colabfit/AlNiTi_CMS_2019 · Datasets at Hugging Face

PO_1001553628309682549967782

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2025-04-16T17:18:29

DS_dtjyh96dypuu_0

1

VASP

DFT

-51.674478

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[ true, true, true ]

Ni2Ti5

A5B2

[ "Ni", "Ti" ]

[ 0.2857142857142857, 0.7142857142857143 ]

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

7

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_251" ]

null

data/MD/5202/MD_1086845055867124744315202.json

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2025-04-16T16:08:10

DS_dtjyh96dypuu_0

1

VASP

DFT

-203.377784

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null

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0.438494

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Al5Ti24

A24B5

[ "Al", "Ti" ]

[ 0.1724137931034483, 0.8275862068965517 ]

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

29

2

3

[ 1, 1, 1 ]

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null

data/MD/5202/MD_1086845055867124744315202.json

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PO_1001862569342485993000515

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2025-04-16T20:59:49

DS_dtjyh96dypuu_0

1

VASP

DFT

-44.14817

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true

null

1.312265

0.800423

null

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[ true, true, true ]

NiTi5

A5B

[ "Ni", "Ti" ]

[ 0.16666666666666666, 0.8333333333333334 ]

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

6

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_815" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1001979397667443287941398

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2025-04-16T17:24:20

DS_dtjyh96dypuu_0

1

VASP

DFT

-39.664734

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[ true, true, true ]

Al2Ti4

AlTi2

A2B

[ "Al", "Ti" ]

[ 0.3333333333333333, 0.6666666666666666 ]

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

6

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_430" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1002417717675515873764025

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2025-04-16T20:40:01

DS_dtjyh96dypuu_0

1

VASP

DFT

5.017992

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null

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[ 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_2349" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1000295357743508149821071

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2025-04-17T18:06:06

DS_dtjyh96dypuu_0

1

VASP

DFT

-59.673923

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true

null

2.885767

1.287563

null

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[ true, true, true ]

Ni5Ti4

A5B4

[ "Ni", "Ti" ]

[ 0.5555555555555556, 0.4444444444444444 ]

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

9

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2322" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4931796011157073137918019

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2025-04-16T20:42:25

DS_dtjyh96dypuu_0

1

VASP

DFT

-32.303087

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true

null

0.427278

0.218701

null

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[ 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_1st_stage_2275" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4936643591229338912185262

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2025-04-16T20:04:36

DS_dtjyh96dypuu_0

1

VASP

DFT

-33.706211

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[ [ 0.5383474510877096, -0.05341458543894388, -0.014809353533165724 ], [ -0.05341458543894388, 0.9945648184557505, 0.024782099229593253 ], [ -0.014809353533165724, 0.024782099229593253, 0.34434387122970556 ] ]

true

null

58.35289

16.458539

null

CO_1886156069259129838940913

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[ true, true, true ]

Al6Ni3Ti3

Al2NiTi

A2BC

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

[ 0.5, 0.25, 0.25 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1901", "train_1st_stage_1701", "train_1st_stage_1501", "train_1st_stage_1301" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4922615848579091003652520

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2025-04-17T18:48:22

DS_dtjyh96dypuu_0

1

VASP

DFT

-22.922108

[ [ 0.000002, -0.000001, -0.228681 ], [ 0.000001, -0.000002, 0.228651 ], [ 0.000001, -0.000001, 0.000002 ], [ -0.000004, 0.000004, 0.000028 ] ]

[ [ -0.01523034332370655, -6.241509125883259e-8, 6.241509125883259e-8 ], [ -6.241509125883259e-8, -0.015230405738797807, 6.241509125883259e-8 ], [ 6.241509125883259e-8, 6.241509125883259e-8, -0.0023987367872594536 ] ]

true

null

0.228681

0.114341

null

CO_4171940624735276033532152

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[ [ 1.95214, 1.95214, 0 ], [ -1.95214, 1.95214, 0 ], [ 0, 0, 7.17049 ] ]

[ [ 0, 0, 0.2779 ], [ 0, 0, 3.30734 ], [ 0, 1.95214, 1.79262 ], [ 0, 1.95214, 5.37786 ] ]

[ true, true, true ]

Al2NiTi

A2BC

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

[ 0.5, 0.25, 0.25 ]

[ 13, 13, 28, 22 ]

4

3

[ 1, 1, 1 ]

[ "train_2nd_stage_97" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4924433588026369207106076

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2025-04-16T22:03:29

DS_dtjyh96dypuu_0

1

VASP

DFT

-51.221962

[ [ -1.799211, -5.969783, 5.832714 ], [ 3.567006, 2.292293, 4.134091 ], [ -1.135982, -1.146562, -0.327992 ], [ 3.28572, 27.414288, 17.431946 ], [ -5.250256, 3.246204, 0.817866 ], [ 1.454453, -1.68726, -1.882748 ], [ 0....

[ [ 0.2434855152269115, 0.06154876979215999, 0.05119878728416407 ], [ 0.06154876979215999, 0.48231879679666334, 0.12918244924623482 ], [ 0.05119878728416407, 0.12918244924623482, 0.3406972695229083 ] ]

true

null

32.6529

9.624396

null

CO_3343069637062897439772981

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[ [ 4.15388, -1.37963, -0.155489 ], [ -1.20124, 6.44539, -0.059699 ], [ -0.007118, -0.034536, 5.6047 ] ]

[ [ 0.32488, 0.54497, 5.41561 ], [ 2.29137, 1.41286, 5.05291 ], [ 0.6839, 4.2385, 5.33251 ], [ 0.39056, 3.48779, 2.53101 ], [ 0.55393, -0.01559, 2.63687 ], [ 2.12489, 2.04373, 3.0595 ], [ 0.15202, 2.10297, 4.44...

[ 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_1272", "train_1st_stage_1672", "train_1st_stage_1472", "train_1st_stage_1872" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4929659958537600201054715

4929659958537600201054715794612050162403128373138250637661309124117707026693802123000905903590734848921530093363811012627362108757452339380988357411595423

2025-04-17T18:16:17

DS_dtjyh96dypuu_0

1

VASP

DFT

-49.616384

[ [ 0.001245, 0.001273, 0.000992 ], [ -0.069465, -0.063885, 0.054087 ], [ 0.069187, 0.064131, -0.053945 ], [ -0.001516, -0.001105, -0.000797 ], [ 0.0116, 0.007095, 0.107989 ], [ -0.011917, -0.006865, -0.107814 ], [ 0.0...

[ [ 0.008785236170136981, -0.0012154714871745057, -0.0002616440625570262 ], [ -0.0012154714871745057, 0.008831360922577258, 0.00013618972912677268 ], [ -0.0002616440625570262, 0.00013618972912677268, 0.007763313880956114 ] ]

true

null

0.108842

0.052658

null

CO_4025693005144668955969700

4025693005144668955969700062870931506864275611877257081863797124609322476843781303249158533122978967662450261402146923779520578198834562717546522425773423

6772303585216476658056999127623392571551045123980875916230495171058935863743340602637666178155268419355161454399043717475980596763199116767238495772066520

[ [ 2.69947, -3.02078, -0.081775 ], [ -3.87189, -3.39046, -2.57033 ], [ 3.28836, 0.373141, -5.44574 ] ]

[ [ 2.34741, -0.488, -4.73203 ], [ 1.05041, -4.37824, -4.29123 ], [ 1.06446, -1.73519, -1.13061 ], [ 0.35635, -2.2315, -6.05378 ], [ 3.0557, -2.62228, -2.96004 ], [ -0.94083, -3.49115, -2.4618 ], [ 2.70162, -2.8701...

[ 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_742" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4914922830958772557666330

4914922830958772557666330054577933871146446623740255163205744841008168181835066431303802537736678163235560046537827701071077086235084605973612989997051529

2025-04-16T21:29:37

DS_dtjyh96dypuu_0

1

VASP

DFT

-64.544094

[ [ 0.180479, 0.043776, 0.221921 ], [ -0.107874, -0.10382, -0.097468 ], [ 0.108045, -0.103568, -0.097498 ], [ -0.180495, 0.044089, 0.22207 ], [ -0.068219, -0.104659, -0.094875 ], [ -0.42484, 0.25129, 0.128719 ], [ 0.42...

[ [ 0.014178711451086479, -1.2483018251766518e-7, -0.000005492528030777267 ], [ -1.2483018251766518e-7, 0.016425342660948156, -0.002659943944177668 ], [ -0.000005492528030777267, -0.002659943944177668, 0.01076934950616401 ] ]

true

null

0.510102

0.265556

null

CO_2900480899011462334364263

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[ [ -4.71505, 0.022024, 2.70056 ], [ 4.71505, 0.022022, 2.70057 ], [ -0.000001, 6.62569, -2.64586 ] ]

[ [ -2.37043, 0.68131, 3.17335 ], [ 1.86161, 5.94616, 0.92377 ], [ 0.49592, 2.6113, -0.45387 ], [ 0.0129, 3.99416, 1.85042 ], [ 0.43224, 1.3592, 2.32171 ], [ -0.47104, 5.37073, -0.48106 ], [ -1.88649, 2.05788, ...

[ true, true, true ]

Al4Ti6

Al2Ti3

A3B2

[ "Al", "Ti" ]

[ 0.4, 0.6 ]

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

10

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_336" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4914158737227041756288248

4914158737227041756288248926694081649513252902350092483431518897625484350903106728261415822248006162707076393103242053089097750339137154612274620577618316

2025-04-16T21:28:46

DS_dtjyh96dypuu_0

1

VASP

DFT

-38.426594

[ [ 0.000226, 0.00002, -0.000033 ], [ 0.000033, -0.000132, 0.000177 ], [ 0.000075, 0.000091, 0.000137 ], [ 0.000119, 0.00003, -0.000055 ], [ 0.278478, 0.003115, 0.094505 ], [ -0.278932, -0.003123, -0.094732 ] ]

[ [ 0.020382958767488215, 0.00019354919799363982, 0.011311237328473193 ], [ 0.00019354919799363982, -0.013244295119850497, 0.00008731871267110679 ], [ 0.011311237328473193, 0.00008731871267110679, -0.009459631231188667 ] ]

true

null

0.294596

0.098243

null

CO_4925068502654872844935392

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10584695154820444292987288113627550159057760501455247371153494057662458433385115559896880378552123716390557004980606746231154379338470449375123606203208079

[ [ -4.04061, 2.40051, 0.237019 ], [ 0.084598, -4.94765, -0.151846 ], [ -1.40847, 2.32583, 4.13721 ] ]

[ [ -5.34833, 0.60385, 4.24647 ], [ -1.96185, -0.4484, 0.06668 ], [ -1.91955, -2.92223, -0.00924 ], [ -2.62379, -1.75932, 2.05936 ], [ -1.37597, 0.72324, 2.56957 ], [ -3.95621, 0.70578, 1.70098 ] ]

[ true, true, true ]

AlNi3Ti2

A3B2C

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

[ 0.16666666666666666, 0.5, 0.3333333333333333 ]

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

6

3

[ 1, 1, 1 ]

[ "train_2nd_stage_813" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4918685066480751142134662

4918685066480751142134662468469844523722283254030985481378507423877144293972270702002567379716164592894460905464389261613179473473173008090583943428743909

2025-04-17T18:37:27

DS_dtjyh96dypuu_0

1

VASP

DFT

-16.133621

[ [ 0, -0.000001, 0.000007 ], [ 0, 0.000001, -0.000007 ], [ 0, 0, 0 ] ]

[ [ 0.0008612658442806308, 0, 0 ], [ 0, 0.0008607041084593012, 0 ], [ 0, 0, -0.018923506688582933 ] ]

true

null

0.000007

0.000005

null

CO_3395645908745980866860259

3395645908745980866860259275418893994545478674321871678810673160955241278998439243762936588293446757368892569647823861865832758895892228651185987348583167

5116492580915723116954519211268529634951334182325025128669575516253753254073011132544275015305096801456670545453274816147841948061610966382299037666917921

[ [ 2.22485, -3.85356, 0 ], [ 2.22485, 3.85356, 0 ], [ 0, 0, 2.75687 ] ]

[ [ 2.22485, 1.28452, 1.37843 ], [ 2.22485, -1.28452, 1.37844 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Al2Ti

A2B

[ "Al", "Ti" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 13, 13, 22 ]

3

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_356" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4918244219765761921131416

4918244219765761921131416769153965382275533457281312484718582871392121073269382836715157178986465009623665731586433913559891943740556610259800782317225160

2025-04-16T18:44:29

DS_dtjyh96dypuu_0

1

VASP

DFT

-87.992951

[ [ -0.06035, -0.008788, 0.049217 ], [ 0.000049, 0.000014, 0.000276 ], [ 0.060454, 0.008469, -0.049443 ], [ 0.180319, 0.758953, 0.10108 ], [ -0.005739, -1.190192, -0.347308 ], [ 0.005963, 1.190554, 0.347379 ], [ -0.180...

