colabfit/AlNiTi_CMS_2019 · Datasets at Hugging Face

PO_4190048536153818722851344

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2025-04-16T18:57:59

DS_dtjyh96dypuu_0

1

VASP

DFT

-49.969221

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true

null

0.455334

0.2707

null

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[ true, true, true ]

Ni3Ti4

A4B3

[ "Ni", "Ti" ]

[ 0.42857142857142855, 0.5714285714285714 ]

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

7

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_944" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4203969931732983425522190

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2025-04-16T17:27:47

DS_dtjyh96dypuu_0

1

VASP

DFT

-48.844845

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true

null

39.075069

8.673481

null

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[ true, true, true ]

Al4Ni6Ti2

Al2Ni3Ti

A3B2C

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

[ 0.3333333333333333, 0.5, 0.16666666666666666 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1641", "train_1st_stage_1441", "train_1st_stage_1241", "train_1st_stage_1841" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4233282864142140427167096

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2025-04-16T20:25:42

DS_dtjyh96dypuu_0

1

VASP

DFT

-89.236268

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true

null

0.534623

0.415962

null

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[ [ 2.06072, 3.9656, 1.95434 ], [ 2.01736, 1.99845, -3.96736 ], [ 2.04091, 1.98302, -0.02152 ], [ 0.01625, 4.01209, 0.01255 ], [ 4.06183, 1.95197, -2.02557 ], [ 2.03717, 3.98104, -1.9915 ], [ -0.0073, 3.98112, -3.90265 ], [ 2.03374, 5.96514, -3.9013 ], [ 2.01344, 3.94932, -5.94027 ], [ 4.05427, 5.98042, -6.00506 ], [ 4.03397, 3.9646, -8.04403 ], [ 2.00915, 5.96503, -8.01836 ] ]

[ true, true, true ]

Ni2Ti10

NiTi5

A5B

[ "Ni", "Ti" ]

[ 0.16666666666666666, 0.8333333333333334 ]

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

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_632" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4223771967935240535873004

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2025-04-16T16:07:25

DS_dtjyh96dypuu_0

1

VASP

DFT

-19.814486

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true

null

0.021985

0.014657

null

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[ [ 0, 0, 0 ], [ -1.81195, 3.90946, -1.81195 ], [ -1.97703, 1.97703, 0.12048 ] ]

[ true, true, true ]

AlTi2

A2B

[ "Al", "Ti" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 13, 22, 22 ]

3

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2246" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4219095632574875043383172

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2025-04-16T15:44:05

DS_dtjyh96dypuu_0

1

VASP

DFT

-75.350724

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true

null

3.104901

1.289739

null

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[ true, true, true ]

Ni8Ti4

Ni2Ti

A2B

[ "Ni", "Ti" ]

[ 0.6666666666666666, 0.3333333333333333 ]

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

12

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_657" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4219801397304472673436422

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2025-04-16T16:28:43

DS_dtjyh96dypuu_0

1

VASP

DFT

-79.947581

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true

null

0.517489

0.250472

null

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[ true, true, true ]

Ni8Ti4

Ni2Ti

A2B

[ "Ni", "Ti" ]

[ 0.6666666666666666, 0.3333333333333333 ]

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

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_1162" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4215307663758569242102505

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2025-04-16T16:28:27

DS_dtjyh96dypuu_0

1

VASP

DFT

-13.932045

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true

null

71.547578

23.844093

null

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[ true, true, true ]

Al7Ni2Ti3

A7B3C2

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

[ 0.5833333333333334, 0.16666666666666666, 0.25 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1908", "train_1st_stage_1708", "train_1st_stage_1308", "train_1st_stage_1508" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4214961184161267986349820

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2025-04-16T19:01:02

DS_dtjyh96dypuu_0

1

VASP

DFT

-3.560664

[ [ -0.000002, -0.000002, -0.000001 ], [ 0.000002, 0.000002, 0.000001 ] ]

[ [ 0.06797496517307813, 0, 0 ], [ 0, 0.06797496517307813, 0 ], [ 0, 0, 0.06797496517307813 ] ]

true

null

0.000003

null

CO_6618852156486562209933739

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[ [ 0, 0, 0 ], [ 1.27214, 1.27214, 1.27214 ] ]

[ true, true, true ]

Al2

Al

A

[ "Al" ]

[ 1 ]

[ 13, 13 ]

2

1

3

[ 1, 1, 1 ]

[ "train_1st_stage_2022" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4218012754393903949048020

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2025-04-16T20:16:51

DS_dtjyh96dypuu_0

1

VASP

DFT

-15.85831

[ [ -0.000028, -0.000027, 0.00007 ], [ 0.017169, 0.017173, -0.017139 ], [ -0.017141, -0.017145, 0.01707 ] ]

[ [ 0.0021992581555962246, -0.0010400226656459273, 0.0010401474958284449 ], [ -0.0010400226656459273, 0.002199195740504966, 0.001040085080737186 ], [ 0.0010401474958284449, 0.001040085080737186, 0.0021993205706874836 ] ]

true

null

0.029723

0.019818

null

CO_7862471196400017350497962

7862471196400017350497962402116153051054979090498805301357986537896460596516043491613641903231262306156855737575494798244921480178021469062799362734461819

51361452036653370723999337402399692006721275718021893665923326123551813437386905949963331257780346922027889431752088510873669426614465096931538210506773

[ [ -2.81583, 2.81583, 0 ], [ 0, -2.81583, -2.81583 ], [ -1.49396, -1.49396, 1.49396 ] ]

[ [ 0, 0, 0 ], [ -2.89611, -0.08028, 0.08028 ], [ -1.41368, -1.41368, -1.40214 ] ]

[ true, true, true ]

AlNi2

A2B

[ "Al", "Ni" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 13, 28, 28 ]

3

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_267" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4243126178365300107860654

4243126178365300107860654169860355808025023893725599127355905688011088722459166062956138259336340841716527831068117323938409006417094841051772470534576564

2025-04-16T17:23:23

DS_dtjyh96dypuu_0

1

VASP

DFT

-18.192244

[ [ -0.000218, -0.000068, 0.000114 ], [ -0.000281, -0.000133, -0.000183 ], [ 0.000217, 0.000146, -0.000172 ], [ 0.000216, 0.000029, 0.000119 ], [ 0.000001, 0.00002, -0.467035 ], [ 0.000032, -0.000006, -0.467131 ], [ 0.000032, -0.000007, 0.46745 ], [ 0, 0.000019, 0.466839 ] ]

[ [ 0.4054087992344271, -6.241509125883259e-8, -6.241509125883259e-8 ], [ -6.241509125883259e-8, 0.4054098602909784, 0 ], [ -6.241509125883259e-8, 0, -0.026545013482198978 ] ]

true

null

0.46745

0.233704

null

CO_1028410638468293823267687

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11318264889713209301723655471378292889804252919654661892186003577306460545007724438920874132129067848747099826240657433143503998616124055545673639779478503

[ [ 3.27003, 0, 0 ], [ -1.63501, 2.83193, 0 ], [ 0, 0, 11.8093 ] ]

[ [ 0, 0, 2.95233 ], [ 0, 0, 8.85699 ], [ 0, 1.88795, 8.85699 ], [ 1.63501, 0.94398, 2.95233 ], [ 0, 1.88795, 1.48798 ], [ 1.63501, 0.94398, 7.39264 ], [ 1.63501, 0.94398, 10.3213 ], [ 0, 1.88795, 4.41669 ] ]

[ true, true, true ]

Al4Ni4

AlNi

AB

[ "Al", "Ni" ]

[ 0.5, 0.5 ]

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

8

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2149" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4252385750999702132674442

4252385750999702132674442936690900911829519763153396812770763545268318238015577821927564000986782197982012055055356121357829955675641957096982956503249156

2025-04-16T20:17:40

DS_dtjyh96dypuu_0

1

VASP

DFT

-7.769565

[ [ 0, 0, 0 ] ]

[ [ 0.00003320482854969893, 0, -0.000024529130864721205 ], [ 0, 0.00008962807104768358, 0 ], [ -0.000024529130864721205, 0, 0.00007346256241164594 ] ]

true

null

0

null

CO_5166503138512343990277337

516650313851234399027733753849320026215701526677034013423677732074220654625441761326119987993566074791994175712045857847977481183660592939058031486894399

[ [ 2.04986, 0, 2.04986 ], [ 0, 2.04986, -2.04986 ], [ 0, 2.04986, 2.04986 ] ]

[ [ 0, 0, 0 ] ]

[ true, true, true ]

Ti

A

[ "Ti" ]

[ 1 ]

[ 22 ]

1

3

[ 1, 1, 1 ]

[ "train_1st_stage_480" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4252385147446933672000114

4252385147446933672000114283423543014514418664306295738310070306134322694522485747338097699465100349822962555003832496860138130483181510227426269075050581

2025-04-16T16:55:24

DS_dtjyh96dypuu_0

1

VASP

DFT

-53.648342

[ [ 0.000654, 0.000049, 0 ], [ -0.00029, -0.000854, 0 ], [ -0.000272, 0.000979, 0.000001 ], [ 0.000219, 0.511027, -0.000001 ], [ 0.000279, -0.510773, 0.000001 ], [ -0.000554, -0.00039, 0 ], [ 0.396952, 0.000091, 0 ], [ -0.396988, -0.000128, -0.000001 ] ]

[ [ 0.02315050632899611, -0.000001185886733917819, -6.241509125883259e-8 ], [ -0.000001185886733917819, -0.00257699428789468, 0 ], [ -6.241509125883259e-8, 0, -0.012006541445096587 ] ]

true

null

0.511027

0.227374

null

CO_1792251854803048884804960

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722136456442435685251419105731244323732780420875027923718289764999246057199027854254014326932224078939072085783645753921188059095212824290847642004698209

[ [ 4.22399, -2.97864, 0 ], [ 4.22399, 2.97864, 0 ], [ 0, 0, 4.07182 ] ]

[ [ 0, 0, 0 ], [ 2.112, 1.48932, 0 ], [ 2.112, -1.48932, 0 ], [ 4.22399, -1.31093, 2.03591 ], [ 4.22399, 1.31093, 2.03591 ], [ 4.22399, 0, 0 ], [ 1.76837, 0, 2.03591 ], [ 6.67961, 0, 2.03591 ] ]

[ true, true, true ]

Ni5Ti3

A5B3

[ "Ni", "Ti" ]

[ 0.625, 0.375 ]

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

8

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_40" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4251250252878304477842564

4251250252878304477842564516173933878291845041381225952851190144145285891605808176254296062949115871906530309663530269627996425370302269896969702434968721

2025-04-17T18:26:41

DS_dtjyh96dypuu_0

1

VASP

DFT

-13.998313

[ [ 0.000008, 0.000019, 0.000024 ], [ -0.000008, -0.000019, -0.000024 ] ]

[ [ -0.004848404288986115, -0.000004743546935671276, 0.000014355470989531493 ], [ -0.000004743546935671276, -0.005004442017133196, -0.00006803244947212751 ], [ 0.000014355470989531493, -0.00006803244947212751, -0.0049497039820992 ] ]

true

null

0.000032

null

CO_6178128253021703490584494

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[ [ -0.307373, 2.36751, 1.7802 ], [ 3.21315, -2.47398, -1.1369 ], [ 3.48083, 1.69694, -1.65577 ] ]

[ [ 0, 0, 0 ], [ 1.58673, 2.03223, 0.06222 ] ]

[ true, true, true ]

NiTi

AB

[ "Ni", "Ti" ]

[ 0.5, 0.5 ]

[ 28, 22 ]

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_549" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4249106763636643901233682

4249106763636643901233682569877442181484616688868241532369111756479383996118531218856538082250639593176093204945760955899031326911916241643305400538978953

2025-04-17T17:45:49

DS_dtjyh96dypuu_0

1

VASP

DFT

-51.412514

[ [ 0.247444, -0.12519, 0.151282 ], [ -0.247274, 0.125614, -0.151451 ], [ 0.000398, -0.000138, -0.000179 ], [ 0.291833, -0.265727, 0.31215 ], [ -0.020877, -0.07365, 0.059939 ], [ 0.020824, 0.073661, -0.059973 ], [ -0.292347, 0.265431, -0.311767 ] ]

[ [ 0.010449784238918786, -0.002962407476417971, 0.003550482466258691 ], [ -0.002962407476417971, -0.011654707575670548, 0.0002813672313948173 ], [ 0.003550482466258691, 0.0002813672313948173, -0.015008145598825106 ] ]

true

null

0.503205

0.261877

null

CO_1176572190710888047366227

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10848652178128464162688628151245591454215685196084806896248630369078811126281822846358233276542249049455392669572673469841939865337043086994188347192261632

[ [ 0.029413, 2.08163, 2.0157 ], [ 6.80534, 1.79426, -1.90015 ], [ -1.30371, 2.3399, -4.43641 ] ]

[ [ 0.08789, 0.20589, -0.21124 ], [ 3.4326, 1.78532, -1.85415 ], [ 1.77495, 2.03642, -0.02485 ], [ 5.16578, 3.94313, -2.00039 ], [ 0.02299, 2.31919, -2.36303 ], [ 2.22319, 4.09356, -2.12307 ], [ 3.88574, 4.26389, -4.38587 ] ]

[ 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_924" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4255317360482429156033318

4255317360482429156033318038238831982906613406380752021658278330960980290826454879958909352188841141482752136331801427676477828959025419176984345212042586

2025-04-16T20:38:42

DS_dtjyh96dypuu_0

1

VASP

DFT

-24.748629

[ [ -0.009481, -0.009577, 0.002147 ], [ 0.010543, 0.010647, -0.002325 ], [ -0.000477, -0.00045, 0.000097 ], [ -0.000063, 0.000065, -0.000034 ], [ -0.000523, -0.000684, 0.000115 ] ]

[ [ 0.0018527919840184452, 0.00015485184141316363, -0.00003757388493781721 ], [ 0.00015485184141316363, 0.0018535409651135512, -0.00003744905475529955 ], [ -0.00003757388493781721, -0.00003744905475529955, 0.001714168066332578 ] ]

true

null

0.015163

0.006088

null

CO_9633054307801722351165318

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6909421841858712544903266187993713153728140208061300670551834655982646364892893041075425566582542039200652629680795382769266485158980024406439715208857177

[ [ -1.291533, 1.708713, 2.100335 ], [ 1.708763, -1.291513, 2.100375 ], [ 5.212019, 5.212088, 1.109432 ] ]

[ [ 5.10518, 5.14874, 1.16005 ], [ 1.30592, 1.34946, 1.9118 ], [ 3.20564, 3.24919, 1.53591 ], [ 2.38982, 2.43343, 3.83842 ], [ 4.43858, 4.48207, 3.43415 ] ]

[ true, true, true ]

Al3Ni2

A3B2

[ "Al", "Ni" ]

[ 0.6, 0.4 ]

[ 13, 13, 13, 28, 28 ]

5

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_48", "train_1st_stage_238" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4256509791638129475619160

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2025-04-17T18:26:41

DS_dtjyh96dypuu_0

1

VASP

DFT

-176.58423

[ [ 0.000074, 0.114067, -0.000335 ], [ -0.000015, 0.101669, 0.066855 ], [ -0.000011, 0.101216, -0.067374 ], [ 0.000062, -0.115085, -0.000503 ], [ -0.000062, -0.100858, 0.066488 ], [ -0.000058, -0.100653, -0.067192 ], [ -0.151968, -0.063545, 0.141719 ], [ -0.151951, -0.06375, -0.140792 ], [ -0.13847, 0.042874, -0.000513 ], [ 0.139331, -0.041844, -0.000013 ], [ 0.152059, 0.063355, 0.141406 ], [ 0.15193, 0.062775, -0.140377 ], [ -0.000145, -0.771688, 0.000066 ], [ 0.000117, -0.067111, 0.138551 ], [ 0.000102, -0.067343, -0.139711 ], [ 0.152007, -0.063683, 0.14157 ], [ 0.151936, -0.063663, -0.14064 ], [ 0.138462, 0.042599, -0.000454 ], [ -0.13944, -0.041825, 0.000019 ], [ -0.152044, 0.063282, 0.141437 ], [ -0.151915, 0.062826, -0.140434 ], [ -0.000121, 0.770512, -0.000115 ], [ 0.000081, 0.068135, 0.138634 ], [ 0.000039, 0.067737, -0.138294 ] ]

[ [ 0.013778693131208622, -0.0000013107169164354842, 3.744905475529955e-7 ], [ -0.0000013107169164354842, 0.011974085597641996, -0.000006553584582177421 ], [ 3.744905475529955e-7, -0.000006553584582177421, 0.013820573657443299 ] ]

true

null

0.771688

0.216221

null

CO_9272799125833995875158408

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6043090073380350838108579868178425103959865887618706040826655120722914836127634392699317552132984961538472902904124191332102866826092848061566381158125741

[ [ 5.40935, 0, 0 ], [ 0, 5.01539, 0.000592 ], [ 0, -0.001679, 13.6478 ] ]

