colabfit/AlNiTi_CMS_2019 · Datasets at Hugging Face

PO_4763741022850718749728810

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2025-04-16T16:46:49

DS_dtjyh96dypuu_0

1

VASP

DFT

-118.004025

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true

null

0.533342

0.283242

null

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[ true, true, true ]

Ni4Ti12

NiTi3

A3B

[ "Ni", "Ti" ]

[ 0.25, 0.75 ]

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

16

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_585" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4764031144017928491030235

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2025-04-16T20:40:51

DS_dtjyh96dypuu_0

1

VASP

DFT

-40.434376

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true

null

0.01862

0.006226

null

CO_9499108146498798787456439

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[ true, true, true ]

Al9Ni

A9B

[ "Al", "Ni" ]

[ 0.9, 0.1 ]

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

10

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_402" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4770342813914803086511056

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2025-04-16T21:13:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-32.395877

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true

null

0.000004

0.000002

null

CO_9731823291172542794601560

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[ true, true, true ]

Al7Ni

A7B

[ "Al", "Ni" ]

[ 0.875, 0.125 ]

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

8

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_262" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4780248041782556697137657

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2025-04-16T17:16:57

DS_dtjyh96dypuu_0

1

VASP

DFT

-14.073945

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[ [ -0.006303175236046985, -0.0001660865578397535, 0 ], [ -0.0001660865578397535, -0.008516414372085187, 0 ], [ 0, 0, -0.008490824184669066 ] ]

true

null

0.429625

0.286417

null

CO_5761004732711111911881965

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[ [ 5.06194, -0.097283, -1.97665 ], [ 5.06194, -0.097283, 1.97665 ], [ -5.09992, -1.879, 0 ] ]

[ [ 1.42988, -2.00449, 0 ], [ 3.59409, -0.06908, 0 ], [ 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_149" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4780369897203632338972456

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2025-04-16T18:30:08

DS_dtjyh96dypuu_0

1

VASP

DFT

-21.8742

[ [ -0.000224, -0.000214, 0.000076 ], [ 0.000063, 0.000059, -0.000016 ], [ 0.000059, 0.000068, -0.000001 ], [ 0.000102, 0.000087, -0.000059 ] ]

[ [ 0.000246789270837424, 1.2483018251766518e-7, -0.000004743546935671276 ], [ 1.2483018251766518e-7, 0.0002448544030084002, -6.865660038471584e-7 ], [ -0.000004743546935671276, -6.865660038471584e-7, 0.00024610270483357686 ] ]

true

null

0.000319

0.000161

null

CO_1283966524219047800675957

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[ [ 5.01545, 3.54312, -0.01224 ], [ 3.75573, 1.76156, 1.2475 ], [ 3.75571, 1.76156, -1.27201 ], [ 2.49596, 3.54314, -0.01227 ] ]

[ true, true, true ]

AlNi3

A3B

[ "Al", "Ni" ]

[ 0.25, 0.75 ]

[ 13, 28, 28, 28 ]

4

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_181" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4782032321085537210793286

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2025-04-16T21:38:17

DS_dtjyh96dypuu_0

1

VASP

DFT

-52.880412

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true

null

0.209817

0.146773

null

CO_1103921508765319218373492

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[ [ 1.7751, 3.58901, 1.76017 ], [ 3.54944, -1.79682, -1.76567 ], [ 0.009955, 1.82435, -5.44565 ] ]

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[ true, true, true ]

AlNi7Ti

A7BC

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

[ 0.1111111111111111, 0.7777777777777778, 0.1111111111111111 ]

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

9

3

[ 1, 1, 1 ]

[ "train_1st_stage_856" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1069889983106617828654772

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2025-04-16T20:24:05

DS_dtjyh96dypuu_0

1

VASP

DFT

-40.323199

[ [ 0, -0.000131, -0.000027 ], [ 0, -0.000061, 0.000028 ], [ 0.000002, 0.354674, -0.000034 ], [ 0, -0.353655, -0.000035 ], [ 0, 0.352738, 0.000037 ], [ -0.000002, -0.353565, 0.000031 ] ]

[ [ -0.016367795946807515, 0, 0 ], [ 0, 0.0038334724900262384, 0 ], [ 0, 0, -0.015230592984071584 ] ]

true

null

0.354674

0.235805

null

CO_1188377533424275504701862

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[ true, true, true ]

Al2Ti4

AlTi2

A2B

[ "Al", "Ti" ]

[ 0.3333333333333333, 0.6666666666666666 ]

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

6

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_436" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1025271893748466104691122

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2025-04-16T21:21:56

DS_dtjyh96dypuu_0

1

VASP

DFT

-24.562074

[ [ 0, 0, -0.0001 ], [ 0, 0, 0.324724 ], [ 0.000001, 0, -0.324677 ], [ -0.000001, 0, 0.000054 ] ]

[ [ -0.0007088481914265617, 0, 0 ], [ 0, -0.0007087857763353028, 0 ], [ 0, 0, -0.008416675056253573 ] ]

true

null

0.324724

0.162389

null

CO_8425113199103285950733095

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[ [ 0, 2.12608, 4.25318 ], [ 0, 0, 5.63402 ], [ 0, 0, 2.87233 ], [ 0, 2.12608, 1.41773 ] ]

[ true, true, true ]

AlNi2Ti

A2BC

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

[ 0.25, 0.5, 0.25 ]

[ 13, 28, 28, 22 ]

4

3

[ 1, 1, 1 ]

[ "train_2nd_stage_95" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1068383274625880052181924

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2025-04-16T15:14:06

DS_dtjyh96dypuu_0

1

VASP

DFT

-94.393415

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[ [ -0.003925222674176722, 0.00030876745645744475, -1.8724527377649775e-7 ], [ 0.00030876745645744475, -0.004317626352921003, -3.744905475529955e-7 ], [ -1.8724527377649775e-7, -3.744905475529955e-7, -0.00438029110454487 ] ]

true

null

0.032258

0.018346

null

CO_2293647310640250582623132

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[ [ -0.000003, -0.000011, 4.22961 ], [ 3.92213, 2.263779, -0.000004 ], [ -2.620803, 9.069888, -0.000006 ] ]

[ [ 1.24019, 11.26513, 0.00525 ], [ 2.61205, 4.62495, 0.00526 ], [ 0.08681, 4.47035, 0.00525 ], [ -1.3925, 6.76735, 0.00525 ], [ -0.13299, 8.98345, 0.00525 ], [ -1.32693, 9.74197, 2.12007 ], [ 0.18587, 3.0756, ...

[ 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_1st_stage_286" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1069650293997973982928199

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2025-04-16T17:45:47

DS_dtjyh96dypuu_0

1

VASP

DFT

-19.690941

[ [ -0.169501, 0, 0 ], [ 0.000026, 0, 0 ], [ 0.169477, 0, 0 ], [ -0.000003, 0, 0.000001 ] ]

[ [ -0.01367445992880637, 0, 0 ], [ 0, -0.0030229501149390383, 6.241509125883259e-8 ], [ 0, 6.241509125883259e-8, -0.0030229501149390383 ] ]

true

null

0.169501

0.084752

null

CO_7492475767508524886527259

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[ [ 0, -1.98984, -1.98984 ], [ 0, -1.98984, 1.98984 ], [ -8.06537, 0, 0 ] ]

[ [ -6.06923, -1.98984, 0 ], [ -4.03269, 0, 0 ], [ -1.99614, -1.98984, 0 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Al3Ti

A3B

[ "Al", "Ti" ]

[ 0.75, 0.25 ]

[ 13, 13, 13, 22 ]

4

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_333" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1069570756551956554766104

10695707565519565547661042507975375536869132141007925761487923595688149070945468428877322625861048957487116791379771386228641620702577110947475668258905599

2025-04-16T21:30:02

DS_dtjyh96dypuu_0

1

VASP

DFT

-117.676634

[ [ 0.004567, -0.006553, 0.027378 ], [ 0.004552, -0.006553, -0.027673 ], [ -0.010312, 0.008675, 0.000146 ], [ -0.006107, 0.013019, -0.000126 ], [ 0.002999, -0.004346, 0.000452 ], [ 0.002875, -0.003968, -0.00048 ], [ -0...

[ [ -0.007858247234760798, -0.00007227667567772812, 0.0000011234716426589865 ], [ -0.00007227667567772812, -0.007627561057468153, -0.00000193486782902381 ], [ 0.0000011234716426589865, -0.00000193486782902381, -0.05007338077367607 ] ]

true

null

0.34006

0.130818

null

CO_3357859819215693013946339

3357859819215693013946339615472006073618478019072242007367724693524058997698859313768401886056457410000965461955564088849085553043924863374547321602210286

9110817071847459267467322352276167009596247188654649749924879578035373535405958027117928598092905388608779937085200639682304605794449869342841757979139722

[ [ 5.57846, 0.000762, 0.000001 ], [ -2.78597, 4.8291, 0.000001 ], [ 0, 0, 8.95677 ] ]

[ [ 5.57672, 0.00325, 8.95123 ], [ 5.57672, 0.00325, 4.48398 ], [ 0.00356, 3.21737, 2.23917 ], [ 2.79233, 1.60783, 6.71759 ], [ 4.00765, 2.7221, 8.95654 ], [ 4.00764, 2.7221, 4.47861 ], [ -0.33254, 1.59595, 6.7...

