111189727088238037013144372769194615321621105114640397146070125979319862861912277492857974352894915407679281704878585986

[ [ 2.08661, -3.61411, 0 ], [ 2.08661, 3.61411, 0 ], [ 0, 0, 8.20025 ] ]

[ [ 0, 0, 0 ], [ 0, 0, 4.10012 ], [ 2.08661, 1.20494, 2.05006 ], [ 2.08661, -1.20494, 6.15018 ], [ 2.08661, 1.20494, 4.85455 ], [ 2.08661, -1.20494, 0.75442 ], [ 2.08661, -1.20494, 3.3457 ], [ 2.08661, ...

[ 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

[ 1, 1, 1 ]

[ "train_1st_stage_2220" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1065057784919220133713494

10650577849192201337134949885281778435368875979036847791481162927005287251960816253085077616057736107990811016480988524127564062391878204231141862800492424

2025-04-16T21:51:46

DS_dtjyh96dypuu_0

1

VASP

DFT

-57.866638

[ [ -0.000008, 0.002276, 0.000402 ], [ 0.000017, -0.000383, -0.000008 ], [ -0.000001, -0.003045, -0.00041 ], [ -0.000017, 0.002001, -0.000066 ], [ 0.000006, -0.000565, 0.000017 ], [ -0.000013, -0.000825, 0.000028 ], [ ...

[ [ -0.0004301023938646153, 0, -6.241509125883259e-8 ], [ 0, -0.00008900392013509526, 1.8724527377649775e-7 ], [ -6.241509125883259e-8, 1.8724527377649775e-7, -0.0002705070055157804 ] ]

true

null

0.006446

0.002985

null

CO_1009470879760599329274930

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1025593886067709436898407577829530246504276541271811908763116803473946300881592336410864627820377712637106624011682617060267338973747090592762180809281412

[ [ 4.04065, 0, 0.000001 ], [ 0, -0.012859, -3.928509 ], [ -0.000001, 10.093729, -1.991337 ] ]

[ [ 0.00273, 10.0466, -1.99187 ], [ 2.02306, 2.01521, -3.93486 ], [ 0.00273, 4.09028, -3.94068 ], [ 0.00273, 8.0802, -3.95104 ], [ 0.00273, 2.02163, -1.97061 ], [ 0.00273, 6.05643, -1.98151 ], [ 2.02305, 6.05468, ...

[ true, true, true ]

Al6Ti4

Al3Ti2

A3B2

[ "Al", "Ti" ]

[ 0.6, 0.4 ]

[ 13, 13, 13, 13, 13, 13, 22, 22, 22, 22 ]

10

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_341" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1023010977414804878438948

10230109774148048784389483881935886905171220269739072309863515286258299656691778362476559760837283281148634810253831194307267582740230077904539447396550797

2025-04-16T21:14:40

DS_dtjyh96dypuu_0

1

VASP

DFT

-42.028999

[ [ -0.002415, 0.002671, -0.002592 ], [ 0.003392, -0.003241, 0.00326 ], [ -0.000538, 0.000624, -0.000683 ], [ 0.000782, -0.000741, 0.001011 ], [ 0.239108, -0.23904, 0.246326 ], [ 0.004274, -0.004485, -0.007526 ], [ -0....

[ [ 0.06831412877897863, -0.005164474311120842, 0.008552178219376498 ], [ -0.005164474311120842, 0.06830676379821007, -0.008554425162661817 ], [ 0.008552178219376498, -0.008554425162661817, 0.06587113969201666 ] ]

true

null

0.419403

0.108711

null

CO_2002237737790292707286557

2002237737790292707286557972824793574103348275780076850691188073893308739534048072085856321922640387664376274520275807244690847133006171872523271917738631

6261393525169500360749597325742851256863065736897635797906116813384845876156757858765445748388798049683924992093421280175038375232273019084547842388683513

[ [ -1.09071, 1.09091, 2.17367 ], [ 2.20901, 2.20926, -0.000318 ], [ -4.84651, 4.84478, -8.11602 ] ]

[ [ -5.86118, 5.88579, -5.89874 ], [ -1.50375, 1.52949, -1.53735 ], [ -2.0326, 4.26682, -4.80504 ], [ -0.1547, 2.38988, 0.33981 ], [ -1.65594, 3.89073, -1.16283 ], [ -2.9616, 2.98697, -2.9952 ], [ -4.40332, 4.42831...

[ true, true, true ]

Al3Ni5

A5B3

[ "Al", "Ni" ]

[ 0.375, 0.625 ]

[ 13, 13, 13, 28, 28, 28, 28, 28 ]

8

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_816" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4722672256064374929865682

4722672256064374929865682631151115734405779431026755224379093804045305223328273650166842392797296639766880551859482408909150821728610614898171204782613085

2025-04-16T18:25:21

DS_dtjyh96dypuu_0

1

VASP

DFT

-56.114344

[ [ 0.000847, -0.000032, 0.003541 ], [ 0.102537, 0.000025, -0.105513 ], [ -0.102426, 0.000025, 0.105456 ], [ -0.000698, -0.000032, -0.003644 ], [ 0.115924, -0.000048, -0.116531 ], [ -0.115836, -0.000048, 0.116514 ], [ ...