[ [ 1.35234, 4.8562, 3.41237 ], [ 1.35234, 3.39285, 8.04265 ], [ 1.35234, 3.3924, 12.4295 ], [ 4.05702, 0.15751, 10.2357 ], [ 4.05702, 1.62134, 1.21857 ], [ 4.05702, 1.62083, 5.60542 ], [ 0.01943, 1.09158, 7.7356 ], [ 0.01943, 1.09105, 12.736 ], [ 5.37396, 2.79936, 3.41212 ], [ 0.0354, 2.21435, 10.2359 ], [ 5.38993, 3.9227, 0.91203 ], [ 5.38993, 3.9221, 5.91245 ], [ 1.35234, 4.76471, 10.2362 ], [ 1.35234, 1.34892, 1.55228 ], [ 1.35234, 1.34849, 5.27163 ], [ 2.68525, 1.09158, 7.7356 ], [ 2.68525, 1.09105, 12.736 ], [ 2.74007, 2.79936, 3.41212 ], [ 2.66928, 2.21435, 10.2359 ], [ 2.72411, 3.9227, 0.91203 ], [ 2.7241, 3.9221, 5.91245 ], [ 4.05702, 0.249, 3.41183 ], [ 4.05702, 3.66519, 8.37641 ], [ 4.05702, 3.66483, 12.0958 ] ]

[ true, true, true ]

Ni6Ti18

NiTi3

A3B

[ "Ni", "Ti" ]

[ 0.25, 0.75 ]

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

24

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_318" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4277447401151299614565800

4277447401151299614565800534739038246867295089181768815669184920876811546230232967459374200353947808617587666224122505260488505401153383512493588991267157

2025-04-16T18:29:07

DS_dtjyh96dypuu_0

1

VASP

DFT

-46.708544

[ [ -0.009392, -0.030683, 0.250997 ], [ 0.009842, 0.031058, -0.250653 ], [ 0.040066, 0.047677, -0.03416 ], [ 0.000303, 0.000233, 0.00043 ], [ -0.039987, -0.047569, 0.034099 ], [ 0.182434, 0.167457, -0.140683 ], [ -0.182741, -0.167778, 0.14058 ], [ -0.000525, -0.000394, -0.000611 ] ]

[ [ -0.00011871350357429956, -0.001830821871895336, 0.0005977493289858396 ], [ -0.001830821871895336, -0.001194812091967832, -0.000009986414601413213 ], [ 0.0005977493289858396, -0.000009986414601413213, 0.005905965595275774 ] ]

true

null

0.285143

0.152392

null

CO_7755338427674110951831475

7755338427674110951831475485008911728397167243912852392075677489285914295121849593697298258041799048739452578772679946974793496610434793852079434573102951

9265762984812362282843102253406184308712653635406660655864522431664486815912462899192938449720953345440143629085542426076183737167804425216272018696075755

[ [ 2.58537, -2.84124, -0.143966 ], [ 0.216373, 0.597715, -7.6684 ], [ 1.18405, 3.75602, -1.64709 ] ]

[ [ 0.06033, 0.06488, -0.20259 ], [ 3.81728, 1.14876, -5.42267 ], [ 1.34812, 1.31573, -1.83404 ], [ 1.34678, -1.27119, -1.98908 ], [ 2.52949, -0.1021, -3.79122 ], [ 1.29026, 1.46507, -5.60079 ], [ 2.80372, 0.34628, -7.69287 ], [ 1.45497, -0.97234, -5.82328 ] ]

[ true, true, true ]

Al2Ni5Ti

A5B2C

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

[ 0.25, 0.625, 0.125 ]

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

8

3

[ 1, 1, 1 ]

[ "train_1st_stage_972" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4238755088306279878262833

423875508830627987826283321978252475261073939172104030422741803415180580645210435126144099573028626549059023289068586594610446227641412796403892384534490

2025-04-16T17:11:55

DS_dtjyh96dypuu_0

1

VASP

DFT

-56.566541

[ [ 15.932948, -31.810869, 1.717722 ], [ 1.236265, -6.877682, 1.399596 ], [ -0.538321, -2.297108, -1.126328 ], [ -2.252155, 4.153912, 0.108677 ], [ -3.547581, 6.878564, -0.330969 ], [ -0.268941, -2.676309, 0.397565 ], [ -0.709324, -1.395935, -0.294364 ], [ -0.562345, 0.35162, 0.116022 ], [ 2.521347, 0.803506, -0.147807 ], [ -14.978549, 32.53959, -1.948297 ], [ 0.800711, -0.872065, 0.12894 ], [ 2.365945, 1.202776, -0.020755 ] ]

[ [ 0.02786440609631944, -0.19193021294147697, 0.005399092639162794 ], [ -0.19193021294147697, 0.46052469523090417, -0.014690515199408907 ], [ 0.005399092639162794, -0.014690515199408907, 0.1170739215420213 ] ]

true

null

35.874472

8.765752

null

CO_1144932563925348925887833

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[ [ 2.62799, 1.07181, 4.06021 ], [ -1.05862, 6.85801, 0.029219 ], [ -2.64074, -1.00962, 4.0488 ] ]

[ [ 0.8203, 1.60188, 2.10035 ], [ -1.97841, -0.72031, 3.99691 ], [ -0.51759, 7.07455, 4.09696 ], [ 0.15006, 2.28716, 4.15872 ], [ -2.54501, 1.10742, 4.0064 ], [ -0.14222, 4.9108, 4.03045 ], [ -2.83645, 3.7577, 4.11684 ], [ 0.27512, 3.66466, 6.12344 ], [ 0.6412, 1.38427, 6.02705 ], [ 0.1416, 2.9007, 2.01955 ], [ -2.00059, 4.92671, 2.0841 ], [ -2.15616, 4.73066, 6.05007 ] ]

[ true, true, true ]

AlNi7Ti4

A7B4C

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

[ 0.08333333333333333, 0.5833333333333334, 0.3333333333333333 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1648", "train_1st_stage_1248", "train_1st_stage_1848", "train_1st_stage_1448" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4302466916110351883764606

4302466916110351883764606140834471556211479501332365474272341427529099599429403809216449908610897801110007561612490724600369446872619768486791572730197840

2025-04-16T18:27:12

DS_dtjyh96dypuu_0

1

VASP

DFT

-76.071397

[ [ 0.007229, -0.005027, 0.00039 ], [ -0.007602, 0.004456, -0.000147 ], [ 0.004087, 0.000566, 0.00275 ], [ 0.000436, -0.004892, -0.002151 ], [ -0.006112, 0.004625, 0.003671 ], [ -0.007374, 0.002011, -0.003424 ], [ 0.004317, 0.001591, 0.002063 ], [ 0.001128, -0.004, -0.003317 ], [ 0.00753, -0.00232, 0.003651 ], [ 0.005939, -0.004359, -0.003247 ], [ -0.000276, 0.005292, 0.00205 ], [ -0.004137, -0.000314, -0.00273 ], [ -0.00104, 0.00389, 0.003233 ], [ -0.004124, -0.001521, -0.00279 ] ]

[ [ -0.0000999889761966498, -0.000012483018251766517, 0.00006241509125883258 ], [ -0.000012483018251766517, -0.00013356829529390172, 0.00010123727802182643 ], [ 0.00006241509125883258, 0.00010123727802182643, -0.00012907440872326578 ] ]

true

null

0.008814

0.006638

null

CO_8855647350547698065739990

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[ [ -3.743011, 2.164176, 0.008301 ], [ -3.73938, -6.483118, 4.104039 ], [ -1.228191, 2.179252, 4.102969 ] ]

[ [ -1.236, 2.17911, 4.09088 ], [ -6.22542, 0.74139, 6.14981 ], [ -3.74468, 2.16334, 4.09081 ], [ -2.50409, 0.01284, 4.09172 ], [ -4.9716, 0.01833, 4.10443 ], [ -3.73831, -2.16778, 4.08651 ], [ -6.24546, -2.13941, 4.09952 ], [ -4.98514, -4.30121, 4.10021 ], [ -6.23425, -3.5742, 6.1552 ], [ -1.26162, 0.72284, 2.03327 ], [ -3.72916, 0.72847, 2.04611 ], [ -2.4886, -1.42203, 2.04695 ], [ -4.98737, -1.44073, 6.14148 ], [ -7.47012, -1.43839, 6.15055 ] ]

[ true, true, true ]

Al2Ni12

AlNi6

A6B

[ "Al", "Ni" ]

[ 0.14285714285714285, 0.8571428571428571 ]

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

14

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_188" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4305788223960681236025298

4305788223960681236025298673547278668451098354625754722191846081508829096087163320808150045324347181338570367402246088614427717487809283813411987650651251

2025-04-17T18:06:06

DS_dtjyh96dypuu_0

1

VASP

DFT

-68.155701

[ [ 0.056968, -0.108751, 0.805424 ], [ 0.000049, -0.000013, -0.000205 ], [ -0.05719, 0.10894, -0.805054 ], [ 0.05259, 0.010169, 0.047443 ], [ -0.052956, -0.009943, -0.047242 ], [ -0.095408, -0.165913, 0.287719 ], [ 0.000319, -0.000051, -0.000639 ], [ 0.095105, 0.165694, -0.28722 ], [ -0.654561, -0.119643, -0.169229 ], [ 0.655084, 0.119511, 0.169003 ] ]

[ [ 0.02081312357644409, -0.00336180164538324, -0.010071486370799 ], [ -0.00336180164538324, 0.05356488097869515, -0.006932256940844758 ], [ -0.010071486370799, -0.006932256940844758, -0.018170094121997563 ] ]

true

null

0.814727

0.383738

null

CO_3133664168236491869809123

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[ [ 0.767542, -4.01534, 0.079402 ], [ 4.5046, 0.921427, 3.29965 ], [ -5.57614, -3.021, 4.36094 ] ]

[ [ -0.82593, -5.86799, 7.37726 ], [ 1.05514, -3.52714, 3.77788 ], [ -2.63992, -4.20731, 4.53942 ], [ 2.53172, -1.17952, 3.32219 ], [ -1.18898, -1.85944, 4.15415 ], [ 2.50444, -3.30574, 1.45546 ], [ -1.19715, -3.98787, 2.12805 ], [ -0.39415, -3.74855, 6.10029 ], [ 0.36491, -1.62469, 1.68123 ], [ 0.97783, -1.41426, 5.79511 ] ]

[ true, true, true ]

Al3Ti7

A7B3

[ "Al", "Ti" ]

[ 0.3, 0.7 ]

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

10

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_639" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4299820240131381074226473

4299820240131381074226473962312430423461186383666938349456240024268278845813012641963347362252152773458748225990108260021915403852427297599572682148373384

2025-04-16T18:25:21

DS_dtjyh96dypuu_0

1

VASP

DFT

-47.338647

[ [ -0.100786, -0.108187, -0.050238 ], [ 0.1007, 0.108483, 0.050183 ], [ -0.100771, -0.050283, -0.108114 ], [ 0.100704, 0.050209, 0.108472 ], [ 0.000535, -0.000012, -0.000043 ], [ 0.342997, 0.282262, 0.282155 ], [ 0.000077, 0.000005, -0.000012 ], [ -0.343456, -0.282477, -0.282401 ] ]

[ [ 0.023251306701379124, -0.004511986947101007, -0.004513734569656255 ], [ -0.004511986947101007, 0.013396338282157012, 0.00645253454942937 ], [ -0.004513734569656255, 0.00645253454942937, 0.013395464470879389 ] ]

true

null

0.526788

0.209814

null

CO_4646253375381861736653906

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[ [ -2.1127, 1.30813, 1.30827 ], [ 6.2083, 4.40985, -0.374474 ], [ -6.20922, 0.372372, -4.40873 ] ]

[ [ 0.1154, 0.27297, -0.14005 ], [ 2.00693, 3.78797, -0.58249 ], [ 0.11502, 2.25114, -2.11863 ], [ -4.20191, 2.18216, -3.01263 ], [ 0.00481, 2.68453, 0.29287 ], [ -2.26344, 0.84758, -1.54327 ], [ 0.00435, 5.07564, -2.09873 ], [ -1.82345, 3.58572, -3.58799 ] ]

[ true, true, true ]

Al4NiTi3

A4B3C

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

[ 0.5, 0.125, 0.375 ]

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

8

3

[ 1, 1, 1 ]

[ "train_2nd_stage_868" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4269084178962746610105316

4269084178962746610105316239494095439499870483749593299513608699477254031299763874152184945682111774273871654031790328575754141094625678600123119718918054

2025-04-16T17:52:48

DS_dtjyh96dypuu_0

1

VASP

DFT

-49.942117

[ [ -0.005623, -0.025961, 0.164677 ], [ 0.005641, -0.02595, -0.164645 ], [ 0.00001, 0.22502, 0.000019 ], [ 0.074057, -0.015838, 0.090888 ], [ -0.000006, -0.148964, 0.000015 ], [ -0.074061, -0.015851, -0.090866 ], [ -0.196795, -0.033992, 0.037051 ], [ 0.196788, -0.033977, -0.0371 ], [ -0.000005, -0.05832, -0.000012 ], [ -0.03269, -0.009375, -0.088715 ], [ 0.032685, -0.009384, 0.0887 ], [ -0.000002, 0.152592, -0.000012 ] ]

[ [ 0.01000208078931918, 6.865660038471584e-7, 0.007421091935583934 ], [ 6.865660038471584e-7, -0.0056275942882613806, -2.4966036503533035e-7 ], [ 0.007421091935583934, -2.4966036503533035e-7, 0.009096749890609813 ] ]

true

null

0.22502

0.145942

null

CO_3723694509336982887528994

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[ [ 0, 4.96627, 0 ], [ -5.69766, 0, 4.64262 ], [ 2.85889, 0, 4.65166 ] ]

[ [ -5.68819, 4.956, 4.65216 ], [ -0.00277, 4.956, 4.6391 ], [ -2.84548, 0.0139, 4.64563 ], [ -4.28527, 2.48036, 4.6561 ], [ 1.4328, 2.4953, 4.65015 ], [ -1.40568, 2.48036, 4.63516 ], [ 1.4114, 0.82806, 2.35311 ], [ -1.40469, 0.82806, 2.29554 ], [ -1.41603, 0.83218, 6.97146 ], [ -2.8571, 3.31615, 6.93502 ], [ -2.83385, 3.31615, 2.35624 ], [ 0.00335, 3.2951, 2.32432 ] ]

[ 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_845" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4274173351802093101977042

4274173351802093101977042638467485880190906271109351294279566280208273156076320220883524613548135566585152365001795173107893303554568697216582971126531171

2025-04-17T18:06:06

DS_dtjyh96dypuu_0

1

VASP

DFT

-73.869707

[ [ -0.000146, -0.336204, 0.030124 ], [ 0.000155, 0.334899, -0.03044 ], [ -0.000161, 0.335074, 0.030492 ], [ 0.000138, -0.33608, -0.030283 ], [ -0.000206, 0.319539, 0.000099 ], [ 0.00025, -0.319503, 0.000012 ], [ -0.000235, -0.319414, 0.000014 ], [ 0.000263, 0.32037, 0.000094 ], [ -0.000035, -0.19011, 0.202272 ], [ 0.000033, 0.191054, -0.201864 ], [ -0.000138, 0.191336, 0.201929 ], [ 0.000083, -0.19096, -0.202447 ] ]

[ [ 0.017602241621724708, -9.986414601413214e-7, 0.0000033704149279769593 ], [ -9.986414601413214e-7, -0.012353506937404437, -0.0000012483018251766516 ], [ 0.0000033704149279769593, -0.0000012483018251766516, -0.04209186373367907 ] ]

true

null

0.337551

0.311547

null

CO_3538670134473271622772485

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[ [ 4.96755, 0, 0 ], [ 0, 5.52495, 0 ], [ 0, 0, 6.18959 ] ]

[ [ 3.72566, 2.23066, 2.64713 ], [ 1.24189, 3.29429, 3.54246 ], [ 3.72566, 3.29429, 5.74193 ], [ 1.24189, 2.23066, 0.44766 ], [ 0, 1.46864, 4.6422 ], [ 2.48377, 4.05631, 1.5474 ], [ 0, 4.05631, 1.5474 ], [ 2.48377, 1.46864, 4.6422 ], [ 3.72566, 0.49805, 0.52509 ], [ 1.24189, 5.0269, 5.6645 ], [ 3.72566, 5.0269, 3.61989 ], [ 1.24189, 0.49805, 2.56971 ] ]

[ 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_2nd_stage_291" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4283267644862516211703392

4283267644862516211703392807215271702206846448232178332579675457116719576161389267396238504490507763036590860750804766687564098615407354749009704499893306

2025-04-16T16:55:27

DS_dtjyh96dypuu_0

1

VASP

DFT

-60.994501

[ [ 0.000001, 0, -0.00304 ], [ -0.000001, 0, 0.002932 ], [ 0, 0.000001, 0.537751 ], [ 0, 0.000004, -0.539186 ], [ -0.000003, -0.000002, 0.000724 ], [ 0.000004, 0.000001, 0.000709 ], [ 0.000003, -0.000001, -1.294275 ], [ -0.000006, 0.000003, 1.295059 ], [ 0.000004, -0.00001, -0.00037 ], [ -0.000002, 0.000006, -0.000304 ] ]

[ [ 0.07478145570503635, 6.241509125883259e-8, -1.2483018251766518e-7 ], [ 6.241509125883259e-8, 0.07477895910138599, 0 ], [ -1.2483018251766518e-7, 0, 0.03290985482840969 ] ]

true

null

1.295059

0.367435

null

CO_6823051544046459456810879

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[ [ 4.02552, 0, 0 ], [ 0, 4.02552, 0 ], [ 0, 0, 8.97388 ] ]

[ [ 1.00638, 1.00638, 6.64067 ], [ 3.01914, 3.01914, 2.33321 ], [ 1.00638, 1.00638, 1.17558 ], [ 3.01914, 3.01914, 7.7983 ], [ 3.01914, 1.00638, 4.48694 ], [ 1.00638, 3.01914, 4.48694 ], [ 1.00638, 1.00638, 3.437 ], [ 3.01914, 3.01914, 5.53688 ], [ 3.01914, 1.00638, 0 ], [ 1.00638, 3.01914, 0 ] ]