[ true, true, true ]

Ni4Ti12

NiTi3

A3B

[ "Ni", "Ti" ]

[ 0.25, 0.75 ]

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

16

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_557" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1068668640946914803898812

10686686409469148038988128919653122539540486415834730194625955059159025207691153593534414476728019721087725592954998611924132380502374589334447737268357433

2025-04-16T21:28:46

DS_dtjyh96dypuu_0

1

VASP

DFT

-83.392602

[ [ 0.00001, 0.000117, -0.000115 ], [ -0.000418, -0.050047, 0.050093 ], [ -0.000338, 0.343721, -0.343661 ], [ 0.000644, -0.229602, 0.229502 ], [ 0.000191, -0.126318, 0.126803 ], [ -0.000123, -0.009846, 0.009861 ], [ 0....

[ [ 0.01632479194893018, 0.00009293607088440171, 0.00009125086342041323 ], [ 0.00009293607088440171, 0.0038038877367695518, -0.009000380989706177 ], [ 0.00009125086342041323, -0.009000380989706177, 0.003743657173704778 ] ]

true

null

0.487429

0.195599

null

CO_9854944472904086511770814

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2231611232460183969700914738467910970458324242355124004482482288929637043855410078999308501584341471123409082522490065327703077416747504295476808606492714

[ [ -0.000161, 2.02906, 2.02988 ], [ 4.04975, -0.00029, 0.00061 ], [ 2.02723, 12.1627, -10.1287 ] ]

[ [ 2.02723, 12.16273, -10.12866 ], [ 2.02502, 1.93374, 0.09627 ], [ 4.05002, 3.94842, 0.11161 ], [ 2.02546, 3.99873, -1.96791 ], [ 4.05047, 6.0484, -1.98753 ], [ 2.0259, 6.07142, -4.03977 ], [ 4.05092, 8.12009, ...

[ true, true, true ]

NiTi10

A10B

[ "Ni", "Ti" ]

[ 0.09090909090909091, 0.9090909090909091 ]

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

11

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_462" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1069057151060060112840586

10690571510600601128405866509865355662411312161512137647154905755853085319015391079138338804134038764655375857584095170613061261902388895716954071552558079

2025-04-16T15:09:27

DS_dtjyh96dypuu_0

1

VASP

DFT

-10.754854

[ [ 0.000001, 0, 0.000053 ], [ -0.000001, 0, -0.000053 ] ]

[ [ 0.0006423761192359048, -1.8724527377649775e-7, 0 ], [ -1.8724527377649775e-7, 0.0006425633645096814, 0 ], [ 0, 0, -0.0060193114010018145 ] ]

true

null

0.000053

null

CO_1280360168701405210944567

12803601687014052109445671925849424904673010209079048590559450520081933222372827388810829065334470508740865814402685477707614876734059443992282236950067206

[ [ 2.5004, 0, 0 ], [ 1.2502, 2.16541, 0 ], [ 0, 0, 3.96279 ] ]

[ [ 0, 0, 0 ], [ 1.2502, 0.7218, 1.9814 ] ]

[ true, true, true ]

Ni2

Ni

A

[ "Ni" ]

[ 1 ]

[ 28, 28 ]

2

1

3

[ 1, 1, 1 ]

[ "train_2nd_stage_284" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1025343305934365089792608

10253433059343650897926085776065980918931731294728876689469935837334180737675503154051632449093270697451731897853091386668821533324406277656442407198429541

2025-04-16T21:21:56

DS_dtjyh96dypuu_0

1

VASP

DFT

-82.571771

[ [ 0.001018, -0.002553, 0.000004 ], [ -0.000479, 0.001169, -0.000004 ], [ 0.002141, -0.004442, -0.000018 ], [ -0.002452, 0.005786, 0.000012 ], [ 0.000215, -0.000428, 0.000011 ], [ -0.001372, 0.003368, -0.000006 ], [ 0...

[ [ 0.00011771486211415824, 0.00010648014568756837, -1.2483018251766518e-7 ], [ 0.00010648014568756837, -0.0000722142605864693, 6.241509125883259e-8 ], [ -1.2483018251766518e-7, 6.241509125883259e-8, -0.0001456144079068564 ] ]

true

null

0.009766

0.003709

null

CO_8574823520878470829543251

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3629978331246558769738457848463469256441843958664259930053969892569949652688596558763686461040447618219447531898151157620723721830799427158238658059923491

[ [ 0, -0.000001, 3.924139 ], [ 3.710425, 1.579685, 0.000001 ], [ -3.726197, 13.900647, 0.000002 ] ]

[ [ 3.39865, 1.46009, 0.00096 ], [ 1.81581, 5.17776, 0.00096 ], [ 0.21196, 8.94549, 0.00096 ], [ -1.3625, 12.64298, 0.00095 ], [ 1.53871, 0.68056, 1.96302 ], [ -0.04415, 4.39825, 1.96303 ], [ 0.99083, 7.11598, ...

[ true, true, true ]

Al8Ti6

Al4Ti3

A4B3

[ "Al", "Ti" ]

[ 0.5714285714285714, 0.42857142857142855 ]

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

14

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_364" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1025765488259893675823033

10257654882598936758230338810991067576390926202345844360167032984365844233571151278962274090613665041273509211672141312297481057245016410401821828474885952

2025-04-16T18:09:37

DS_dtjyh96dypuu_0

1

VASP

DFT

8.878816

[ [ 4.397979, 10.626767, 18.831055 ], [ -3.006358, -3.390831, 0.351293 ], [ 4.434532, 2.984068, -15.990789 ], [ 2.452067, 0.008316, -2.701652 ], [ -5.054683, -10.505838, 21.723709 ], [ -1.124979, -1.223044, 0.907955 ], [ ...

[ [ 1.1182070545414864, 0.2194140742263913, 0.01979507102292127 ], [ 0.2194140742263913, 1.3720793147651453, 0.02479826473822929 ], [ 0.01979507102292127, 0.02479826473822929, 1.5289185775141725 ] ]

true

null

91.443726

24.388342

null

CO_7001973865559809048044944

7001973865559809048044944762627371402191298616721782344583374626231910998180053288151691149436201366471995581123335423451633117087579830986014066123107747

7951439314369088515683832239795489645032613595376977985700577077220893251153969251978057327811533991685423799725819559506524690589059224795765876865993174

[ [ 3.21625, 1.92709, 0.347963 ], [ 0.070826, 3.77597, 0.283518 ], [ 0.067416, 0.111638, 7.07936 ] ]

[ [ 0.14928, 3.23519, 7.08473 ], [ 2.77547, 4.17142, 4.1395 ], [ 0.80532, 0.78453, 2.05786 ], [ 1.93712, 2.73084, 2.02098 ], [ 0.55021, 0.40673, 3.4744 ], [ 1.15696, 1.38384, 0.38438 ], [ 1.63125, 2.19029, 3.57...

[ 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_1486", "train_1st_stage_1286", "train_1st_stage_1686", "train_1st_stage_1886" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4508497037284676846112047

4508497037284676846112047695302205462417710551737358886538364893365822851721601062780274506859775605168343701130022452886557643264451872145065750858473905

2025-04-16T21:13:40

DS_dtjyh96dypuu_0

1

VASP

DFT

-20.777241

[ [ -0.000189, -0.000191, -0.000189 ], [ -0.000029, -0.000025, 0.000241 ], [ -0.000024, 0.000242, -0.000031 ], [ 0.000241, -0.000026, -0.000021 ] ]

[ [ 0.15296884052497592, -6.241509125883259e-8, 6.241509125883259e-8 ], [ -6.241509125883259e-8, 0.15299193410874168, 6.241509125883259e-8 ], [ 6.241509125883259e-8, 6.241509125883259e-8, 0.15293744573407272 ] ]

true

null

0.000329

0.000265

null

CO_1050915724898312790226754

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[ [ 4.03437, 0, 0 ], [ 0, 4.03437, 0 ], [ 0, 0, 4.03437 ] ]

[ [ 0, 0, 0 ], [ 0, 0, 2.01718 ], [ 0, 2.01718, 0 ], [ 2.01718, 0, 0 ] ]

[ true, true, true ]

NiTi3

A3B

[ "Ni", "Ti" ]

[ 0.25, 0.75 ]

[ 28, 22, 22, 22 ]

4

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2195" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4506473968850577597198174

450647396885057759719817432157595427798589919004610555678761703875817100131005362531812892138853054105220001132697752924066829145668383534916790483124237

2025-04-16T17:54:59

DS_dtjyh96dypuu_0

1

VASP

DFT

-37.263903

[ [ 0.000448, 0.000296, 0.000215 ], [ 0.587382, 0.324819, 0.089355 ], [ -0.587713, -0.32581, -0.089608 ], [ 0.321157, -0.64298, 0.010031 ], [ -0.321274, 0.643675, -0.009994 ] ]

[ [ -0.013970057801008202, 0.00018799425487160372, -0.008097359449373386 ], [ 0.00018799425487160372, -0.014695383576527096, -0.0046788849011271255 ], [ -0.008097359449373386, -0.0046788849011271255, -0.021590690783346626 ] ]

true

null

0.719468

0.558781

null

CO_5927260141829426465899357

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4565048413095634500945190157610248484723596162997067037348754257039658966666240403972195595211658852851182808912574238321866273877749291509135133139987928

[ [ 7.17105, -0.017965, 0.251655 ], [ -0.016792, 7.09989, 0.247586 ], [ 3.44116, 3.44387, 1.72077 ] ]

[ [ 0, 0, 0 ], [ 9.01957, 7.5605, 2.02087 ], [ 1.57585, 2.96529, 0.19914 ], [ 7.60518, 5.01668, 1.91899 ], [ 2.99024, 5.50911, 0.30102 ] ]

[ true, true, true ]

NiTi4

A4B

[ "Ni", "Ti" ]

[ 0.2, 0.8 ]

[ 28, 22, 22, 22, 22 ]

5

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_85" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4517453569655681539780791

4517453569655681539780791671889083235723379677959611200839416709059856932572395158851377650991516141681548858691124942001205624627747494471977534076717251

2025-04-16T19:06:05

DS_dtjyh96dypuu_0

1

VASP

DFT

-74.083821

[ [ 0.000049, -0.009519, 0.07026 ], [ -0.000049, -0.008496, -0.071108 ], [ -0.000048, 0.008274, -0.070729 ], [ 0.00005, 0.008601, 0.070965 ], [ 0.000038, 0.200329, 0.139038 ], [ -0.000036, 0.200643, -0.139434 ], [ -0.0...