[ [ 0.006533549337883336, 0.0014500898152164574, -0.006155750790493622 ], [ 0.0014500898152164574, 0.036586852684650034, 0.0011390754154736945 ], [ -0.006155750790493622, 0.0011390754154736945, 0.006519256281985063 ] ]

true

null

1.240212

0.612299

null

CO_1366663756212945477642081

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7363341060175650929916628219262954858653743360233972797601012882669797677135030325469740188660626997566861743965872164344571145280485087241701566345416829

[ [ -4.14364, 0.20026, -4.15056 ], [ -0.011648, 5.52477, -1.79984 ], [ 6.23177, 0.121732, -2.06254 ] ]

[ [ 0.01757, 0.00151, -0.02388 ], [ 2.07997, 0.11093, -2.06891 ], [ 4.13073, 5.74513, -5.91377 ], [ -2.12526, 1.83396, -4.07077 ], [ -0.00564, 3.95906, -3.90027 ], [ 4.15394, 1.78758, -2.03739 ], [ 2.12991, 4.11294...

[ true, true, true ]

Ni3Ti9

NiTi3

A3B

[ "Ni", "Ti" ]

[ 0.25, 0.75 ]

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

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_410" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4908099646625084891252620

4908099646625084891252620765351857607763853163398987444135743082300978850905053927040901704648240936212434275846345831692303363919679004463265765740869870

2025-04-16T17:06:57

DS_dtjyh96dypuu_0

1

VASP

DFT

-7.438844

[ [ -0.000129, -0.000065, -0.000044 ], [ 0.000129, 0.000065, 0.000044 ] ]

[ [ -0.008101478845396469, 0.0002788082126532051, 0.00018974187742685104 ], [ 0.0002788082126532051, -0.008498438825802644, 0.00009780444800259065 ], [ 0.00018974187742685104, 0.00009780444800259065, -0.00857564629368982 ] ]

true

null

0.000151

null

CO_1308697640594162131320671

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[ [ 4.70886, 0.861659, 0.586306 ], [ 3.43274, 3.33648, 0.586306 ], [ 3.43274, 1.77006, 2.88838 ] ]

[ [ 2.89359, 1.49206, 1.01525 ], [ 8.68074, 4.47615, 3.04574 ] ]

[ true, true, true ]

Al2

Al

A

[ "Al" ]

[ 1 ]

[ 13, 13 ]

2

1

3

[ 1, 1, 1 ]

[ "train_2nd_stage_542" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1004952534234685894073078

10049525342346858940730783996185771744009268404464021248378542571539539677446593949123737790253981030338916748920502685743059105640060333206696581466824636

2025-04-16T20:08:38

DS_dtjyh96dypuu_0

1

VASP

DFT

-42.449889

[ [ 0.000182, -0.000677, 0.000587 ], [ -0.000196, 0.000701, -0.000604 ], [ 0.000117, 0.000263, 0.000153 ], [ -0.000102, 0.000269, 0.000165 ], [ 0.000046, 0.000063, -0.000144 ], [ 0.000017, -0.00006, -0.000185 ], [ -0.0...

[ [ 0.002603208626223389, -4.993207300706607e-7, 6.241509125883259e-8 ], [ -4.993207300706607e-7, 0.0024794395002571243, -5.617358213294933e-7 ], [ 6.241509125883259e-8, -5.617358213294933e-7, 0.002473946972226347 ] ]

true

null

0.000946

0.000431

null

CO_7346649808382733919335311

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11911037747358855693586376267916928868177056753537158173111876787978739393499017634085896536648956631394689527382570410901556330112455505086251119517508756

[ [ 4.53695, 0, 0 ], [ 0, 4.53695, 0 ], [ 0, 0, 4.53695 ] ]

[ [ 0, 0, 0 ], [ 2.26848, 2.26848, 2.26848 ], [ 3.40271, 2.26848, 0 ], [ 1.13424, 2.26848, 0 ], [ 0, 3.40271, 2.26848 ], [ 0, 1.13424, 2.26848 ], [ 2.26848, 0, 1.13424 ], [ 2.26848, 0, 3.40271 ...

[ true, true, true ]

Al2Ni6

AlNi3

A3B

[ "Al", "Ni" ]

[ 0.25, 0.75 ]

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

8

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_440" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1005458478930637810654669

10054584789306378106546691143818895883528457737553612425481679838375969635370167229997223042150634829138676766194725787670898682673372332289948314793652325

2025-04-16T21:13:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-78.123653

[ [ 1.023961, -0.000004, 0.000001 ], [ 0.81476, -0.000003, -0.000003 ], [ -0.014019, -0.000003, -0.000001 ], [ -0.733983, -0.000019, 0.000005 ], [ -1.284731, 0.000023, 0.000006 ], [ 0.117231, -0.000033, 0.000008 ], [ 0...

[ [ 0.08405352958699222, 2.4966036503533035e-7, 0.0000012483018251766516 ], [ 2.4966036503533035e-7, 0.1101985871644046, 4.36905638811828e-7 ], [ 0.0000012483018251766516, 4.36905638811828e-7, 0.11019952339077346 ] ]

true

null

1.284731

0.65193

null

CO_1070563431538278483923809

1070563431538278483923809698948721830586428508195138350979145668073648425374078035326532999122535798495230790673298479082214521680914678719068669320998731

403505374056622367213587737435572696332016667010759572589656764098309346033517492419378199919169906588037272072933463419127233190719329181916096635028216

[ [ 0, 1.84826, 1.84826 ], [ 22.0243, 0, 0 ], [ 0, 1.84826, -1.84826 ] ]

[ [ 0.06005, 0, 0 ], [ 1.79199, 1.84826, 0 ], [ 3.68834, 0, 0 ], [ 5.57723, 1.84826, 0 ], [ 7.32719, 3.69651, 0 ], [ 12.8889, 1.84826, 0 ], [ 8.97821, 1.84826, 0 ], [ 11.1677, 0, 0 ], [ ...

[ true, true, true ]

Ni6Ti6

NiTi

AB

[ "Ni", "Ti" ]

[ 0.5, 0.5 ]

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

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2284" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1005539989915154910476031

10055399899151549104760316338501541634129689013061258235259592042027745581270965696502677599780622398692611625607519341323996539775052703529160788902743043

2025-04-16T18:14:48

DS_dtjyh96dypuu_0

1

VASP

DFT

-66.54488

[ [ -0.066245, 0.114507, -0.000001 ], [ -0.002109, 0.003612, -0.000001 ], [ 0.004951, -0.008604, -0.000001 ], [ 0.056788, -0.098319, -0.000001 ], [ -0.073778, 0.127599, -0.000001 ], [ 0.013716, -0.023805, -0.000001 ], [ ...

[ [ 0.0008987148990359303, 0.006305921500062374, 0 ], [ 0.006305921500062374, -0.006368711081868759, -6.241509125883259e-8 ], [ 0, -6.241509125883259e-8, -0.003862932413100407 ] ]

true

null

0.340774

0.139537

null

CO_4232512508886498028928728

4232512508886498028928728932211772604332090715585777043803556335713132512294640359252921328153209893876341873276973111135128750939586711269807089828603245

13223263782706995638160913384894799161114527212405977644120812755609897635860875986594232718909035272907544356517750348146188411095711398927491431365733678

[ [ 0, 0, 4.00906 ], [ 3.47439, 2.00784, 0 ], [ -5.0711, 8.77511, 0 ] ]

[ [ 3.00646, 2.14924, 0 ], [ 1.50193, 4.75268, 0 ], [ -0.02543, 7.39564, 0 ], [ -2.76602, 8.12802, 0 ], [ 1.26555, 1.15173, 2.00453 ], [ -0.23721, 3.75213, 2.00453 ], [ 0.47886, 2.51304, 0 ], [ -0.94896...

[ true, true, true ]

Al6Ni4Ti2

Al3Ni2Ti

A3B2C

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

[ 0.5, 0.3333333333333333, 0.16666666666666666 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_991" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1004079517728318470170191

10040795177283184701701915869018162005647686175626237241950514679075152949250058982789535061705134414454790701652206817495788453162583208878131929277198802

2025-04-16T17:44:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-19.819359

[ [ 0.000001, 0.000001, 0.000116 ], [ -0.000003, -0.00001, 2.407053 ], [ 0.000001, 0.000009, -2.407168 ] ]

[ [ 0.03992581040663254, 0, 0 ], [ 0, 0.03992562316135877, -1.2483018251766518e-7 ], [ 0, -1.2483018251766518e-7, 0.025507737080568436 ] ]

true

null

2.407168

1.604779

null

CO_1080620634184529236407827

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[ [ 1.68452, -2.91767, 0 ], [ 1.68452, 2.91767, 0 ], [ 0, 0, 4.61558 ] ]

[ [ 0, 0, 0 ], [ 1.68452, 0.97256, 1.15897 ], [ 1.68452, -0.97256, 3.45661 ] ]

[ true, true, true ]

NiTi2

A2B

[ "Ni", "Ti" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 28, 22, 22 ]

3

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2316" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1004751511472037813868512

10047515114720378138685128888750039853481004904452928226216011160410397453798869989578463609770891459896088607444463438704232880910340104339685572435337096

2025-04-16T20:29:44

DS_dtjyh96dypuu_0

1

VASP

DFT

-88.512581

[ [ -0.158967, 0.001745, 0.284695 ], [ -0.158964, 0.001744, 0.284732 ], [ 0.157015, 0.000527, -0.25798 ], [ 0.157055, 0.000519, -0.257877 ], [ 0.006463, -0.001751, -0.00127 ], [ 0.006362, -0.001747, -0.001308 ], [ 0.00...

[ [ -0.0007288834357206468, -0.0003948378673033749, -0.008672015194593458 ], [ -0.0003948378673033749, -0.00429153684477481, 0.0007636486415518166 ], [ -0.008672015194593458, 0.0007636486415518166, 0.004039567121362903 ] ]

true

null

0.326106

0.158843

null

CO_1329669766685172196195632

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13067754245299251831441955935877008607331741596008936448151232644518084463447677258981473425927075936831215813389414138287561098929986622109600002696410827

[ [ 1.78568, -2.10462, 1.10008 ], [ 1.78628, 2.10418, 1.10848 ], [ 0.003762, 0.001284, 23.809 ] ]

[ [ 1.21704, 0.0003, 10.2312 ], [ 1.2189, 0.00094, 22.1357 ], [ 3.32439, -0.00033, 2.89503 ], [ 3.32628, 0.00031, 14.7995 ], [ 1.81751, 0.00002, 5.31269 ], [ 1.81941, 0.00066, 17.2172 ], [ 0.20662, 0.00037, 7.8...

[ true, true, true ]

Al2Ni8Ti4

AlNi4Ti2

A4B2C

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

[ 0.14285714285714285, 0.5714285714285714, 0.2857142857142857 ]

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

14

3

[ 1, 1, 1 ]

[ "train_2nd_stage_571" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4940863831299133204488695

4940863831299133204488695545797543228638455408361521076311589871087984885458412983377570388405981108383226214297677787534271532837552580190429232762322329

2025-04-16T15:43:58

DS_dtjyh96dypuu_0

1

VASP

DFT

-43.611659

[ [ -0.025567, -0.098694, 0.000036 ], [ 0.025452, 0.098637, 0.000037 ], [ -0.098879, 0.025305, 0.000037 ], [ 0.098631, -0.025393, 0.000037 ], [ -0.00013, -0.000062, -0.000023 ], [ 0.000184, 0.000104, -0.000009 ], [ 0.0...

[ [ 0.004522659927706268, -0.000002995924380423964, -1.2483018251766518e-7 ], [ -0.000002995924380423964, 0.00452946317265348, -6.241509125883259e-8 ], [ -1.2483018251766518e-7, -6.241509125883259e-8, -0.0022604249450298808 ] ]

true

null

0.102066

0.051056

null

CO_1156315197897156757264152

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[ [ 0, 0, 3.81171 ], [ 4.83101, 2.8518, 0 ], [ -2.85179, 4.83103, 0 ] ]

[ [ -2.31617, 4.26001, 0 ], [ 1.56952, 3.44232, 0 ], [ -0.95407, 1.9526, 0 ], [ 0.20744, 5.74973, 0 ], [ 1.05258, 1.43565, 1.90586 ], [ 2.04218, 5.27707, 1.90586 ], [ 3.46807, 2.86156, 1.90586 ], [ -0.3...

[ 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_473" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4942055686803112814397412

4942055686803112814397412220963161214019426394793046052571960358715833624184112631928487387001636555249815886397023758879606842433139028534215866708843229

2025-04-16T18:55:31

DS_dtjyh96dypuu_0

1

VASP

DFT

-36.946116

[ [ 0.005876, -0.000902, 0.022827 ], [ -0.000111, 0.00001, -0.00029 ], [ -0.005729, 0.000905, -0.022655 ], [ -0.108272, -0.002498, -0.169201 ], [ 0.108513, 0.002449, 0.170241 ], [ 0.196653, 0.008999, 0.266963 ], [ -0.1...