[ [ -0.00032830338002145935, 1.2483018251766518e-7, 0.0005672907644515293 ], [ 1.2483018251766518e-7, -0.005787938657705322, 6.241509125883259e-8 ], [ 0.0005672907644515293, 6.241509125883259e-8, 0.0009977676488636977 ] ]

true

null

0.164371

0.085402

null

CO_2719947381906865794107967

2719947381906865794107967271854316680924497710501907621048544350821452484258165174606151753940042304221433705991645762111317343987562467684239781812767626

6706233933713544223148636426435587313422909240235103155533307682367380564282344430616563297316661788716827227771125193542082251319605525663314435856619750

[ [ 0, 3.92625, 0 ], [ 5.5717, 0, -8.36459 ], [ -2.7736, 0, -2.77177 ] ]

[ [ 5.54495, 0, -8.33777 ], [ -1.28707, 1.96312, -4.26262 ], [ 1.30666, 1.96312, -6.86388 ], [ 2.81995, 0, -8.38156 ], [ 0.09893, 0, -2.87593 ], [ 2.69427, 0, -5.47881 ], [ 0.0098, 0, -5.56325 ], [ -1.2...

[ true, true, true ]

Al6NiTi3

A6B3C

[ "Al", "Ni", "Ti" ]

[ 0.6, 0.1, 0.3 ]

[ 13, 13, 13, 13, 13, 13, 28, 22, 22, 22 ]

10

3

[ 1, 1, 1 ]

[ "train_1st_stage_636" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4728825542853853343440904

4728825542853853343440904258538083206693086895716087541467333950816813475773742020941778102622337661692874663393119687049081573713093246782263672417461848

2025-04-16T17:21:42

DS_dtjyh96dypuu_0

1

VASP

DFT

-49.916206

[ [ -0.00016, 0.000449, 0.001269 ], [ -0.000119, 0.000374, 0.001324 ], [ -0.000118, 0.000178, 0.000278 ], [ -0.000041, 0.000006, 0.000332 ], [ 0.000078, -0.000474, -0.001458 ], [ 0.000081, -0.000501, -0.00145 ], [ -0.0...

[ [ 0.0024655209349064046, -0.000013668904985684336, -0.000026027093054933184 ], [ -0.000013668904985684336, 0.0024942318768854674, 0.00005929433669589095 ], [ -0.000026027093054933184, 0.00005929433669589095, 0.0026728014529769873 ] ]

true

null

0.004795

0.002075

null

CO_9774476682186477332692083

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2932165107624106525988558463512961613131734746725446019013972049201101472556620670803038681505422135012485460996902950688662737342825029386137992147801089

[ [ 3.591106, -1.590789, 0.920499 ], [ -4.390429, -4.453576, -8.234014 ], [ 1.777532, 3.514393, -0.873755 ] ]

[ [ 3.43512, -1.55909, 0.67876 ], [ 2.52839, 0.99334, -0.21832 ], [ 2.84684, 0.16948, -2.8858 ], [ 0.16275, -0.793, -2.90894 ], [ 0.4812, -1.61689, -5.57654 ], [ -2.20306, -2.57886, -5.59985 ], [ 1.79253, -1.15976,...

[ 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_15" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4730591108987050259141140

4730591108987050259141140086498894094461443561802551912942457780163767914679835539831008832983854906164102897449158673889424200070600597321484801069502570

2025-04-16T18:42:23

DS_dtjyh96dypuu_0

1

VASP

DFT

-53.770697

[ [ -0.000153, 0.000008, -0.000012 ], [ 0.000009, 0.000124, 0.000016 ], [ -0.000019, -0.000107, 0.000016 ], [ -0.000058, -0.133313, -0.000082 ], [ -0.000052, 0.133309, -0.000082 ], [ 0.000156, -0.000019, 0.000169 ], [ ...

[ [ 0.01722076058395072, 0.000001061056551400154, 0 ], [ 0.000001061056551400154, 0.015552966930423455, 0 ], [ 0, 0, 0.0009414068214569718 ] ]

true

null

0.135102

0.067166

null

CO_4622331075196215820335468

4622331075196215820335468069121545333232803351398164671335166206869625583246829192378430357769189018408803612765933199369663596263087963868927382926397608

4831809021360994025060122035124018427511341843745967504338855178110445688017172080879077367390077168656458440001623840808551925088087961620893914290700471

[ [ 3.98165, -3.26546, 0 ], [ 3.98165, 3.26546, 0 ], [ 0, 0, 3.99247 ] ]

[ [ 0, 0, 0 ], [ 1.99083, 1.63273, 3.99246 ], [ 1.99083, -1.63273, 3.99246 ], [ 3.98165, -1.3736, 1.99624 ], [ 3.98165, 1.3736, 1.99624 ], [ 3.98165, 0, 3.99246 ], [ 1.67222, 0, 1.99623 ], [ 6.29108, ...

[ true, true, true ]

Ni5Ti3

A5B3

[ "Ni", "Ti" ]

[ 0.625, 0.375 ]

[ 28, 28, 28, 28, 28, 22, 22, 22 ]

8

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_505" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4730526632306804042362033

4730526632306804042362033124969194615996443946303041664241784798093940639737435850391690040932151731489131650163682293047133300138704116928641839737629463

2025-04-16T21:23:51

DS_dtjyh96dypuu_0

1

VASP

DFT

-28.08599

[ [ 0.00002, -0.051248, -0.000025 ], [ 0.00002, 0.051355, 0.000025 ], [ -0.000018, 0.29674, -0.000027 ], [ -0.000022, -0.296847, 0.000026 ] ]

[ [ 0.004919432662838666, -6.241509125883259e-8, -1.2483018251766518e-7 ], [ -6.241509125883259e-8, -0.007123122289914269, -6.241509125883259e-8 ], [ -1.2483018251766518e-7, -6.241509125883259e-8, 0.004852336439735421 ] ]

true

null

0.296847

0.174048

null

CO_8809490555899270571360099

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23299346179365634312374203996212962822162085777492941201044776975353635461825892637246360784035440693211483956056852069837804242948129341605958696059248

[ [ 2.84607, 0, 0 ], [ 0, 4.4277, 0 ], [ 0, 0, 4.28285 ] ]