[ [ -0.019349364856241946, 1.2483018251766518e-7, 1.2483018251766518e-7 ], [ 1.2483018251766518e-7, 0.017433845705508377, -0.000004556301661894778 ], [ 1.2483018251766518e-7, -0.000004556301661894778, -0.019858422340548985 ] ]

true

null

0.244335

0.11796

null

CO_1105910789795003541740586

11059107897950035417405866087014158454441003469015138685162920626341583203560366237153196380136922853842430135043787765883586184835962055999714027620422892

2725814358945636884568731508445948857701087329587279850804084901768024841908373332303383332091073775828533622027946254127139476631948924459151118384539889

[ [ 4.04251, 0, 0 ], [ 0, 7.49648, 0 ], [ 0, 0, 5.55108 ] ]

[ [ 3.03188, 3.21113, 0.97302 ], [ 1.01063, 6.95937, 1.80252 ], [ 1.01063, 4.28535, 4.57806 ], [ 3.03188, 0.53712, 3.74856 ], [ 3.03188, 0.7285, 1.24544 ], [ 1.01063, 4.47674, 1.53009 ], [ 1.01063, 6.76797, 4.3...

[ 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_555" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_4520700779716809696027155

4520700779716809696027155832016747463827822128638877365961133675504215418590186919740597962693411339200201017913062650417155403918787757455767582784022232

2025-04-16T17:50:49

DS_dtjyh96dypuu_0

1

VASP

DFT

-44.976382

[ [ -0.000041, -0.000035, -0.000372 ], [ 0.000038, 0.000036, -0.00037 ], [ -0.00002, 0.000002, -0.00037 ], [ 0.000047, 0.000004, 0.374361 ], [ 0.000006, 0.000002, -0.373208 ], [ -0.000009, -0.000011, 0.000022 ], [ -0.0...

[ [ 0.01145036056688913, -0.0000013107169164354842, 1.2483018251766518e-7 ], [ -0.0000013107169164354842, 0.011449611585794025, 6.241509125883259e-8 ], [ 1.2483018251766518e-7, 6.241509125883259e-8, -0.011717871648024488 ] ]

true

null

0.374361

0.106969

null

CO_7883935325269750800132580

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10848912729231538534929624432862483994672571944750340357104157020030786379523555495638007228592356684654428182096991147728147080013454167955558435985832325

[ [ 5.23375, 0, 0 ], [ -2.61688, 4.53256, 0 ], [ 0, 0, 4.85377 ] ]

[ [ 0, 4.53254, 0 ], [ -1.30842, 2.26629, 0 ], [ 1.30842, 2.26629, 0 ], [ 0, 0, 1.27713 ], [ 0, 0, 3.57664 ], [ 0, 3.02171, 2.42689 ], [ 2.61688, 1.51085, 2.42689 ] ]

[ true, true, true ]

Al3Ti4

A4B3

[ "Al", "Ti" ]

[ 0.42857142857142855, 0.5714285714285714 ]

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

7

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_613" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1070730641055242957744841

10707306410552429577448414095677938008661963095260960564180434155869350424793264557914411821878152761020745722273666715243189535286963033889272555427283538

2025-04-16T20:43:06

DS_dtjyh96dypuu_0

1

VASP

DFT

-35.152804

[ [ 0.000024, 0.000012, 0.000012 ], [ 0.000012, 0.000024, 0.000011 ], [ 0.000012, 0.000012, 0.000024 ], [ -0.000075, 0.000032, 0.000033 ], [ 0.000033, -0.000075, 0.000032 ], [ 0.000033, 0.000033, -0.000076 ], [ -0.0000...

[ [ -0.0034145423974969538, -2.4966036503533035e-7, -2.4966036503533035e-7 ], [ -2.4966036503533035e-7, -0.003414355152223177, -1.2483018251766518e-7 ], [ -2.4966036503533035e-7, -1.2483018251766518e-7, -0.003414355152223177 ] ]

true

null

0.000089

0.000054

null

CO_5040936701220773888998030

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[ [ 0, 4.01162, 4.01162 ], [ 4.01162, 0, 4.01162 ], [ 4.01162, 4.01162, 0 ] ]

[ [ 8.02323, 6.01742, 6.01742 ], [ 6.01742, 8.02323, 6.01742 ], [ 6.01742, 6.01742, 8.02323 ], [ 4.01162, 6.01742, 6.01742 ], [ 6.01742, 4.01162, 6.01742 ], [ 6.01742, 6.01742, 4.01162 ], [ 4.01162, 4.01162, 4....

[ true, true, true ]

Al7Ti

A7B

[ "Al", "Ti" ]

[ 0.875, 0.125 ]

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

8

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_398" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1026171769110547009561157

10261717691105470095611570749271077028861230579700441560186353269709700068666202984268183040441835723138557513223465692576952796897233642836128474338862812

2025-04-16T21:23:51

DS_dtjyh96dypuu_0

1

VASP

DFT

-45.623064

[ [ -0.000001, -0.000049, -1.911325 ], [ -0.00001, 0.000094, 1.911042 ], [ 0.000006, -0.000007, 1.809564 ], [ 0.000009, 0.000022, -1.809682 ], [ 0.000056, 0.000046, -0.000096 ], [ 0.000072, 0.000088, 0.000188 ], [ -0.0...

[ [ 0.07841544956339934, 9.362263688824887e-7, -6.241509125883259e-8 ], [ 9.362263688824887e-7, 0.1090934655585757, -0.000008613282593718895 ], [ -6.241509125883259e-8, -0.000008613282593718895, 0.016684178044398534 ] ]

true

null

1.911325

1.388375

null

CO_2348580429716049077182462

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

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

[ true, true, true ]

Al2Ni2Ti4

AlNiTi2

A2BC

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

[ 0.25, 0.25, 0.5 ]

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

8

3

[ 1, 1, 1 ]

[ "train_1st_stage_2329" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1070865917434826341836259

10708659174348263418362590418276185166854861554443106893609400571776891677392776466511141361187163680434975680791574787098171009813384202519862656831957416

2025-04-16T15:09:29

DS_dtjyh96dypuu_0

1

VASP

DFT

-10.307542

[ [ -0.027637, -0.02385, 0.248657 ], [ -5.461821, -2.531759, 42.416532 ], [ -0.208738, -0.183523, 5.412971 ], [ -0.087703, 0.018158, -0.319397 ], [ 5.786129, 2.902141, -54.326485 ], [ -0.158111, -0.179525, 7.095613 ], [ ...

[ [ 3.972593793574347, 0.045567822580974714, 0.08568693252523586 ], [ 0.045567822580974714, 3.968302007069207, 0.08195725633197307 ], [ 0.08568693252523586, 0.08195725633197307, -0.5144858496240017 ] ]

true

null

54.710773

10.091625

null

CO_5745277990971198254230276

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[ [ 2.13347, 0.001873, 0.053967 ], [ -1.05442, 1.83985, 0.012822 ], [ 0.00003, -0.000046, 27.6753 ] ]

[ [ 0.05241, 0.00175, 0.45748 ], [ -0.98844, 1.83738, 4.90402 ], [ 0.04837, 0.01054, 8.71263 ], [ -0.95863, 1.83766, 18.0893 ], [ 1.00974, 0.60553, 4.08669 ], [ 1.05343, 1.83879, 12.9972 ], [ 2.13059, 0.00563, ...