[ [ -0.002248503662599444, 0.0002948488911067251, -0.002902239328444456 ], [ 0.0002948488911067251, -0.002203377551619308, -0.0006076109134047352 ], [ -0.002902239328444456, -0.0006076109134047352, -0.0008514666749529942 ] ]

true

null

0.332602

0.159196

null

CO_1882494032785775677442025

1882494032785775677442025839765057185963115469786283401067445027966481098553083631239366911446632647902187477411074339263658240654450835173496751013725158

1922450598101875626376302427591079175379105408243277551940744723133813727821458570407091066381375246922861756998057544897061813951008959312152724690259777

[ [ -0.563364, 3.7223, 0.323125 ], [ 3.90284, -1.23942, -1.01026 ], [ -2.81569, 0.039057, -5.35908 ] ]

[ [ -2.69432, 0.05964, -5.38469 ], [ 2.29937, 0.54407, -2.25862 ], [ 0.57452, 2.30698, -3.48136 ], [ 0.93473, 2.14541, -0.99234 ], [ -0.23884, 0.18215, -2.51464 ], [ -1.82032, 1.96812, -3.75322 ], [ -0.29948, 0.398...

[ true, true, true ]

Al3Ni4

A4B3

[ "Al", "Ni" ]

[ 0.42857142857142855, 0.5714285714285714 ]

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

7

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_579" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1006075865059053262717369

10060758650590532627173698948390349687995301446605639967207521149489858976412932781915517451051709824695353900520184656651779815202252157945330734377549942

2025-04-16T16:49:30

DS_dtjyh96dypuu_0

1

VASP

DFT

-13.204621

[ [ -0.00001, 0.000002, -0.000179 ], [ 0.00001, -0.000004, -0.000179 ], [ -0.000008, -0.000007, 8.691667 ], [ 0.000008, 0.000008, -8.691309 ] ]

[ [ 0.15827337430088156, 0, -8.113961863648235e-7 ], [ 0, 0.15827343671597283, -5.617358213294933e-7 ], [ -8.113961863648235e-7, -5.617358213294933e-7, 0.08305738473050124 ] ]

true

null

8.691667

4.345834

null

CO_7676016369070991416441727

7676016369070991416441727386771386805139199078452228207676284590585153263515223951050823404007847182446291231709933833739558594476860617013625896102936636

6249613908854143335168324628222751890610020268679762311206155204259425090020919823689175703227714882184713813551437854395602666939371352885026326376284428

[ [ 3.5082, 0, 0 ], [ 0, 3.5082, 0 ], [ 0, 0, 4.44283 ] ]

[ [ 0.87705, 2.63115, 0 ], [ 2.63115, 0.87705, 0 ], [ 0.87705, 0.87705, 1.04051 ], [ 2.63115, 2.63115, 3.40232 ] ]

[ true, true, true ]

Al2Ni2

AlNi

AB

[ "Al", "Ni" ]

[ 0.5, 0.5 ]

[ 13, 13, 28, 28 ]

4

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2072" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1006148128286710177017901

10061481282867101770179011867931851412310680784614404431761057880389558237070022470053156301199573854399114226991012137767945272167785620053386523509204641

2025-04-16T21:56:50

DS_dtjyh96dypuu_0

1

VASP

DFT

-56.242171

[ [ 0.081356, -0.000016, -0.121817 ], [ -0.081514, 0.000016, -0.121816 ], [ 0.081875, -0.000016, 0.121871 ], [ -0.081835, 0.000015, 0.121858 ], [ 0.122751, -0.000016, 0.053873 ], [ -0.1228, 0.00002, 0.053585 ], [ 0.123...

[ [ -0.04861330454385819, 6.241509125883259e-8, 0.0000024341885590944705 ], [ 6.241509125883259e-8, -0.023558576195646358, 1.2483018251766518e-7 ], [ 0.0000024341885590944705, 1.2483018251766518e-7, -0.041532936591456224 ] ]

true

null

0.3921

0.224172

null

CO_4179646139107439907330648

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12877446154008420963323901273870521951361890748914532006916033905843973352867132626463654121450104822176976515199642479001740127485296742843621066154790630

[ [ 5.16931, 0, 0 ], [ 0, 3.89499, 0 ], [ 0, 0, 7.67964 ] ]

[ [ 0.35262, 0.97375, 1.70488 ], [ 2.23203, 2.92124, 5.5447 ], [ 2.93727, 0.97375, 2.13495 ], [ 4.81669, 2.92124, 5.97477 ], [ 0.80284, 0.97375, 4.39078 ], [ 1.78182, 2.92124, 0.55096 ], [ 3.38749, 0.97375, 7.1...

[ true, true, true ]

Al8Ni4

Al2Ni

A2B

[ "Al", "Ni" ]

[ 0.6666666666666666, 0.3333333333333333 ]

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

12

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_145" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4958820409301252637808110

4958820409301252637808110779485101784938402074127119698772107054140103857185121319887773546074287556646040792797664870502966133559754697730699943353800860

2025-04-16T21:37:17

DS_dtjyh96dypuu_0

1

VASP

DFT

-49.939688

[ [ 0.007729, 0.038917, 0.124388 ], [ -0.007739, 0.038911, -0.124387 ], [ 0.000018, 0.240713, 0.000003 ], [ 0.083734, -0.03673, 0.084709 ], [ -0.000028, -0.23327, 0.000013 ], [ -0.083703, -0.036729, -0.084709 ], [ -0.1...

[ [ 0.007496114875277051, -3.120754562941629e-7, 0.00779932738861246 ], [ -3.120754562941629e-7, -0.007302440847100894, -2.4966036503533035e-7 ], [ 0.00779932738861246, -2.4966036503533035e-7, 0.004451194648214904 ] ]

true

null

0.240713

0.155899

null

CO_1170490871477399266855702

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[ [ 0, 4.9635, 0 ], [ -5.69304, 0, 4.63111 ], [ 2.86489, 0, 4.63138 ] ]

[ [ 0.00646, 4.94665, 0.01049 ], [ 0.00578, 4.94665, 4.6208 ], [ -2.8404, 0.00594, 4.6312 ], [ -4.2817, 2.48125, 4.64051 ], [ 1.43857, 2.50504, 4.63133 ], [ -1.3991, 2.48125, 4.62189 ], [ 1.40587, 0.83581, 2.33...

[ true, true, true ]

Al11Ti

A11B

[ "Al", "Ti" ]

[ 0.9166666666666666, 0.08333333333333333 ]

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

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_607" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4968378467297958077309611

4968378467297958077309611350648146946164496758671083123472034295318676635026939419627881542434172096441035501256055877014228699461791422345261721852044613

2025-04-16T16:32:13

DS_dtjyh96dypuu_0

1

VASP

DFT

-62.838702

[ [ -0.069536, 0.069347, 0.045637 ], [ 0.001412, -0.000282, 0.000664 ], [ 0.071247, -0.071408, -0.045882 ], [ 0.046681, -0.046638, 0.361174 ], [ -0.048868, 0.048891, -0.361505 ], [ 0.165505, -0.165772, -0.00284 ], [ 0....

[ [ 0.08374769563982393, 0.008064404281188722, -0.0027261663560032893 ], [ 0.008064404281188722, 0.08374807013037149, 0.002727414657828466 ], [ -0.0027261663560032893, 0.002727414657828466, 0.08371567669800815 ] ]

true

null

0.375309

0.215245

null

CO_1040377187269096531735920

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[ [ -2.45715, -2.45724, -0.000112 ], [ -0.521988, 0.522236, -5.82172 ], [ 4.20983, -4.20946, -4.65581 ] ]

[ [ 1.21591, -6.10619, -10.4262 ], [ -0.98523, -1.44844, -1.84069 ], [ -1.95562, -2.93509, -3.73283 ], [ -0.55103, -4.33955, -5.43183 ], [ -0.18868, -4.70174, -8.72718 ], [ -0.55813, -1.8753, -5.54808 ], [ -1.13108, ...

[ 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_2nd_stage_776" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4965474584903497203002893

4965474584903497203002893626976853535199069954590772182202187598353803049897989287530065527572181671888489535666003624913482238719191934554246987694670126

2025-04-16T15:44:44

DS_dtjyh96dypuu_0

1

VASP

DFT

-26.91514

[ [ -0.000002, -0.000001, 0.000146 ], [ 0, 0.000001, -0.000096 ], [ 0.000009, -0.000033, -0.000039 ], [ -0.000007, 0.000033, -0.000011 ] ]

[ [ 0.02495810978694316, 1.2483018251766518e-7, 6.241509125883259e-8 ], [ 1.2483018251766518e-7, 0.02495711114548302, -1.2483018251766518e-7 ], [ 6.241509125883259e-8, -1.2483018251766518e-7, 0.00986145958871303 ] ]

true

null

0.000146

0.000082

null

CO_1916995512377104275394579

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4602487592659072647687753279499679489215383490313318832856468323620459348430550506027468148477534233478036715117949334063626451377903777224860671073089658

[ [ 1.79918, -3.11627, 0 ], [ 1.79918, 3.11627, 0 ], [ 0, 0, 5.01539 ] ]

[ [ 0, 0, 0 ], [ 0, 0, 2.5077 ], [ 1.79918, 1.03876, 1.25385 ], [ 1.79918, -1.03876, 3.76155 ] ]

[ 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_2147" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4967921264904816978140110

4967921264904816978140110703738307582014392432584900913958863450417075322933771144942705462343802131025964692381219660929822323812950195393585875851883494

2025-04-16T19:56:50

DS_dtjyh96dypuu_0

1

VASP

DFT

-42.893542

[ [ -0.228687, 0.228916, -0.313584 ], [ 0.240445, -0.240092, -0.075067 ], [ 0.385022, -0.384895, 0.358416 ], [ 0.000069, 0.000164, 0.000102 ], [ -0.384812, 0.385197, -0.358334 ], [ -0.240289, 0.240422, 0.075071 ], [ 0....

[ [ 0.011010583833879395, 0.0025173878757424944, 0.005322821397644501 ], [ 0.0025173878757424944, 0.011017699154282903, -0.005317266454522465 ], [ 0.005322821397644501, -0.005317266454522465, 0.010266034210252782 ] ]

true

null

0.651813

0.359258

null

CO_1299638170298143217838325

12996381702981432178383254957878475613824109867524051472680077726481617883521739985316091218333898936845913595709529045302347538888507423375045623202996172

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[ [ -2.70065, -2.70088, -0.000896 ], [ -2.29576, 2.29727, -5.06209 ], [ 5.18151, -5.18057, -1.40932 ] ]

[ [ -4.61754, -0.75438, -4.47741 ], [ 3.09084, -5.76228, -2.05184 ], [ -2.9052, -2.46707, -3.01348 ], [ -1.82928, -0.8416, -4.97825 ], [ -1.15826, -4.21427, -1.88182 ], [ 0.72787, -3.39875, -4.25191 ], [ -1.74167, ...

[ 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_2nd_stage_851" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1007650428468926917187775

10076504284689269171877756896357103210037031216266532295357580265355596884249710365467628298713113985220577974699628780670157607694156919064657321499390392

2025-04-16T16:30:40

DS_dtjyh96dypuu_0

1

VASP

DFT

-60.148957

[ [ -0.407387, 0.423931, 0.419796 ], [ 0.149627, -0.129864, -0.120304 ], [ 0.107089, -0.108668, -0.10679 ], [ 0.100726, -0.094497, -0.081902 ], [ 0.080296, -0.047429, -0.047459 ], [ 0.034914, -0.068403, -0.068111 ], [ ...

[ [ 0.07815137131228322, -0.010455776087679634, -0.011235839898232522 ], [ -0.010455776087679634, 0.07678473047407983, 0.009871446003314443 ], [ -0.011235839898232522, 0.009871446003314443, 0.0763128099690718 ] ]

true

null

2.115226

0.583358

null

CO_1258604553764115312977890

12586045537641153129778904494169802810005022671913849144524386579419644645303284364618707078305031219886344085799014996624243065784639929474048897716280792

11217548985304268080534541609954562182888643555848203803579156153111962205979574940297335894767662605647188824205906822197812706139589631973157228019067277

[ [ -2.82869, -2.85953, -0.021573 ], [ 0.00841, 2.85005, -2.85675 ], [ 2.81292, -5.62431, -5.62392 ] ]

[ [ -2.6771, -0.12158, -2.98893 ], [ 0.02447, -2.81035, -5.67419 ], [ -1.45029, -1.35602, -1.36624 ], [ 0.02081, 0.02322, -2.83378 ], [ -1.33853, -1.45414, -4.3176 ], [ -1.37964, -4.24996, -4.26495 ], [ 1.42664, -4...