[ [ 0, 0.11522, 0 ], [ 0, 2.83658, 2.14142 ], [ 1.42304, 2.44694, 0 ], [ 1.42304, 0.50486, 2.14142 ] ]

[ true, true, true ]

Ni2Ti2

NiTi

AB

[ "Ni", "Ti" ]

[ 0.5, 0.5 ]

[ 28, 28, 22, 22 ]

4

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_424" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4757423234342884754501619

4757423234342884754501619700120862107329975587249955960531978709697209983325405309786012685653960109280417471864627109395783990514013017226770688006104821

2025-04-16T21:43:25

DS_dtjyh96dypuu_0

1

VASP

DFT

-49.453346

[ [ 0, 0, 0.047041 ], [ -0.000001, -0.000001, -0.000013 ], [ 0, 0, -0.047213 ], [ -0.000007, -0.000008, -0.046372 ], [ -0.000007, -0.000007, -0.001171 ], [ -0.000008, -0.000008, 0.048012 ], [ 0.000004, 0.000005, ...

[ [ -0.00013344346511138405, 0, 6.241509125883259e-8 ], [ 0, -0.00013350588020264289, 0 ], [ 6.241509125883259e-8, 0, -0.002394867051601406 ] ]

true

null

0.0487

0.033056

null

CO_4992990327428396769542181

4992990327428396769542181718873630548410267199344250579789560955357637719331386934138208165339654260797172044607834340948888014976813084611819044433490532

2400466940183919421547078184217338679810981592277614989729742780099057806024293371037648338732614282582958486949475659801194406622002888599554922371771215

[ [ 0, 2.84577, 0 ], [ 2.84577, 0, 0 ], [ -0.000001, 0, -16.087274 ] ]

[ [ 0, 0, -15.60555 ], [ 1.42289, 1.42289, -1.60874 ], [ 0, 0, -3.69917 ], [ 0, 0, -6.69223 ], [ 0, 0, -9.65226 ], [ 0, 0, -12.61252 ], [ 1.42289, 1.42289, -5.22772 ], [ 1.42289, 1.42289, -8.166...

[ 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_7" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4756568650807138190838103

4756568650807138190838103821255272803371932833102222841160621781541120921211459349517626377013538799431638231852594996440345656002672416836144506013766776

2025-04-16T20:19:31

DS_dtjyh96dypuu_0

1

VASP

DFT

-32.466485

[ [ 0.000043, -0.000074, 0.000103 ], [ 0.163469, 0.163352, 0.236227 ], [ -0.163353, -0.163462, -0.236264 ], [ 0.124855, -0.12491, -0.000078 ], [ -0.125013, 0.125095, 0.000012 ] ]

[ [ 0.005314582605598335, -0.002901178271893056, 0.006734775592101811 ], [ -0.002901178271893056, 0.005313396718864417, 0.006734026611006706 ], [ 0.006734775592101811, 0.006734026611006706, 0.0001393104836897143 ] ]

true

null

0.330492

0.202911

null

CO_4081316417390432619703025

4081316417390432619703025950522876557304812741043996101179748196033344562484044245784036728127532196473728632003521082554353906905226587149266044010090183

4748513831001380032447277587191234640913527672531458914034738348395328509927125294774989285932488753065717212862404426636379249330968235365102369778834596

[ [ -2.21931, 2.95316, 3.14299 ], [ 2.95316, -2.21931, 3.14299 ], [ 1.8789, 1.8789, -2.83219 ] ]

[ [ 0, 0, 0 ], [ 1.63573, 1.63573, -0.49568 ], [ 0.97701, 0.97701, 3.94947 ], [ 0.24747, 2.36527, 1.7269 ], [ 2.36527, 0.24747, 1.7269 ] ]

[ true, true, true ]

AlNi2Ti2

A2B2C

[ "Al", "Ni", "Ti" ]

[ 0.2, 0.4, 0.4 ]

[ 13, 28, 28, 22, 22 ]

5

3

[ 1, 1, 1 ]

[ "train_2nd_stage_378" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4733110424417906040262959

47331104244179060402629599366618497649548963712224623083696631374131433496613740867263740949769344786556923491046210606470179896774199957420433713117986

2025-04-16T21:28:46

DS_dtjyh96dypuu_0

1

VASP

DFT

-77.361561

[ [ 0.000032, 0.463083, 0.079355 ], [ 0.000123, -1.366566, 0.341477 ], [ 0.000096, -0.588817, 0.199574 ], [ 0.000059, -0.000122, -0.000042 ], [ 0.00007, 0.589418, -0.199954 ], [ 0.000145, 1.366113, -0.341787 ], [ -0.00...

[ [ 0.14166184742270832, 3.120754562941629e-7, 0.000002059698011541475 ], [ 3.120754562941629e-7, 0.19351224825961458, 0.0026336671907576997 ], [ 0.000002059698011541475, 0.0026336671907576997, 0.13886640031540773 ] ]

true

null

1.471739

0.803712

null

CO_3181263401957993443654431

3181263401957993443654431053550040915119510982010279424538034356718531941383111801480500479519850082845974631805316193393375946020603200369914609008769586

1287296785552223575645516748514001597290933422611748402723902741681389082425988718607240345753337365701006313917677187715636310653950529549922488644597564

[ [ 4.11237, 0.000062, 0.000032 ], [ -0.000019, 4.21907, -2.14855 ], [ -0.000106, 5.44845, 4.7849 ] ]

[ [ 0.04228, 9.62932, 2.61729 ], [ 2.09857, 2.0511, 0.20004 ], [ 0.04237, 4.12429, 0.47371 ], [ 2.09853, 5.88856, 0.78106 ], [ 0.04231, 7.65275, 1.08837 ], [ 2.0985, 5.507, 3.51063 ], [ 0.04239, 2.14773, -1.055...