[ true, true, true ]

Al5Ni3Ti4

A5B4C3

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

[ 0.4166666666666667, 0.25, 0.3333333333333333 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1919", "train_1st_stage_1719", "train_1st_stage_1319", "train_1st_stage_1519" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1072816537225795718195499

10728165372257957181954996623193650986572423190606182013333946111469376166491875707216859902919643781858670336716737058045411858341308227047785947610270314

2025-04-16T15:41:55

DS_dtjyh96dypuu_0

1

VASP

DFT

-23.36969

[ [ -0.054955, 0.000009, -0.000027 ], [ -0.028974, -0.00003, 0.000028 ], [ -0.079148, 0.000044, -0.000013 ], [ 0.163078, -0.000023, 0.000012 ] ]

[ [ -0.011293885933103237, 8.113961863648235e-7, 4.993207300706607e-7 ], [ 8.113961863648235e-7, -0.011290765178540297, -0.0001617175014516352 ], [ 4.993207300706607e-7, -0.0001617175014516352, -0.011136100582400908 ] ]

true

null

0.163078

0.081539

null

CO_3616827793573353314093287

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[ [ 3.23069, -3.23069, 0 ], [ 0, 3.23069, -3.23069 ], [ 3.23069, 3.23069, 0 ] ]

[ [ 0.03144, 0, 0 ], [ 1.66382, 1.61535, -1.61535 ], [ 3.27985, 0, 0 ], [ 4.84901, 1.61535, -1.61535 ] ]

[ true, true, true ]

Al2Ti2

AlTi

AB

[ "Al", "Ti" ]

[ 0.5, 0.5 ]

[ 13, 13, 22, 22 ]

4

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2191" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1026307691549021201473920

1026307691549021201473920708542917246226531575349994240517314917025710154738775051153718477064248296173821920110769834184235577996981631991116655041381152

2025-04-16T18:21:33

DS_dtjyh96dypuu_0

1

VASP

DFT

-56.879806

[ [ 3.985693, -1.326974, 0.348 ], [ -1.547097, -0.117166, -0.800936 ], [ 40.32368, -4.885044, -2.833634 ], [ -3.228307, 0.376682, -0.319333 ], [ -0.18734, -0.368855, -0.312456 ], [ 1.033814, 0.104201, 0.9403 ], [ 0.223...

[ [ 0.3871146863260982, -0.06911853447512245, -0.024102710961240857 ], [ -0.06911853447512245, 0.07079406759996583, 0.008921488314355012 ], [ -0.024102710961240857, 0.008921488314355012, 0.03411596405189537 ] ]

true

null

42.732211

8.401307

null

CO_1257766003466800298994563

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[ [ 0.030874, 4.55294, -0.028098 ], [ -5.23185, -0.012694, 4.33458 ], [ 2.57261, 0.000543, 4.47915 ] ]

[ [ 2.13302, 0.03686, 4.46593 ], [ -2.46337, 4.47542, 4.44962 ], [ -3.07937, 2.75249, 6.65632 ], [ 0.05885, 0.14606, 4.39903 ], [ -3.81878, 2.16533, 4.35873 ], [ 1.29419, 2.22298, 4.45339 ], [ -1.33059, 2.43935, ...

[ true, true, true ]

Al3Ni5Ti4

A5B4C3

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

[ 0.25, 0.4166666666666667, 0.3333333333333333 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1627", "train_1st_stage_1427", "train_1st_stage_1227", "train_1st_stage_1827" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5001868714015731588413440

5001868714015731588413440359789481502945273860603380764505314880058677585454251973328565392449946623014630841947408517582259837922495554880475058685007330

2025-04-16T17:55:48

DS_dtjyh96dypuu_0

1

VASP

DFT

-58.509911

[ [ 0.000175, 4.111869, 2.224487 ], [ -0.00015, -4.112184, -2.22424 ], [ 0.000164, -4.11216, 2.224532 ], [ -0.000143, 4.111995, -2.224345 ], [ -0.000077, -0.391067, 0.196641 ], [ 0.000083, 0.39089, -0.196753 ], [ -0.00...

[ [ 0.15271818151848043, -2.4966036503533035e-7, 0.0000026214338328709683 ], [ -2.4966036503533035e-7, -0.07232448563763239, -6.865660038471584e-7 ], [ 0.0000026214338328709683, -6.865660038471584e-7, 0.2806754225233044 ] ]

true

null

4.675297

2.784803

null

CO_7489654302650098405766921

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[ [ 5.0102, 0, 0 ], [ 0, 5.12609, 0 ], [ 0, 0, 6.94474 ] ]

[ [ 3.75765, 0.65306, 0.16945 ], [ 1.25255, 4.47303, 6.77529 ], [ 3.75765, 4.47303, 3.64182 ], [ 1.25255, 0.65306, 3.30292 ], [ 3.75765, 1.86436, 2.77373 ], [ 1.25255, 3.26173, 4.17101 ], [ 3.75765, 3.26173, 6....

[ true, true, true ]

Al4Ni4Ti4

AlNiTi

ABC

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

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_2254" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5022128711617586241563560

5022128711617586241563560201929612921795337635364170039459370306725388962379753540908427358115187066890125074714161356164125870057354483307926266800154086

2025-04-16T17:06:23

DS_dtjyh96dypuu_0

1

VASP

DFT

-56.329992

[ [ 0.329468, -0.78744, 1.529674 ], [ -39.305193, -1.371257, -0.152324 ], [ -0.127726, -0.455839, -0.650263 ], [ -0.463342, 0.150887, -0.557605 ], [ 0.179329, 0.018668, 0.612147 ], [ -0.191452, -0.12926, -0.108715 ], [ ...

[ [ 0.3265136896947036, 0.024799076134415655, 0.0027839627305089685 ], [ 0.024799076134415655, -0.008804772093700994, 0.0008412305999865456 ], [ 0.0027839627305089685, 0.0008412305999865456, -0.05161690598050699 ] ]

true

null

39.650598

7.333362

null

CO_1123544184140560411371458

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[ [ 2.50036, 0.078433, 4.36635 ], [ -1.29853, 6.77587, -0.004283 ], [ -2.49904, -0.086991, 4.36965 ] ]

[ [ 0.02604, 0.12837, 8.28981 ], [ 0.49051, 2.81985, 2.244 ], [ 0.06291, 0.11529, 4.48749 ], [ -1.21108, 2.22979, 4.3157 ], [ 1.2163, 2.33278, 4.45556 ], [ 0.0931, 4.59389, 4.41016 ], [ -2.50203, 4.4492, 4.5192...

[ true, true, true ]

Al2Ni8Ti2

AlNi4Ti

A4BC

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

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1762", "train_1st_stage_1962", "train_1st_stage_1562", "train_1st_stage_1362" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5027867040661472878197725

5027867040661472878197725292591737284287277644893905316848364441173626109229890601599318746228472661386032540482660781542542945521037451962198210467590056

2025-04-16T18:57:04

DS_dtjyh96dypuu_0

1

VASP

DFT

-46.224472

[ [ -0.006378, 0.003906, -0.006723 ], [ -0.000425, -0.008704, 0.018964 ], [ -0.026046, 0.000912, 0.075938 ], [ 0.011541, -0.456707, -0.019249 ], [ 0.457478, -0.005179, 0.05336 ], [ -0.454755, 0.005916, -0.074162 ], [ 0...

[ [ 0.013129638597208022, 0.00014005946478482033, 0.0005688511417330001 ], [ 0.00014005946478482033, 0.012912933400357355, 0.0005963137818868865 ], [ 0.0005688511417330001, 0.0005963137818868865, 0.0027492599397690573 ] ]

true

null

0.460801

0.248843

null

CO_8159752003631013348437008

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[ [ 3.67438, -0.020952, 3.38883 ], [ 0.352626, 4.06669, -2.88744 ], [ -0.36576, 4.06757, 2.86739 ] ]

[ [ -0.31159, 4.0641, 2.81999 ], [ 0.05444, 4.06496, -0.04726 ], [ 1.73022, 6.09542, 2.91244 ], [ 1.88474, 0.22749, 1.68601 ], [ 3.66915, 2.01639, 1.91475 ], [ 0.10622, 2.02496, 1.46131 ], [ 1.88776, 3.82235, 1...

[ 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_2nd_stage_958" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5028149799570086601572465

5028149799570086601572465955527442782500337377898447858871945541138953581828124222982909025005973888564909086171394422088669163441899502384217932452417414

2025-04-16T15:23:10

DS_dtjyh96dypuu_0

1

VASP

DFT

-70.941964

[ [ 0.001142, 0.009475, -0.0014 ], [ -0.00005, 0.009049, -0.000388 ], [ -0.001273, -0.009761, 0.000573 ], [ -0.000132, -0.009463, -0.000341 ], [ 0.00142, 0.071071, -0.000832 ], [ -0.0014, -0.069689, 0.001597 ], [ -0.00...

[ [ -0.0005352094075444894, 0.00002677607415003918, -0.00009012739177775424 ], [ 0.00002677607415003918, -0.03434477777645025, 0.000015416527540931647 ], [ -0.00009012739177775424, 0.000015416527540931647, -0.000578587895969378 ] ]

true

null

0.07109

0.026831

null

CO_7491246478755700875739380

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2625330788619483067285532844772311726706040585976069051137106016679976135135200974266864246791881657203393988903811187309924122646333863887844167548001136

[ [ -0.002711, 5.19555, -0.003576 ], [ -5.56562, 0.000162, 4.46453 ], [ 2.57759, 0.003564, 3.21331 ] ]

[ [ 1.70747, 4.73628, 3.04259 ], [ -2.36414, 4.73459, 3.6682 ], [ -4.21847, 3.06138, 5.15753 ], [ -0.14687, 3.06308, 4.53192 ], [ -0.14551, 0.46676, 4.53371 ], [ 1.70883, 2.13705, 3.04438 ], [ -2.36278, 2.13536, ...

[ 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_2nd_stage_712" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5025112418000763653289265

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2025-04-16T18:15:45

DS_dtjyh96dypuu_0

1

VASP

DFT

-71.244715

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[ [ -0.0003270550781962827, -0.011074871377875993, -6.241509125883259e-8 ], [ -0.011074871377875993, 0.012460174328365783, 0 ], [ -6.241509125883259e-8, 0, -0.006718485253283256 ] ]

true

null

0.422756

0.102881

null

CO_5997194062793393230110856

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[ [ 0, 0, 4.15626 ], [ 3.59943, 2.07813, 0 ], [ -4.29444, 7.43818, 0 ] ]

[ [ 3.29947, 1.90495, 0 ], [ 1.8502, 4.41517, 0 ], [ 0.45431, 6.83292, 0 ], [ 0.80366, 2.07156, 0 ], [ -0.64747, 4.58497, 0 ], [ -2.09859, 7.09839, 0 ], [ -2.79467, 8.30407, 2.07813 ], [ 2.60339, 3....