[ true, true, true ]

Al2Ni4Ti4

AlNi2Ti2

A2B2C

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

[ 0.2, 0.4, 0.4 ]

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

10

3

[ 1, 1, 1 ]

[ "train_1st_stage_2133" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4290836237520619161144855

4290836237520619161144855219249910473805334602021523104294669069912678095368547270991750959291144130705418415057981425066639864559144746725201203768799893

2025-04-16T15:45:08

DS_dtjyh96dypuu_0

1

VASP

DFT

-97.252091

[ [ -0.000158, -0.00021, -0.000042 ], [ 0.000175, 0.000216, 0.00005 ], [ 0.000178, 0.000216, -0.000039 ], [ -0.000156, -0.000209, 0.000052 ], [ -0.00003, 0.000037, -0.000014 ], [ 0.000047, 0.000042, -0.000016 ], [ -0.000035, -0.000034, -0.000019 ], [ 0.000049, -0.000033, -0.000018 ], [ -0.000032, 0.000041, -0.000016 ], [ 0.000049, 0.000036, -0.000015 ], [ -0.000029, -0.000034, -0.000015 ], [ 0.000047, -0.000035, -0.000014 ], [ -0.00015, -0.000173, 0.000157 ], [ 0.000096, 0.00013, -0.000093 ], [ 0.000374, 0.000214, 0.0002 ], [ -0.000424, -0.000204, -0.000157 ] ]

[ [ -0.013571038122590483, -0.0000024966036503533032, 4.993207300706607e-7 ], [ -0.0000024966036503533032, -0.013570601216951672, -3.120754562941629e-7 ], [ 4.993207300706607e-7, -3.120754562941629e-7, 0.06379870900185837 ] ]

true

null

0.000496

0.000187

null

CO_3785338761292429175892563

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[ [ 5.52156, 0, 0 ], [ 0, 5.52156, 0 ], [ 0, 0, 6.89009 ] ]

[ [ 4.14117, 4.14117, 0 ], [ 1.38039, 1.38039, 3.44504 ], [ 1.38039, 1.38039, 0 ], [ 4.14117, 4.14117, 3.44504 ], [ 0, 0, 1.72252 ], [ 2.76078, 0, 1.72252 ], [ 0, 2.76078, 5.16757 ], [ 2.76078, 2.76078, 5.16757 ], [ 0, 0, 5.16757 ], [ 2.76078, 0, 5.16757 ], [ 0, 2.76078, 1.72252 ], [ 2.76078, 2.76078, 1.72252 ], [ 1.38039, 4.14117, 3.44504 ], [ 4.14117, 1.38039, 0 ], [ 4.14117, 1.38039, 3.44504 ], [ 1.38039, 4.14117, 0 ] ]

[ true, true, true ]

Al4Ni8Ti4

AlNi2Ti

A2BC

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

[ 0.25, 0.5, 0.25 ]

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

16

3

[ 1, 1, 1 ]

[ "train_2nd_stage_517" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4315569287804549638145693

431556928780454963814569303053576980963054519646002559659111963950686638744075514214851786137108807141786769327500349360900776514782031061152932078908311

2025-04-17T17:56:16

DS_dtjyh96dypuu_0

1

VASP

DFT

-16.037688

[ [ -0.010516, -0.023413, 0.104756 ], [ 0.010475, 0.023425, -0.104759 ], [ 0.000041, -0.000012, 0.000003 ] ]

[ [ -0.0010078788936476286, 0.00033348383259594247, -0.00023536730913705767 ], [ 0.00033348383259594247, -0.0046508605251519095, -0.00036350549149144094 ], [ -0.00023536730913705767, -0.00036350549149144094, -0.0034291475288515203 ] ]

true

null

0.107856

0.071918

null

CO_1133765538478018916920112

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859194931943396676199156521417155151771706433158768279204630826500833208713410300857710088236094524669868495255618369206205781555811968716400940434802724

[ [ -2.95518, -0.038956, -0.233597 ], [ 0.060724, -2.90217, -0.348546 ], [ -1.88702, -2.14126, 5.15577 ] ]

[ [ -3.1891, -3.38713, 3.04658 ], [ -1.59237, -1.69526, 1.52704 ], [ -1.88702, -2.14126, 5.15577 ] ]

[ true, true, true ]

Al2Ti

A2B

[ "Al", "Ti" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 13, 13, 22 ]

3

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_628" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4315770888091864621178762

4315770888091864621178762158313919113176696730307933428662692171259516790274377378034789289795883276662036869493308554234822875975138207278394251860330493

2025-04-17T18:16:17

DS_dtjyh96dypuu_0

1

VASP

DFT

-65.010773

[ [ -0.003053, 0.001097, -0.002001 ], [ -0.001243, -0.003827, -0.002882 ], [ -0.003926, 0.000514, 0.00497 ], [ -0.008741, 0.001006, -0.005367 ], [ 0.000597, 0.000798, 0.004322 ], [ -0.000036, -0.000529, 0.001413 ], [ 0.000212, 0.002929, -0.000346 ], [ 0.003606, -0.000468, -0.000336 ], [ 0.004978, -0.001467, 0.000416 ], [ 0.000377, -0.000358, -0.004906 ], [ 0.004269, -0.000002, 0.00285 ], [ 0.00296, 0.000307, 0.001867 ] ]

[ [ 0.001374942045340823, 0.00006004331779099694, -0.000007489810951059909 ], [ 0.00006004331779099694, 0.0013147738973673083, 0.000005305282757000769 ], [ -0.000007489810951059909, 0.000005305282757000769, 0.0013243234063299097 ] ]

true

null

0.010306

0.00473

null

CO_1173021867592275570207443

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[ [ 2.4881, -0.002755, 4.101697 ], [ 2.483003, 4.308832, 0.005614 ], [ -2.495282, 4.309471, 4.103527 ] ]

[ [ 0.00742, 0.01239, 0.01045 ], [ 2.48793, 4.31132, 4.10601 ], [ -0.00226, 4.32697, 4.11891 ], [ 3.72814, 2.17216, 4.11181 ], [ 1.24065, 2.18187, 4.1157 ], [ 1.24781, 6.46876, 4.11196 ], [ 1.24911, 0.73874, 2.06488 ], [ 1.23278, 5.04357, 2.06787 ], [ 1.25777, 5.0386, 6.15608 ], [ 2.49699, 2.86604, 2.0636 ], [ 0.00099, 2.88676, 2.06396 ], [ 2.48243, 7.18639, 6.16256 ] ]

[ true, true, true ]

AlNi11

A11B

[ "Al", "Ni" ]

[ 0.08333333333333333, 0.9166666666666666 ]

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

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_201" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4311427572583021496774005

4311427572583021496774005512433724022689401033939205166644154282129768452489237090489005918131309161060929319504682610681738089233591925334888206021046150

2025-04-16T16:09:54

DS_dtjyh96dypuu_0

1

VASP

DFT

-15.844419

[ [ -0.000026, 0.000039, -0.000057 ], [ 0.000014, -0.000035, -0.038507 ], [ 0.000012, -0.000004, 0.038565 ] ]

[ [ 0.00021077576318107762, -6.241509125883259e-8, 1.2483018251766518e-7 ], [ -6.241509125883259e-8, 0.00021133749900240713, 1.8724527377649775e-7 ], [ 1.2483018251766518e-7, 1.8724527377649775e-7, -0.009070535552281104 ] ]

true

null

0.038565

0.025715

null

CO_1120476025942384305171406

11204760259423843051714061804669209176496052942123672753822618268878527395632124725960450249671670576503222819296182870584586188270959948879778973148010836

3001181076916276811809399811700487212731395882087657540601134105619546676985403573309011122307139696335033947629475414698879740862202823025444641652564426

[ [ 3.97521, 0, 0 ], [ -1.98761, 3.44264, 0 ], [ -0.000001, 0.000001, 2.53807 ] ]

[ [ 1.9876, 3.44262, 0 ], [ -0.00001, 2.29508, 0.82184 ], [ 1.9876, 1.14753, 1.71622 ] ]

[ true, true, true ]

AlNi2

A2B

[ "Al", "Ni" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 13, 28, 28 ]

3

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_150" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4330073652059702759193377

4330073652059702759193377167941236577880611435756029412299063493818157028027915897556555365890537618568917312974396625047348411182600315535501682537860150

2025-04-16T20:19:31

DS_dtjyh96dypuu_0

1

VASP

DFT

-29.940281

[ [ 0.000002, -0.000002, 0.002233 ], [ 0.00216, -0.002204, -0.000978 ], [ -0.00216, 0.002181, -0.000782 ], [ -0.000158, -0.000144, 3.652967 ], [ 0.000156, 0.000169, -3.65344 ] ]

[ [ 0.027088961002519705, 0.000043440903516147476, 0.0000358262623825699 ], [ 0.000043440903516147476, 0.027088212021424602, 0.000036387998203899396 ], [ 0.0000358262623825699, 0.000036387998203899396, 0.03897048501982485 ] ]

true

null

3.65344

1.463009

null

CO_1239339325789344699889361

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12423615745439352892712790495158547269903874817830863577488967821607382193965366336922032269663815542307735854032428994569996719600787261496964037008190882

[ [ -2.05597, 2.05597, 5.05499 ], [ 2.05597, -2.05597, 5.05499 ], [ 2.05597, 2.05597, -5.05499 ] ]

[ [ 0, 0, 0 ], [ 0, 2.05597, 2.5275 ], [ 2.05597, 0, 2.5275 ], [ 0, 0, 3.84179 ], [ 0, 0, 6.26819 ] ]

[ true, true, true ]

AlTi4

A4B

[ "Al", "Ti" ]

[ 0.2, 0.8 ]

[ 13, 22, 22, 22, 22 ]

5

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2106" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4337714613342134983147189

4337714613342134983147189009151298032182007038548208904782047123791475753721153089449500482887708437922892710269732693402249146965060011335066776266105328

2025-04-17T17:56:16

DS_dtjyh96dypuu_0

1

VASP

DFT

-7.053469

[ [ -0.256512, 0.25649, 0.000002 ], [ 0.256512, -0.25649, -0.000002 ] ]

[ [ 0.00593667382017512, 0.0013240113308736156, 0.00015123176612015136 ], [ 0.0013240113308736156, 0.005937422801270226, 0.00015073244539008069 ], [ 0.00015123176612015136, 0.00015073244539008069, 0.008254270988798091 ] ]

true

null

0.362747

null

CO_2735816893148252532368607

2735816893148252532368607414929582553989119976413358461741428104019807750163422069865871347911881125780217063614320124390579670059273290976177066420674659

6347668841565045815267877628271441029062922827506952037978870761479078229820040465276804946356352715680374947307441056290644562672434612859495755945084795

[ [ 4.67336, 0.569645, 0.120315 ], [ 0.569655, 4.67333, 0.120314 ], [ 1.51514, 1.51518, 1.93941 ] ]

[ [ 4.49956, 4.12251, 0.66533 ], [ 2.2586, 2.63565, 1.51471 ] ]

[ true, true, true ]

Al2

Al

A

[ "Al" ]

[ 1 ]

[ 13, 13 ]

2

1

3

[ 1, 1, 1 ]

[ "train_2nd_stage_474" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4334180822089105259965303

4334180822089105259965303734617784454479296532448035658157351751271984339065923356552716830100504987187379273324432900615017491081124417297824048188495392

2025-04-16T21:43:16

DS_dtjyh96dypuu_0

1

VASP

DFT

-89.374766

[ [ -0.044531, -0.000086, 0.000057 ], [ 0.0005, -0.000022, 0.000001 ], [ 0.042886, 0.000077, -0.000048 ], [ -0.224427, -0.000155, 0.000782 ], [ 0.233807, 0.000249, -0.000759 ], [ -0.235033, -0.000219, 0.000732 ], [ 0.225682, 0.000151, -0.000766 ], [ -0.125131, -0.000115, 0.000356 ], [ -0.053892, 0.000007, -0.000329 ], [ 0.000006, -0.000011, 0 ], [ 0.055646, 0.000025, 0.00034 ], [ 0.124486, 0.000099, -0.000367 ] ]

[ [ 0.0006697763442985325, -0.000018350036830096778, 0.00010610565514001539 ], [ -0.000018350036830096778, -0.004456999251701976, -4.993207300706607e-7 ], [ 0.00010610565514001539, -4.993207300706607e-7, -0.004457248912067011 ] ]

true

null

0.235034

0.113837

null

CO_5730802729346849983141829

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[ [ 0.00031, 2.10093, 2.10093 ], [ 20.6618, 0.000005, 0.000001 ], [ -0.000445, 2.10093, -2.10093 ] ]

[ [ 0.23682, 2.10093, 2.10093 ], [ 5.16538, 2.10094, 0 ], [ 10.0944, 0.00001, 0 ], [ 1.80126, 2.10092, 0 ], [ 3.60102, 4.20184, 0 ], [ 6.72974, 0.00003, 0 ], [ 8.5295, 2.10095, 0 ], [ 11.6533, 2.10097, 0 ], [ 13.5232, 0.00004, -0.00001 ], [ 15.4963, 2.10094, 0 ], [ 17.4693, 4.20183, 0.00001 ], [ 19.3392, 2.10091, 0 ] ]

[ 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_1036" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4338926408369518646600712

4338926408369518646600712143838863739970295692133969531180324251072526846132018656793422813948155238035991295780483739129784998783314332150541467962454781

2025-04-16T22:03:29

DS_dtjyh96dypuu_0

1

VASP

DFT

-75.967706

[ [ -0.586388, 0.034038, 0.707985 ], [ -0.29983, 0.05195, 1.181006 ], [ 0.281131, 0.006604, -0.105776 ], [ 0.004838, 0.01781, 0.151685 ], [ 0.412729, -0.032755, -0.474714 ], [ 0.069512, -0.025346, -0.362502 ], [ 0.807367, -0.064917, -1.148718 ], [ -1.416332, 0.072653, 1.065417 ], [ 1.170634, -0.093834, -1.548475 ], [ 0.798706, -0.064187, -1.029401 ], [ 0.185731, -0.011263, -0.139884 ], [ -1.428098, 0.109248, 1.703378 ] ]

[ [ 0.3022036358003009, 0.0011508718677216139, 0.025368551427061244 ], [ 0.0011508718677216139, 0.2833444166557146, 0.00008082754318018818 ], [ 0.025368551427061244, 0.00008082754318018818, 0.2837492409376194 ] ]

true

null

2.22551

1.039852

null

CO_1073712643819811621294514

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[ [ 0.099312, 3.57225, -0.105926 ], [ 6.67137, 1.30947, -9.38234 ], [ -2.22859, 0.003327, -2.14134 ] ]

[ [ -2.00584, 3.56723, -2.371 ], [ -0.82914, 1.7053, -3.64666 ], [ 0.36571, 3.42429, -4.88075 ], [ 1.66292, 1.55345, -6.26794 ], [ 3.01972, 3.25878, -7.7038 ], [ 4.34228, 1.38488, -9.11276 ], [ 0.26437, 3.49587, -2.52013 ], [ -0.83153, 1.77321, -1.34455 ], [ 1.39582, 1.63998, -3.70608 ], [ 2.76684, 3.34314, -5.16541 ], [ 4.1125, 1.46875, -6.61925 ], [ 5.60515, 3.1618, -8.22539 ] ]

[ true, true, true ]

Ni7Ti5

A7B5

[ "Ni", "Ti" ]

[ 0.5833333333333334, 0.4166666666666667 ]

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

12

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_705" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4333627620511774071177550

433362762051177407117755046855124662800934423842450212031005119211252203108417087414795857409556633933335281046955231566790766306378447858936544030559431

2025-04-16T20:26:39

DS_dtjyh96dypuu_0

1

VASP

DFT

-26.13055

[ [ 0.000002, 0.000001, -0.000037 ], [ 0.000002, 0.000001, -0.000168 ], [ -0.000002, -0.000001, 0.548921 ], [ -0.000002, -0.000001, -0.548716 ] ]

[ [ -0.0047931045181307886, 0, 0 ], [ 0, -0.004793166933222048, -6.241509125883259e-8 ], [ 0, -6.241509125883259e-8, -0.011108201036608211 ] ]

true

null

0.548921

0.274461

null

CO_1242591269503039152930249

12425912695030391529302491628628308481113544070441623856879603028902792608012429766418480610651808261498170144449868076508421556871460914595423406092774911

8216119332827295243555278534612336789117134832027775722126427164717728308797180753598186583192515248725513456550919478970916592544623237581468069380346546

[ [ 2.13088, 2.13088, 0 ], [ -2.13088, 2.13088, 0 ], [ 0, 0, 6.44817 ] ]

[ [ 0, 2.13088, 1.61204 ], [ 0, 2.13088, 4.83613 ], [ 0, 0, 6.25861 ], [ 0, 0, 3.41364 ] ]

[ true, true, true ]

AlNiTi2

A2BC

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

[ 0.25, 0.25, 0.5 ]

[ 13, 28, 22, 22 ]

4

3

[ 1, 1, 1 ]

[ "train_2nd_stage_87" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4336674398748495227166535

4336674398748495227166535090472270605574088059659865164241252593701242780500430611317803987003160289028783178161449250099416745876817293998663420371006457

2025-04-16T20:35:09

DS_dtjyh96dypuu_0

1

VASP

DFT

-72.563754

[ [ -0.000001, -0.188203, -0.12668 ], [ 0, -0.188203, 0.12688 ], [ 0.000003, 0.187967, 0.127117 ], [ 0.000001, 0.188091, -0.127032 ], [ 0, -0.005547, 0.384358 ], [ 0.000002, -0.005157, -0.384181 ], [ -0.000001, 0.005641, -0.38478 ], [ -0.000001, 0.005486, 0.384406 ], [ -0.000002, 0.301065, -0.514299 ], [ -0.000006, 0.300872, 0.514241 ], [ 0.000003, -0.300956, 0.514587 ], [ 0.000002, -0.301056, -0.514616 ] ]