[ 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_742" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4733700071698118278792079

4733700071698118278792079628912605751605381791435886335054748507717175007126388827848775143789367268199258871366054461923245179775174832812120497776418164

2025-04-16T17:32:57

DS_dtjyh96dypuu_0

1

VASP

DFT

-111.487205

[ [ -0.28567, -0.000284, 0.430104 ], [ 0.285849, 0.000008, 0.430181 ], [ -0.285434, 0.000328, -0.429933 ], [ 0.285703, 0.000561, -0.430727 ], [ -0.148179, -0.000126, -0.478902 ], [ 0.147781, 0.000262, -0.478047 ], [ -0...

[ [ 0.04279197381232939, -0.0000016852074639884797, -0.000004868377118188941 ], [ -0.0000016852074639884797, 0.01109265967888476, 0.000015978263362261143 ], [ -0.000004868377118188941, 0.000015978263362261143, -0.03191196234936348 ] ]

true

null

0.516868

0.318655

null

CO_8197451741154652830590546

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1976506745255869852675685690100096915046367761700274696526465600808173325899391276071235330454917578554203714508716606821059915484265444777408513258292198

[ [ 5.30005, 0, 0 ], [ 0, 9.35157, 0 ], [ 0, 0, 5.46249 ] ]

[ [ 5.0483, 2.33789, 1.99959 ], [ 2.90178, 7.01368, 4.73084 ], [ 2.39827, 2.33789, 0.73165 ], [ 0.25175, 7.01368, 3.46289 ], [ 5.226, 2.33789, 4.73622 ], [ 2.72408, 7.01368, 2.00498 ], [ 2.57597, 2.33789, 3.457...

[ true, true, true ]

Al4Ti12

AlTi3

A3B

[ "Al", "Ti" ]

[ 0.25, 0.75 ]

[ 13, 13, 13, 13, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22 ]

16

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_251" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4734784092810089550225559

4734784092810089550225559721767702202926151712579629259822200118224694352498337713953166784579669102696556490157877216522779481863694159848631600749716433

2025-04-16T17:13:46

DS_dtjyh96dypuu_0

1

VASP

DFT

-72.101305

[ [ 0.00003, 0.126592, -0.000042 ], [ 0.00003, -0.126548, -0.000042 ], [ -0.000032, -0.146234, -0.000035 ], [ 0.000033, -0.000087, -0.000034 ], [ -0.000032, 0.145851, -0.000035 ], [ 0.000032, -0.000015, 0.000026 ], [ -...

[ [ -0.002238829323454325, 0, 0 ], [ 0, -0.0019418583192447993, -1.8724527377649775e-7 ], [ 0, -1.8724527377649775e-7, -0.021200783708252697 ] ]

true

null

0.146234

0.074278

null

CO_9834115096737811596389078

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2264673169061438791075960793792828013227831850025673241567776300379295935805424765351200091989002345255320524544951211838839381050992483168489990394074713

[ [ 3.92461, 0, 0 ], [ 0, 11.9806, 0 ], [ 0, -0.000001, 3.92403 ] ]

[ [ 0, 0.43973, 0 ], [ 0, 4.2194, 0 ], [ 1.96231, 6.28828, 0 ], [ 0, 8.31987, 0 ], [ 1.96231, 10.3515, 0 ], [ 0, 2.32957, 1.96201 ], [ 1.96231, 2.32956, 0 ], [ 1.96231, 0.41728, 1.96201 ], [...

[ true, true, true ]

Al6NiTi5

A6B5C

[ "Al", "Ni", "Ti" ]

[ 0.5, 0.08333333333333333, 0.4166666666666667 ]

[ 13, 13, 13, 13, 13, 13, 28, 22, 22, 22, 22, 22 ]

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1167" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4737159597845715752232739

4737159597845715752232739343846832270236548007181351350470267550204794080961692662533422304836428894154347692379757821591497585297395546120653551572206761

2025-04-16T16:29:44

DS_dtjyh96dypuu_0

1

VASP

DFT

-50.373861

[ [ 0.002951, -0.006299, -0.006504 ], [ -0.007112, 0.005497, 0.013068 ], [ -0.003886, 0.000933, -0.00431 ], [ 0.008726, -0.000336, -0.001556 ], [ -0.00802, -0.003064, -0.00535 ], [ 0.004681, -0.003812, 0.003636 ], [ 0....

[ [ 0.14335360847127898, 0.00002927267780039248, -0.00005817086505323196 ], [ 0.00002927267780039248, 0.14348499223837882, 0.00009549508962601384 ], [ -0.00005817086505323196, 0.00009549508962601384, 0.14343262597681267 ] ]

true

null

0.015861

0.008615

null

CO_5938373106295475409915720

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12736471786400003803923202744019803148060825478821144033524187169144881558446977419092960827425699847234872730196044966325722417499105205889660956251484477

[ [ 1.42887, 4.25212, 1.77524 ], [ 3.12784, -3.6613, -0.301846 ], [ 3.58042, 0.146533, -3.2305 ] ]

[ [ 3.16697, 0.13225, -2.82695 ], [ 2.0916, 2.18419, -0.32534 ], [ 1.37699, 0.0582, -1.21167 ], [ 3.88138, 2.25821, -1.94015 ], [ 4.73138, -1.69848, -2.97824 ], [ 3.65505, 0.35384, -0.47563 ], [ 2.94063, -1.77274, ...