[ true, true, true ]

Al3Ni7Ti2

A7B3C2

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

[ 0.25, 0.5833333333333334, 0.16666666666666666 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_911" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_5002800504246052179275796

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2025-04-16T20:43:06

DS_dtjyh96dypuu_0

1

VASP

DFT

-86.340789

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[ [ 0.05204226482743593, 2.4966036503533035e-7, 0.000004868377118188941 ], [ 2.4966036503533035e-7, 0.1047394512074508, 0 ], [ 0.000004868377118188941, 0, 0.050112515035895346 ] ]

true

null

1.085353

0.702959

null

CO_6275108442484816095717731

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[ [ 0, 2.7294, 0 ], [ 9.16265, 0, 0.000017 ], [ 0.000015, 0, -6.58303 ] ]

[ [ 0.2185, 0, -6.58302 ], [ 3.08615, 0, -3.29151 ], [ 5.9538, 0, 0 ], [ 3.08615, 0, 0 ], [ 1.54516, 1.3647, -1.7118 ], [ 4.62714, 1.3647, -4.87122 ], [ 7.66747, 1.3647, -1.38721 ], [ 8.94438, 0, ...

[ true, true, true ]

Ni4Ti8

NiTi2

A2B

[ "Ni", "Ti" ]

[ 0.3333333333333333, 0.6666666666666666 ]

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

12

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_857" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1073962756480250249120477

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2025-04-16T16:30:10

DS_dtjyh96dypuu_0

1

VASP

DFT

-79.817859

[ [ -0.208461, 0.110548, 0.100842 ], [ 0.196051, -0.08275, 0.182688 ], [ 0.07614, -0.040206, -0.036814 ], [ -0.040559, -0.130795, 0.074209 ], [ 0.210709, -0.111654, -0.101823 ], [ -0.254764, 0.135002, 0.12294 ], [ 0.00...

[ [ -0.006458526398190219, 0.00870977632480505, 0.0016452618055828269 ], [ 0.00870977632480505, 0.007082177990048474, -0.002761306052382012 ], [ 0.0016452618055828269, -0.002761306052382012, -0.0054412852408537654 ] ]

true

null

0.412856

0.246129

null

CO_9123525558447271177863432

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[ [ 3.87483, -2.11249, 0.542982 ], [ -4.64316, -7.23917, -1.67124 ], [ -1.49948, 0.913242, -4.10545 ] ]

[ [ 0.05672, -0.03006, -0.02743 ], [ -2.77169, -5.7655, -2.72504 ], [ -1.06349, -4.22686, -3.8583 ], [ -1.55221, -1.57282, -1.56052 ], [ -4.36057, -7.32953, -4.22271 ], [ 0.75631, -5.25044, -2.32252 ], [ -1.25791, ...

[ 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_734" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1027497257689329855045032

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2025-04-16T21:38:17

DS_dtjyh96dypuu_0

1

VASP

DFT

-70.352761

[ [ -0.209463, -0.072896, 0.077431 ], [ 0.33941, 0.094167, -0.098729 ], [ 0.195497, -0.136819, 0.137909 ], [ -0.005499, -0.046572, 0.046678 ], [ -1.517716, -0.384553, 0.350076 ], [ -1.062059, 0.765654, -0.765082 ], [ 0...

[ [ 0.08405434098317857, -0.0022728455481903884, 0.0022068727967298023 ], [ -0.0022728455481903884, 0.08730142369082808, 0.006646208577605528 ], [ 0.0022068727967298023, 0.006646208577605528, 0.08720180920517899 ] ]

true

null

1.703086

1.03942

null

CO_1154248857114482867901194

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[ [ -0.013106, 1.87547, 1.88399 ], [ -2.03853, 3.74765, -5.61942 ], [ -7.78047, 0.100582, -0.156907 ] ]

[ [ -9.80751, 3.8469, -5.76885 ], [ -3.91586, 1.91708, -1.94219 ], [ -1.98638, 1.93202, -0.06115 ], [ -5.82347, 1.93169, -0.09042 ], [ -1.93626, 3.71447, -1.83496 ], [ -7.76041, 3.80139, -3.83319 ], [ -3.84201, 0.0...

[ true, true, true ]

Ni3Ti7

A7B3

[ "Ni", "Ti" ]

[ 0.3, 0.7 ]

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

10

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2199" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1073274031022746073682015

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2025-04-16T21:13:40

DS_dtjyh96dypuu_0

1

VASP

DFT

-50.63929

[ [ -3.82856, 31.034303, 7.961066 ], [ 1.336695, 1.179194, 0.048145 ], [ -1.436559, -0.253238, 1.101294 ], [ -0.281035, 3.714988, 3.545933 ], [ -0.600863, -2.537503, -1.398327 ], [ -0.755402, 1.533809, -0.648423 ], [ -...

[ [ 0.18423942539656363, -0.09692408314038482, -0.016633933895935177 ], [ -0.09692408314038482, 0.42933350235539774, 0.05390067416966767 ], [ -0.016633933895935177, 0.05390067416966767, 0.23496342108152177 ] ]

true

null

32.267079

7.725049

null

CO_4089676146594172450819846

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[ [ 0.139793, 4.29038, -0.264956 ], [ -5.69208, -0.075952, 4.24641 ], [ 3.27075, -0.07912, 3.75637 ] ]

[ [ 2.17659, 2.89304, 3.64769 ], [ 0.3266, 0.56891, 3.99485 ], [ -2.01952, 0.11026, 4.20054 ], [ -4.5625, 0.4151, 5.28125 ], [ -1.21626, 1.01246, 2.01112 ], [ -2.38049, 2.31138, 5.73914 ], [ -3.92083, 3.08182, ...

[ true, true, true ]

Al6Ni3Ti3

Al2NiTi

A2BC

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

[ 0.5, 0.25, 0.25 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1752", "train_1st_stage_1952", "train_1st_stage_1552", "train_1st_stage_1352" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1074167543934729229916388

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2025-04-16T21:37:22

DS_dtjyh96dypuu_0

1

VASP

DFT

-63.409896

[ [ 0.004731, -0.038151, 0.000385 ], [ 0.044978, 0.008927, -0.044784 ], [ -0.044816, -0.009014, 0.044589 ], [ -0.004987, 0.038624, -0.000274 ], [ -0.000208, -0.000285, 0.00053 ], [ -0.083871, -0.052725, 0.091388 ], [ -...

[ [ -0.0022787125667687188, 0.0002208870079650085, 0.005185258536510034 ], [ 0.0002208870079650085, 0.004347023860903913, -0.00044807794014715914 ], [ 0.005185258536510034, -0.00044807794014715914, -0.0020386641257872486 ] ]

true

null

0.135819

0.069402

null

CO_3846577283633574896089791

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[ [ 2.75217, 0.396141, 2.78484 ], [ -1.2772, -5.49385, 4.82421 ], [ 3.00305, -4.10754, -2.38355 ] ]

[ [ 1.70954, -9.45453, 2.43589 ], [ 1.43983, -1.74609, 1.60597 ], [ 2.89828, -3.53938, 3.20023 ], [ 1.60225, -5.82846, 2.02613 ], [ 3.03198, -7.44343, 3.62343 ], [ 0.12226, -3.65733, 3.17992 ], [ 1.53045, -5.38966,...

[ true, true, true ]

Al4NiTi5

A5B4C

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

[ 0.4, 0.1, 0.5 ]

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

10

3

[ 1, 1, 1 ]

[ "train_1st_stage_580" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1028106517868528330417155

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2025-04-16T16:55:04

DS_dtjyh96dypuu_0

1

VASP

DFT

-21.078353

[ [ -0.000053, 0.000092, 0.000048 ], [ 0.000051, -0.000054, -0.000052 ], [ 0.000036, -0.0001, -0.000035 ], [ -0.000035, 0.000062, 0.00004 ] ]

[ [ -0.0002060946313366652, -0.000045563016618947786, -0.00020728051807058302 ], [ -0.000045563016618947786, -0.0003240591538158588, 0.000045625431710206616 ], [ -0.00020728051807058302, 0.000045625431710206616, -0.0002060946313366652 ] ]

true

null

0.000117

0.0001

null

CO_1221066116821729746608923

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[ [ 0.165425, -5.0039, -0.165425 ], [ -2.89213, 0, -2.89213 ], [ 1.44738, 6.78208, -1.44738 ] ]

[ [ 0.42388, -0.18094, -0.42388 ], [ -0.2985, 3.2101, -2.59363 ], [ 0.50659, -2.68288, -0.50659 ], [ -0.21578, 0.70814, -2.67635 ] ]

[ true, true, true ]

Al2Ni2

AlNi

AB

[ "Al", "Ni" ]

[ 0.5, 0.5 ]

[ 13, 13, 28, 28 ]

4

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_361" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5038807079665470634613206

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2025-04-16T20:04:53

DS_dtjyh96dypuu_0

1

VASP

DFT

-46.486858

[ [ 0.31913, -0.000897, -0.020771 ], [ -0.318632, 0.001054, 0.020773 ], [ -0.001048, 0.318639, -0.020813 ], [ 0.000908, -0.319106, 0.020812 ], [ -0.000511, 0.000478, 0.000013 ], [ 0.207816, 0.208284, -0.029134 ], [ -0....