[ true, true, true ]

Al2Ni6Ti2

AlNi3Ti

A3BC

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

[ 0.2, 0.6, 0.2 ]

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

10

3

[ 1, 1, 1 ]

[ "train_2nd_stage_750" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1006578076245299155123371

10065780762452991551233712203646563799857011634650362080966717642363660698589922201221826572910910045375606328279086836299501564887488149014312042065147539

2025-04-16T19:03:49

DS_dtjyh96dypuu_0

1

VASP

DFT

-39.553012

[ [ -0.00003, 0.687007, 0.000029 ], [ -0.000095, 0.358947, -0.000019 ], [ 0.000123, -0.358309, 0.000019 ], [ -0.000018, -0.687379, -0.000029 ], [ 0.000154, -0.88817, 0.000047 ], [ -0.000133, 0.887904, -0.000047 ] ]

[ [ 0.030103859570686356, 0.000003495245110494624, -6.241509125883259e-8 ], [ 0.000003495245110494624, -0.009891543662699787, -1.2483018251766518e-7 ], [ -6.241509125883259e-8, -1.2483018251766518e-7, 0.0032943309317324423 ] ]

true

null

0.88817

0.644619

null

CO_1402812892437994224972660

1402812892437994224972660287297780830512185243776759694809125594558050316674186074014749075103201474223285168676152053244508932734465287857112925513499928

12287581033846976802850659445910403751632391542309675360413156629991529299159324769603017290928297822907083384928149831209324502565678515310358394866205381

[ [ -1.91388, 5.30003, 0 ], [ -1.91327, -5.30028, 0 ], [ 0, 0, 3.72209 ] ]

[ [ -1.91329, -5.14477, 0 ], [ -1.91338, -3.27252, 1.86105 ], [ -1.9135, -1.43898, 0 ], [ -1.91358, 0.43327, 1.86105 ], [ -1.91373, 1.98779, 0 ], [ -1.91376, 3.90102, 1.86105 ] ]

[ true, true, true ]

Ni4Ti2

Ni2Ti

A2B

[ "Ni", "Ti" ]

[ 0.6666666666666666, 0.3333333333333333 ]

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

6

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_623" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1006975772452108331664738

10069757724521083316647382782647708180036468556796912646720446828991595160200600242046611976963427105566931114065158376301439341990244686217167816707584589

2025-04-16T16:26:20

DS_dtjyh96dypuu_0

1

VASP

DFT

-16.01619

[ [ -0.000013, -0.000013, -0.000119 ], [ -0.000229, -0.000228, -0.136898 ], [ 0.000242, 0.000241, 0.137017 ] ]

[ [ 0.0031213162987629587, -0.0005613613307819403, 0.00013631455930929035 ], [ -0.0005613613307819403, 0.0031213787138542172, 0.00013631455930929035 ], [ 0.00013631455930929035, 0.00013631455930929035, -0.0005788375563344133 ] ]

true

null

0.137017

0.091345

null

CO_3067291727717649385370485

3067291727717649385370485069368965898986617806503449962985564101031418009193890541674907081653392201913036884601899490892685406348886972441069907729044548

[ [ -0.005147, 2.91261, -0.034204 ], [ 2.91261, -0.005147, -0.034204 ], [ 1.39977, 1.39977, -4.19498 ] ]

[ [ 0, 0, 0 ], [ 1.43621, 1.43621, -1.38817 ], [ 2.87102, 2.87102, -2.87522 ] ]

[ true, true, true ]

AlNi2

A2B

[ "Al", "Ni" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 13, 28, 28 ]

3

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_593" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1007066551166470380840203

10070665511664703808402036342606332414301766627467187651043837741906869434993711265644684637938439786861313088324515447820278717648217674696590140397526454

2025-04-16T16:07:34

DS_dtjyh96dypuu_0

1

VASP

DFT

-53.752474

[ [ -0.000002, 0.002814, 0.000019 ], [ 0, 0.000692, 0.000052 ], [ -0.000001, -0.00002, -0.000033 ], [ -0.000001, -0.003313, -0.000082 ], [ -0.000003, -0.00094, -0.000084 ], [ -0.000004, 0.001222, 0.000048 ], [ -0.00001...

[ [ -0.0006298931009841383, -6.241509125883259e-8, -1.8724527377649775e-7 ], [ -6.241509125883259e-8, -0.0006288320444327383, -0.000011484376791625196 ], [ -1.8724527377649775e-7, -0.000011484376791625196, -0.0006586040429632014 ] ]

true

null

0.004576

0.001865

null

CO_6809750598842033660179723

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7805840191062342860941424506429946669760295460919020752746972717283243591427303022588877068781913216635160216891825349610486649598263065405749790562261270

[ [ 3.993473, 0.000001, -0.000001 ], [ 0.000001, -0.011343, -3.947301 ], [ 0, 10.046484, -2.001605 ] ]

[ [ 0.00575, 9.97421, -2.01891 ], [ 2.00248, 2.01626, -3.97044 ], [ 0.00575, 4.00626, -3.97612 ], [ 2.00248, 5.99628, -3.98179 ], [ 0.00575, 8.0962, -3.98761 ], [ 0.00575, 2.01239, -1.99683 ], [ 0.00575, 6.01148, ...

[ true, true, true ]

Al7Ti3

A7B3

[ "Al", "Ti" ]

[ 0.7, 0.3 ]

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

10

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_115" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1007136893320227001328221

1007136893320227001328221128894142843403856363856692253032218814466407017200731755496359353393880627278147643969476045120450416990483764534984096516140184

2025-04-16T21:37:22

DS_dtjyh96dypuu_0

1

VASP

DFT

-116.829472

[ [ 0.000086, -0.000118, 0.000301 ], [ 0.000086, -0.000118, -0.000247 ], [ -0.00004, 0.000153, -0.000053 ], [ -0.00001, -0.000024, 0.000069 ], [ -0.000736, 0.000383, 0.001086 ], [ -0.000778, 0.000375, -0.001076 ], [ -0...

[ [ 0.03946855744807033, 8.113961863648235e-7, -0.000012046112612954688 ], [ 8.113961863648235e-7, 0.03946712190097138, 0.0000016852074639884797 ], [ -0.000012046112612954688, 0.0000016852074639884797, 0.009968189394765634 ] ]

true

null

0.521077

0.195325

null

CO_1022015639952388492283599

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[ [ 5.59856, 0, 0 ], [ -2.79928, 4.84849, 0 ], [ 0, 0, 9.18023 ] ]

[ [ 5.59855, 0, 0 ], [ 5.59855, 0, 4.59011 ], [ 0, 3.23233, 2.29506 ], [ 2.79928, 1.61616, 6.88517 ], [ -1.39964, 2.42425, 0 ], [ -1.39964, 2.42425, 4.59011 ], [ 0, 1.59614, 6.88517 ], [ -1.41698, 4...

[ true, true, true ]

Ni4Ti12

NiTi3

A3B

[ "Ni", "Ti" ]

[ 0.25, 0.75 ]

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

16

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_419" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1007266274174072244972556

1007266274174072244972556127344464094554132999152565363731114511596524493955029627983818484964514274088481093895971925257305476643637927561386801165746916

2025-04-16T17:44:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-52.767145

[ [ 0.000039, 0.000198, 0.000036 ], [ 0.000033, -0.00046, 0.00003 ], [ -0.000039, 0.000225, -0.000043 ], [ -0.000031, 0.759692, 0.000027 ], [ -0.000045, -0.759683, 0.000043 ], [ 0.000034, 0.75931, -0.000031 ], [ -0.000...

[ [ -0.03237839032634073, -1.8724527377649775e-7, 0 ], [ -1.8724527377649775e-7, -0.03203317245658813, -6.241509125883259e-8 ], [ 0, -6.241509125883259e-8, -0.0323866291183869 ] ]

true

null

0.759692

0.379859

null

CO_1029935158771176433546251

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[ [ 0, 0, 3.93981 ], [ 3.93981, 0, 0 ], [ 0, 8.03169, 0 ] ]

[ [ 0, 0, 0 ], [ 0, 4.01584, 0 ], [ 1.96991, 0, 1.96991 ], [ 1.96991, 1.89201, 0 ], [ 1.96991, 6.13968, 0 ], [ 0, 1.89201, 1.96991 ], [ 1.96991, 4.01584, 1.96991 ], [ 0, 6.13968, 1.96991 ] ]

[ 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_440" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1007494477973210949580467

10074944779732109495804675208062224542044112028447425012721814051676592168258944078366265011919408492263927610661851407111399610026559329100954410366965489

2025-04-16T16:05:18

DS_dtjyh96dypuu_0

1

VASP

DFT

-54.041141

[ [ 0.093324, 0.064464, 0.055759 ], [ 0.090228, -0.023261, -0.061325 ], [ 0.094946, -0.053713, -0.012752 ], [ 0.07453, -0.071971, 0.0328 ], [ -0.028144, -0.11066, -0.068308 ], [ -0.165888, -0.010989, -0.093869 ], [ -0....

[ [ -0.010079288257206356, 0.0008278113553658965, -0.0034359507737987335 ], [ 0.0008278113553658965, -0.006493666094568942, -0.007704893355537846 ], [ -0.0034359507737987335, -0.007704893355537846, 0.005584340630019009 ] ]

true

null

0.193567

0.119193

null

CO_1198503631525457038079074

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4787091387639079225073408911504029510584122102025181944707790181943929168991437165251938784050122806654605067290341064061805265985934932869614958148776141

[ [ -5.0111, 3.02207, 0.731077 ], [ -4.04557, -6.73108, 0.094969 ], [ -1.66552, 1.9916, 4.13672 ] ]

[ [ -0.46907, 0.10493, 0.45797 ], [ -5.02379, 2.97841, 4.34158 ], [ -5.90328, 0.50318, 0.69616 ], [ -5.09086, -2.00526, 0.69765 ], [ -4.75874, -2.07886, 3.86829 ], [ -6.87571, -3.43496, 2.25732 ], [ -4.51923, 0.698...

[ true, true, true ]

Al9Ni3

Al3Ni

A3B

[ "Al", "Ni" ]

[ 0.75, 0.25 ]

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

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_1084" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1008770643834463300868535

10087706438344633008685359109106212289554971237982910834829492168791656159341999197459730482245469424276138558313166365036506885000235925298901614566541964

2025-04-17T17:35:57

DS_dtjyh96dypuu_0

1

VASP

DFT

-72.985518

[ [ -0.20522, -0.104862, 0.104856 ], [ 0.205436, 0.104963, -0.104958 ], [ -0.000164, -0.000094, 0.000072 ], [ 0.000066, 0.000058, -0.000045 ], [ 0.218266, 0.111023, -0.111041 ], [ -0.075775, -0.039838, 0.039816 ], [ -0...

[ [ 0.008257079667904737, 0.000736310831580448, -0.000736310831580448 ], [ 0.000736310831580448, 0.004297154202988106, -0.0032115061056319713 ], [ -0.000736310831580448, -0.0032115061056319713, 0.004297466278444399 ] ]

true

null

0.293156

0.181915

null

CO_3316087487732961627087837

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11633674701572524411688565988679681301115489550108776110993302970428672149390089899501092652339623655790731822829858794047813238128314528279815799130302369

[ [ 0, 2.08907, 2.08907 ], [ 8.11112, 6.07497, -6.07497 ], [ -2.59614, 2.54256, -2.54256 ] ]

[ [ -2.29892, 2.69429, -2.69429 ], [ 0.87033, 4.3123, -4.3123 ], [ 0.58377, 2.23202, -2.23201 ], [ -0.7143, 4.54783, -2.45876 ], [ 2.58179, 6.23059, -4.14151 ], [ 4.72012, 6.27775, -6.27774 ], [ -1.16389, 2.38431, ...

[ true, true, true ]

Ni3Ti7

A7B3

[ "Ni", "Ti" ]

[ 0.3, 0.7 ]

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

10

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_500" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1009043570669527317659701

1009043570669527317659701128492197694612693545098987614775983171953694663922210502199957251285467094296712271137687778523103331998636648912611723740466639

2025-04-16T18:26:36

DS_dtjyh96dypuu_0

1

VASP

DFT

-48.069101

[ [ -0.002768, -0.000399, 0.018956 ], [ 0.002752, 0.00029, -0.019226 ], [ -0.00504, -0.015287, 0.010802 ], [ 0.005024, 0.015199, -0.010849 ], [ 0.038291, 0.083623, -0.157677 ], [ -0.00009, -0.000042, 0.000365 ], [ -0.0...

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true

null

0.182541

0.063227

null

CO_7855116486413545126067718

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[ [ 3.12101, -0.58264, 0.48104 ], [ 2.00021, 1.59291, -0.29164 ], [ 5.71927, 2.18364, -2.19101 ], [ 6.63126, 6.01174, -3.39603 ], [ 3.68951, 0.5319, -1.78105 ], [ 4.61597, 4.39102, -3.03974 ], [ 8.38501, 5.08013, ...

[ true, true, true ]

Ni4Ti3

A4B3

[ "Ni", "Ti" ]

[ 0.5714285714285714, 0.42857142857142855 ]

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

7

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_1016" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1009242112734090523895610

100924211273409052389561025751063862519522176900965016411330738628233120136976238173732916239383077771182956599814038707427959304219813023860358398287797

2025-04-16T16:52:26

DS_dtjyh96dypuu_0

1

VASP

DFT

-81.628997

[ [ -0.043235, -0.000001, -0.104957 ], [ -0.042962, -0.000005, -0.104175 ], [ 0.025924, 0.000019, 0.075882 ], [ 0.025735, -0.000069, 0.075346 ], [ -0.107943, -0.000012, -0.270079 ], [ -0.108058, 0.000084, -0.270271 ], [ ...