[ [ -0.029749841173066255, 1.8724527377649775e-7, 0 ], [ 1.8724527377649775e-7, -0.02028471741384681, -0.000014605131354566824 ], [ 0, -0.000014605131354566824, -0.032366531459001556 ] ]

true

null

0.596208

0.402473

null

CO_1078673366354863818974687

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[ [ 4.0115, 0, 0 ], [ 0, 5.17429, 0 ], [ 0, 0.000001, 8.36472 ] ]

[ [ 3.00862, 3.33319, 3.84671 ], [ 1.00287, 0.74604, 0.33565 ], [ 1.00287, 1.84111, 4.51801 ], [ 3.00862, 4.42825, 8.02908 ], [ 3.00862, 2.17241, 0.63378 ], [ 1.00287, 4.75956, 3.54858 ], [ 1.00287, 3.00188, 7.73094 ], [ 3.00862, 0.41474, 4.81614 ], [ 3.00862, 0.64159, 2.45902 ], [ 1.00287, 3.22873, 1.72334 ], [ 1.00287, 4.53271, 5.9057 ], [ 3.00862, 1.94556, 6.64138 ] ]

[ 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_2nd_stage_147" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4320274237340251247476835

432027423734025124747683550933521980234577101733749987303630327571308627160905271904592064147406933770000249672268580982589447435740001064798065791763194

2025-04-16T21:37:17

DS_dtjyh96dypuu_0

1

VASP

DFT

-24.702372

[ [ -0.181757, 0.044819, 0 ], [ 0.181103, -0.044677, 0 ], [ 0.00017, 0.000051, 0 ], [ -0.097424, -0.016813, 0 ], [ 0.097907, 0.016619, 0 ] ]

[ [ -0.0010410837221973275, 0.0008248778460767314, -6.241509125883259e-8 ], [ 0.0008248778460767314, -0.007987820964214135, 6.241509125883259e-8 ], [ -6.241509125883259e-8, 6.241509125883259e-8, -0.008542066974592567 ] ]

true

null

0.187201

0.114417

null

CO_1024555153346625914054652

10245551533466259140546523739376031719373660689301535367445840003878978474159594451123754681492855559290682641157835572076647193830657338732662050295828957

6525510853260659561769676637745923325613141983641805225414116084982043952548754481946892785958409684998287337446446393182374552028491999538938050381759861

[ [ 0.163616, 2.05049, 2.05461 ], [ 7.65581, 1.4917, 0 ], [ 0.163616, 2.05049, -2.05461 ] ]

[ [ 7.48737, 1.49458, 0 ], [ 1.83049, 1.93585, 0 ], [ 4.65893, 1.71521, 0 ], [ 3.3545, 3.88403, 0 ], [ 6.29059, 3.64737, 0 ] ]

[ true, true, true ]

Al3Ni2

A3B2

[ "Al", "Ni" ]

[ 0.6, 0.4 ]

[ 13, 13, 13, 28, 28 ]

5

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_985" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4364970930651741414044039

4364970930651741414044039073631873533456393654247328422962255570520188453227467887503270287041187553166056870687381816351240765929730851049076582031861371

2025-04-16T21:52:07

DS_dtjyh96dypuu_0

1

VASP

DFT

-36.974227

[ [ -0.200326, -0.010379, -0.238435 ], [ -0.000104, -0.000163, 0.00024 ], [ 0.200523, 0.010409, 0.238995 ], [ 0.198524, 0.077891, 0.127602 ], [ 0.000138, -0.000248, 0.000398 ], [ -0.198754, -0.07751, -0.128801 ] ]

[ [ 0.005612489836176743, 0.00399163233127612, -0.003012526794698813 ], [ 0.00399163233127612, 0.005192498687096058, 0.0014614493618255648 ], [ -0.003012526794698813, 0.0014614493618255648, -0.0032504531225774833 ] ]

true

null

0.312148

0.187042

null

CO_8364923165501567064515109

8364923165501567064515109968491361413864994646688147545087366872417919959665912177968107197534771264257456512850436207500030681795483888776851428972864130

12207856073079884556851092316288358247848578788353312888474836249948465840380128311624010957921671136545112531862810948942311884664535752290075121536177473

[ [ -1.60044, 2.01993, 1.25572 ], [ 4.9048, 4.97211, -1.7468 ], [ -1.49208, 1.53111, -4.36463 ] ]

[ [ -2.7353, 3.12629, -3.06119 ], [ 0.05255, 3.59583, -0.26327 ], [ 1.34833, 5.59647, -1.83 ], [ -1.19999, 1.36514, -1.5438 ], [ 0.10673, 3.35142, -3.07345 ], [ 1.41346, 5.3377, -4.60311 ] ]

[ true, true, true ]

Al3Ti3

AlTi

AB

[ "Al", "Ti" ]

[ 0.5, 0.5 ]

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

6

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_811" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4360384642325956820248002

4360384642325956820248002000580710495950698271486181702205198074186529795314823060930386316016563695794333162624247968610324942247662407760469701010055657

2025-04-16T18:28:24

DS_dtjyh96dypuu_0

1

VASP

DFT

-11.009216

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

[ [ 0.011726609760800725, -3.120754562941629e-7, -1.2483018251766518e-7 ], [ -3.120754562941629e-7, 0.011725361458975547, -6.241509125883259e-8 ], [ -1.2483018251766518e-7, -6.241509125883259e-8, 0.011726921836257018 ] ]

true

null

0.000001

null

CO_7887182253461994628745772

7887182253461994628745772843637874379356376931982185970996534367257137801283657480464272779066683578867469136258859435988835130335430871618553175537084012

[ [ 0, 2.5642, 2.5642 ], [ 2.5642, 0, 2.5642 ], [ 2.5642, 2.5642, 0 ] ]

[ [ 0, 0, 0 ], [ 2.5642, 2.5642, 2.5642 ] ]

[ true, true, true ]

AlTi

AB

[ "Al", "Ti" ]

[ 0.5, 0.5 ]

[ 13, 22 ]

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2110" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4358655431339892703661571

4358655431339892703661571600947686896513061861617955438662317808829879165658118741626476061570846948415737629761671190057231402672899971839743903465084563

2025-04-16T22:03:29

DS_dtjyh96dypuu_0

1

VASP

DFT

-115.112551

[ [ -0.309525, 0.309781, -0.000085 ], [ -0.000119, 0.00001, 0.000394 ], [ -0.309945, -0.309759, 0.002457 ], [ 0.310043, 0.309811, -0.002067 ], [ -0.000145, 0.000029, -0.000493 ], [ 0.309617, -0.30987, -0.000095 ], [ 0.397089, -0.343862, -0.000204 ], [ -0.343515, -0.396641, 0.003103 ], [ 0.000097, 0.00009, -0.000146 ], [ -0.343724, 0.397205, 0.000222 ], [ 0.396715, 0.343567, -0.002916 ], [ -0.396991, -0.343927, 0.003351 ], [ 0.344283, -0.397536, 0.000033 ], [ -0.000381, 0.000057, -0.000065 ], [ 0.343567, 0.396941, -0.003281 ], [ -0.397064, 0.344104, -0.000209 ] ]

[ [ 0.050913300656746166, 0.000019411093381496933, 0.00003364173418851076 ], [ 0.000019411093381496933, 0.050910429562548265, 0.00003364173418851076 ], [ 0.00003364173418851076, 0.00003364173418851076, 0.05844137205874775 ] ]

true

null

0.525895

0.372228

null

CO_3812901703878806981481212

3812901703878806981481212626046433944349983546537478940788300022592420506879723619212352318918752148385712355940057135863897346695356591777003572197751913

3297641582732461713835593865985799167640205122711144539029173809444883883676332497980161034788420809664045570545223241358596987756495643194258053499831936

[ [ -4.91357, 4.93372, 2.49658 ], [ 4.93372, -4.91357, 2.49658 ], [ 4.91349, 4.91349, -2.53631 ] ]

[ [ 3.339, 1.58867, -0.01883 ], [ 0.00709, 0.00709, 1.24931 ], [ 3.34909, -1.57455, 2.49054 ], [ 1.58865, 6.5123, -0.03162 ], [ 0.01716, 0.01717, 3.74589 ], [ 1.59874, 3.34908, 2.47775 ], [ 7.70995, 0.83303, -0.03342 ], [ 0.83308, 2.14135, -0.01097 ], [ 4.9307, 0.00706, 1.22947 ], [ 5.75667, 2.7863, -0.03342 ], [ 2.78632, 4.09459, -0.02671 ], [ 2.15142, 0.84316, 2.48561 ], [ -0.81893, 2.15144, 2.49232 ], [ 0.00705, 4.93069, 1.22946 ], [ 4.10466, 2.7964, 2.46987 ], [ -2.7722, 4.10471, 2.49232 ] ]

[ true, true, true ]

Ni6Ti10

Ni3Ti5

A5B3

[ "Ni", "Ti" ]

[ 0.375, 0.625 ]

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

16

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_254" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4358188434319023927908634

4358188434319023927908634539948117581637217203037396948983419383789395004263918737312671444250917690646859962653056161554336760977475807858054969853042746

2025-04-16T17:41:29

DS_dtjyh96dypuu_0

1

VASP

DFT

-57.730028

[ [ 0.179117, -0.179118, -0.179116 ], [ -0.179147, 0.179149, 0.179159 ], [ 0.047406, -0.047411, -0.047403 ], [ -0.024889, 0.024888, 0.024875 ], [ 0.02523, -0.025272, -0.025273 ], [ -0.047507, 0.047485, 0.047502 ], [ -0.000301, 0.000356, 0.000363 ], [ 0.139539, -0.139496, -0.139543 ], [ -0.139447, 0.139418, 0.139437 ] ]

[ [ 0.004716396370973684, 0.00003139479090319279, 0.00003077063999060446 ], [ 0.00003139479090319279, 0.004716770861521237, -0.00003145720599445162 ], [ 0.00003077063999060446, -0.00003145720599445162, 0.0047165212011562015 ] ]

true

null

0.3103

0.150615

null

CO_4913688342696719969392468

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[ [ -2.95553, -2.95553, 0 ], [ 0, 2.95553, -2.95553 ], [ 4.58414, -4.58414, -4.58414 ] ]

[ [ 0.50591, -0.50591, -0.50591 ], [ 1.56501, -1.56501, -4.52054 ], [ 2.59331, -5.54884, -5.54884 ], [ 0.13537, -0.13537, -3.0909 ], [ -1.01998, -1.93554, -4.89107 ], [ 1.10622, -4.06175, -4.06175 ], [ -0.4423, -2.51323, -2.51323 ], [ 3.44014, -0.48461, -6.39567 ], [ 3.21491, -3.21491, -6.17044 ] ]

[ true, true, true ]

Al2Ni4Ti3

A4B3C2

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

[ 0.2222222222222222, 0.4444444444444444, 0.3333333333333333 ]

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

9

3

[ 1, 1, 1 ]

[ "train_1st_stage_505" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4348925658816267892571755

4348925658816267892571755943271363915400144184275552931604619843775244474415445977610101983833468284391928449956242211014819438347404041358354226756494571

2025-04-17T17:45:49

DS_dtjyh96dypuu_0

1

VASP

DFT

-46.927936

[ [ -0.015341, 0.085995, -0.08077 ], [ 0.015348, 0.085986, 0.080765 ], [ -0.000007, 0.038258, 0.000016 ], [ 0.048796, -0.091953, -0.090357 ], [ -0.000026, -0.137925, 0.000006 ], [ -0.048778, -0.091946, 0.090349 ], [ 0.072674, 0.007266, -0.008944 ], [ -0.072666, 0.007269, 0.008938 ], [ -0.000006, -0.005893, 0.000013 ], [ 0.068248, 0.028444, 0.081344 ], [ -0.068244, 0.028434, -0.081361 ], [ 0.000002, 0.046065, 0 ] ]

[ [ 0.001601883317157938, -6.241509125883259e-8, -0.0006869404943947114 ], [ -6.241509125883259e-8, 0.0012934279361567875, 0 ], [ -0.0006869404943947114, 0, -0.013585081518123722 ] ]

true

null

0.137925

0.092397

null

CO_3007953795388333735503863

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[ [ 0, 4.89468, 0 ], [ -5.62139, 0, 4.55793 ], [ 2.851, 0, 4.53914 ] ]

[ [ 0.00668, 4.8313, 0.06452 ], [ 0.02019, 4.8313, 4.48088 ], [ -2.79726, 0.0359, 4.55166 ], [ -4.25835, 2.46307, 4.60718 ], [ 1.43894, 2.45187, 4.54227 ], [ -1.33617, 2.46307, 4.49615 ], [ 1.36888, 0.82262, 2.29018 ], [ -1.34201, 0.82262, 2.25522 ], [ -1.37176, 0.83479, 6.82123 ], [ -2.87093, 3.28075, 6.82349 ], [ -2.72359, 3.28075, 2.27984 ], [ 0.01344, 3.25002, 2.2727 ] ]

[ true, true, true ]

Al11Ni

A11B

[ "Al", "Ni" ]

[ 0.9166666666666666, 0.08333333333333333 ]

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

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_541" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4353532447687227759455112

4353532447687227759455112603666028506761969555302063886933791187393740067384152937143039145225510291103313778965360798239816236797952734588305929867128959

2025-04-16T17:32:26

DS_dtjyh96dypuu_0

1

VASP

DFT

-32.492656

[ [ 0.001163, 0.001205, 0.00088 ], [ 0.246167, -0.247258, -0.000281 ], [ -0.247228, 0.246141, -0.000289 ], [ -0.021245, -0.021276, 0.151472 ], [ 0.021143, 0.021189, -0.151782 ] ]

[ [ -0.0066895870660304176, 0.007997744963724289, 0.0016400189379170847 ], [ 0.007997744963724289, -0.0066884011792965, 0.0016383337304530963 ], [ 0.0016400189379170847, 0.0016383337304530963, -0.00251763753610753 ] ]

true

null

0.348905

0.201759

null

CO_9013740800795581558483729

9013740800795581558483729852566891822882640827197333479431163213163714811991717626772681294260202340953223841382103706738640128587973812805757135972156653

7225523211869958414742380017556865053402149511029958692048622886686626708345110793513919508269850551609237134260280681127224883100390130223494629176377216

[ [ -1.69337, 1.90345, 4.0916 ], [ 1.90345, -1.69337, 4.0916 ], [ 2.28241, 2.28241, -6.38173 ] ]

[ [ 2.49242, 2.49242, 1.80144 ], [ 2.20225, 0.29028, 0.90076 ], [ 0.29028, 2.20225, 0.90076 ], [ 0.56216, 0.56216, 2.78591 ], [ 1.93033, 1.93033, -0.98443 ] ]

[ true, true, true ]

AlNi2Ti2

A2B2C

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

[ 0.2, 0.4, 0.4 ]

[ 13, 28, 28, 22, 22 ]

5

3

[ 1, 1, 1 ]

[ "train_2nd_stage_892" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4355951036196580220948245

4355951036196580220948245903811382485822105772265964022775151384596615675975484384912074401373047002115047858346964202174024266785269325401054215594931614

2025-04-16T21:52:07

DS_dtjyh96dypuu_0

1

VASP

DFT

-26.136907

[ [ -0.000283, 0.0003, 0.000033 ], [ -0.000378, 0.000377, 0.000011 ], [ -0.217662, 0.217661, -0.000018 ], [ 0.218324, -0.218338, -0.000026 ] ]

[ [ 0.004636754714527414, -0.004695112824854422, 0 ], [ -0.004695112824854422, 0.004636817129618672, 0 ], [ 0, 0, 0.01488431405776758 ] ]

true

null

0.308767

0.154384

null

CO_1339930265166923069997528

13399302651669230699975283871228549575418685577632228605059053189658466557349095059485300406310789037178965874510874046562256268236869864974550710746649783

9289002935424954143174017876578999348610372979196866608907347787592597311838145885961965126176023847348430772143453599827336934167376944179446581237406341

[ [ 1.95372, 1.95372, 0 ], [ -3.87973, 3.87973, 0 ], [ 0, 0, 3.97607 ] ]

[ [ 0.00693, 1.94679, 1.98803 ], [ -1.93294, 3.88666, 1.98803 ], [ -3.82636, 3.82636, 0 ], [ -1.99324, 1.99324, 0 ] ]

[ true, true, true ]

AlNiTi2

A2BC

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

[ 0.25, 0.25, 0.5 ]

[ 13, 28, 22, 22 ]

4

3

[ 1, 1, 1 ]

[ "train_2nd_stage_353" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4352737374789581202687725

4352737374789581202687725064184195763374377691122997220252944237386380777926922729117327052108464165663352174147338303398718911244632724604972374524783336

2025-04-16T15:18:43

DS_dtjyh96dypuu_0

1

VASP

DFT

-59.303677

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[ [ 0.005509754595964705, -0.001175463413677594, 0.0014626352485594826 ], [ -0.001175463413677594, -0.002541355270785886, -0.012113708156788004 ], [ 0.0014626352485594826, -0.012113708156788004, -0.0009933361773843206 ] ]

true

null

0.277858

0.193338

null

CO_7560032130637784715632308

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[ [ 0.18159, 0.03096, -0.02559 ], [ 2.90239, 0.41565, -0.33519 ], [ 1.22848, 2.38098, -0.25741 ], [ 1.80191, 0.09953, 1.99017 ], [ 4.22082, 2.68101, -0.47687 ], [ 4.67795, 0.54535, 1.62486 ], [ 5.76747, -1.8532, 3.99661 ], [ 6.85809, -1.27132, 1.41347 ] ]