[ [ -0.015011079108114271, -0.0000722142605864693, 0.0031887870124137564 ], [ -0.0000722142605864693, -0.015011328768479305, 0.003189161502961309 ], [ 0.0031887870124137564, 0.003189161502961309, -0.004604610942529114 ] ]

true

null

0.319806

0.272699

null

CO_8196681374298302565562364

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[ [ 7.62104, -0.006517, -0.164685 ], [ -0.006515, 7.62104, -0.164685 ], [ 3.86135, 3.86135, 1.7059 ] ]

[ [ 6.18789, 3.85936, 1.65561 ], [ 9.14932, 11.47786, 1.42681 ], [ 7.61905, 2.32004, -0.21496 ], [ 11.47786, 9.14932, 1.4268 ], [ 3.86135, 3.86136, 1.70589 ], [ 2.51367, 2.51367, -0.10873 ], [ 8.9622, 8.9622, 1...

[ true, true, true ]

Al4Ni5

A5B4

[ "Al", "Ni" ]

[ 0.4444444444444444, 0.5555555555555556 ]

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

9

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_373" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5040219090042544605106279

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2025-04-16T20:58:52

DS_dtjyh96dypuu_0

1

VASP

DFT

-68.69909

[ [ -0.097114, 0.193285, 0.184194 ], [ -0.449315, 0.135909, 0.129753 ], [ 0.195816, -0.139486, -0.132963 ], [ 0.097088, 0.014273, 0.013519 ], [ 0.219598, 0.145226, 0.138471 ], [ -0.220125, 0.035762, 0.084392 ], [ 0.211...

[ [ -0.012553110399250184, 0.0016232916934597176, 0.0015520760743333898 ], [ 0.0016232916934597176, 0.005133017105126391, -0.01129482215947212 ], [ 0.0015520760743333898, -0.01129482215947212, 0.0062113002217139834 ] ]

true

null

0.487023

0.297239

null

CO_4043117618359265602199881

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[ [ 3.12325, 0.256189, 3.93433 ], [ 3.12271, 3.94252, 0.067705 ], [ -3.08401, 4.05655, 3.86784 ] ]

[ [ 0.27063, 0.38909, 0.06337 ], [ 3.34666, 2.56788, 2.14012 ], [ -0.03198, 2.49601, 2.0721 ], [ 3.15932, 4.50884, 3.99061 ], [ -0.25887, 4.25163, 3.74587 ], [ 1.75625, 2.45209, 0.18886 ], [ 1.65005, 2.50617, 3...

[ 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_750" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5032753670897893372477124

5032753670897893372477124403169215661536379559844206594470404559370765257368220790901380571809223091088572141641125210225764725491011886465073681808630812

2025-04-16T18:57:04

DS_dtjyh96dypuu_0

1

VASP

DFT

61.055765

[ [ -1.69585, -0.643686, 8.465885 ], [ -6.161337, -3.854006, -10.90119 ], [ -0.838555, -6.418981, 5.232291 ], [ 0.532726, 12.831722, 4.23759 ], [ 10.984487, 5.0506, -3.094145 ], [ -2.136641, 9.623246, 0.100111 ], [ 4.1...

[ [ 1.5195830274844067, 1.4700549049479676, 0.06252824981928484 ], [ 1.4700549049479676, 1.7871631397106953, -0.2333516761799449 ], [ 0.06252824981928484, -0.2333516761799449, 0.3485522087578323 ] ]

true

null

379.315068

81.755386

null

CO_5319115845501822335451621

5319115845501822335451621290199260366610279484123870418436450305000056557846101994381180681997946242148079834299435082114022891788637308259399901703077248

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[ [ 2.27495, -0.635394, 3.86069 ], [ -1.27493, 5.85218, -0.037271 ], [ -2.2378, 0.582943, 3.81127 ] ]

[ [ -0.17501, 0.27629, 7.03736 ], [ 0.2122, 0.18001, 4.34081 ], [ -1.13267, 2.24224, 3.73259 ], [ -0.29834, 3.73778, 3.92241 ], [ -2.92105, 4.4809, 3.70305 ], [ 0.45813, 1.8203, 5.78202 ], [ -1.43992, 4.94521, ...

[ true, true, true ]

Al7NiTi4

A7B4C

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

[ 0.5833333333333334, 0.08333333333333333, 0.3333333333333333 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1905", "train_1st_stage_1705", "train_1st_stage_1505", "train_1st_stage_1305" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5041236124194618804933534

5041236124194618804933534019612002479045222975914008161397824659600997398982620835417996910715865498578999573265880425871507915383293952916617101462037302

2025-04-16T21:51:00

DS_dtjyh96dypuu_0

1

VASP

DFT

-57.529824

[ [ 0.000364, -0.000002, -0.000533 ], [ -0.000082, -0.000002, 0.000265 ], [ 0.043536, -0.000005, -0.001501 ], [ -0.043823, 0.000006, 0.001647 ], [ 0.00065, -0.000004, -0.000442 ], [ 0.001849, 0.000004, -0.043423 ], [ -...

[ [ -0.0056277191184438986, -6.241509125883259e-8, -0.0000043690563881182805 ], [ -6.241509125883259e-8, -0.004430784913373266, -6.241509125883259e-8 ], [ -0.0000043690563881182805, -6.241509125883259e-8, -0.005585776177117962 ] ]

true

null

0.043854

0.022142

null

CO_4240094110859756636318389

4240094110859756636318389203275528008047632861663982892257314953922905394673402676945662738007919653629657367346729998293876929712650080557718427854600320

6689811636372024124654246331238343564478626805636843773216603819458390605573198581886979057193356066545779939298408093796107833786023474875416727083121487

[ [ 0, 4.04394, 0 ], [ 3.9419, 0, 3.94191 ], [ 3.9419, 0, -3.94191 ] ]

[ [ 0, 0, 0 ], [ 3.9419, 0, 0 ], [ 1.96269, 2.02197, 0 ], [ 5.92112, 2.02197, 0 ], [ 5.91285, 0, -1.97095 ], [ 3.94191, 2.02197, 1.97921 ], [ 5.91285, 0, 1.97095 ], [ 3.94191, 2.02197, -1.97921 ...

[ true, true, true ]

AlNiTi6

A6BC

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

[ 0.125, 0.125, 0.75 ]

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

8

3

[ 1, 1, 1 ]

[ "train_1st_stage_1120" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5050704738859240958774311

5050704738859240958774311653148342587729610497648972870923945153175424242412195025652069424189716394975049856980359766150486062847984716742918288066422499

2025-04-16T20:26:41

DS_dtjyh96dypuu_0

1

VASP

DFT

-82.577633

[ [ 0.00031, -0.000811, -0.000014 ], [ 0.000681, -0.00157, 0.000005 ], [ 0.001181, -0.002556, 0.000016 ], [ -0.0021, 0.00487, 0.000035 ], [ -0.000229, 0.000557, 0.000029 ], [ 0.000281, -0.000474, 0.000007 ], [ 0.00214,...

[ [ -0.00032861545547775353, 0.000027712300518921666, 1.2483018251766518e-7 ], [ 0.000027712300518921666, -0.00037942133976244324, -3.744905475529955e-7 ], [ 1.2483018251766518e-7, -3.744905475529955e-7, -0.00022950029055872738 ] ]

true

null

0.006187

0.002651

null

CO_1214075970105758783361284

12140759701057587833612841641828434014818524814742691883146422494378433412368908329155971549188013325905258221931656731392013873248120076466850781997003674

10208412948326208399196907804998388299917276790523067167059030889666168288285335475782189833251961077976771591952136317512542555248428338342000650804015987

[ [ 0, -0.000002, 3.923108 ], [ 3.709876, 1.579447, 0.000001 ], [ -3.72568, 13.898528, -0.000002 ] ]

[ [ 3.3982, 1.45974, 0.00096 ], [ 1.81551, 5.17704, 0.00096 ], [ 0.212, 8.94397, 0.00096 ], [ -1.36243, 12.64136, 0.00095 ], [ 1.53851, 0.68041, 1.9625 ], [ -0.04421, 4.39773, 1.96251 ], [ 0.9908, 7.11462, 1.96...

[ true, true, true ]

Al8Ti6

Al4Ti3

A4B3

[ "Al", "Ti" ]

[ 0.5714285714285714, 0.42857142857142855 ]

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

14

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_85" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5036556439704038320859012

5036556439704038320859012155394861158897652969762904247892607204427070789844137584408256078184588894602864586328537538701237324842169952736646664150745815

2025-04-16T18:31:36

DS_dtjyh96dypuu_0

1

VASP

DFT

-48.985389

[ [ -0.000194, 0.000043, 0.000234 ], [ 0.21845, 0.000091, -0.001015 ], [ -0.218314, -0.000129, -0.000797 ], [ 0.095247, 0.000201, 0.095824 ], [ 0.000483, 0.000091, 0.218204 ], [ -0.095736, 0.000046, 0.095768 ], [ 0.000...