[ [ -0.0015250503398183152, -0.0000011234716426589865, 0.00850936146677294 ], [ -0.0000011234716426589865, -0.0035536656359128915, -0.0000033079998367181266 ], [ 0.00850936146677294, -0.0000033079998367181266, 0.008917618578696964 ] ]

true

null

0.293512

0.140686

null

CO_4400620061129352496340393

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[ [ 1.92856, -2.09788, -0.81434 ], [ 1.92942, 2.09707, -0.814385 ], [ -0.00075, 0.000174, 21.3686 ] ]

[ [ 1.91771, -1.0491, 4.50377 ], [ 1.91775, 1.04848, 15.188 ], [ 2.72062, 1.04818, 1.04493 ], [ 2.71979, -1.04919, 11.7292 ], [ 2.23178, -1.0492, -0.10155 ], [ 2.23183, 1.04836, 10.5827 ], [ 1.36324, 1.04848, 3...

[ true, true, true ]

Al4Ni8Ti2

Al2Ni4Ti

A4B2C

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

[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]

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

14

3

[ 1, 1, 1 ]

[ "train_2nd_stage_414" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1009197576521927303335399

10091975765219273033353993194909090274942097527520944198544279220963075670420018097738443312891746146327045716671786642651105463797739360239098454761498044

2025-04-16T17:08:59

DS_dtjyh96dypuu_0

1

VASP

DFT

-2.817623

[ [ 5.297754, 12.310348, -6.250904 ], [ 0.152862, 1.819806, -2.930009 ], [ -1.871214, 5.474021, 4.751593 ], [ -2.286034, 2.823108, 3.43898 ], [ -1.061058, 1.133246, 2.072418 ], [ 1.638222, 0.678449, -2.107757 ], [ -2.1...

[ [ 1.9276517082479199, 0.11301094876143632, 0.3890009327990314 ], [ 0.11301094876143632, 0.8170556747647181, 0.059037561010452114 ], [ 0.3890009327990314, 0.059037561010452114, 0.6912708534262492 ] ]

true

null

25.212653

8.977035

null

CO_3540406820695317933343362

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[ [ 1.72437, 0.179119, 0.512403 ], [ -1.28687, 6.82357, 4.66395 ], [ 1.16084, -5.56862, 4.26477 ] ]

[ [ 1.32717, -0.16738, 0.60697 ], [ 0.55475, 2.97365, 5.00059 ], [ 1.001, -1.64097, 4.3014 ], [ 1.02344, 1.01091, 2.63413 ], [ 0.20943, -0.33295, 6.42275 ], [ 1.16695, 0.75135, 4.90982 ], [ 1.64842, -4.19598, 4...

[ true, true, true ]

Al5Ni5Ti2

A5B5C2

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

[ 0.4166666666666667, 0.4166666666666667, 0.16666666666666666 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1743", "train_1st_stage_1943", "train_1st_stage_1543" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1009491127550416602602878

10094911275504166026028787313495700622902448952848429164828059738179805771397490859655931094281484530294349464506492807438377442479315527918895625444696332

2025-04-16T21:09:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-63.38408

[ [ 0.290252, -0.313785, 0.454205 ], [ -0.195945, 0.212177, -0.306895 ], [ 0.196074, -0.212306, 0.307017 ], [ -0.290316, 0.313712, -0.453847 ], [ 0.053885, -0.059167, 0.084389 ], [ -0.053995, 0.059285, -0.084654 ], [ -...

[ [ 0.004080074515589885, 0.016501364242101416, 0.008462550148328815 ], [ 0.016501364242101416, 0.003805947434781093, -0.007504416082414476 ], [ 0.008462550148328815, -0.007504416082414476, -0.01115313990231457 ] ]

true

null

0.623706

0.291981

null

CO_5012074470038574842866929

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[ [ -1.64451, 1.60557, 2.16165 ], [ 2.67465, 2.60962, 0.096481 ], [ -3.01629, 6.10634, -9.1328 ] ]

[ [ -1.27944, 1.27061, 1.64367 ], [ -0.62731, 3.31734, 0.6196 ], [ 0.07166, 5.40089, -2.69884 ], [ -1.95085, 4.83799, -3.81941 ], [ 1.25257, 4.12221, -0.8507 ], [ -1.80822, 4.59602, -1.22854 ], [ -0.12172, 5.69781,...

[ true, true, true ]

Ni4Ti5

A5B4

[ "Ni", "Ti" ]

[ 0.4444444444444444, 0.5555555555555556 ]

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

9

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_649" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4976384734975231458605036

497638473497523145860503659204279942207974168176706656103593431235558984259083638249200986961913300379042062656471392057248080128592122208379535260238996

2025-04-16T16:23:10

DS_dtjyh96dypuu_0

1

VASP

DFT

-41.54781

[ [ -0.000017, -0.097348, 0.007627 ], [ 0.000016, 0.137765, -0.082958 ], [ 0.000024, 0.112077, -0.209807 ], [ -0.000039, -0.491905, -0.161418 ], [ -0.000015, 0.384526, 0.504865 ], [ 0.000031, -0.045115, -0.058309 ] ]

[ [ -0.007294826205967317, -0.0000024341885590944705, 0.0000014355470989531495 ], [ -0.0000024341885590944705, -0.010742011696192641, 0.0004457061666793235 ], [ 0.0000014355470989531495, 0.0004457061666793235, -0.004047930743591587 ] ]

true

null

0.634625

0.287065

null

CO_6764400523034888580791952

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[ [ -1.59673, 2.08243, -4.06187 ], [ 1.59673, 2.0824, -4.06185 ], [ 0, -8.16824, 3.85894 ] ]

[ [ 0, -5.83725, 1.89123 ], [ 0, -3.68985, -0.05152 ], [ 0, 0.48384, -4.12278 ], [ 0, -3.50713, -4.26843 ], [ 0, -1.86726, -2.00783 ], [ 0, 2.43433, -6.29977 ] ]

[ true, true, true ]

Ni3Ti3

NiTi

AB

[ "Ni", "Ti" ]

[ 0.5, 0.5 ]

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

6

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_194" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4974225511123312365709662

4974225511123312365709662065624933346575111131912345264435908785561042318810775809006192931171567430133807308372898163431393757093626227924614992802187597

2025-04-16T18:09:37

DS_dtjyh96dypuu_0

1

VASP

DFT

-57.405471

[ [ 0.184595, -0.107121, -0.112224 ], [ 0.037851, 0.046717, 0.095866 ], [ -0.048562, -0.00109, -0.028796 ], [ 0.058856, 0.003164, 0.02755 ], [ 0.04176, 0.029663, 0.097791 ], [ -0.156451, 0.025455, -0.03393 ], [ 0.01173...

[ [ -0.0013989094403842146, -0.0011749640929475233, -0.000037199394390264215 ], [ -0.0011749640929475233, -0.005141880048085146, 0.000622216044759302 ], [ -0.000037199394390264215, 0.000622216044759302, -0.004790982405027989 ] ]

true

null

0.241132

0.105364

null

CO_4522893781309790624777511

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[ [ 0.887646, 3.42205, -1.52067 ], [ 4.65363, -4.55423, -2.65843 ], [ -0.450461, 1.75146, -6.05557 ] ]

[ [ 5.38638, -1.15355, -4.3201 ], [ 1.80926, -1.46117, -2.22624 ], [ 1.51251, 3.55789, -5.71586 ], [ 1.35816, 0.94991, -1.93589 ], [ 3.04838, -0.42278, -4.03804 ], [ 4.41984, 0.47225, -6.09205 ], [ 0.27228, 2.50869...

[ 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_968" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4439928108452411647558632

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2025-04-16T18:07:53

DS_dtjyh96dypuu_0

1

VASP

DFT

-79.02354

[ [ 0.189962, -0.105284, -0.136897 ], [ -0.30058, 0.255575, 0.177976 ], [ -0.107172, 0.063701, 0.002219 ], [ 0.024232, -0.144096, -0.174564 ], [ 0.036459, -0.031912, -0.02278 ], [ 0.112018, 0.085774, 0.053823 ], [ 0.00...

[ [ 0.009318385879669927, 0.0022512499266148325, -0.0018648380966313997 ], [ 0.0022512499266148325, 0.014949163337585508, 0.0016782169737674904 ], [ -0.0018648380966313997, 0.0016782169737674904, 0.007152956703535991 ] ]

true

null

0.432831

0.199247

null

CO_9954294908589009864739397

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[ [ -0.00321, 4.91723, 0.016678 ], [ -5.53323, 0.005379, 4.27516 ], [ 2.94, 0.024453, 3.87276 ] ]

[ [ -0.09441, 0.8775, 0.07889 ], [ -3.34531, 4.54088, 4.2312 ], [ 0.8291, 4.49449, 3.94384 ], [ -3.48334, 2.10648, 4.15143 ], [ 0.7643, 2.03409, 3.94326 ], [ -1.32402, 3.27681, 3.99041 ], [ -4.02247, 0.83064, 6...

[ true, true, true ]

Al2Ni5Ti5

A5B5C2

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

[ 0.16666666666666666, 0.4166666666666667, 0.4166666666666667 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1156" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1011339965224351563369020

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2025-04-16T20:04:32

DS_dtjyh96dypuu_0

1

VASP

DFT

-20.532861

[ [ -0.000016, 0.000001, -0.000016 ], [ 0.000023, 0.000002, 0.000023 ], [ 0.000019, 0.000002, 0.00002 ], [ -0.000026, -0.000005, -0.000027 ] ]

[ [ -0.004315504239818202, -6.241509125883259e-8, 0 ], [ -6.241509125883259e-8, -0.00431612839073079, 0 ], [ 0, 0, -0.00431562907000072 ] ]

true

null

0.000038

0.00003

null

CO_1209523121752513538692384

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[ [ 0, 3.9557, 0 ], [ 2.79711, 0, 2.79711 ], [ 2.79711, 0, -2.79711 ] ]

[ [ 0, 0, 0 ], [ 4.19566, 1.97785, 1.39855 ], [ 1.39855, 1.97785, 1.39855 ], [ 2.79711, 0, 0 ] ]

[ true, true, true ]

Al3Ti

A3B

[ "Al", "Ti" ]

[ 0.75, 0.25 ]

[ 13, 13, 13, 22 ]

4

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_984" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1011428160168625692038867

10114281601686256920388675206086572550391924252650300111342883142445387826300211532969971602916462677178545147368806742710192254370631430065849356713520241

2025-04-16T21:17:22

DS_dtjyh96dypuu_0

1

VASP

DFT

-56.820668

[ [ -0.006055, 0.006093, 0.002119 ], [ -0.000878, 0.000618, 0.001507 ], [ 0.004401, -0.00427, 0.007428 ], [ -0.004362, 0.004204, -0.007274 ], [ 0.000912, -0.000631, -0.001682 ], [ 0.005977, -0.006141, -0.002375 ], [ 0....

[ [ 0.0008138303749239181, 0.000020409734841638254, 0.00010816535315155687 ], [ 0.000020409734841638254, 0.000827998600639673, -0.00010779086260400387 ], [ 0.00010816535315155687, -0.00010779086260400387, 0.0007272606433479172 ] ]

true

null

0.009632

0.005703

null

CO_7546065110976661358468927

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[ [ -2.833488, -2.933495, 0.054439 ], [ 4.478672, -1.568469, -4.286564 ], [ 4.963817, -4.771798, 1.23868 ] ]

[ [ 2.03757, -4.90765, -3.96831 ], [ 3.35059, -6.10838, -0.25865 ], [ 4.12881, -4.0564, -2.01151 ], [ 2.21244, -2.18562, -0.93858 ], [ 5.121, -7.83897, -1.39827 ], [ 5.94887, -5.83636, -3.21382 ], [ 3.581, -6.37599...

[ 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_114" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1011455452959639803256809

10114554529596398032568097082513938233330471689214730754526627320339118667627547755970538707141557497682195143655639637655970993205072109619255292837953567

2025-04-16T18:22:38

DS_dtjyh96dypuu_0

1

VASP

DFT

-68.113198

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true

null

0.149045

0.077573

null

CO_1152579802679019462028936

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[ [ -4.97023, -0.84486, 8.11151 ], [ -4.34017, 3.21371, 4.46469 ], [ -4.96828, 1.73885, 8.243 ], [ -2.10357, -0.63596, 4.20294 ], [ -2.72976, 0.44865, 8.11151 ], [ -2.10164, 1.92354, 4.3332 ], [ -2.9138, -1.81963, ...

[ true, true, true ]

Al7NiTi4

A7B4C

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

[ 0.5833333333333334, 0.08333333333333333, 0.3333333333333333 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1038" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1010513710840991329802595

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2025-04-16T21:09:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-50.164289

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[ [ 0.004782556367708047, 0.00280686906900096, 0.001588214412172254 ], [ 0.00280686906900096, 0.0047845536506283285, 0.0015880895819897361 ], [ 0.001588214412172254, 0.0015880895819897361, 0.00805491718731738 ] ]

true

null

0.249922

0.161389

null

CO_6161544248558507564372999

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[ [ -1.66327, 2.26738, 5.32751 ], [ 2.26738, -1.66327, 5.32751 ], [ 2.07433, 2.07433, -5.57674 ] ]

[ [ 2.07433, 2.07433, -5.57673 ], [ 0.30206, 0.30206, 5.32751 ], [ 2.39971, 0.43252, 3.87518 ], [ 0.43252, 2.39971, 3.87518 ], [ 0.27873, 2.24592, 1.20311 ], [ 2.24592, 0.27873, 1.20311 ], [ 0.44981, 0.44981, 7...