[ true, true, true ]

Ni2Ti6

NiTi3

A3B

[ "Ni", "Ti" ]

[ 0.25, 0.75 ]

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

8

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_955" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4401425001553415396237900

4401425001553415396237900543345467638118678431737781495483845032330163678178261500012292921808714226085364431786456628913157790586892005262153803753640976

2025-04-17T18:37:27

DS_dtjyh96dypuu_0

1

VASP

DFT

-42.838595

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true

null

0.137234

0.067127

null

CO_1984153815233509378477558

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[ [ 7.89725, 0, -2.73968 ], [ 5.37371, 0, -0.21613 ], [ 2.64163, 0, -0.06284 ], [ 1.35223, 1.67, -1.35223 ], [ 6.63548, 1.66999, -1.47791 ], [ 6.6913, 1.67, -4.11252 ], [ 4.00087, 1.67, -1.42208 ], [ 5.34609, 0.00001, -2.7673 ] ]

[ 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_958" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4404247944556015924248140

4404247944556015924248140993777155452182263105718993640425689513941877708845268949903852248621423938620769198251324109311539586542452842304328115604166468

2025-04-16T16:01:29

DS_dtjyh96dypuu_0

1

VASP

DFT

-42.28848

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[ [ 0.00030833055081863294, 0.000046124752440277275, -0.000009487093871342552 ], [ 0.000046124752440277275, -0.00007477327932808143, -0.000004431471479377113 ], [ -0.000009487093871342552, -0.000004431471479377113, -0.000021221131028003076 ] ]

true

null

0.007398

0.005029

null

CO_1973497440204425489721881

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[ [ 3.52193, 2.25343, -1.13312 ], [ 1.00872, 1.97919, -1.16501 ], [ 2.48935, 0.40587, -2.4931 ], [ -0.00325, 0.13287, -2.50107 ], [ 1.08669, 2.11887, -3.64035 ], [ -1.42663, 1.84467, -3.67225 ], [ 0.00026, 0.26715, -5.02918 ] ]

[ true, true, true ]

Ni6Ti

A6B

[ "Ni", "Ti" ]

[ 0.8571428571428571, 0.14285714285714285 ]

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

7

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_142" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4405385058733772977976213

4405385058733772977976213450504054322531133080670480194135274174446187430114376560661745127109324343773975937098336416953415433043647455927971343957733262

2025-04-16T18:08:49

DS_dtjyh96dypuu_0

1

VASP

DFT

-39.555279

[ [ -0.084938, 0.004886, 0 ], [ -0.101609, 0.004956, 0 ], [ 0.055653, -0.002167, 0 ], [ 0.132896, -0.006845, 0 ], [ 0.026393, 0.001396, -0.000001 ], [ -0.168632, 0.002951, 0 ], [ 0.140237, -0.005177, 0.000001 ] ]

[ [ -0.0011622314143307213, -0.0003808568868613964, 0 ], [ -0.0003808568868613964, -0.0011372653778271885, 6.241509125883259e-8 ], [ 0, 6.241509125883259e-8, -0.0007353746052115654 ] ]

true

null

0.168658

0.101571

null

CO_8255447394165258505315481

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[ [ 0.44095, 4.05486, 0 ], [ 3.35197, 3.92339, 0 ], [ 6.26434, 3.79264, 0 ], [ 1.80615, 1.95574, 0 ], [ 4.7016, 1.82512, 0 ], [ 7.62202, 1.69448, 0 ], [ 9.34707, 3.65289, 0 ] ]

[ true, true, true ]

Al3Ni3Ti

A3B3C

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

[ 0.42857142857142855, 0.42857142857142855, 0.14285714285714285 ]

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

7

3

[ 1, 1, 1 ]

[ "train_1st_stage_1037" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4376017882965879567011421

4376017882965879567011421806040182304604555942056083870921196089138059710641481792835479697007419670581907366341704591962575658887258549364334688182518551

2025-04-16T21:51:00

DS_dtjyh96dypuu_0

1

VASP

DFT

-78.828322

[ [ 0.006827, -0.001434, -0.002136 ], [ -0.004176, -0.075163, -0.025562 ], [ 0.007238, 0.055627, 0.031822 ], [ 0.009132, 0.000649, -0.007031 ], [ 0.014226, 0.072513, -0.043574 ], [ 0.003514, 0.003208, 0.013361 ], [ -0.00155, -0.064822, 0.035461 ], [ -0.012191, 0.014315, -0.015403 ], [ 0.013411, 0.222745, 0.052354 ], [ -0.003744, -0.232617, -0.043721 ], [ -0.034822, 0.077534, 0.231656 ], [ 0.002134, -0.072556, -0.227228 ] ]

[ [ -0.0014769907195490142, -0.0001377501064082435, 0.000279245118292017 ], [ -0.0001377501064082435, -0.0045232216635275975, 0.000986845007893402 ], [ 0.000279245118292017, 0.000986845007893402, -0.006977632712189929 ] ]

true

null

0.246756

0.109353

null

CO_1045233219027788849835674

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[ [ 4.16682, -0.004383, 0.003135 ], [ -0.001335, 4.31983, 2.62899 ], [ 0.001068, -3.74101, 6.21691 ] ]

[ [ 2.07918, 0.44795, 1.45286 ], [ 4.16512, -3.57351, 6.18894 ], [ 4.15836, 0.72628, 2.93544 ], [ 4.15854, 0.73703, 5.88132 ], [ 2.08554, -1.07526, 6.25501 ], [ 2.07995, 2.60869, 2.76451 ], [ 2.07923, 2.5542, 5.49817 ], [ 0.00041, -1.41964, 4.56416 ], [ 2.07379, 0.31329, 4.298 ], [ 2.07991, 1.16712, 7.45475 ], [ 0.00278, -1.29734, 7.38429 ], [ 4.1626, 2.77127, 4.36572 ] ]

[ true, true, true ]

AlNi7Ti4

A7B4C

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

[ 0.08333333333333333, 0.5833333333333334, 0.3333333333333333 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1201" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4378569982140167802361383

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2025-04-16T18:06:57

DS_dtjyh96dypuu_0

1

VASP

DFT

-56.214899

[ [ -0.000036, 0.000148, 0.001149 ], [ -0.022698, -0.036652, -0.139966 ], [ -0.07743, -0.027943, 0.15073 ], [ -0.118176, -0.090149, 0.117848 ], [ 0.1179, 0.089701, -0.119398 ], [ 0.077169, 0.027568, -0.151981 ], [ 0.024067, 0.038055, 0.142078 ], [ 0.039551, 0.0122, -0.024356 ], [ -0.040347, -0.012928, 0.023896 ] ]

[ [ 0.0003213128898004701, -0.0022214779280843693, 0.005000759526748925 ], [ -0.0022214779280843693, 0.004600678791779809, 0.002365344713435978 ], [ 0.005000759526748925, 0.002365344713435978, 0.003516403826431368 ] ]

true

null

0.19027

0.124187

null

CO_4299652749815648534888060

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[ [ 2.54579, -2.80308, 0.345272 ], [ 0.165974, -3.28894, -7.3025 ], [ 1.24408, 3.45722, -2.25603 ] ]

[ [ 3.78987, 0.65414, -1.91076 ], [ 1.3666, 1.01543, -1.99059 ], [ 2.65774, -0.60219, -3.80415 ], [ 2.68521, -3.12251, -3.46771 ], [ 1.27062, 0.48771, -5.74555 ], [ 1.2981, -2.03261, -5.40911 ], [ 2.58924, -3.65022, -7.22268 ], [ 1.3498, -1.57809, -1.93357 ], [ 2.60604, -1.05671, -7.2797 ] ]

[ true, true, true ]

AlNi6Ti2

A6B2C

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

[ 0.1111111111111111, 0.6666666666666666, 0.2222222222222222 ]

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

9

3

[ 1, 1, 1 ]

[ "train_1st_stage_1029" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4391775306166093256857516

4391775306166093256857516310130019018975856442749706085815262906785890064556239445296014331571615893292667819565409557398561166862597703797874033697369169

2025-04-16T16:25:26

DS_dtjyh96dypuu_0

1

VASP

DFT

-55.588619

[ [ 1.303973, -1.023401, -1.080842 ], [ 1.244685, -1.085148, 1.116551 ], [ 23.561841, -28.957996, 0.096104 ], [ -1.003069, -0.392386, 0.070614 ], [ -0.430928, 0.691045, -0.300672 ], [ -0.264143, 0.771598, 0.404375 ], [ 0.362593, 0.412151, -0.548578 ], [ 0.276904, 0.332581, 0.503511 ], [ 0.320785, 0.386316, -0.035618 ], [ 0.446317, 1.061229, -0.131257 ], [ -26.288063, 28.870142, -0.161143 ], [ 0.469104, -1.06613, 0.066953 ] ]

[ [ 0.23668576552480922, -0.15929816768426033, 0.0008524653164131354 ], [ -0.15929816768426033, 0.2609647991188563, -0.0008784924094680684 ], [ 0.0008524653164131354, -0.0008784924094680684, 0.07182691253011697 ] ]

true

null

39.045785

7.289785

null

CO_1166974558403326689730024

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[ [ 3.90842, 2.34711, -0.003856 ], [ -0.004026, 4.40437, 4.29359 ], [ 0.003307, -4.4009, 4.28851 ] ]

[ [ 3.79323, -1.83845, 4.42744 ], [ 3.77294, 2.55488, 4.1443 ], [ 1.37514, 1.31669, 2.15095 ], [ 1.53733, 0.66921, 6.42836 ], [ 1.36258, -2.21428, 4.22544 ], [ 1.32954, 2.18482, 4.35273 ], [ 2.47128, 0.08081, 4.30384 ], [ 2.48559, 4.49002, 4.27567 ], [ 2.74826, 2.99467, 2.14037 ], [ 2.47764, 3.07167, 6.44496 ], [ 0.37896, 2.37462, 2.14652 ], [ 0.00847, -1.57197, 2.13743 ] ]

[ true, true, true ]

Al4Ni5Ti3

A5B4C3

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

[ 0.3333333333333333, 0.4166666666666667, 0.25 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1983", "train_1st_stage_1783", "train_1st_stage_1583", "train_1st_stage_1383" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4403802051295307904718405

4403802051295307904718405419770794145170804908702945952406079054325623965419057598316664273754524510989804048861733971673569928779657552556533889308672973

2025-04-16T15:41:55

DS_dtjyh96dypuu_0

1

VASP

DFT

-74.120365

[ [ 0.000001, -0.000019, 0.000359 ], [ -0.014924, -0.007099, 0.303839 ], [ 0.014976, 0.007082, -0.303961 ], [ 0.005092, 0.005138, 0.000488 ], [ -0.016862, -0.009041, 0.304019 ], [ 0.016838, 0.009068, -0.304184 ], [ -0.005104, -0.00508, -0.000218 ], [ -0.003586, 0.004061, -0.006082 ], [ -0.000049, 0.000028, 0.000595 ], [ 0.003597, -0.004038, 0.005824 ], [ -0.008002, -0.004039, 0.151561 ], [ 0.008024, 0.003938, -0.152238 ] ]

[ [ 0.004120956400364421, 0.0010073795729175577, -0.002711373979374946 ], [ 0.0010073795729175577, 0.0036802434409858044, 0.0030197669452848375 ], [ -0.002711373979374946, 0.0030197669452848375, 0.0009033336157890839 ] ]

true

null

0.304785

0.129495

null

CO_5969564076252335413295868

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[ [ 3.59706, 0.00326, 0.227078 ], [ 1.07479, -1.92287, 10.8097 ], [ 0.000549, -3.60377, -0.056962 ] ]

[ [ 1.67836, -3.32226, 1.84877 ], [ 1.07567, -5.22627, 10.7519 ], [ 3.35584, -3.34112, 3.75538 ], [ 3.11489, -3.38194, 7.32464 ], [ 2.87393, -3.42275, 10.8939 ], [ 1.55704, -1.54087, 3.67033 ], [ 1.31608, -1.58169, 7.23958 ], [ 1.1938, -3.40433, 9.02655 ], [ 3.47662, -1.51875, 1.99079 ], [ 3.23717, -1.55929, 5.53768 ], [ 1.43827, -3.36291, 5.40524 ], [ 2.99325, -5.20447, 9.10202 ] ]

[ true, true, true ]

AlNi9Ti2

A9B2C

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

[ 0.08333333333333333, 0.75, 0.16666666666666666 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1045" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4412697361035202708535314

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2025-04-17T18:26:41

DS_dtjyh96dypuu_0

1

VASP

DFT

-91.303144

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true

null

1.880768

0.95124

null

CO_1056787478529165358121957

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[ [ -0.501354, -3.58286, 0.056631 ], [ 3.69819, -0.49103, 2.95999 ], [ -8.4719, 3.08647, 4.94028 ] ]

[ [ -0.13198, -3.32293, 0.43197 ], [ 0.46925, 0.27538, 3.57134 ], [ -4.38344, 0.97038, 3.8853 ], [ -6.63001, 1.30357, 5.19441 ], [ 2.00185, -1.76712, 3.47192 ], [ -1.50714, -1.26421, 3.7585 ], [ -6.54626, -0.51216, 6.68854 ], [ -1.59731, 0.55247, 2.26694 ], [ -3.7716, -0.92866, 5.0537 ], [ -6.1345, -0.60803, 3.98581 ], [ -2.02443, 0.65026, 4.94847 ], [ -4.4807, 1.02163, 6.54928 ], [ 0.10769, -1.51592, 1.93898 ], [ -3.66465, -0.98115, 2.3994 ] ]

[ true, true, true ]

Ni9Ti5

A9B5

[ "Ni", "Ti" ]

[ 0.6428571428571429, 0.35714285714285715 ]

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

14

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_753" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4417400978852828843465017

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2025-04-16T19:02:23

DS_dtjyh96dypuu_0

1

VASP

DFT

-33.006345

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[ [ 0.7585884628581893, 0.05602222553664665, -0.09153204340653427 ], [ 0.05602222553664665, 0.8688028410406824, 0.03808987049725398 ], [ -0.09153204340653427, 0.03808987049725398, 0.8696830186576144 ] ]

true

null

32.379512

12.30482

null

CO_1090087914935293500853022

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[ [ 4.22359, -1.53299, 3.69431 ], [ 2.81335, 0.5291, 3.63968 ], [ 2.17328, 2.25134, 1.91163 ], [ 0.26729, -0.0781, 3.37919 ], [ 1.96117, -1.86154, 3.65766 ], [ 0.63592, 1.83546, 3.44806 ], [ 2.32902, 3.6039, 3.52229 ], [ 1.40954, 0.37723, 1.74154 ], [ 1.48997, 0.28558, 5.36034 ], [ 2.45046, 2.05585, 4.83729 ], [ 0.84157, -1.35637, 5.35077 ], [ 4.07057, 0.31756, 1.97432 ] ]

[ true, true, true ]

Al3Ni6Ti3

AlNi2Ti

A2BC

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

[ 0.25, 0.5, 0.25 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1266", "train_1st_stage_1666", "train_1st_stage_1466", "train_1st_stage_1866" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4418236958191643621520140

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2025-04-16T21:14:40

DS_dtjyh96dypuu_0

1

VASP

DFT

-52.946821

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[ [ 0.002927954346043095, 0.000009237433506307221, -0.000013107169164354842 ], [ 0.000009237433506307221, 0.003178238861991014, -0.0002813048163035584 ], [ -0.000013107169164354842, -0.0002813048163035584, 0.0032395304816071873 ] ]

true

null

0.017724

0.008539

null

CO_8930717394671074268130507

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[ [ 4.198501, -0.191303, -0.115744 ], [ 2.109611, 3.708426, -5.994049 ], [ -1.909572, 2.772775, 2.518449 ] ]

[ [ 4.38729, 6.27655, -3.57533 ], [ 2.16062, 1.39644, 0.11075 ], [ 4.21524, 1.57091, -2.03401 ], [ 0.16087, 4.69147, -1.52434 ], [ 2.21548, 4.86635, -3.66956 ], [ 0.13287, 2.89841, 0.42872 ], [ 2.18803, 3.13109, -1.77908 ], [ 4.24317, 3.36438, -3.98756 ] ]

[ true, true, true ]

AlNi4Ti3

A4B3C

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

[ 0.125, 0.5, 0.375 ]

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

8

3

[ 1, 1, 1 ]

[ "train_1st_stage_310" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4420831155333056248872059

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2025-04-16T18:25:21

DS_dtjyh96dypuu_0

1

VASP

DFT

-76.069992

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[ [ 0.0018594703987831404, 0.00008931599559138942, 0.00015984504871387024 ], [ 0.00008931599559138942, 0.0019610821673525197, 0.0002738150053524985 ], [ 0.00015984504871387024, 0.0002738150053524985, 0.0020152584665651865 ] ]

true

null

0.021644

0.015528

null

CO_1334779430460006826009697

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[ [ -3.747184, 2.166561, 0.008269 ], [ -3.743323, -6.489935, 4.106571 ], [ -1.228961, 2.182609, 4.107658 ] ]