[ [ 0.016335340099352922, -0.0000011234716426589865, -9.362263688824887e-7 ], [ -0.0000011234716426589865, 0.014871955869698333, -0.000001061056551400154 ], [ -9.362263688824887e-7, -0.000001061056551400154, 0.01634120711793125 ] ]

true

null

0.218452

0.157045

null

CO_6771953039072196357040590

67719530390721963570405908207462148587750718731566761184667742358375907790475269954121945746092829418379056113646510834129484157667434446103278577733056

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[ [ 5.34154, 1.77615, -0.00079 ], [ -0.00079, 1.77615, 5.34154 ], [ 5.34233, 0.00475, 5.34233 ] ]

[ [ -0.00076, 1.77615, 5.34154 ], [ 7.12098, 1.77932, 5.34154 ], [ 3.5621, 1.77774, 5.34154 ], [ 7.12125, 3.55388, 7.12125 ], [ 5.34154, 1.77932, 7.12098 ], [ 3.56104, 1.77615, 1.77971 ], [ 5.34154, 1.77774, 3....

[ true, true, true ]

AlNi8

A8B

[ "Al", "Ni" ]

[ 0.1111111111111111, 0.8888888888888888 ]

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

9

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_232" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5047767856297202632495006

5047767856297202632495006060463864825947515138826015807851029572664444532517259690949804492416030240025272618482208801452711741026129738229632220770912939

2025-04-16T18:47:34

DS_dtjyh96dypuu_0

1

VASP

DFT

-15.650908

[ [ -0.021933, -0.012605, -0.000001 ], [ 0.021933, 0.012605, 0.000001 ] ]

[ [ 0.004210209980864551, -0.00023705251660104614, -1.8724527377649775e-7 ], [ -0.00023705251660104614, 0.0044791566090988605, 1.8724527377649775e-7 ], [ -1.8724527377649775e-7, 1.8724527377649775e-7, 0.0049428383220607285 ] ]

true

null

0.025297

null

CO_3285746684422094338477102

3285746684422094338477102899923425814764449537874115445696004179740381309916725867267723962067379314723378761175154942018959292831325924910102787931230321

[ [ 1.475, -2.5547, 0 ], [ 1.475, 2.5547, 0 ], [ 0, 0, 4.6846 ] ]

[ [ 0, 0, 0 ], [ 1.46025, 0.84305, 2.3423 ] ]

[ true, true, true ]

Ti2

Ti

A

[ "Ti" ]

[ 1 ]

[ 22, 22 ]

2

1

3

[ 1, 1, 1 ]

[ "train_2nd_stage_2", "train_1st_stage_982" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5043379511888539861059992

504337951188853986105999230565388505201682368210729104167625361960489296306736750159575006304935466954418233439588082118796625521589816858742433243336513

2025-04-16T17:50:51

DS_dtjyh96dypuu_0

1

VASP

DFT

-69.501944

[ [ 0.000032, -0.0008, 0.000178 ], [ 0.054298, 0.031109, 0.014699 ], [ 0.053708, 0.030747, -0.013786 ], [ -0.000199, -0.061603, 0.013496 ], [ -0.000306, -0.06187, -0.01391 ], [ -0.053491, 0.031388, 0.013938 ], [ -0.053...

[ [ -0.004494885212096087, -6.865660038471584e-7, -0.000006303924217142091 ], [ -6.865660038471584e-7, -0.004456874421519458, -0.000003432830019235792 ], [ -0.000006303924217142091, -0.000003432830019235792, -0.008099481562476186 ] ]

true

null

0.064281

0.032069

null

CO_9792902294395596836720210

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8889145439910781483943951808444167734121483665946820415921300350714950536604056239658936233638145415970284283028695836037313504820079339225109993865828129

[ [ 3.79333, 2.19008, 0 ], [ 0, 4.38016, 0 ], [ 0, 0, 8.12797 ] ]

[ [ 1.26444, 0.73003, 2.03199 ], [ 3.74214, 2.16053, 8.12636 ], [ 3.74214, 2.16053, 4.0656 ], [ 1.26444, 2.24919, 8.12636 ], [ 1.26444, 2.24919, 4.0656 ], [ 2.58008, 4.35061, 8.12636 ], [ 2.58008, 4.35061, 4.06...

[ 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_1108" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5043116582569221548250232

5043116582569221548250232067636337588434455969598818266840348109703431881297978166850658032022102461180396353153912011087724884136528428758476596601177418

2025-04-16T21:30:02

DS_dtjyh96dypuu_0

1

VASP

DFT

-54.149674

[ [ 0.5023, -0.737798, -0.002527 ], [ 22.087774, -35.20309, -0.052804 ], [ -0.003206, -0.136668, -0.006845 ], [ 0.20768, -0.006026, 0.12283 ], [ 0.242841, -0.006581, -0.134308 ], [ 0.229235, 0.142967, 0.767703 ], [ 0.2...

[ [ 0.0631844820887802, -0.1621039756967099, -0.0002655137982150738 ], [ -0.1621039756967099, 0.19444959810013976, 0.0004150603568712367 ], [ -0.0002655137982150738, 0.0004150603568712367, -0.08193834455932163 ] ]

true

null

42.847046

7.406763

null

CO_9440330838669615796467508

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[ [ 4.04442, 2.42611, 0.000031 ], [ -0.000682, 4.57463, 4.26267 ], [ 0.000582, -4.57522, 4.26312 ] ]

[ [ 1.37507, 0.7745, 2.13318 ], [ 1.11552, 1.29822, 6.39243 ], [ 2.73383, 3.12393, 2.13292 ], [ 0.01729, -4.53411, 4.26956 ], [ 0.00558, 0.0357, 4.25696 ], [ 1.42941, -2.25005, 4.27756 ], [ 1.41322, 2.32247, 4....

[ true, true, true ]

Al3Ni7Ti2

A7B3C2

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

[ 0.25, 0.5833333333333334, 0.16666666666666666 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1629", "train_1st_stage_1429", "train_1st_stage_1229", "train_1st_stage_1829" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5057655782889851933866631

5057655782889851933866631335590611042418780101710431264913205819958932495009786242053930142901112602202359270402976706166537119389470181179200142348308352

2025-04-16T15:44:54

DS_dtjyh96dypuu_0

1

VASP

DFT

-54.764398

[ [ -0.110409, 0.13236, -0.122884 ], [ -0.110436, -0.13248, -0.12288 ], [ -0.129937, 0.000086, -0.340963 ], [ 0.122608, -0.109129, 0.030323 ], [ 0.122684, 0.108957, 0.030325 ], [ 0.062031, 0.000025, 0.009698 ], [ -0.01...

[ [ 0.0025084625176924813, -0.000001622792372729647, 0.0009166904453184741 ], [ -0.000001622792372729647, 0.0022083083438287554, 2.4966036503533035e-7 ], [ 0.0009166904453184741, 2.4966036503533035e-7, 0.02121083253794537 ] ]

true

null

0.364883

0.195955

null

CO_4024196013836669295128458

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1569714820294932110876838689332093450801819400062862158927960653750646899736164067217988135123785669582358801080799466185677181592522599465582264376478560

[ [ 4.43969, -5.358, 0.049937 ], [ 4.43969, 5.358, 0.049937 ], [ 0.29293, 0, 2.68703 ] ]

[ [ 2.08265, -1.3658, 1.77889 ], [ 2.08265, 1.3658, 1.77889 ], [ 5.89071, 0, 1.57847 ], [ 7.20582, 1.78289, 2.53939 ], [ 7.20582, -1.78289, 2.53939 ], [ 3.56534, 0, 0.18998 ], [ 8.65384, 0, 0.73276 ], [ ...

[ true, true, true ]

Al3Ni3Ti3

AlNiTi

ABC

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

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

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

9

3

[ 1, 1, 1 ]

[ "train_2nd_stage_234" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5058020329263202885437937

505802032926320288543793796256971300379690294390441707039318410447074838417642576303056907238522657296100457868000998302111667398638774875913293851103190

2025-04-16T16:29:01

DS_dtjyh96dypuu_0

1

VASP

DFT

-29.264433

[ [ -0.000002, -0.000002, -0.000002 ], [ 0.000002, 0.000001, 0.000008 ], [ 0.000003, -0.000001, -0.000003 ], [ -0.000002, 0.000001, -0.000003 ] ]

[ [ 0.009203479696662418, 1.2483018251766518e-7, -6.241509125883259e-8 ], [ 1.2483018251766518e-7, 0.009200296527008217, 1.8724527377649775e-7 ], [ -6.241509125883259e-8, 1.8724527377649775e-7, 0.00920279313065857 ] ]

true

null

0.000008

0.000005

null

CO_8638828803788871921290286

8638828803788871921290286835595524404001389725681223162314670884419921140074113900232711560581601909976073768873677070146361570194506412269785853962133426

12230070874600129095759055641465730661162617237670284381867226368900387892128198098853519948594134478224676503982501897312411506532426806361069959815040631

[ [ 0, 0, 3.96732 ], [ 0, 3.96732, 0 ], [ -3.96732, 0, 0 ] ]

[ [ 0, 0, 0 ], [ -1.98366, 1.98366, 0 ], [ -1.98366, 0, 1.98366 ], [ 0, 1.98366, 1.98366 ] ]

[ true, true, true ]

NiTi3

A3B

[ "Ni", "Ti" ]

[ 0.25, 0.75 ]

[ 28, 22, 22, 22 ]

4

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_269" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1027665782692973817572171

10276657826929738175721712601139110398941855448987593399504066891782354421630274845763460762897936766251500996003638614461621402160445913772277256383247197

2025-04-17T18:16:17

DS_dtjyh96dypuu_0

1

VASP

DFT

-53.133227

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[ [ 0.011185533334677904, -0.0010159928555112767, -0.00005898226123959679 ], [ -0.0010159928555112767, -0.0042128314146974224, -0.000006366339308400924 ], [ -0.00005898226123959679, -0.000006366339308400924, -0.004034137008423385 ] ]

true

null

0.478537

0.186162

null

CO_1291114079308742335691713

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[ [ -0.017319, 1.98588, 1.98803 ], [ 18.6177, 2.07068, -0.000001 ], [ -0.01688, 1.98593, -1.98803 ] ]

[ [ 18.4831, 2.0834, -0.00001 ], [ 2.18806, 1.9826, 0.00001 ], [ 6.20631, 2.01297, 0 ], [ 10.3356, 2.033, 0 ], [ 14.4649, 2.05303, 0 ], [ 4.11301, 3.98627, 0 ], [ 8.25286, 4.00909, 0 ], [ 12.3841, 4...