[ true, true, true ]

AlNi5Ti2

A5B2C

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

[ 0.125, 0.625, 0.25 ]

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

8

3

[ 1, 1, 1 ]

[ "train_2nd_stage_521" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1012216045242983160662264

10122160452429831606622646550831301687809192981710495619610329826774477445894903400768275474190611583113678808853491427899717256255760799482804109579271055

2025-04-16T16:49:30

DS_dtjyh96dypuu_0

1

VASP

DFT

-78.502659

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[ [ -0.0022092445701976378, -0.00004337848842488864, -0.000005742188395812598 ], [ -0.00004337848842488864, -0.0022232879657308755, 0.000004431471479377113 ], [ -0.000005742188395812598, 0.000004431471479377113, -0.002180658458401093 ] ]

true

null

0.001163

0.000452

null

CO_5818193272412842609320660

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[ [ 3.329596, -2.895359, 2.547877 ], [ 3.329591, -2.89534, -2.547845 ], [ 6.316592, 2.78025, 0.000018 ] ]

[ [ 6.70449, 2.43107, -0.03387 ], [ 4.56019, -1.18986, 1.27936 ], [ 6.43909, -0.08097, 0.00539 ], [ 8.31794, 1.02799, -1.2685 ], [ 6.17362, -2.59293, 0.04472 ], [ 2.84402, 0.30243, -0.03387 ], [ 8.10389, -1.52865, ...

[ true, true, true ]

Ni9Ti3

Ni3Ti

A3B

[ "Ni", "Ti" ]

[ 0.75, 0.25 ]

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

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_158" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1012269950058303265646822

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2025-04-16T17:42:42

DS_dtjyh96dypuu_0

1

VASP

DFT

-49.371081

[ [ 0.000868, -0.036213, 0 ], [ 0.001282, -0.069519, 0 ], [ -0.00285, -0.043801, 0 ], [ -0.000736, 0.035218, 0 ], [ 0.003131, 0.043914, 0.000001 ], [ -0.001014, 0.070551, 0.000001 ], [ -0.001261, 0.05947, -0.00...

[ [ 0.004043124781564657, 0.00005973124233470278, 0 ], [ 0.00005973124233470278, 0.0029899949467543747, 0 ], [ 0, 0, 0.0003733670759103365 ] ]

true

null

0.070558

0.048116

null

CO_1254762587276129819977364

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[ [ 2.772744, 0.017211, 0 ], [ 1.314311, 11.884312, 0 ], [ 0, 0, 4.103322 ] ]

[ [ 2.76561, 1.12872, 0 ], [ 2.74036, 5.35824, 0 ], [ 2.71522, 9.53458, 0 ], [ 2.703, 11.57327, 2.05166 ], [ 2.75339, 3.16709, 2.05166 ], [ 2.72821, 7.34344, 2.05166 ], [ 1.36705, 3.19444, 0 ], [ 1.3406...

[ 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_27" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1012789117882894062977355

10127891178828940629773555653628434378220279687367029698286698440961549971428145695596199602304412983468777211688281720451756569068967197245700375128344457

2025-04-16T18:41:35

DS_dtjyh96dypuu_0

1

VASP

DFT

-83.281611

[ [ 0.000001, -0.357864, 0.00016 ], [ 0.000001, 0.355431, -0.000142 ], [ 0.000001, 0.394144, -0.000024 ], [ 0, -0.394162, 0.00017 ], [ 0, 0.001294, -0.000991 ], [ 0, 0.001372, 0.001069 ], [ -0.000004, -0.030174, ...

[ [ 0.01101195696588709, -6.241509125883259e-8, 0 ], [ -6.241509125883259e-8, -0.02685066018409348, 0.0000030583394716827964 ], [ 0, 0.0000030583394716827964, -0.01689457931703206 ] ]

true

null

0.394162

0.188792

null

CO_1263676777819543166035840

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[ [ 2.92782, 0, 0 ], [ 0, 7.55184, 0 ], [ 0, 0, 8.45381 ] ]

[ [ 0, 4.23226, 2.11345 ], [ 0, 3.31958, 6.34036 ], [ 0, 1.43647, 2.11345 ], [ 0, 6.11537, 6.34036 ], [ 0, 0, 0 ], [ 0, 0, 4.22691 ], [ 1.46391, 6.65522, 2.11345 ], [ 1.46391, 0.89662, 6.34036 ...

[ true, true, true ]

Al2Ni2Ti8

AlNiTi4

A4BC

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

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

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

12

3

[ 1, 1, 1 ]

[ "train_2nd_stage_167" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1012805238247138494870124

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2025-04-16T18:11:11

DS_dtjyh96dypuu_0

1

VASP

DFT

-33.501834

[ [ 0, -0.000002, -0.534937 ], [ -0.000001, 0.00001, 0.534578 ], [ 0.000001, -0.000005, -0.000574 ], [ 0.000005, -0.000013, 0.534428 ], [ -0.000006, 0.000009, -0.533495 ] ]

[ [ 0.014266154993940105, 6.241509125883259e-8, 6.241509125883259e-8 ], [ 6.241509125883259e-8, 0.01426627982412262, 1.2483018251766518e-7 ], [ 6.241509125883259e-8, 1.2483018251766518e-7, 0.043409945630883094 ] ]

true

null

0.534937

0.427602

null

CO_5581066784934563990036242

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[ [ 1.65941, 0.958061, 7.70425 ], [ -1.65941, 0.958061, 7.70425 ], [ 0, -1.91612, 7.70425 ] ]

[ [ 0, 0, 9.22199 ], [ 0, 0, 13.8908 ], [ 0, 0, 0 ], [ 0, 0, 4.80745 ], [ 0, 0, 18.3053 ] ]

[ true, true, true ]

Ni2Ti3

A3B2

[ "Ni", "Ti" ]

[ 0.4, 0.6 ]

[ 28, 28, 22, 22, 22 ]

5

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2255" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1012891596181034558017025

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2025-04-16T20:12:06

DS_dtjyh96dypuu_0

1

VASP

DFT

-48.994164

[ [ -0.00012, -0.000767, 0.000754 ], [ 0.000069, 0.012118, -0.002657 ], [ 0.000038, -0.001714, -0.004065 ], [ 0.000024, -0.000778, -0.01087 ], [ 0.000025, 0.004216, 0.00005 ], [ -0.000058, -0.003815, -0.001354 ], [ -0....

[ [ 0.0004965120509640131, 6.241509125883258e-7, -0.00000193486782902381 ], [ 6.241509125883258e-7, 0.00024847447830141247, 0.000013668904985684336 ], [ -0.00000193486782902381, 0.000013668904985684336, 0.00037985824540125504 ] ]

true

null

0.012406

0.007159

null

CO_1074070432754779901647374

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[ [ 3.532121, 0.001176, -0.002743 ], [ 1.761788, -0.005762, -5.299902 ], [ -0.000417, 5.30159, 1.762202 ] ]

[ [ 0.02125, 0.00129, -0.00478 ], [ 1.78672, 1.78464, -0.00507 ], [ 3.55212, 3.53285, -0.01599 ], [ 1.78576, 0.00277, -1.7777 ], [ 3.55129, 1.77329, -1.78802 ], [ 1.78478, 3.52618, -1.76195 ], [ 3.55053, -0.00491, ...

[ true, true, true ]

AlNi8

A8B

[ "Al", "Ni" ]

[ 0.1111111111111111, 0.8888888888888888 ]

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

9

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_317" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1013072105050321678719805

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2025-04-16T16:32:54

DS_dtjyh96dypuu_0

1

VASP

DFT

-12.988051

[ [ 0, 0, -0.000374 ], [ 0, 0.000049, -3.179069 ], [ 0, -0.000049, 3.179442 ] ]

[ [ 0.04391837896427755, 0, 0 ], [ 0, 0.04391944002082895, -7.48981095105991e-7 ], [ 0, -7.48981095105991e-7, 0.017877367343993637 ] ]

true

null

3.179442

2.119628

null

CO_7987720318065343587939363

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[ [ 1.59079, -2.75532, 0 ], [ 1.59079, 2.75532, 0 ], [ 0, 0, 4.35876 ] ]

[ [ 0, 0, 0 ], [ 1.59079, -0.91844, 3.26427 ], [ 1.59079, 0.91844, 1.09448 ] ]

[ true, true, true ]

AlNi2

A2B

[ "Al", "Ni" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 13, 28, 28 ]

3

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2156" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4454849146297188009967918

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2025-04-16T17:38:30

DS_dtjyh96dypuu_0

1

VASP

DFT

-49.602664

[ [ 0.017424, 0.015393, 0.012092 ], [ 0.070139, 0.066522, -0.070897 ], [ -0.070157, -0.066275, 0.07095 ], [ -0.017815, -0.015516, -0.011342 ], [ -0.003573, 0.001961, -0.119799 ], [ 0.003279, -0.001958, 0.119684 ], [ 0....

[ [ -0.015089035557096554, -0.0031956526724522282, -0.0009160662944058858 ], [ -0.0031956526724522282, -0.014752618215211446, -0.00012195908831975884 ], [ -0.0009160662944058858, -0.00012195908831975884, -0.01695387365372795 ] ]

true

null

0.26687

0.106635

null

CO_3807809426390067695715173

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10328887217743919344237822355011756062657032901985483290650909317820920547278211407704717065859569154073381900959447373136823782907292343076033427921354240

[ [ 2.67983, -2.99494, -0.08628 ], [ -3.83337, -3.35674, -2.54476 ], [ 3.25401, 0.369305, -5.38893 ] ]

[ [ 2.32233, -0.48467, -4.68414 ], [ 1.0202, -4.36027, -4.23995 ], [ 1.08131, -1.69746, -1.13275 ], [ 0.35336, -2.20882, -5.99122 ], [ 3.03858, -2.59285, -2.90007 ], [ -0.93707, -3.46488, -2.47263 ], [ 2.67776, -2....

[ 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_514" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4443028861816130860680822

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2025-04-16T20:40:07

DS_dtjyh96dypuu_0

1

VASP

DFT

-10.866451

[ [ 0, 0, 0.000004 ], [ 0, 0.000129, -0.000002 ], [ 0, -0.000129, -0.000002 ] ]

[ [ 0.002436185842014753, 0, 0 ], [ 0, 0.002434999955280835, 0 ], [ 0, 0, -0.006898864867021283 ] ]

true

null

0.000129

0.000087

null

CO_7670696496255706488855594

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7781240979458895493769672004493694776553958958746626334485134150108803499700268264381133402150946272833957013650544211288058767244881133927353604139092932

[ [ 2.34502, -4.06168, 0 ], [ 2.34502, 4.06168, 0 ], [ 0, 0, 2.70071 ] ]

[ [ 0, 0, 0 ], [ 2.34502, 1.35388, 1.35036 ], [ 2.34502, -1.35388, 1.35036 ] ]

[ true, true, true ]

Al3

Al

A

[ "Al" ]

[ 1 ]

[ 13, 13, 13 ]

3

1

3

[ 1, 1, 1 ]

[ "train_2nd_stage_518" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4445610271451256504467531

4445610271451256504467531156609887387030486606225866261481334778779696050586193093935379730049613461486070732301178987801632139491702623921922193576644038

2025-04-16T17:48:31

DS_dtjyh96dypuu_0

1

VASP

DFT

-106.714674

[ [ 0.193847, -0.335826, 0.000236 ], [ -0.192791, 0.33325, -0.000197 ], [ -0.383775, 0.000844, 0.00022 ], [ -0.19215, -0.333269, -0.000201 ], [ 0.000659, -0.00002, -0.000296 ], [ 0.000732, -0.000047, 0.00027 ], [ -0.00...

[ [ -0.016699719402121987, -0.000047934790086783425, -0.000001061056551400154 ], [ -0.000047934790086783425, -0.01669197993080589, 8.113961863648235e-7 ], [ -0.000001061056551400154, 8.113961863648235e-7, -0.001268337069470737 ] ]

true

null

0.387757

0.199941

null

CO_2499739648329336846402076

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[ [ 7.0743, 0.001129, 0 ], [ -3.53831, 6.12583, 0 ], [ 0, 0, 4.77034 ] ]

[ [ -1.41645, 2.45233, 1.19258 ], [ -2.1218, 3.67352, 3.57775 ], [ -0.70623, 6.12628, 1.19258 ], [ 1.41559, 2.45279, 3.57775 ], [ -0.00072, 4.08425, 0 ], [ -0.00072, 4.08425, 2.38517 ], [ 3.53678, 2.04271, 0 ...

[ true, true, true ]

Ni10Ti6

Ni5Ti3

A5B3

[ "Ni", "Ti" ]

[ 0.625, 0.375 ]

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

16

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_154" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4447650126673584085099192

4447650126673584085099192094807424567643920096143162476037893085042869651715407933888345427212332480547326104248104989713077271900723140902489964237552298

2025-04-16T17:12:24

DS_dtjyh96dypuu_0

1

VASP

DFT

20.467483

[ [ -24.401087, -7.948774, 8.094922 ], [ 25.665907, 6.931006, 1.279428 ], [ -15.635562, -1.39751, -0.371219 ], [ 6.953874, 2.617246, -0.099874 ], [ -18.137666, -9.869439, -4.535409 ], [ 16.10506, 7.567715, 2.91764 ], [ ...