[ 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_646" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4738445648227008940357295

4738445648227008940357295111501642810647311565307326165012287848913039739576418337518089039830483118104551097709984107260240291624238320913951491456579875

2025-04-16T21:13:40

DS_dtjyh96dypuu_0

1

VASP

DFT

-52.910501

[ [ -0.00116, -0.000001, -0.000601 ], [ 0.001207, -0.000001, 0.000587 ], [ 0.000839, -0.000001, 0.001485 ], [ 0.000041, 0, -0.041393 ], [ 0.000046, -0.000001, 0.040921 ], [ 0.041193, 0.00001, 0.000065 ], [ -0.000184, ...

[ [ 0.003946381390113466, -6.241509125883259e-8, 4.36905638811828e-7 ], [ -6.241509125883259e-8, 0.01912629332008288, 0 ], [ 4.36905638811828e-7, 0, 0.003975529237731341 ] ]

true

null

0.041983

0.021389

null

CO_1431231704434204726086434

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4212121978294040219439413464262672120803523844858030164955613005770835212857281154977122369004437196384537623535999438838956079965599549975417240443839195

[ [ 0, 4.04208, 0 ], [ 4.05913, 0, 4.05913 ], [ 4.05913, 0, -4.05913 ] ]

[ [ 0, 0, 0 ], [ 4.05913, 0, 0 ], [ 2.02956, 0, 2.02956 ], [ 2.02956, 2.02104, 0.0064 ], [ 6.0887, 2.02104, -0.0064 ], [ 4.05273, 2.02104, 2.02956 ], [ 2.02956, 0, -2.02956 ], [ 4.06553, 2.02104, ...

[ true, true, true ]

Al3Ti5

A5B3

[ "Al", "Ti" ]

[ 0.375, 0.625 ]

[ 13, 13, 13, 22, 22, 22, 22, 22 ]

8

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_824" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4738986481214756159049616

4738986481214756159049616912368488728655541685212772452104727605253564216834735140838715056842233980948746530176172181891074819420162203259835119551539511

2025-04-17T17:35:57

DS_dtjyh96dypuu_0

1

VASP

DFT

-60.142977

[ [ 0.008854, 0.008862, -0.000026 ], [ -0.007516, -0.007523, -0.000015 ], [ -0.012496, -0.012507, 0 ], [ -0.000304, -0.000298, 0.000019 ], [ 0.011653, 0.011656, -0.000001 ], [ -0.000048, -0.000053, -0.000032 ], [ -0.00...

[ [ 0.0009339794255971707, 0.0001311965218260661, -2.4966036503533035e-7 ], [ 0.0001311965218260661, 0.0009339794255971707, -1.8724527377649775e-7 ], [ -2.4966036503533035e-7, -1.8724527377649775e-7, 0.0008031573943186576 ] ]

true

null

0.01768

0.011196

null

CO_1248474004461935810419869

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1474156004353390769162156994184953284930423340212834822862639306736283899373076656091031895670636914827680597155086124283622803802765561115251633235095401

[ [ -1.415747, 1.415714, 2.002146 ], [ 1.415715, -1.415747, 2.002146 ], [ 13.566116, 13.566115, 0.000201 ] ]

[ [ 0.3081, 0.3071, 3.99499 ], [ 2.41524, 2.41426, 3.99502 ], [ 5.27256, 5.27158, 3.99508 ], [ 8.14478, 8.1438, 3.99512 ], [ 11.01692, 11.01592, 3.99517 ], [ 1.36177, 1.36078, 1.99281 ], [ 3.83475, 3.83377, 1.9...

[ true, true, true ]

Al5NiTi4

A5B4C

[ "Al", "Ni", "Ti" ]

[ 0.5, 0.1, 0.4 ]

[ 13, 13, 13, 13, 13, 28, 22, 22, 22, 22 ]

10

3

[ 1, 1, 1 ]

[ "train_1st_stage_378" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1023518756820062236650116

10235187568200622366501169557603609111513968127001698956446647894369721325691240553711297014752555499136345787175370898950762783488939327679997569276294075

2025-04-16T15:43:10

DS_dtjyh96dypuu_0

1

VASP

DFT

-56.818906

[ [ -0.005987, 0.006066, 0.001559 ], [ -0.000593, 0.00027, 0.000876 ], [ 0.005244, -0.004993, 0.007973 ], [ -0.005229, 0.005019, -0.007897 ], [ 0.000601, -0.000296, -0.001006 ], [ 0.005982, -0.006089, -0.001709 ], [ 0....

[ [ 0.0002547159874272958, 0.000013793735168202, 0.00006815727965464518 ], [ 0.000013793735168202, 0.0002504093461304363, -0.00007121561912632798 ], [ 0.00006815727965464518, -0.00007121561912632798, 0.000316881418321093 ] ]

true

null

0.01077

0.005712

null

CO_1154605228546464312138624

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8521345065768270269263491487925618008946771600910336592339472414062393414853250309389694654539060803711240566876855464644285659955745644481616701677804381

[ [ -2.833074, -2.933072, 0.054431 ], [ 4.477925, -1.568155, -4.285754 ], [ 4.963073, -4.771085, 1.238633 ] ]

[ [ 2.03724, -4.90691, -3.96755 ], [ 3.35007, -6.10746, -0.25847 ], [ 4.1281, -4.05571, -2.01112 ], [ 2.21212, -2.18531, -0.93828 ], [ 5.12016, -7.83775, -1.39781 ], [ 5.94784, -5.83535, -3.21307 ], [ 3.58037, -6.3...

[ true, true, true ]

Al6Ni5

A6B5

[ "Al", "Ni" ]

[ 0.5454545454545454, 0.45454545454545453 ]

[ 13, 13, 13, 13, 13, 13, 28, 28, 28, 28, 28 ]

11

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_391" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1066428619574807821258826

10664286195748078212588263872357534604605620308912241111073296313539574722280024858693409415778059459358277337819220420382851895187478630252325614909741982

2025-04-16T15:42:26

DS_dtjyh96dypuu_0

1

VASP

DFT

-50.019051

[ [ -0.000008, 0.000008, -0.000145 ], [ 0.000057, -0.000006, -0.000148 ], [ -0.000106, 0.000007, -0.000143 ], [ 0.000026, 0.000001, 0.430695 ], [ 0.000029, -0.000005, -0.429903 ], [ -0.00003, 0.00017, -0.000148 ], [ 0....