[ [ -1.23753, 2.18289, 4.0955 ], [ -6.23093, 0.7428, 6.15572 ], [ -3.74888, 2.16659, 4.09483 ], [ -2.5063, 0.01478, 4.09626 ], [ -4.97599, 0.01823, 4.10737 ], [ -3.74104, -2.16978, 4.0908 ], [ -6.25299, -2.14174, 4.10219 ], [ -4.99057, -4.30502, 4.10352 ], [ -6.24173, -3.5771, 6.15937 ], [ -1.26346, 0.72485, 2.0362 ], [ -3.73313, 0.72852, 2.04744 ], [ -2.49061, -1.42332, 2.04883 ], [ -4.99209, -1.44182, 6.14663 ], [ -7.47696, -1.43853, 6.15634 ] ]

[ true, true, true ]

Al2Ni12

AlNi6

A6B

[ "Al", "Ni" ]

[ 0.14285714285714285, 0.8571428571428571 ]

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

14

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_313" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4419322582773103408916186

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2025-04-16T18:43:13

DS_dtjyh96dypuu_0

1

VASP

DFT

-73.982344

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true

null

0.002017

0.000753

null

CO_6143932467473653676034835

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[ [ 0.132822, 3.576698, -0.12696 ], [ 6.326504, 1.242858, -8.877837 ], [ -2.535978, 0.004376, -2.528909 ] ]

[ [ -2.50939, 0.00756, -2.54284 ], [ -1.21375, 1.70641, -3.83905 ], [ 0.10848, 3.40336, -5.1621 ], [ 1.32103, 1.52205, -6.38126 ], [ 2.5936, 3.22259, -7.65426 ], [ 3.80622, 1.34127, -8.87353 ], [ 5.12844, 3.03822, -10.19658 ], [ 0.09752, 3.49422, -2.61487 ], [ 2.6324, 3.30989, -5.15717 ], [ 3.81831, 1.43037, -6.34958 ], [ 1.31012, 1.61289, -3.83411 ], [ 5.14059, 3.12739, -7.67257 ] ]

[ true, true, true ]

Ni10Ti2

Ni5Ti

A5B

[ "Ni", "Ti" ]

[ 0.8333333333333334, 0.16666666666666666 ]

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

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_266" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4408421336493675265686338

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2025-04-16T21:13:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-56.656938

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true

null

0.247582

0.185537

null

CO_1924220379336346629291858

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[ [ 2.8436, -4.92525, 0 ], [ 2.8436, 4.92525, 0 ], [ 0, 0, 4.70486 ] ]

[ [ 2.8436, 1.64175, 1.17621 ], [ 2.8436, -1.64175, 3.52864 ], [ 4.25686, -0.8258, 1.17621 ], [ 1.43033, -0.8258, 1.17621 ], [ 2.8436, -3.27365, 1.17621 ], [ 1.43033, 0.8258, 3.52864 ], [ 4.25686, 0.8258, 3.52864 ], [ 2.8436, 3.27365, 3.52864 ] ]

[ true, true, true ]

Al2Ti6

AlTi3

A3B

[ "Al", "Ti" ]

[ 0.25, 0.75 ]

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

8

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_360" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4411855271277323166425535

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2025-04-16T21:09:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-15.936449

[ [ 0.451759, 0.45176, -0.451764 ], [ -0.451647, -0.451653, 0.451656 ], [ -0.000113, -0.000107, 0.000109 ] ]

[ [ 0.009001067555710023, 0.0024939198014291733, -0.002494044631611691 ], [ 0.0024939198014291733, 0.009001067555710023, -0.0024939822165204323 ], [ -0.002494044631611691, -0.0024939822165204323, 0.009001005140618764 ] ]

true

null

0.782473

0.521649

null

CO_8981428767231183143918005

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[ [ -3.06373, 3.06373, 0 ], [ 0, -3.06373, -3.06373 ], [ -1.64151, -1.64151, 1.64151 ] ]

[ [ -1.59412, -1.59412, 1.59412 ], [ -3.18421, -0.12048, 0.12048 ], [ -1.56841, -1.56841, -1.49532 ] ]

[ true, true, true ]

Al2Ti

A2B

[ "Al", "Ti" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 13, 13, 22 ]

3

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_768" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4432957079736580708540504

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2025-04-16T18:39:28

DS_dtjyh96dypuu_0

1

VASP

DFT

-69.859549

[ [ -0.000001, -0.67634, -0.00084 ], [ -0.000001, 0.027771, 0.000348 ], [ 0, 0.457985, 0.00009 ], [ 0, 0.052674, 0.000118 ], [ -0.000003, -0.226714, 0.000315 ], [ 0.000003, -0.141319, -0.001641 ], [ 0.000004, 0.623426, 0.001332 ], [ -0.000004, 0.461489, 0.000218 ], [ 0, -0.194633, 0.000119 ], [ 0.000001, -0.384339, -0.00006 ] ]

[ [ -0.02340815582571257, -3.744905475529955e-7, 0 ], [ -3.744905475529955e-7, -0.022401525233890118, 0.00002234460267066206 ], [ 0, 0.00002234460267066206, -0.0190204373253079 ] ]

true

null

0.676341

0.32467

null

CO_5069303638580062347886249

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[ [ 3.94614, 0, 0 ], [ 0, 0.001667, -3.96387 ], [ 0, 9.89312, -1.97778 ] ]

[ [ 0, 9.86636, -1.97779 ], [ 0, 3.96581, -3.9622 ], [ 0, 7.99181, -3.96051 ], [ 1.97307, 1.90149, -3.96307 ], [ 1.97307, 6.01278, -3.96134 ], [ 1.97307, 9.81499, -3.95974 ], [ 0, 1.91297, -1.98113 ], [ 1.97307, 3.93345, -1.98028 ], [ 0, 5.99656, -1.97941 ], [ 1.97307, 7.96997, -1.97858 ] ]

[ true, true, true ]

Al2NiTi7

A7B2C

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

[ 0.2, 0.1, 0.7 ]

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

10

3

[ 1, 1, 1 ]

[ "train_1st_stage_1006" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4805824303229011639273191

4805824303229011639273191528289712308863649428533106908277518139094170157632086759144697001236624609156373401754069613359054080226348758046989872909035130

2025-04-16T16:52:27

DS_dtjyh96dypuu_0

1

VASP

DFT

-47.15854

[ [ 8.038457, 30.985232, -0.134619 ], [ 3.790988, -0.993886, -3.176716 ], [ 4.004254, -2.530487, 3.018576 ], [ -6.956908, -6.888511, -1.999653 ], [ -5.304626, -4.583871, 1.777618 ], [ 2.246676, 7.750386, -0.991837 ], [ 0.691612, 7.098897, 1.068271 ], [ 0.092563, 0.219561, 0.036536 ], [ 2.426624, -0.345239, 0.034096 ], [ 0.509256, 0.082918, -0.042258 ], [ -0.453299, -0.326593, -0.007459 ], [ -9.085598, -30.468407, 0.417445 ] ]

[ [ 0.31481941095117494, -0.006875147132342926, 0.0003146968901270339 ], [ -0.006875147132342926, 0.5589778856920392, -0.003444127150753641 ], [ 0.0003146968901270339, -0.003444127150753641, 0.075323218697163 ] ]

true

null

32.01124

9.233837

null

CO_9201100304080327322002730

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[ [ 3.66418, 2.07376, -0.011649 ], [ -0.106111, 4.00776, 0.007423 ], [ -0.001051, -0.000381, 8.45322 ] ]

[ [ 0.70245, 0.45565, 2.10486 ], [ 3.61487, 2.30312, 0.11865 ], [ 3.57475, 2.30537, 4.08521 ], [ 1.64199, 1.9966, 0.10402 ], [ 1.52628, 1.98603, 4.11493 ], [ 2.06472, 3.83837, 0.17673 ], [ 2.17031, 3.84593, 4.0496 ], [ 1.13221, 4.6863, 6.3444 ], [ 2.41459, 2.70731, 2.10807 ], [ 2.4046, 2.72195, 6.33125 ], [ -0.00375, 2.68772, 6.33319 ], [ 0.55554, 2.9518, 2.13435 ] ]

[ true, true, true ]

AlNi10Ti

A10BC

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

[ 0.08333333333333333, 0.8333333333333334, 0.08333333333333333 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1787", "train_1st_stage_1587", "train_1st_stage_1987", "train_1st_stage_1387" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4425073860081561572937305

4425073860081561572937305011420267008433691460692062333481531975437239659543187375221401058925346231777839272237065374322607734448368872525108426999778612

2025-04-16T17:10:51

DS_dtjyh96dypuu_0

1

VASP

DFT

-34.965298

[ [ 0.000001, 0.000096, 0.000104 ], [ 0.000002, -0.000096, 0.000104 ], [ 0.000002, -0.000001, 6.85027 ], [ 0.000002, 0.000002, -6.850368 ], [ 0, -0.000002, -0.215987 ], [ 0.000001, 0.000003, 0.215891 ], [ -0.00001, -0.000008, 0.358794 ], [ 0.000002, 0.000006, -0.358809 ] ]

[ [ 0.19260298521015592, -6.241509125883259e-8, -3.744905475529955e-7 ], [ -6.241509125883259e-8, 0.05854647907242761, 6.241509125883259e-8 ], [ -3.744905475529955e-7, 6.241509125883259e-8, 0.07055401915898435 ] ]

true

null

6.850368

1.8563

null

CO_3064009306600302817624111

3064009306600302817624111496069538654131377385665212587324348544156215692262211332236075503441171333488279065172080174379077361914189608165119143295910475

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[ [ 3.86984, 0, 0 ], [ 0, 4.80596, 0 ], [ 0, 0, 6.56619 ] ]

[ [ 1.93492, 0, 0 ], [ 1.93492, 2.40298, 0 ], [ 1.93492, 1.20149, 2.06835 ], [ 1.93492, 3.60447, 4.49784 ], [ 0, 1.20149, 4.48471 ], [ 0, 3.60447, 2.08148 ], [ 0, 1.20149, 0.77481 ], [ 0, 3.60447, 5.79138 ] ]

[ true, true, true ]

Al4Ni2Ti2

Al2NiTi

A2BC

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

[ 0.5, 0.25, 0.25 ]

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

8

3

[ 1, 1, 1 ]

[ "train_1st_stage_2105" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4429271144210738310311028

4429271144210738310311028176031606571585574707491974801493747747756337879389536708229252632585393976720432208041897026256587478140951852393022248286382780

2025-04-16T18:29:47

DS_dtjyh96dypuu_0

1

VASP

DFT

48.101704

[ [ -44.346889, -23.159903, -21.206009 ], [ 0.391631, 0.651227, -6.211798 ], [ 66.894652, -18.393954, -20.420925 ], [ -7.382061, -6.766554, 1.318164 ], [ -5.091196, 22.582313, 6.073896 ], [ 21.218235, 17.136815, -9.470752 ], [ -18.394828, 23.609906, 60.180767 ], [ -6.532662, -0.708307, -0.242336 ], [ 9.979353, -11.719726, 8.404096 ], [ -19.793047, -4.279926, -6.805928 ], [ -150.971704, -69.742343, -39.690255 ], [ 154.028517, 70.790451, 28.07108 ] ]

[ [ -0.3489630873035892, -0.4311221316256021, -0.19386707805342104 ], [ -0.4311221316256021, 0.5558608136194818, -0.0001624664825467412 ], [ -0.19386707805342104, -0.0001624664825467412, 0.7525002451964377 ] ]

true

null

171.82566

54.27585

null

CO_7582312179034039710171061

7582312179034039710171061489399355365436006716199431134568715208950956802925697405246315433552456877819071525269769180951297136456503536531542703198948828

2191520701378969548051107715470468137495423775338990911998364018409084144611754006317261734903111033602180370793280076394336900150847399911715387471642488

[ [ 3.50555, -1.24702, -0.412697 ], [ -0.837506, 4.3858, 3.15054 ], [ 0.751745, -4.23011, 3.15537 ] ]

[ [ 1.10786, -4.08149, 3.10244 ], [ 3.31995, -0.75326, 3.02912 ], [ 2.46658, -3.50397, 3.10336 ], [ 2.07158, 1.51306, 2.76023 ], [ 1.8209, -2.13728, 2.787 ], [ 1.35087, -0.81062, 1.79673 ], [ 0.80673, 1.0577, 1.03671 ], [ 0.01613, 1.77495, 4.55345 ], [ 0.45649, 2.96914, 2.90054 ], [ 3.35007, -1.93171, 1.67869 ], [ 1.56244, -0.47777, 4.51537 ], [ 0.59295, -0.94071, 4.31551 ] ]

[ true, true, true ]

Al8Ni2Ti2

Al4NiTi

A4BC

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

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1601", "train_1st_stage_2001", "train_1st_stage_1801", "train_1st_stage_1401" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4432631067343821836319346

4432631067343821836319346167836123738214207023728999598790507764780025274557055810058783901786358077646867775206849454339497313146972966578770195418962840

2025-04-16T15:09:29

DS_dtjyh96dypuu_0

1

VASP

DFT

-44.612178

[ [ -0.000012, -0.000017, 0.000052 ], [ 0.071188, -0.023593, 0.268777 ], [ -0.001633, -0.01167, 0.079561 ], [ 0.001536, 0.011688, -0.07971 ], [ -0.071216, 0.023612, -0.268733 ], [ 0.076264, 0.003541, 0.146736 ], [ -0.076126, -0.00356, -0.146682 ] ]

[ [ -0.0038631820734654427, -0.0006343245724635155, 0.001016679421515124 ], [ -0.0006343245724635155, -0.0014857288323252508, -0.00018212723629327347 ], [ 0.001016679421515124, -0.00018212723629327347, 0.0032830338002145937 ] ]

true

null

0.279044

0.149975

null

CO_4199422814396072896618741

4199422814396072896618741527493296334349481458058564745428567592129786101225620360730797562906255902079360781735760339681898950758775164093338515777439269

6947739843367540728526829795903749869187322065545755754593252838047872537390819603381380023741706230248486428929248172485268555476386835222034448404364667

[ [ -0.787978, 3.9509, 0.486824 ], [ 3.88374, -1.21538, -0.751735 ], [ -3.07267, 0.071426, -5.62211 ] ]

[ [ 3.09576, 2.73552, -0.26491 ], [ 0.61508, 2.31244, -0.86102 ], [ -0.3199, 0.24056, -2.49366 ], [ 0.34299, 2.56638, -3.39336 ], [ -0.59199, 0.4945, -5.026 ], [ 2.06954, 0.65675, -1.98826 ], [ -2.04645, 2.1502, -3.89876 ] ]

[ true, true, true ]

AlNi4Ti2

A4B2C

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

[ 0.14285714285714285, 0.5714285714285714, 0.2857142857142857 ]

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

7

3

[ 1, 1, 1 ]

[ "train_1st_stage_976" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4814787308615437248856551

48147873086154372488565513772073329268652556910022728049050794616736901774842015421204558586036119347584227289494072843217966996967246101252196029900049

2025-04-16T15:44:34

DS_dtjyh96dypuu_0

1

VASP

DFT

-106.774084

[ [ -0.010432, 0.017562, 0.000046 ], [ 0.009855, -0.01763, -0.000024 ], [ 0.020314, 0.000376, 0.000047 ], [ 0.010637, 0.017831, -0.000031 ], [ 0.000179, 0.000201, -0.000061 ], [ 0.000179, 0.000182, 0.000038 ], [ -0.000176, -0.000147, -0.000032 ], [ -0.000158, -0.000153, 0.000012 ], [ -0.020766, 0.000253, -0.00002 ], [ -0.009959, -0.017829, 0.000056 ], [ -0.042572, 0.072311, -0.000053 ], [ 0.041601, -0.073179, -0.000002 ], [ 0.084542, 0.000636, -0.000021 ], [ 0.043188, 0.073108, 0.000031 ], [ -0.084268, 0.000238, 0.000057 ], [ -0.042164, -0.073759, -0.000043 ] ]

[ [ -0.0071780475702220405, -0.0000024966036503533032, -3.120754562941629e-7 ], [ -0.0000024966036503533032, -0.0071660638727003454, 3.744905475529955e-7 ], [ -3.120754562941629e-7, 3.744905475529955e-7, 0.0007014832106580194 ] ]

true

null

0.08496

0.039416

null

CO_8155962968351974141684212

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[ [ 7.09367, 0.001139, 0 ], [ -3.548, 6.14262, 0 ], [ 0, 0, 4.76467 ] ]

[ [ -1.40057, 2.42482, 1.19117 ], [ -2.14736, 3.71781, 3.5735 ], [ -0.74768, 6.14304, 1.19117 ], [ 1.39972, 2.42529, 3.5735 ], [ -0.00071, 4.09544, 0 ], [ -0.00071, 4.09544, 2.38234 ], [ 3.54645, 2.04832, 0 ], [ 3.54645, 2.04832, 2.38234 ], [ 4.29347, 0.00071, 3.5735 ], [ 2.14602, 3.71845, 1.19117 ], [ -0.91079, 1.57701, 3.5735 ], [ 4.45654, 4.56677, 1.19117 ], [ 1.8212, 0.00033, 3.5735 ], [ 0.91027, 1.57718, 1.19117 ], [ 1.72459, 6.14342, 1.19117 ], [ 2.63548, 4.56655, 3.5735 ] ]

[ 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_335" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4811411672250687937893312

4811411672250687937893312039776604217545981913730351982861980568259010900390623622212688204941553125588406089415040198845225173470062866763535504695204297

2025-04-16T20:03:53

DS_dtjyh96dypuu_0

1

VASP

DFT

-51.738386

[ [ 0.001772, 0.002204, 0.004833 ], [ -0.753303, 0.026164, 0.895441 ], [ -0.055484, -0.915759, 0.740271 ], [ 0.905222, 0.777509, 0.014577 ], [ -0.991772, -0.776753, 0.025527 ], [ 0.110058, 0.92793, -0.730303 ], [ 0.783506, -0.041294, -0.950346 ] ]