[ [ 2.4062550594921275, 0.37884400016829906, -0.08771898065134967 ], [ 0.37884400016829906, 0.9124129518692325, -0.005235315439699618 ], [ -0.08771898065134967, -0.005235315439699618, 0.6401527688550828 ] ]

true

null

55.492078

27.144824

null

CO_6611302370091880351772454

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9278804922314777849500753304096689618088103948903889449673083886713153124235740366426246212288461482116626674778055079855352236085733172701867567444060909

[ [ 1.60597, 0.488355, 4.27488 ], [ -1.24794, 6.52164, -0.051801 ], [ -1.54314, -0.628937, 4.32744 ] ]

[ [ 0.38166, 6.79729, 4.21625 ], [ -1.31848, 5.78195, 4.08284 ], [ -0.39726, 2.01673, 3.99187 ], [ -2.10559, 3.17949, 4.37438 ], [ -1.208, 5.50649, 6.49792 ], [ 1.13051, 1.98397, 4.22412 ], [ -0.545, 4.07437, 4...

[ true, true, true ]

Al5Ni4Ti3

A5B4C3

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

[ 0.4166666666666667, 0.3333333333333333, 0.25 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1343", "train_1st_stage_1596", "train_1st_stage_1996", "train_1st_stage_1796", "train_1st_stage_1396" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4447163547032676267384525

4447163547032676267384525137781229657109290698862813742687146486608593345412216301733709145528827058664475994659452948928464487305326032448081353721874682

2025-04-16T21:13:40

DS_dtjyh96dypuu_0

1

VASP

DFT

-83.018384

[ [ 0.176159, -0.162582, 0.194961 ], [ 0.531842, -0.000402, -0.018214 ], [ -0.531903, 0.000509, 0.017773 ], [ -0.17671, 0.161898, -0.194727 ], [ -0.373875, -0.322831, 0.410836 ], [ 0.37393, 0.322959, -0.410289 ], [ -0....

[ [ -0.01112424171506173, -0.0048709985520218125, 0.0064688248882479255 ], [ -0.0048709985520218125, -0.004444703478723985, 0.008938340388994897 ], [ 0.0064688248882479255, 0.008938340388994897, -0.00850293271237328 ] ]

true

null

0.642486

0.394974

null

CO_8151360557051596579230394

8151360557051596579230394797309818082666722436974940590412310910480803750033562549697206365568753983421349490173763575329257960014532193642699931777292587

10931846854805406602505142059814268618691045003738108913432803018701313460941025115887906064239339887371232472963554523953557531979489675624312576206619233

[ [ 0.080643, 3.07697, 2.49618 ], [ 3.78355, -4.91967, 2.79631 ], [ 3.76606, 5.23327, -3.42678 ] ]

[ [ 3.99859, -1.14683, 4.43035 ], [ 1.49751, 2.03547, 0.58837 ], [ 3.62043, 3.60212, -1.41138 ], [ 4.98354, 4.94174, 0.03911 ], [ 5.62592, 3.43713, 1.87307 ], [ 3.35621, 0.35778, 2.59639 ], [ 2.5993, 4.35728, 0...

[ true, true, true ]

Ni6Ti6

NiTi

AB

[ "Ni", "Ti" ]

[ 0.5, 0.5 ]

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

12

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_670" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4465920185356472880225421

4465920185356472880225421745762073012247465042145750759210760448052909785523629150838446032528516649899389677318580235450154048759924770118293918105739932

2025-04-16T17:30:38

DS_dtjyh96dypuu_0

1

VASP

DFT

-63.208267

[ [ 5.940609, -1.074809, 0.000052 ], [ -2.03986, 5.681251, 0.000052 ], [ -3.901079, -4.607469, 0.000051 ], [ -5.940701, 1.074562, -0.000052 ], [ 2.039815, -5.68162, -0.000051 ], [ 3.901272, 4.606651, -0.00005 ], [ 1.65...

[ [ 0.1399598502991712, 0.0000354517718350169, 0 ], [ 0.0000354517718350169, 0.14002775791846084, 1.2483018251766518e-7 ], [ 0, 1.2483018251766518e-7, 0.2188168866332268 ] ]

true

null

6.037151

3.917108

null

CO_6363199393170849199473519

636319939317084919947351982670477803460156607464884166289881422348865892597185205513313527333838812032376025182581770864616327883904131385181579342468387

9875124266464515289865649724738575191894255811358990331624951433698279826408259055956231942726705903183711160054753626156773009454781131731767368575381283

[ [ 3.83411, -6.64088, 0 ], [ 3.83411, 6.64088, 0 ], [ 0, 0, 3.89877 ] ]

[ [ 1.31357, -0.22977, 0.97469 ], [ 3.37632, -5.38841, 0.97469 ], [ 6.81245, -1.02269, 0.97469 ], [ 6.35466, 0.22977, 2.92408 ], [ 4.2919, 5.38841, 2.92408 ], [ 0.85577, 1.02269, 2.92408 ], [ 1.68931, 1.9989, 0...

[ true, true, true ]

Al6Ni6Ti2

Al3Ni3Ti

A3B3C

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

[ 0.42857142857142855, 0.42857142857142855, 0.14285714285714285 ]

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

14

3

[ 1, 1, 1 ]

[ "train_1st_stage_2387" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4461288612526755135272372

4461288612526755135272372732607997448318028596203890633794287524040405770714896014546802223591839995027681086032589596816978950870734985442176924340302957

2025-04-16T18:43:26

DS_dtjyh96dypuu_0

1

VASP

DFT

-26.446249

[ [ -0.07043, -0.093518, 0.112727 ], [ 0.242071, 0.196277, -0.227831 ], [ -0.617516, -0.554606, 0.593718 ], [ 0.445875, 0.451848, -0.478615 ] ]

[ [ 0.029996505613721164, -0.006565006543877787, 0.004449259780385881 ], [ -0.006565006543877787, 0.02993827233357667, 0.0055433963301532154 ], [ 0.004449259780385881, 0.0055433963301532154, 0.02932111191120933 ] ]

true

null

1.020497

0.591019

null

CO_1031076120681695072430701

10310761206816950724307018180825291164641831548442430498680289766108298441138681844185793135226313494215703384952871213786671734108199992498792478315442757

[ [ 0.039079, 1.88691, 1.82894 ], [ 1.88015, -1.86592, -0.012643 ], [ 5.42922, 5.4293, -3.62058 ] ]

[ [ 0.0834, 1.92267, 1.79751 ], [ 1.8071, 1.80109, 0.02545 ], [ 3.67866, 1.74113, -1.76511 ], [ 5.59094, 3.65301, -1.85001 ] ]

[ 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_2341" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4457703283115339223151965

445770328311533922315196576913878936765585577034293444352119906745749385294139498673292245596638789191772386621247706555087428238440738530601825335272272

2025-04-16T21:37:17

DS_dtjyh96dypuu_0

1

VASP

DFT

-25.923398

[ [ 0.0003, 0.000003, 0.000354 ], [ 0.000032, 0.000018, 0.000019 ], [ -0.000301, -0.000036, -0.000327 ], [ -0.000031, 0.000015, -0.000047 ] ]

[ [ -0.00040413771590094096, 0.000059543997060926276, -0.000008363622228683565 ], [ 0.000059543997060926276, -0.008044930772715966, -0.00005941916687840862 ], [ -0.000008363622228683565, -0.00005941916687840862, -0.00040407530080968217 ] ]

true

null

0.000464

0.000252

null

CO_1854848856609822827451532

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[ [ 3.64337, 0.036545, 0.000179 ], [ -0.000179, 0.036545, -3.64337 ], [ 1.78629, 3.55777, -1.78629 ] ]

[ [ 1.7863, 3.55777, -1.78629 ], [ 1.80385, 1.81543, -3.62563 ], [ 1.82159, 0.03655, -1.8216 ], [ 3.62563, 1.81543, -1.80385 ] ]

[ true, true, true ]

Ni3Ti

A3B

[ "Ni", "Ti" ]

[ 0.75, 0.25 ]

[ 28, 28, 28, 22 ]

4

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_491" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4463044846840431540972757

4463044846840431540972757910422186550091309497867817639769996493237878415926454427880486324491892804588637644209145321579169303218126673070618062110843262

2025-04-16T20:10:30

DS_dtjyh96dypuu_0

1

VASP

DFT

-55.024156

[ [ 0.206141, 0.206728, 0.206048 ], [ -0.206665, -0.206834, 0.206675 ], [ -0.206299, 0.206211, -0.20701 ], [ 0.206735, -0.206117, -0.206249 ], [ -0.014918, -0.013227, -0.014068 ], [ 0.013694, 0.013248, -0.012276 ], [ 0...

[ [ -0.020718876788643252, -0.000008176376954907068, 0.0000039321507493064525 ], [ -0.000008176376954907068, -0.020716317769901637, 0.000008301207137424733 ], [ 0.0000039321507493064525, 0.000008301207137424733, -0.020717566071726815 ] ]

true

null

0.358058

0.190358

null

CO_1292238843353909883910342

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[ [ 4.76452, 0, 0 ], [ 0, 4.76452, 0 ], [ 0, 0, 4.76452 ] ]

[ [ 1.87529, 1.87529, 1.87529 ], [ 0.50697, 2.88923, 4.25754 ], [ 2.88923, 4.25754, 0.50697 ], [ 4.25754, 0.50697, 2.88923 ], [ 0.39349, 0.39349, 0.39349 ], [ 1.98876, 4.37102, 2.77575 ], [ 4.37102, 2.77575, 1....

[ true, true, true ]

Ni4Ti4

NiTi

AB

[ "Ni", "Ti" ]

[ 0.5, 0.5 ]

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

8

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_80" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4464704530052967848164538

4464704530052967848164538294539868915007681406244472426585995483051171780382512544341590352399582075793250367478324763979661066856842367774475678242411959

2025-04-16T18:45:21

DS_dtjyh96dypuu_0

1

VASP

DFT

-74.419756

[ [ -0.000019, -0.060756, 0.217438 ], [ 0.000019, 0.058257, -0.217039 ], [ -0.000016, 0.007566, 0.026291 ], [ 0.000016, -0.008066, -0.026326 ], [ -0.000007, -0.166413, 0.042471 ], [ 0.000007, 0.166796, -0.043949 ], [ -...

[ [ -0.012815565857993576, 1.2483018251766518e-7, 0 ], [ 1.2483018251766518e-7, 0.005042140732253531, -0.0016633621820478883 ], [ 0, -0.0016633621820478883, 0.02361181626849014 ] ]

true

null

0.231379

0.142247

null

CO_1023442075188153629783257

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10619965286946007425537223244096036289883641850911234781887270172826063054254633083129145963818273644532978488276134333726143685993186142447770470799121914

[ [ 3.92211, 0, 0 ], [ 0, 6.20216, 0.039042 ], [ 0, 2.85765, 8.31129 ] ]

[ [ 0.98053, 3.1105, 7.29415 ], [ 2.94158, 5.9493, 1.05619 ], [ 0.98053, 2.31026, 4.64993 ], [ 2.94158, 6.74954, 3.70041 ], [ 0.98053, 4.58906, 2.98044 ], [ 2.94158, 4.47074, 5.3699 ], [ 0.98053, 5.73951, 7.321...

[ true, true, true ]

Al8Ni4Ti2

Al4Ni2Ti

A4B2C

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

[ 0.5714285714285714, 0.2857142857142857, 0.14285714285714285 ]

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

14

3

[ 1, 1, 1 ]

[ "train_2nd_stage_573" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4464172939503941585816358

4464172939503941585816358539727498365717977982132934422210429991088963214586509211675610915486835645496949540801851172469727379739021863021868042007172043

2025-04-16T21:51:46

DS_dtjyh96dypuu_0

1

VASP

DFT

-75.741492

[ [ 0.000203, -0.000039, 0.000001 ], [ -0.205346, -0.172017, 0.002575 ], [ 0.129712, -0.098766, 0.005278 ], [ -0.061556, -0.197776, 0.001039 ], [ -0.019923, 0.122818, -0.008801 ], [ 0.000227, 0.000078, 0.000019 ], [ 0....

[ [ -0.003564525861791929, 0.0014198809110471822, 0.0005969379327994748 ], [ 0.0014198809110471822, -0.004946895302992553, 0.0008430406376330516 ], [ 0.0005969379327994748, 0.0008430406376330516, -0.003736417023118753 ] ]

true

null

0.267887

0.152666

null

CO_3266630304958183608198124

3266630304958183608198124920251053937115132824434552752467873214254445836089707578646557251327818591387912806422817425402671172609801329697742653874257175

1092394524733032224193501605797315896941374719170594828473372638402211200606403857790607728872868138338909351794516154555981625614791993284083738568047471

[ [ -0.002572, -0.017837, -4.02248 ], [ 4.01342, 6.05294, -2.01924 ], [ 4.01597, -4.06695, 0.011885 ] ]

[ [ 4.01342, 6.05294, -2.01924 ], [ 1.98066, 1.98608, -4.02382 ], [ 4.01081, 3.98469, -4.02781 ], [ 1.98687, -0.03334, -2.00853 ], [ 3.96383, 1.95013, -2.01129 ], [ 6.0214, 4.01946, -2.0133 ], [ 4.06298, 0.01802, ...