[ [ 0.0046861250517131504, -3.120754562941629e-7, -1.2483018251766518e-7 ], [ -3.120754562941629e-7, 0.0046813815047774794, 0 ], [ -1.2483018251766518e-7, 0, -0.02052214442099541 ] ]

true

null

0.430695

0.123083

null

CO_5305342242788377202332089

5305342242788377202332089333792110001511436899153940677760214832572552675084727931570148752533320368409595764756071067656577241760240022319221553472917023

11030469264491828226986612705721388828895620294520918840990764061770103118148349926624776860271320062979284248712158760711369130193079693694576370154845714

[ [ 4.8703, 0, 0 ], [ -2.43515, 4.2178, 0 ], [ 0, 0, 4.65954 ] ]

[ [ 2.43515, 0, 0 ], [ 3.65272, 2.1089, 0 ], [ 1.21758, 2.1089, 0 ], [ 0, 0, 1.16339 ], [ 0, 0, 3.49615 ], [ 0, 2.81187, 2.32977 ], [ 2.43515, 1.40593, 2.32977 ] ]

[ true, true, true ]

Ni3Ti4

A4B3

[ "Ni", "Ti" ]

[ 0.42857142857142855, 0.5714285714285714 ]

[ 28, 28, 28, 22, 22, 22, 22 ]

7

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_465" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1066524303666830217735027

10665243036668302177350275912233090549203005516243404912640468891419968624048472765008796591107002306456984750159766742652787749448392908541577342838205990

2025-04-17T18:06:06

DS_dtjyh96dypuu_0

1

VASP

DFT

-19.026043

[ [ 0.000038, 0.000038, 9.816522 ], [ -0.000036, -0.000035, -9.816265 ], [ 0.000062, -0.000069, -0.000019 ], [ -0.000063, 0.000066, -0.000238 ] ]

[ [ 0.20642455750905936, 0, 5.617358213294933e-7 ], [ 0, 0.206425431320337, 6.241509125883258e-7 ], [ 5.617358213294933e-7, 6.241509125883258e-7, 0.08169898268434402 ] ]

true

null

9.816522

4.908284

null

CO_1028309038296334729025030

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[ [ 3.54125, 0, 0 ], [ 0, 3.54125, 0 ], [ 0, 0, 4.48469 ] ]

[ [ 0.88531, 0.88531, 1.05031 ], [ 2.65594, 2.65594, 3.43437 ], [ 0.88531, 2.65594, 0 ], [ 2.65594, 0.88531, 0 ] ]

[ true, true, true ]

Ni2Ti2

NiTi

AB

[ "Ni", "Ti" ]

[ 0.5, 0.5 ]

[ 28, 28, 22, 22 ]

4

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2158" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1066833933514847163091101

10668339335148471630911015283689255961378439526875707090842132475746354590370366562401692244946358932857600282853173668981606512618531290127671693757358361

2025-04-17T17:35:57

DS_dtjyh96dypuu_0

1

VASP

DFT

-56.912895

[ [ 24.086232, 23.084578, -0.021298 ], [ -0.200572, -1.069227, 0.003643 ], [ 0.281865, 0.376429, 0.001779 ], [ -0.665379, -0.971787, -0.770066 ], [ -0.664337, -0.964419, 0.78497 ], [ 0.461923, 0.461359, 1.257474 ], [ 0...

[ [ 0.13838979867855528, 0.13896070951829984, -0.000032393432363334107 ], [ 0.13896070951829984, 0.24177153440585267, -0.00035738881254807536 ], [ -0.000032393432363334107, -0.00035738881254807536, 0.07669310512011186 ] ]

true

null

33.977176

6.727445

null

CO_3491395126645830195219382

3491395126645830195219382051339291851812590977894576652220309080678200166684919222760272934607198408354853854948576142791758788800294396705782195042974784

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[ [ 3.76806, -0.691942, -0.000151 ], [ -1.02028, 5.63927, 0.001134 ], [ -0.000098, 0.000505, 6.90351 ] ]

[ [ 0.25581, 5.28336, 1.72666 ], [ 2.06603, 0.20602, 5.17812 ], [ 2.55933, 3.315, 5.17748 ], [ 0.14421, 0.39047, 6.77788 ], [ 0.14487, 0.39001, 3.57661 ], [ 2.2406, 1.69483, 6.90049 ], [ 2.24067, 1.69272, 3.455...

[ true, true, true ]

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

[ 1, 1, 1 ]

[ "train_1st_stage_1625", "train_1st_stage_1825", "train_1st_stage_1425", "train_1st_stage_1225" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1066863378055438458098586

10668633780554384580985868194965290995249409601881151369526838783159828779048072063186583179008968477125049220780451846586096489780390773828683969181224753

2025-04-16T16:48:35

DS_dtjyh96dypuu_0

1

VASP

DFT

-21.298162

[ [ -0.068748, -0.495797, 0.544576 ], [ -0.341465, 0.22621, -0.222431 ], [ 0.341383, -0.226164, 0.222378 ], [ 0.068676, 0.495844, -0.544608 ], [ 0.000154, -0.000093, 0.000084 ] ]

[ [ 0.0060905270201281414, 0.00014985863411245702, -0.00026101991164443787 ], [ 0.00014985863411245702, 0.01182572492571975, -0.003962359653475727 ], [ -0.00026101991164443787, -0.003962359653475727, 0.01147607558448777 ] ]

true

null

0.739713

0.482332

null

CO_5016716318767569935655528

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7389683314906145458691821144280999304694676884313981160452771868610333332617034930048441037345670083590120882162035870164667574259543336001004361712705672