[ [ 0.023902046442843713, -0.0034358259436162155, 0.007247453151701863 ], [ -0.0034358259436162155, 0.02280085698776413, 0.005435917543005505 ], [ 0.007247453151701863, 0.005435917543005505, 0.02349428865164976 ] ]

true

null

1.260003

1.032376

null

CO_9383745125063537289901173

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[ [ 2.02127, 3.96846, 1.85576 ], [ 4.00129, -1.88574, -2.03117 ], [ -1.8678, 2.03488, -3.96591 ] ]

[ [ -1.82932, 2.0336, -3.96582 ], [ 2.13101, 2.0279, -0.16087 ], [ 2.10071, 0.15411, -2.08909 ], [ 4.03076, 2.04023, -2.11159 ], [ 0.2154, 2.07949, -2.03542 ], [ 2.13232, 3.96517, -2.05427 ], [ 2.10556, 2.09174, -3.97928 ] ]

[ true, true, true ]

NiTi6

A6B

[ "Ni", "Ti" ]

[ 0.14285714285714285, 0.8571428571428571 ]

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

7

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2296" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4832011167853184908719213

48320111678531849087192138734622375292701610503606871872499299465968531382370103426421475515903415469718062236890278860134587729007964749096155027856137

2025-04-16T16:46:19

DS_dtjyh96dypuu_0

1

VASP

DFT

-65.073483

[ [ 0.0231, 0.021634, 0.000822 ], [ -0.008071, -0.007516, -0.000749 ], [ 0.008431, 0.007836, 0.000726 ], [ -0.023409, -0.021907, -0.000848 ], [ -0.000729, -0.001429, 0.000453 ], [ 0.00036, 0.000371, 0.000002 ], [ 0.000222, 0.000929, -0.000405 ], [ -0.171983, -0.174708, -0.00157 ], [ -0.001064, -0.001095, -0.000008 ], [ 0.173144, 0.175885, 0.001577 ] ]

[ [ -0.0017168519152567076, 0.010807547542014413, 0.0007502918120224264 ], [ 0.010807547542014413, -0.0018209602874764406, 0.0007513528685738266 ], [ 0.0007502918120224264, 0.0007513528685738266, -0.012583943454332046 ] ]

true

null

0.246813

0.058304

null

CO_4078251132299299044142426

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5831650543671312367584904660012295679411116583725765889554287845163256907760448252139717659979249829106017315250544697464855867497462728008966276881652536

[ [ -1.39314, 1.39758, 1.97331 ], [ 1.39783, -1.39288, 1.97331 ], [ 14.8253, 14.8253, 0.000012 ] ]

[ [ 1.42914, -1.36142, 1.97322 ], [ 2.97764, 2.97758, 0.00017 ], [ 5.92225, 5.92232, 3.94645 ], [ 7.47075, 10.2613, 1.9734 ], [ 1.51022, 1.51037, 1.97334 ], [ 4.44995, 4.44995, 1.97331 ], [ 7.38968, 7.38953, 1.97327 ], [ 10.3828, 10.3834, 1.97337 ], [ 11.8603, 11.8603, 0.00001 ], [ 13.3424, 13.3418, 1.97326 ] ]

[ 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_1st_stage_846" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4833576844686167040942411

4833576844686167040942411012784223950258115773613158053499492566241703556226414388889821321033655329481844032719344761401003203012226177437471749685168317

2025-04-16T18:44:29

DS_dtjyh96dypuu_0

1

VASP

DFT

-17.590123

[ [ 0.066308, 0.13181, -0.023412 ], [ 0.00002, -0.000025, -0.000006 ], [ -0.066306, -0.131793, 0.023413 ], [ -0.000023, 0.000008, 0.000005 ] ]

[ [ 0.0017815763648921174, -0.007029249992660983, 0.0003952747729421867 ], [ -0.007029249992660983, -0.0002336821016730692, 0.000989466441726273 ], [ 0.0003952747729421867, 0.000989466441726273, 0.01870168345424904 ] ]

true

null

0.149395

0.074708

null

CO_3957480008704657584925113

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[ [ 5.03558, 2.11202, -1.6479 ], [ 1.89063, 5.04614, 1.34613 ], [ -1.77681, -5.0453, 1.46113 ] ]

[ [ 6.61826, 6.81519, -0.28295 ], [ 1.78846, 1.78997, 1.32819 ], [ 1.99425, -1.12324, 1.29142 ], [ 3.36094, 0.32291, -0.16883 ] ]

[ true, true, true ]

Al3Ni

A3B

[ "Al", "Ni" ]

[ 0.75, 0.25 ]

[ 13, 13, 13, 28 ]

4

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_501" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4834129700221103417579236

4834129700221103417579236522942549992312744206878402810513435526056792628894432451465663748436693268560392410952336708934485867563849828888167435258921912

2025-04-17T18:37:27

DS_dtjyh96dypuu_0

1

VASP

DFT

-82.784652

[ [ 0.388082, 0.625324, -0.027162 ], [ -0.389037, -0.626122, 0.027152 ], [ -0.000302, -0.000029, 0.000265 ], [ -0.000287, 0.000135, -0.000602 ], [ -0.150772, 0.026297, 0.111236 ], [ 0.214831, 0.116254, 0.296532 ], [ -0.428681, -0.270205, 0.086591 ], [ 0.146351, -0.149351, 0.111006 ], [ -0.147115, 0.149109, -0.109665 ], [ 0.430335, 0.270637, -0.086914 ], [ -0.214409, -0.115838, -0.296086 ], [ 0.151003, -0.02621, -0.11235 ] ]

[ [ 0.06240591624041753, 0.024413163625162295, -0.020099469422990596 ], [ 0.024413163625162295, 0.05438719980603027, 0.008398325019423477 ], [ -0.020099469422990596, 0.008398325019423477, 0.025039561481035935 ] ]

true

null

0.737642

0.343757

null

CO_1116649034933523895998647

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[ [ 1.467, 4.71735, -1.64756 ], [ 4.65344, -1.60353, -1.61279 ], [ -3.22706, 0.055025, -6.53763 ] ]

[ [ -1.54082, 4.37901, -7.97309 ], [ 2.85892, 3.53136, -3.48088 ], [ 2.98579, 3.15343, -6.5334 ], [ 1.53909, 1.56899, -1.63439 ], [ 3.41609, -0.28378, -3.05531 ], [ -0.03511, 3.13626, -3.33944 ], [ -0.1148, 0.29083, -3.58422 ], [ 1.82368, 1.47785, -4.67494 ], [ 2.68096, 0.11161, -6.74432 ], [ -0.03407, 2.90224, -6.22218 ], [ -0.11373, 0.05677, -6.46699 ], [ 1.08843, 1.87324, -8.36389 ] ]

[ true, true, true ]

Al3Ti9

AlTi3

A3B

[ "Al", "Ti" ]

[ 0.25, 0.75 ]

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

12

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_737", "train_2nd_stage_738" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4840444782797115175770810

4840444782797115175770810584472374847108994819129250142297001620608153383713914063648515464967365477978883118963123748050581658637458358877812306062261121

2025-04-16T18:43:13

DS_dtjyh96dypuu_0

1

VASP

DFT

-14.11441

[ [ 0.000017, -0.000061, 0 ], [ -0.00006, 0.000017, 0 ], [ 0.000044, 0.000044, 0 ] ]

[ [ -0.014152372282575251, 0, 0 ], [ 0, -0.01415243469766651, 0 ], [ 0, 0, -0.0031131399218080513 ] ]

true

null

0.000063

null

CO_7887408542155933955757414

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[ [ 3.99671, 0, 0 ], [ 0, 3.99671, 0 ], [ 0, 0, 2.74118 ] ]

[ [ 0, 1.99836, 1.37059 ], [ 1.99836, 0, 1.37059 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Al2Ni

A2B

[ "Al", "Ni" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 13, 13, 28 ]

3

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_58" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4815804698197001345665166

4815804698197001345665166681943672756455607631664059702422006320038169542992032512059978933710669912361150833969434575282962339580988710146780065339792262

2025-04-16T21:14:40

DS_dtjyh96dypuu_0

1

VASP

DFT

-72.123099

[ [ -0.000036, -0.003743, -0.000032 ], [ 0.000037, 0.004775, -0.000043 ], [ -0.000027, 0.001097, -0.000073 ], [ 0.000059, 0.000795, 0.000274 ], [ -0.000038, -0.014955, 0.000026 ], [ 0.000011, 0.015606, -0.000188 ], [ -0.000023, 0.000482, -0.000079 ], [ 0.000043, -0.012928, 0.00002 ], [ 0.000028, 0.011921, 0.000097 ], [ -0.000054, -0.003049, -0.000002 ] ]

[ [ 0.00016639863329604766, 3.744905475529955e-7, 1.8724527377649775e-7 ], [ 3.744905475529955e-7, -0.0001642141051019885, -0.000002122113102800308 ], [ 1.8724527377649775e-7, -0.000002122113102800308, 0.00020197523531358222 ] ]

true

null

0.015607

0.006941

null

CO_8336307883572484236679112

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[ [ 4.057735, 0.000005, -0.000002 ], [ -0.000001, -0.014242, -4.055778 ], [ -0.000012, 10.141306, -2.063383 ] ]

[ [ 4.05315, 0.02336, -0.01003 ], [ 4.05313, 4.06629, -4.07992 ], [ 2.02428, 2.0376, -4.07288 ], [ 2.02428, 6.07444, -4.08692 ], [ 4.05315, 8.15261, -4.09427 ], [ 2.02429, 0.04747, -2.03791 ], [ 4.05315, 2.04478, -2.04499 ], [ 2.02428, 4.04217, -2.05206 ], [ 4.05315, 6.07862, -2.05904 ], [ 2.02428, 8.15674, -2.0664 ] ]

[ true, true, true ]

Al2Ti8

AlTi4

A4B

[ "Al", "Ti" ]

[ 0.2, 0.8 ]

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

10

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_295" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4820297233616369857153459

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2025-04-16T17:10:24

DS_dtjyh96dypuu_0

1

VASP

DFT

-32.350844

[ [ 0.0486, 0.049374, -0.016342 ], [ -0.042875, -0.031669, -0.117968 ], [ 0.042634, 0.031326, 0.117919 ], [ -0.048653, -0.049582, 0.016626 ], [ 0.000187, 0.000149, 0.000127 ], [ 0.002608, -0.030543, 0.324466 ], [ -0.002501, 0.030944, -0.324829 ] ]

[ [ -0.0022329623048759945, 0.004014351424494335, -0.00073406388829513 ], [ 0.004014351424494335, -0.0022421373232910428, -0.0015315415093092337 ], [ -0.00073406388829513, -0.0015315415093092337, 0.0029822554754382795 ] ]

true

null

0.326309

0.150542

null

CO_5070246386818420808991046

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[ [ 2.60798, -2.75613, -0.301115 ], [ -1.85892, -1.07083, -6.29851 ], [ 0.929664, 3.79829, -2.65573 ] ]

[ [ -1.31157, -0.57117, -6.13109 ], [ 1.04901, 1.28295, -2.65728 ], [ 1.05377, -1.39122, -2.19713 ], [ 1.55543, -0.60793, -5.02182 ], [ 0.58676, 1.30959, -6.90432 ], [ -0.63939, -0.20367, -3.67345 ], [ 0.88326, -0.97544, -7.47947 ] ]

[ true, true, true ]

Al5Ni2

A5B2

[ "Al", "Ni" ]

[ 0.7142857142857143, 0.2857142857142857 ]

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

7

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_577" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4823204966210367792728930

4823204966210367792728930313972988035034615782523952611549209064408744088939154498327120345879401910677874245713521076560199017927829780054451698842768504

2025-04-16T20:14:25

DS_dtjyh96dypuu_0

1

VASP

DFT

-53.09364

[ [ 0.124335, 0.053776, -0.082673 ], [ -0.124441, -0.053799, 0.082716 ], [ -0.005552, -0.001054, -0.009223 ], [ 0.005693, 0.001093, 0.009138 ], [ -0.043275, -0.009588, 0.027726 ], [ -0.000033, -0.000022, 0.000023 ], [ 0.043419, 0.009647, -0.027777 ], [ -0.000145, -0.000055, 0.00007 ] ]

[ [ 0.0004184931868904724, -0.003574574691484601, 0.004272625072123384 ], [ -0.003574574691484601, 0.0018700809642971418, 0.0027510699774155635 ], [ 0.004272625072123384, 0.0027510699774155635, 0.003739600192772954 ] ]

true

null

0.158814

0.055511

null

CO_7675016546327227717920575

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[ [ 0.669087, 3.11477, 2.74237 ], [ 4.44211, 4.71201, -3.28177 ], [ -2.4386, 2.52043, -2.31747 ] ]

[ [ -1.58295, 5.70071, 0.30261 ], [ 1.59212, 3.69929, -1.41238 ], [ -0.77214, 4.55145, -1.81952 ], [ 0.7813, 4.84855, 0.70976 ], [ 0.74173, 6.52755, -1.2223 ], [ 1.89109, 5.49862, -3.56695 ], [ -0.73257, 2.87245, 0.11253 ], [ 3.44494, 5.79579, -1.03703 ] ]

[ true, true, true ]

Al2Ni2Ti4

AlNiTi2

A2BC

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

[ 0.25, 0.25, 0.5 ]

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

8

3

[ 1, 1, 1 ]

[ "train_1st_stage_1022" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4823629469303948441106773

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2025-04-16T17:47:41

DS_dtjyh96dypuu_0

1

VASP

DFT

-47.924982

[ [ -0.013646, -0.000281, -0.000022 ], [ 0.002418, -0.000136, 0.000001 ], [ 0.007428, 0.000015, -0.000002 ], [ 0.005982, -0.00004, -0.00001 ], [ -0.002386, -0.000011, 0.000007 ], [ 0.000018, -0.000016, 0.000006 ], [ 0.00236, -0.000014, -0.00001 ], [ -0.006015, -0.000015, -0.000002 ], [ -0.007255, -0.000008, -0.000001 ], [ -0.002984, -0.000129, 0.000002 ], [ 0.014577, -0.000252, -0.000056 ], [ -0.000497, 0.000888, 0.000086 ] ]

[ [ 0.00021658036666814907, 0.0000011234716426589865, -4.993207300706607e-7 ], [ 0.0000011234716426589865, 0.0006370708364789042, 0.000001185886733917819 ], [ -4.993207300706607e-7, 0.000001185886733917819, 0.0006364466855663159 ] ]

true

null

0.014579

0.005509

null

CO_4763111748026857585963184

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[ [ -0.000003, 2.003081, 2.003081 ], [ 23.543491, -0.000009, -0.000012 ], [ 0, 2.003072, -2.003082 ] ]

[ [ 23.09813, 3.98908, -0.00142 ], [ 1.62805, 1.98624, -0.00141 ], [ 3.68051, 3.9893, -0.00141 ], [ 5.72775, 1.98623, -0.00141 ], [ 7.76996, 3.9893, -0.00142 ], [ 9.81071, 1.98622, -0.00142 ], [ 11.85145, 3.98929, -0.00141 ], [ 13.89356, 1.9862, -0.00141 ], [ 15.94068, 3.9893, -0.00141 ], [ 17.99303, 1.98622, -0.00141 ], [ 20.06596, 3.98907, -0.00141 ], [ 21.58199, 1.98584, -0.00143 ] ]

[ true, true, true ]

Al11Ni

A11B

[ "Al", "Ni" ]

[ 0.9166666666666666, 0.08333333333333333 ]

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

12

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_127" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4842071265358274340904659

484207126535827434090465908052014496985896059491714804440919717510949954465263194957216612802780579110359876803715716363695363691900855049961422455462801

2025-04-16T17:08:55

DS_dtjyh96dypuu_0

1

VASP

DFT

-69.182709

[ [ -0.000537, 0.000056, 0.000087 ], [ -0.01922, 0.000003, 0.124958 ], [ 0.019413, 0.000003, -0.124448 ], [ -0.009047, -0.000045, -0.077359 ], [ 0.00884, -0.000045, 0.077003 ], [ -0.087532, -0.000017, 0.050463 ], [ 0.088005, -0.000017, -0.05083 ], [ 0.000142, -0.000006, -0.000111 ], [ -0.000265, -0.00004, -0.000022 ], [ 0.008919, 0.000055, 0.059923 ], [ -0.0087, 0.000056, -0.059553 ], [ -0.000021, -0.000004, -0.00011 ] ]

[ [ -0.0010616807023127422, 0, -0.003250515537668742 ], [ 0, 0.011441497623930376, -6.241509125883259e-8 ], [ -0.003250515537668742, -6.241509125883259e-8, 0.00782872489659537 ] ]

true

null

0.126427

0.061027

null

CO_7535655329172086473049291

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[ [ 0, 3.74815, 0 ], [ -6.3188, 0, 4.47381 ], [ 3.7852, 0, 3.29315 ] ]

[ [ 0, 0.31234, 0 ], [ -2.83273, 2.18642, 5.69793 ], [ 0.29913, 2.18642, 2.06903 ], [ 0.49886, 0.31235, 3.78329 ], [ -3.03246, 0.31235, 3.98367 ], [ -4.80412, 2.18642, 4.2397 ], [ 2.27052, 2.18642, 3.52726 ], [ -1.2668, 2.18642, 3.88348 ], [ -4.4262, 0.31235, 6.12038 ], [ -1.37339, 0.31234, 2.08736 ], [ -1.1602, 0.31234, 5.67959 ], [ 0.6258, 2.18642, 5.53005 ] ]

[ true, true, true ]