[ 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_979" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1013662891712879979274804

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2025-04-16T21:21:56

DS_dtjyh96dypuu_0

1

VASP

DFT

-42.717908

[ [ 0.000829, -0.000837, -0.000977 ], [ -0.001058, 0.001088, 0.001204 ], [ 0.001202, -0.001226, -0.001361 ], [ 0.074213, -0.074247, -0.084642 ], [ -0.074544, 0.074552, 0.085037 ], [ 0.074256, -0.074224, -0.084697 ], [ ...

[ [ -0.0002803061748434171, 0.0023596649401314246, 0.001968696808486097 ], [ 0.0023596649401314246, -0.00027918270320075815, -0.0019697578650374973 ], [ 0.001968696808486097, -0.0019697578650374973, -0.001435235023496855 ] ]

true

null

0.135576

0.068367

null

CO_1332310206881045983030073

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[ [ 0.983955, 3.41882, -2.13387 ], [ 3.41882, 0.983955, 2.13387 ], [ 3.01954, -3.01954, -3.44546 ] ]

[ [ 0.98396, 3.41882, -2.13387 ], [ 2.49373, 1.90905, -3.8566 ], [ 2.20139, 2.20139, 0 ], [ 1.24014, 0.96125, -1.92063 ], [ 2.76336, -0.56198, -3.6587 ], [ 2.45757, -0.25619, 0.21324 ], [ 3.71116, 0.69162, -1.7...

[ 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_1st_stage_728" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1013776845161613689763882

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2025-04-16T15:14:08

DS_dtjyh96dypuu_0

1

VASP

DFT

-23.373617

[ [ -0.000266, 0.000261, 0.000483 ], [ 0.000263, -0.000266, 0.000483 ], [ -0.000002, -0.000003, -0.000091 ], [ -0.001808, -0.001806, 3.1987 ], [ 0.001813, 0.001814, -3.199575 ] ]

[ [ 0.04829461308789059, 0.00002328082903954455, -0.000023967395043391712 ], [ 0.00002328082903954455, 0.04829473791807311, -0.000023967395043391712 ], [ -0.000023967395043391712, -0.000023967395043391712, 0.043798729234334366 ] ]

true

null

3.199576

1.279918

null

CO_2605644033653826565912709

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4295116223052279120608623847505043777065795638865159219260741737317851988109361402221818417423436294435645802004866398341792246083811589216745250374468523

[ [ -2.01107, 2.01107, 4.84062 ], [ 2.01107, -2.01107, 4.84062 ], [ 2.01107, 2.01107, -4.84062 ] ]

[ [ 2.01107, 0, 2.42031 ], [ 0, 2.01107, 2.42031 ], [ 0, 0, 0 ], [ 0, 0, 3.67887 ], [ 0, 0, 6.00237 ] ]

[ true, true, true ]

Al2NiTi2

A2B2C

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

[ 0.4, 0.2, 0.4 ]

[ 13, 13, 28, 22, 22 ]

5

3

[ 1, 1, 1 ]

[ "train_1st_stage_2150" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4496639995481862288041668

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2025-04-16T18:53:17

DS_dtjyh96dypuu_0

1

VASP

DFT

-24.387874

[ [ -0.000264, -0.295421, -0.144841 ], [ 0.000257, 0.295414, 0.144641 ], [ 0.002472, 0.420663, 0.511885 ], [ -0.002465, -0.420656, -0.511684 ] ]

[ [ -0.010601265665403972, 0.000018100376465061445, 0.000008613282593718895 ], [ 0.000018100376465061445, 0.0003791092643061491, 0.004837356817833301 ], [ 0.000008613282593718895, 0.004837356817833301, 0.004454190572595328 ] ]

true

null

0.662563

0.495727

null

CO_1038045053737713988598234

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[ [ 1.42332, -2.43416, 4.70012 ], [ -1.40159, 2.46254, 4.69397 ], [ -1.41533, -2.46712, -4.68744 ] ]

[ [ -1.41523, -2.46462, -4.64195 ], [ -1.40446, 0.81919, 2.30418 ], [ -1.40467, -2.42371, -0.06431 ], [ 0.0083, -1.65587, 2.42666 ] ]

[ true, true, true ]

Al2Ti2

AlTi

AB

[ "Al", "Ti" ]

[ 0.5, 0.5 ]

[ 13, 13, 22, 22 ]

4

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_281" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4500913441336435125366850

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2025-04-16T21:30:02

DS_dtjyh96dypuu_0

1

VASP

DFT

-50.819586

[ [ 0.000075, -0.404647, 0.000021 ], [ -0.000017, 0.404545, 0.000001 ], [ -0.000019, -0.00002, 0.000029 ], [ -0.000017, -0.00007, 0.000008 ], [ -0.000032, -0.000058, -0.000027 ], [ 0.000066, -0.04688, 0.000018 ], [ -0....

[ [ 0.0009844108193343074, 6.241509125883259e-8, -0.000006491169490918588 ], [ 6.241509125883259e-8, -0.009523793945002745, -6.241509125883259e-8 ], [ -0.000006491169490918588, -6.241509125883259e-8, 0.0009842859891517899 ] ]

true

null

0.404647

0.112924

null

CO_4816282726323575312569745

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[ [ 2.99564, 0, -2.99564 ], [ 0, 6.06891, 0 ], [ 2.99564, 0, 2.99564 ] ]

[ [ 5.99127, 0.13703, 0 ], [ 2.99564, 2.89743, 0 ], [ 1.49782, 1.51723, -1.49782 ], [ 1.49782, 4.55168, -1.49782 ], [ 1.49782, 1.51723, 1.49782 ], [ 5.99127, 2.96944, 0 ], [ 2.99564, 0.06502, 0 ], [ 1.4...

[ true, true, true ]

Al2Ni3Ti3

A3B3C2

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

[ 0.25, 0.375, 0.375 ]

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

8

3

[ 1, 1, 1 ]

[ "train_1st_stage_1000" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1014087042544105394201817

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2025-04-16T18:30:27

DS_dtjyh96dypuu_0

1

VASP

DFT

-28.691218

[ [ 0.083737, 0.083753, 0.001389 ], [ -0.083765, -0.08372, -0.001384 ], [ 0.081863, -0.081852, -0.00002 ], [ -0.081884, 0.081824, -0.000001 ], [ -0.000031, 0.000029, 0.000002 ], [ 0.000081, -0.000033, 0.000015 ] ]

[ [ 0.011066382925464793, -0.00027512572226893404, -0.00006191577052876192 ], [ -0.00027512572226893404, 0.011066944661286122, -0.00006216543089379724 ], [ -0.00006191577052876192, -0.00006216543089379724, 0.00355803469230101 ] ]

true

null

0.118441

0.078089

null

CO_4544117221824627870622231

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[ [ -2.93365, 2.85872, 2.44668 ], [ 2.85872, -2.93365, 2.44668 ], [ 2.93298, 2.93298, -2.35791 ] ]

[ [ 0.97032, 3.8665, 0.07417 ], [ 1.88773, -1.00846, 2.46128 ], [ 0.93308, 1.8875, 2.49107 ], [ 1.92497, 0.97054, 0.04439 ], [ 2.91423, 2.91426, -1.13457 ], [ 2.87679, 2.87676, 1.31211 ] ]

[ true, true, true ]

Al4Ni2

Al2Ni

A2B

[ "Al", "Ni" ]

[ 0.6666666666666666, 0.3333333333333333 ]

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

6

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_968" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1014404373395800920330761

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2025-04-17T18:48:22

DS_dtjyh96dypuu_0

1

VASP

DFT

-79.257218

[ [ -0.013379, 0.000386, 0.303528 ], [ -0.01448, -0.001587, 0.002625 ], [ 0.004105, -0.00056, -0.304731 ], [ 0.015278, -0.001877, 0.295428 ], [ 0.002024, 0.002981, -0.295562 ], [ -0.010579, 0.00013, -0.876858 ], [ 0.02...

[ [ 0.05498625985193255, 0.0009731761029077176, -0.0016579944841996286 ], [ 0.0009731761029077176, 0.05487803208368973, -0.0008840473525901046 ], [ -0.0016579944841996286, -0.0008840473525901046, 0.039610676610866695 ] ]

true

null

1.063732

0.432327

null

CO_6622515084983771302486504

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[ [ 2.70934, 0.000117, 0.026081 ], [ -1.35424, 2.34613, -0.002414 ], [ 0.000049, -0.000017, 26.1279 ] ]

[ [ 0.02557, 0.00015, 0.04382 ], [ -1.30973, 2.34604, 4.35278 ], [ -1.3299, 2.34587, 8.66365 ], [ 1.36449, 0.7822, 2.18363 ], [ 1.39122, 0.78217, 6.55918 ], [ 0.04862, 0.00029, 13.0831 ], [ 0.00731, 0.00022, 17...

[ 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_1st_stage_2266" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1014731656602967619979795

10147316566029676199797953242900390070179049317048383698694984400580636156301049634997074414709065889794753605726723363578992515217941941076680760001007314

2025-04-16T18:07:29

DS_dtjyh96dypuu_0

1

VASP

DFT

-47.545359

[ [ 0.00005, -0.047906, 0.122872 ], [ -0.000073, -0.047908, -0.122847 ], [ 0.000017, 0.147453, -0.000033 ], [ -0.000002, 0.147516, 0.000043 ], [ 0.024737, -0.057505, -0.000037 ], [ -0.024756, -0.05746, 0.00007 ], [ 0.0...

[ [ -0.009991657469078956, 1.2483018251766518e-7, -0.000002808679106647466 ], [ 1.2483018251766518e-7, -0.007126180629385951, 0 ], [ -0.000002808679106647466, 0, 0.001174714432582488 ] ]

true

null

0.245382

0.136306

null

CO_1029798973673031915303975

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[ [ 0, 4.34462, 0 ], [ -2.4992, 0, 4.13312 ], [ 2.4992, 0, 4.13312 ] ]

[ [ 0, 0.00416, 8.22377 ], [ 0, 0.00416, 4.17559 ], [ -1.2496, 2.13811, 4.13312 ], [ 1.2496, 2.13811, 4.13312 ], [ -1.24062, 0.73265, 6.19968 ], [ 1.24062, 0.73265, 6.19968 ], [ 0, 2.88174, 6.19968 ], [ ...

[ 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_1st_stage_655" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1050882064534363860272869

10508820645343638602728691489367480317842865838856560309146964555724802544085034852432904458663089221532974758608870128884475314533739180494064180173357065

2025-04-16T21:21:56

DS_dtjyh96dypuu_0

1

VASP

DFT

-37.08488

[ [ 0.000001, -0.000009, -0.000022 ], [ -0.000001, 0.000008, 0.000032 ], [ 0, -0.000007, 0.000145 ], [ -0.000002, 0.000007, -0.000126 ], [ 0.000002, 0.000003, 0.000209 ], [ 0, -0.000001, -0.000238 ] ]

[ [ 0.0031152620349108517, -6.241509125883259e-8, 1.2483018251766518e-7 ], [ -6.241509125883259e-8, 0.0031138889029031576, -1.2483018251766518e-7 ], [ 1.2483018251766518e-7, -1.2483018251766518e-7, 0.01756504222733444 ] ]

true

null

0.000238

0.000129

null

CO_5056107841027381923396553

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9451470905972910606428466911802522431862386901010273756070807733027108267923277088548794878668614955766187364414857492335777535050877574873286078299770845

[ [ 2.12214, -3.67562, 0 ], [ 2.12214, 3.67562, 0 ], [ 0, 0, 5.51634 ] ]

[ [ 2.12214, 1.2252, 4.13726 ], [ 2.12214, -1.2252, 1.37908 ], [ 2.12214, 1.22522, 1.37908 ], [ 2.12214, -1.22522, 4.13726 ], [ 0, 0, 0 ], [ 0, 0, 2.75817 ] ]

[ 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_2nd_stage_604" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

Datasets:

colabfit
/

AlNiTi_CMS_2019

Cite this dataset
Gubaev, K., Podryabinkin, E. V., Hart, G. L., and Shapeev, A. V. AlNiTi CMS 2019. ColabFit, 2023. https://doi.org/10.60732/7b56ca82

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

Dataset Name

Description

Dataset authors

Publication

Original data link

License

Number of unique molecular configurations

Number of atoms

Elements included

Properties included

Usage

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

Cite this dataset Gubaev, K., Podryabinkin, E. V., Hart, G. L., and Shapeev, A. V. AlNiTi CMS 2019. ColabFit, 2023. https://doi.org/10.60732/7b56ca82

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

Dataset Name

Description

Dataset authors

Publication

Original data link

License

Number of unique molecular configurations

Number of atoms

Elements included

Properties included

Usage

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

Cite this dataset
Gubaev, K., Podryabinkin, E. V., Hart, G. L., and Shapeev, A. V. AlNiTi CMS 2019. ColabFit, 2023. https://doi.org/10.60732/7b56ca82