[ [ 0.019579, 2.02803, 1.83729 ], [ 5.36964, 1.77598, 0.013771 ], [ -2.3399, 2.07844, -4.32237 ] ]

[ [ 4.9481, 1.97309, -0.19104 ], [ 2.03694, 1.61027, 0.22874 ], [ 3.10981, 4.19795, -0.59776 ], [ 0.17907, 1.80709, -2.01527 ], [ 1.40342, 3.94333, -2.34569 ] ]

[ true, true, true ]

Al4Ni

A4B

[ "Al", "Ni" ]

[ 0.8, 0.2 ]

[ 13, 13, 13, 13, 28 ]

5

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_760" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1067195249636447970879832

10671952496364479708798326284126867412622015324457800344521886442548543903389138885740905499584399864888820737443302864823400276401127629634388998453856279

2025-04-16T16:03:51

DS_dtjyh96dypuu_0

1

VASP

DFT

-41.826645

[ [ 0.050696, -0.000162, -0.062211 ], [ -0.00002, 0.000003, 0.00003 ], [ -0.050739, 0.000164, 0.062208 ], [ 0.050713, 0.000175, -0.062119 ], [ -0.050732, -0.000162, 0.062212 ], [ -0.163638, -0.000017, 0.19842 ], [ 0.16...

[ [ -0.0039670407853201394, 6.241509125883259e-8, 0.004261327940605536 ], [ 6.241509125883259e-8, -0.0004461430723181353, 1.8724527377649775e-7 ], [ 0.004261327940605536, 1.8724527377649775e-7, -0.005441534901218801 ] ]

true

null

0.257297

0.104445

null

CO_1012558021942450607310340

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[ [ 2.16452, 2.80475, 1.78365 ], [ 2.34127, 0, -7.25159 ], [ -2.16452, 2.80475, -1.78365 ] ]

[ [ 4.33682, 2.80474, -5.26289 ], [ 0.04419, 4.20712, -2.25881 ], [ 0.25734, 2.80475, -4.72266 ], [ 2.1723, 2.80475, -7.04655 ], [ 2.42186, 2.80474, -2.93901 ], [ 2.39999, 4.20712, -5.11765 ], [ 2.19417, 1.40237, ...

[ true, true, true ]

Al5Ni2Ti

A5B2C

[ "Al", "Ni", "Ti" ]

[ 0.625, 0.25, 0.125 ]

[ 13, 13, 13, 13, 13, 28, 28, 22 ]

8

3

[ 1, 1, 1 ]

[ "train_1st_stage_1130" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1067939900832220886373302

10679399008322208863733021141485204691567873006118143585373455710690601444890713174141606757014097844684613421048699636219140474088911893146565368772735270

2025-04-16T18:11:19

DS_dtjyh96dypuu_0

1

VASP

DFT

-67.128609

[ [ -0.169471, 0.174551, 0.173817 ], [ -0.000916, 0.003622, 0.005883 ], [ 0.001468, -0.004206, -0.006567 ], [ 0.169875, -0.17448, -0.173617 ], [ -0.103904, 0.107943, 0.106823 ], [ 0.10289, -0.107735, -0.106608 ], [ 0.0...

[ [ 0.003032249963536604, 0.0018012995337299085, 0.0018600321346044697 ], [ 0.0018012995337299085, 0.003164445126822812, -0.001978558392904993 ], [ 0.0018600321346044697, -0.001978558392904993, 0.0033181110815020576 ] ]

true

null

0.299071

0.151982

null

CO_1062019031655050133471846

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[ [ -2.93934, -2.90005, 0.025501 ], [ -0.002431, 2.91755, -2.92448 ], [ 3.01654, -6.05564, -6.05056 ] ]

[ [ -2.77255, -0.1196, -3.03593 ], [ -1.52805, -1.36741, -1.36423 ], [ -1.31172, -1.61527, -4.53113 ], [ -0.06722, -2.86307, -2.85944 ], [ 0.20829, -3.17169, -6.08734 ], [ -0.03152, -5.86664, -5.85859 ], [ 0.04979, ...

[ true, true, true ]

Ni6Ti4

Ni3Ti2

A3B2

[ "Ni", "Ti" ]

[ 0.6, 0.4 ]

[ 28, 28, 28, 28, 28, 28, 22, 22, 22, 22 ]

10

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_877" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4787458403202302314524361

4787458403202302314524361631576365674831287748259683239618449990716982965636905792905154057726662385535249905895400425109156520903443419597766998143031545

2025-04-16T17:25:18

DS_dtjyh96dypuu_0

1

VASP

DFT

-52.256752

[ [ -0.000205, 0.000343, 0.001334 ], [ -0.001128, 0.00117, 0.000705 ], [ -0.000674, 0.000672, -0.001284 ], [ 0.00109, -0.001124, 0.002077 ], [ 0.001084, -0.001029, -0.000695 ], [ 0.000426, -0.000362, -0.002191 ], [ -0....

[ [ -0.0010193632704392536, 0.00009580716508230801, -0.000001622792372729647 ], [ 0.00009580716508230801, -0.0010189887798917007, 0.0000015603772814708146 ], [ -0.000001622792372729647, 0.0000015603772814708146, -0.0011303997177887167 ] ]

true

null

0.002601

0.001552

null

CO_1329947170317930661959776

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[ [ -2.943978, -2.943978, 0.000007 ], [ -0.903185, 0.903183, -4.936857 ], [ 2.571606, -2.571606, -3.574591 ] ]

[ [ -0.49086, 0.4721, -5.29295 ], [ 0.80222, -3.76495, -4.9519 ], [ -0.02696, 0.00822, -2.75727 ], [ -0.98255, -1.98017, -5.65161 ], [ 0.75994, -0.77869, -7.03155 ], [ -0.51865, -2.44408, -3.11588 ], [ 1.23893, -1....