Al3Ni8Ti

A8B3C

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

[ 0.25, 0.6666666666666666, 0.08333333333333333 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_551" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4856798352062807738877481

4856798352062807738877481889918561511689138852464969258968605182481291723464442050276559366421166736568761988214772475394560694048656129967466111429733136

2025-04-16T21:23:51

DS_dtjyh96dypuu_0

1

VASP

DFT

-27.036615

[ [ 0.000001, -0.000001, -0.000001 ], [ -0.079151, -0.07915, -0.079148 ], [ 0.079161, 0.07916, -0.079151 ], [ -0.079152, 0.07916, 0.079161 ], [ 0.079161, -0.079153, 0.079162 ], [ -0.000019, -0.000016, -0.000022 ] ]

[ [ -0.008313565325493981, 1.2483018251766518e-7, 2.4966036503533035e-7 ], [ 1.2483018251766518e-7, -0.008313502910402724, 1.8724527377649775e-7 ], [ 2.4966036503533035e-7, 1.8724527377649775e-7, -0.0083136901556765 ] ]

true

null

0.137107

0.091407

null

CO_1192778343945453128383489

1192778343945453128383489650358684563806655800990271800077768080178347795540726278754296782914236742264083132997190721164766518627755143258215289448336975

1857595479554847611990702279294947744706295654725479808969370652453245654755849386713103723108929692817124505656956459345368929345197050124725451347904428

[ [ 0, 3.64727, 3.64727 ], [ 3.64727, 0, 3.64727 ], [ 3.64727, 3.64727, 0 ] ]

[ [ 1.82364, 1.82364, 1.82364 ], [ 4.56223, 4.56223, 4.56223 ], [ 2.73232, 2.73232, 4.56223 ], [ 4.56223, 2.73232, 2.73232 ], [ 2.73232, 4.56223, 2.73232 ], [ 0.00001, 0.00001, 0.00001 ] ]

[ true, true, true ]

Al5Ti

A5B

[ "Al", "Ti" ]

[ 0.8333333333333334, 0.16666666666666666 ]

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

6

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_137" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4851667520057237755540547

4851667520057237755540547180811272448481418664450614580744348984166131132984020227943002085562319691750781283888543259142911741879646349176518355487786052

2025-04-16T18:57:04

DS_dtjyh96dypuu_0

1

VASP

DFT

-88.799732

[ [ -0.00198, -0.008184, -0.009768 ], [ 0.000043, -0.000169, -0.000034 ], [ 0.001965, 0.008443, 0.00951 ], [ 0.000678, 0.001682, 0.004109 ], [ -0.000251, -0.000417, -0.001441 ], [ 0.000301, -0.000513, 0.002201 ], [ -0.000683, -0.001298, -0.004236 ], [ -0.000971, -0.001074, -0.006659 ], [ 0.001059, 0.001265, 0.006645 ], [ 0.000511, 0.003324, 0.002917 ], [ -0.000667, -0.003593, -0.003124 ], [ 0.001302, 0.010527, 0.005227 ], [ 0.000044, -0.001935, 0.001037 ], [ -0.001352, -0.008057, -0.006384 ] ]

[ [ -0.005948095781875486, 0.0000043690563881182805, 0.000011109886244072198 ], [ 0.0000043690563881182805, -0.0058610267295694145, -0.000001747622555247312 ], [ 0.000011109886244072198, -0.000001747622555247312, -0.0058816861247760885 ] ]

true

null

0.012896

0.006145

null

CO_5116430964533014340345793

5116430964533014340345793503982521944571127039599195891820240355652806778742587586136746560355374751879971347236444394529689647951163891539422299627801805

12340219545987605770083767685558628553904278003694275556721585489184325847464295151156183461613309024308518804918612757755557552976912078729348671802712212

[ [ 3.539491, -0.179094, -0.555763 ], [ -1.11869, 1.810996, 3.871041 ], [ -0.005637, -10.793016, 3.436538 ] ]

[ [ 0.01894, -10.54221, 3.45012 ], [ 0.58216, 0.2282, 3.57395 ], [ 2.25858, -1.60526, 3.26347 ], [ 0.39504, -3.338, 3.52925 ], [ 2.06975, -5.22742, 3.22548 ], [ 0.20765, -6.91993, 3.48807 ], [ 1.88233, -8.80943, 3.18424 ], [ 2.07052, 0.13444, 1.50601 ], [ 0.21256, -1.48902, 1.77093 ], [ 0.01957, -5.08043, 1.69846 ], [ 2.25794, -7.06698, 5.0151 ], [ 1.88899, -3.38784, 1.48237 ], [ 0.57936, -5.16819, 5.29226 ], [ 0.3884, -8.7597, 5.23125 ] ]

[ true, true, true ]

Ni11Ti3

A11B3

[ "Ni", "Ti" ]

[ 0.7857142857142857, 0.21428571428571427 ]

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

14

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_146", "train_1st_stage_163" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4854898900374235286223826

4854898900374235286223826716160614218764347210752975043479464769276982310618165945664758144470494700914055714325564212307597682528062909385674060722392593

2025-04-16T20:10:41

DS_dtjyh96dypuu_0

1

VASP

DFT

-56.392905

[ [ 0.039616, 0.070218, -0.0451 ], [ 0.198162, 0.097783, -0.216595 ], [ -0.197882, -0.098046, 0.216339 ], [ -0.039546, -0.070116, 0.045149 ], [ 0.019224, 0.304439, -0.052196 ], [ -0.019625, -0.304003, 0.05251 ], [ -0.181391, -0.329651, 0.216748 ], [ 0.049398, 0.086696, -0.055241 ], [ -0.049721, -0.08726, 0.05546 ], [ 0.181767, 0.329939, -0.217074 ] ]

[ [ 0.018754361791271493, -0.006110874339878522, 0.013695493814560597 ], [ -0.006110874339878522, 0.00025627636470876655, 0.009655864278106436 ], [ 0.013695493814560597, 0.009655864278106436, 0.015993555059619555 ] ]

true

null

0.434764

0.251962

null

CO_2659237587207315921026960

265923758720731592102696083273178578779930444942575815937380169351191270744926920606711816158115489482643555888089134123077379480654573745904356566932205

12855095608516541920585585388947407230660594583337631581486603904444813439439935324935354672339888946333042197935356224188677891102447544926696885892507008

[ [ 2.90088, 0.303584, 2.77516 ], [ -1.52024, -5.37102, 5.09703 ], [ 3.06023, -3.5349, -2.81217 ] ]

[ [ 5.57263, -3.09146, 0.38695 ], [ 0.10386, -3.76626, 3.25693 ], [ 1.40582, -1.40443, 1.63764 ], [ 1.89816, -5.31054, 4.4706 ], [ 1.65343, -5.55618, 1.83297 ], [ 2.91649, -3.14941, 0.24943 ], [ 3.00698, -3.24914, 3.08605 ], [ -0.25432, -6.76755, 3.9597 ], [ 3.304, -7.30906, 3.21973 ], [ 4.46381, -5.15286, 1.7715 ] ]

[ true, true, true ]

Al6Ti4

Al3Ti2

A3B2

[ "Al", "Ti" ]

[ 0.6, 0.4 ]

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

10

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_832", "train_2nd_stage_833" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4879176902668033636059465

4879176902668033636059465433642795361309772886960789300758896259292236823229753010112999416988719245869246541963330536940785936712521334279845244371432103

2025-04-16T16:32:50

DS_dtjyh96dypuu_0

1

VASP

DFT

-10.537014

[ [ -0.000013, -0.000007, -0.000011 ], [ 0.000013, 0.000007, 0.000011 ] ]

[ [ 0.00005698497831931414, 6.241509125883259e-8, 6.241509125883259e-8 ], [ 6.241509125883259e-8, 0.000054675619942737344, -0.00000193486782902381 ], [ 6.241509125883259e-8, -0.00000193486782902381, 0.000054800450125255005 ] ]

true

null

0.000018

null

CO_6251712687102964406804169

6251712687102964406804169077407277885079092808149105668663123271867273765887242177872840616652573557232191988162740211374029104186458415706320278409360256

13039155499067075964411719786721245112710127466450893492775433962757470557496735080176501959851660980593477911298669094397301407568326100330189813837199491

[ [ -0.000003, 2.044874, 2.044868 ], [ 2.891807, -0.000003, -0.000002 ], [ 0, 2.044826, -2.04482 ] ]

[ [ 2.86502, 0.02101, -0.01332 ], [ 1.41911, 2.06586, -0.01329 ] ]

[ true, true, true ]

AlNi

AB

[ "Al", "Ni" ]

[ 0.5, 0.5 ]

[ 13, 28 ]

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_299" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4890030670275989461349949

4890030670275989461349949133176478760846642574099561359601514739144429131767411613430952299455848441841457101731488282249534315667149736186954585310651639

2025-04-17T18:37:27

DS_dtjyh96dypuu_0

1

VASP

DFT

-52.533476

[ [ 0.037791, -0.002774, -0.000006 ], [ -0.015334, 0.074143, -0.000024 ], [ 0.00097, -0.074233, 0.000028 ], [ -0.028399, 0.002618, -0.000012 ], [ -0.076358, -2.2712, -0.000043 ], [ 0.088376, 1.030369, -0.000065 ], [ 0.063463, -1.03305, 0.000072 ], [ -0.07051, 2.274127, 0.00005 ] ]

[ [ 0.011134727450393215, 0.0006255240445960202, -1.8724527377649775e-7 ], [ 0.0006255240445960202, -0.03591127173686443, 0 ], [ -1.8724527377649775e-7, 0, 0.010302796699004234 ] ]

true

null

2.27522

0.854152

null

CO_1313718049654689706670377

13137180496546897066703774133473982325092354412991844547986641525902085771908824200631910291408494682790407400426375534718348497444425064914003003930358270

3739463873203527271143031824532888374246227692377640365677251768165131663395592968527008546749791562820832702552220688909086908720628307300197826064438546

[ [ 2.70915, 0, 0 ], [ 0, 9.38478, 0 ], [ 0, 0, 4.42403 ] ]

[ [ 0.00212, 0, 0 ], [ 1.39751, 7.03859, 0 ], [ 1.36498, 0.78207, 2.21201 ], [ 0.04811, 7.82065, 2.21201 ], [ 1.388, 2.34619, 0 ], [ 0.03436, 4.69239, 0 ], [ 0.00715, 3.12826, 2.21201 ], [ 1.38828, 5.47445, 2.21201 ] ]

[ 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_1st_stage_2357" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4894925619536408762588546

4894925619536408762588546552285927495141314779495736385228266075418736541352997709967453301717584337846388392137729917332414136986193784296191039969837895

2025-04-16T15:46:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-88.100443

[ [ 0.000001, -0.114215, -0.157459 ], [ 0, -0.080399, 0.024428 ], [ 0.000002, 0.228402, 0.101647 ], [ 0, 0.071009, 0.096468 ], [ 0.000003, 0.214542, -0.011883 ], [ 0.000002, 0.301858, 0.180227 ], [ -0.000001, 0.041647, -0.183207 ], [ 0, -0.249602, -0.084969 ], [ -0.000001, 0.053188, -0.085401 ], [ -0.000001, -0.100459, -0.263014 ], [ 0.000001, -0.265781, 0.51134 ], [ -0.000007, -0.100189, -0.128175 ] ]

[ [ -0.0051654729525809845, 6.241509125883259e-8, 0 ], [ 6.241509125883259e-8, -0.009099745814990238, -0.0036054077465664637 ], [ 0, -0.0036054077465664637, 0.009596882016866839 ] ]

true

null

0.576288

0.232288

null

CO_1236655926301581207709405

12366559263015812077094054515280603380626337819613636297274082663834240016527561713088025521122832706489094573079518582772919948583537238031210492165428403

7208881152742186562477163322866157277336394207723689994138194376480491380711405438903132505977381516852070298672123377861797380546598139894120994751769441

[ [ 4.07238, 0, 0 ], [ 0, 4.63419, -3.05324 ], [ 0, 6.19834, 5.72888 ] ]

[ [ 0, 10.3756, 2.43661 ], [ 2.03619, 2.72571, 0.30983 ], [ 0, 8.29824, 0.596 ], [ 0, 4.56865, 0.44675 ], [ 2.03619, 6.41195, 0.4741 ], [ 2.03619, 6.72554, 4.46801 ], [ 0, 2.42208, -1.3979 ], [ 2.03619, 4.54796, -1.54794 ], [ 0, 1.91134, 1.50031 ], [ 2.03619, 4.36336, 2.39528 ], [ 0, 6.3847, 2.57005 ], [ 2.03619, 8.57721, 2.27608 ] ]

[ 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_1076", "train_1st_stage_874" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4899017134331296627405036

4899017134331296627405036311029579807348045962503170514360127045625995215799824662623066914349100350475817541037930249615491583749037517176574686356607915

2025-04-16T17:55:48

DS_dtjyh96dypuu_0

1

VASP

DFT

-115.61654

[ [ -0.015171, 0.026457, -0.000245 ], [ 0.014821, -0.026043, 0.000256 ], [ 0.029856, -0.000079, -0.000254 ], [ 0.015472, 0.026588, 0.000263 ], [ -0.030535, -0.000124, 0.000254 ], [ -0.014701, -0.025937, -0.000251 ], [ -0.106942, 0.184479, 0.000023 ], [ 0.106293, -0.185068, -0.000004 ], [ 0.212864, -0.001172, 0.000011 ], [ 0.107051, 0.18515, -0.00004 ], [ -0.000039, 0.000232, 0.001251 ], [ -0.000045, 0.000247, -0.001214 ], [ 0.000132, 0.000454, 0.001228 ], [ 0.000247, 0.000522, -0.001284 ], [ -0.213305, -0.000759, -0.000003 ], [ -0.105998, -0.184948, 0.00001 ] ]

[ [ 0.00972995099143067, 0.0000037449054755299546, 4.36905638811828e-7 ], [ 0.0000037449054755299546, 0.009705421860565949, -5.617358213294933e-7 ], [ 4.36905638811828e-7, -5.617358213294933e-7, 0.016125875053088278 ] ]

true

null

0.21387

0.091659

null

CO_4151380657201592398353731

4151380657201592398353731742923571371047577255469028741340768389722283066217097314385770878367171034103640081011328857396475522956312528965971314104988503

3281980019335805354365835445119973900326842655715416076588334755160407730241796184006417417860289261400088990474776313424933450048129380871223219308287337

[ [ 7.49945, -0.000001, 0 ], [ -3.74973, 6.49471, 0 ], [ 0, 0, 4.80914 ] ]

[ [ -1.51169, 2.6184, 3.60685 ], [ -2.23794, 3.87631, 1.20229 ], [ 3.02351, 0, 3.60685 ], [ 1.51178, 2.6184, 1.20229 ], [ 4.47603, 0, 1.20229 ], [ 2.23804, 3.87631, 3.60685 ], [ -0.90368, 1.56531, 1.20229 ], [ -2.84595, 4.9294, 3.60685 ], [ 1.80751, 0, 1.20229 ], [ 0.90378, 1.5653, 3.60685 ], [ 0.00005, 4.32981, 0 ], [ 0.00005, 4.32981, 2.40457 ], [ 3.74977, 2.1649, 0 ], [ 3.74977, 2.1649, 2.40457 ], [ 5.69203, 0, 3.60685 ], [ 2.84604, 4.92941, 1.20229 ] ]

[ true, true, true ]

Ni6Ti10

Ni3Ti5

A5B3

[ "Ni", "Ti" ]

[ 0.375, 0.625 ]

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

16

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_591" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4903111642447297946783881

4903111642447297946783881058886887217465666379659019491937669094189292878568466080393094515736465075539899086419205865136527140373215397743115888030681911

2025-04-17T17:56:16

DS_dtjyh96dypuu_0

1

VASP

DFT

-42.757402

[ [ -0.091671, 0.158557, -0.000024 ], [ -0.091473, -0.158672, -0.000025 ], [ 0.182944, 0.000117, -0.000024 ], [ 0.140707, -0.244073, 0.000019 ], [ 0.140999, 0.243904, 0.00002 ], [ -0.281664, 0.000167, 0.00002 ], [ 0.000005, -0.000073, -0.000014 ], [ 0.000003, 0.000071, -0.000015 ], [ 0.000149, 0.000002, 0.000044 ] ]

[ [ -0.01274097982393927, -1.2483018251766518e-7, 1.2483018251766518e-7 ], [ -1.2483018251766518e-7, -0.012740480503209198, -1.2483018251766518e-7 ], [ 1.2483018251766518e-7, -1.2483018251766518e-7, 0.0004885229192828826 ] ]

true

null

0.281727

0.154963

null

CO_1294777666185072876066081

12947776661850728760660815732956616740921537982687829772539499889179009581575912394835729522650139286279965575853041327767648220589567572582069508125601374

5303189584339480569662681248275321876827007447579125986616965536393374760004774685330928991375872642428222842669951978658427993865031139263995509128859221

[ [ 3.40882, -5.90425, 0 ], [ 3.40882, 5.90425, 0 ], [ 0, 0, 2.99701 ] ]

[ [ 4.34908, 4.27567, 0 ], [ 4.34908, -4.27567, 0 ], [ 4.93713, 0, 0 ], [ 2.09572, -3.62989, 1.4985 ], [ 2.09572, 3.62989, 1.4985 ], [ 2.6262, 0, 1.4985 ], [ 3.40882, 1.96809, 0 ], [ 3.40882, -1.96809, 0 ], [ 6.81763, 0, 1.4985 ] ]

[ true, true, true ]

Al6Ni3

Al2Ni

A2B

[ "Al", "Ni" ]

[ 0.6666666666666666, 0.3333333333333333 ]

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

9

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_516" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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