[ 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_1st_stage_211" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4790139709082980727005079

4790139709082980727005079654339894647564197603899027357830278575871965123786875447832239300045990182744129334047065688331465831739362514781735372595146643

2025-04-16T17:18:32

DS_dtjyh96dypuu_0

1

VASP

DFT

-76.96349

[ [ -0.000093, -0.000276, -0.000123 ], [ 0.000063, 0.000055, -0.011425 ], [ 0.000136, 0.000119, 0.011517 ], [ -0.00082, -0.000182, -0.004725 ], [ -0.000763, -0.00008, 0.004685 ], [ 0.000888, 0.000085, 0.004824 ], [ 0.0...

[ [ 0.0027755991082802846, -0.000023031168674509222, 2.4966036503533035e-7 ], [ -0.000023031168674509222, 0.0023744573167597677, -8.113961863648235e-7 ], [ 2.4966036503533035e-7, -8.113961863648235e-7, 0.0015027057371476533 ] ]

true

null

0.035029

0.011675

null

CO_9060102238230845146843324

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[ [ 3.616773, -0.510068, -0.000004 ], [ -1.035606, 5.73553, 3.591868 ], [ 1.035616, -5.73556, 3.591867 ] ]

[ [ 1.85447, 0.05436, 1.79819 ], [ 1.08167, -5.42619, 3.65357 ], [ 0.04607, 0.30936, 3.53466 ], [ 3.14568, -3.86898, 3.6344 ], [ 2.11006, 1.86656, 3.55385 ], [ 1.59891, -1.75782, 3.5539 ], [ 0.5633, 3.97771, 3....

[ true, true, true ]

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

[ 1, 1, 1 ]

[ "train_1st_stage_195" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4791623144300236014893452

4791623144300236014893452044991243885132410526529444666217495505175462427578503861325876302281375207811005654738793021822011230264533651021014979870627567

2025-04-16T18:09:37

DS_dtjyh96dypuu_0

1

VASP

DFT

-50.040556

[ [ 0.000039, -0.000035, 0.000083 ], [ 0.000033, -0.000015, 0.00007 ], [ -0.000024, 0.000028, 0.000082 ], [ -0.000053, -0.000016, 0.153618 ], [ -0.000053, -0.000026, -0.153715 ], [ -0.000161, 0.00018, -0.000055 ], [ 0....

[ [ 0.010551333592396905, -1.8724527377649775e-7, 0 ], [ -1.8724527377649775e-7, 0.010553830196047258, -1.2483018251766518e-7 ], [ 0, -1.2483018251766518e-7, -0.01225551524412807 ] ]

true

null

0.153715

0.044016

null

CO_1973059940415841214074965

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[ [ 4.88699, 0, 0 ], [ -2.44349, 4.23226, 0 ], [ 0, 0, 4.68934 ] ]

[ [ 2.44349, 0, 0 ], [ 3.66524, 2.11613, 0 ], [ 1.22175, 2.11613, 0 ], [ 0, 0, 1.18065 ], [ 0, 0, 3.50869 ], [ 0, 2.8215, 2.34467 ], [ 2.44349, 1.41075, 2.34467 ] ]

[ true, true, true ]

Ni3Ti4

A4B3

[ "Ni", "Ti" ]

[ 0.42857142857142855, 0.5714285714285714 ]

[ 28, 28, 28, 22, 22, 22, 22 ]

7

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_546" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4785157782779532263942521

4785157782779532263942521481785184143065542400944349457207212746747617977312546233097012655160537416698072657113049750760913276315858273066742720726845202

2025-04-16T21:13:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-58.012362

[ [ 0.01655, -0.000045, 0.000063 ], [ -0.017263, 0.00007, -0.000097 ], [ 0.000235, 0.000009, -0.000017 ], [ 0.00044, -0.000004, 0.000011 ], [ 0.020391, 0.000003, -0.000005 ], [ -0.019812, -0.000013, 0.000014 ], [ 0.019...

[ [ 0.0018152180990806278, 0, 1.2483018251766518e-7 ], [ 0, 0.0019879830716850767, 0 ], [ 1.2483018251766518e-7, 0, 0.0019878582415025587 ] ]

true

null

0.020391

0.014327

null

CO_1387345516173281717991054

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6610459322504383476946265638009636359470911691251041991231839014034128537496906868722023330949932444153779248501103213238912835455603886057592444872137900

[ [ 0.000001, 2.109201, 2.109199 ], [ 12.951232, -0.000004, -0.000003 ], [ -0.000001, 2.109205, -2.109204 ] ]

[ [ 0.12303, 2.10722, -2.10543 ], [ 3.10702, 2.10722, -2.10544 ], [ 8.0905, 2.10724, 0.00372 ], [ 1.61498, 2.1072, 0.00379 ], [ 4.71215, 2.1072, 0.00379 ], [ 6.54865, 2.10721, -2.10542 ], [ 9.63245, 2.10721, -2...

[ true, true, true ]

Ni3Ti5

A5B3

[ "Ni", "Ti" ]

[ 0.375, 0.625 ]

[ 28, 28, 28, 22, 22, 22, 22, 22 ]

8

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_257" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4763271060329394442481221

4763271060329394442481221731740194020912333817469037301926030217513038550123507034049526381627129347845173594769117780352620383735675381382224400670331461

2025-04-16T17:45:01

DS_dtjyh96dypuu_0

1

VASP

DFT

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