[ true, true, true ]

Al5Ti4

A5B4

[ "Al", "Ti" ]

[ 0.5555555555555556, 0.4444444444444444 ]

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

9

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_908" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1075030561185307386487388

10750305611853073864873884368960060491616862531423002201889158506359640055414398080201238866648294856690327812070933472667416575068585377170054555933966378

2025-04-16T18:27:49

DS_dtjyh96dypuu_0

1

VASP

DFT

-61.124635

[ [ -0.003752, 0.04231, -0.043711 ], [ 0.003672, -0.042226, 0.043579 ], [ -0.027736, 0.015959, -0.054533 ], [ -0.000104, -0.00086, 0.000238 ], [ 0.028152, -0.015777, 0.054697 ], [ 0.081088, -0.01719, 0.170807 ], [ -0.0...

[ [ -0.005257223136731468, -0.0010809045504204626, 0.0004933288813098127 ], [ -0.0010809045504204626, -0.0037397250229554715, 0.003990134369085908 ], [ 0.0004933288813098127, 0.003990134369085908, -0.008194602161554647 ] ]

true

null

0.327151

0.128337

null

CO_8942574455228907812831054

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[ [ 3.78083, -0.433299, -0.797593 ], [ -1.04111, 2.2893, 3.43953 ], [ 0.026761, -7.66429, 3.52572 ] ]

[ [ 2.28907, 0.18045, 1.22927 ], [ 0.17647, -1.57009, 1.57434 ], [ 0.10731, -7.25251, 3.60623 ], [ 0.71221, 0.44983, 3.12157 ], [ 2.38499, -1.80142, 2.72309 ], [ 0.32015, -3.44074, 3.18878 ], [ 2.17216, -5.61319, ...

[ true, true, true ]

Al2Ni6Ti2

AlNi3Ti

A3BC

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

[ 0.2, 0.6, 0.2 ]

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

10

3

[ 1, 1, 1 ]

[ "train_1st_stage_1157" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1027960207488999835719916

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2025-04-16T18:27:25

DS_dtjyh96dypuu_0

1

VASP

DFT

-33.50754

[ [ -0.000032, -0.000007, 0.006346 ], [ -0.000061, 0.000005, -0.00296 ], [ -0.000044, 0.000036, -0.003054 ], [ 0.000027, -0.000011, -0.003182 ], [ 0.000032, -0.000007, 0.003146 ], [ 0.000078, -0.000015, -0.000296 ] ]

[ [ 0.000788427432781573, 1.2483018251766518e-7, -1.8724527377649775e-7 ], [ 1.2483018251766518e-7, 0.0007884898478728319, 1.2483018251766518e-7 ], [ -1.8724527377649775e-7, 1.2483018251766518e-7, 0.0008331166381228971 ] ]

true

null

0.006346

0.003166

null

CO_5412096138346454092212944

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[ [ 0.000003, 2.872655, 0.000001 ], [ 2.872625, 0.000003, -0.000002 ], [ 0.000016, -0.000004, -9.769595 ] ]

[ [ 2.86146, 0.00259, -0.34738 ], [ 2.86146, 0.00259, -3.26164 ], [ 2.86147, 0.00258, -6.17601 ], [ 1.42515, 1.43892, -1.80842 ], [ 1.42515, 1.43892, -4.71473 ], [ 1.42518, 1.43891, -8.1464 ] ]

[ true, true, true ]

Al3Ni2Ti

A3B2C

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

[ 0.5, 0.3333333333333333, 0.16666666666666666 ]

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

6

3

[ 1, 1, 1 ]

[ "train_1st_stage_144" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1075363535908946144470694

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2025-04-16T16:28:19

DS_dtjyh96dypuu_0

1

VASP

DFT

-42.714076

[ [ 0.030838, 0.000007, 0.003876 ], [ 0.000082, 0.000017, 0.000003 ], [ -0.030657, 0.000072, -0.003774 ], [ -0.033331, -0.004504, -0.006646 ], [ 0.03446, 0.014146, 0.0029 ], [ -0.000263, -0.00011, -0.000023 ], [ -0.034...

[ [ 0.001263780767808842, 0.0028547414439964846, 0.0023821343729846043 ], [ 0.0028547414439964846, -0.001226893448874872, -0.0026666847740336222 ], [ 0.0023821343729846043, -0.0026666847740336222, -0.0023385062241946804 ] ]

true

null

0.03763

0.02577

null

CO_1059243042158078723347923

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[ [ -0.933373, 2.34591, 1.54173 ], [ 5.27209, 9.2798, -2.32724 ], [ -0.550452, 2.01873, -3.38302 ] ]

[ [ 5.1737, 9.24386, -2.33303 ], [ 0.66586, 4.03849, -0.04111 ], [ 2.36347, 5.767, -1.61816 ], [ 2.92992, 9.76921, -1.66507 ], [ -0.70082, 2.1973, -0.91826 ], [ 0.85732, 3.8749, -2.50348 ], [ 1.48208, 7.8984, -...

[ 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_617" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1028448599893503158460642

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2025-04-16T21:21:56

DS_dtjyh96dypuu_0

1

VASP

DFT

-43.851869

[ [ 0.000183, 0.000455, 0.000583 ], [ -0.000426, 0.000477, -0.000363 ], [ -0.012344, 0.01118, 0.009484 ], [ 0.011018, 0.018267, -0.007318 ], [ -0.011163, -0.018429, 0.00738 ], [ 0.012732, -0.011951, -0.009767 ] ]

[ [ -0.003637426688382245, -0.00016334029382436484, 0.004369243633392058 ], [ -0.00016334029382436484, -0.006814230003274306, -0.00024653961047238867 ], [ 0.004369243633392058, -0.00024653961047238867, -0.0008590189009953128 ] ]

true

null

0.022775

0.014333

null

CO_8342306604582117037232510

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[ [ -4.17252, 2.5613, 0.080102 ], [ 0.640458, -5.89481, -0.704099 ], [ -1.24629, 2.40135, 4.08129 ] ]

[ [ -0.65922, -3.00223, 3.43584 ], [ -2.1223, -2.92226, 1.4353 ], [ -2.30347, -0.73219, 0.11842 ], [ -2.37581, -1.11171, 3.22996 ], [ -1.04616, 1.08204, 2.34528 ], [ -4.04474, 0.86248, 1.45563 ] ]

[ true, true, true ]

Ni2Ti4

NiTi2

A2B

[ "Ni", "Ti" ]

[ 0.3333333333333333, 0.6666666666666666 ]

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

6

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_787" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1076146685298517343260051

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2025-04-16T16:29:44

DS_dtjyh96dypuu_0

1

VASP

DFT

-43.677823

[ [ 0.000011, 0.000214, 0 ], [ 0.000382, -0.000803, 0 ], [ 0.155984, -0.090157, 0 ], [ 0.000034, 0.181173, -0.000001 ], [ -0.156392, -0.090435, -0.000003 ], [ 0.156172, 0.090119, 0.000002 ], [ 0.000206, -0.180462, ...

[ [ 0.0017800784027019053, -0.0000025590187416121356, 0 ], [ -0.0000025590187416121356, 0.0017692805919141271, 0 ], [ 0, 0, -0.0028689096697122394 ] ]

true

null

0.181173

0.135561

null

CO_5680151211203548092377849

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[ [ 0, 0, 4.05704 ], [ 2.54013, -4.39964, 0 ], [ 2.54013, 4.39964, 0 ] ]

[ [ 0, 0, 0 ], [ 2.54013, -1.46655, 2.02852 ], [ 1.27559, 2.19663, 0 ], [ 2.54013, 0.00638, 0 ], [ 3.80468, 2.19663, 0 ], [ 1.27559, 0.73646, 2.02852 ], [ 2.54013, 2.92672, 2.02852 ], [ 3.80468, 0.7...

[ true, true, true ]

Al2Ni6

AlNi3

A3B

[ "Al", "Ni" ]

[ 0.25, 0.75 ]

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

8

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_517" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1076375010190524329576054

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2025-04-16T18:45:06

DS_dtjyh96dypuu_0

1

VASP

DFT

-84.942133

[ [ -0.077374, -0.088463, 0.000048 ], [ 0.077428, 0.088555, -0.000083 ], [ -0.000098, -0.000017, 0 ], [ -0.000086, -0.000268, -0.000126 ], [ 0.054065, -0.048091, 0.124837 ], [ -0.000263, -0.000347, -0.000072 ], [ -0.05...

[ [ 0.007286462583738633, 0.001421129212872359, -0.000006740829855953919 ], [ 0.001421129212872359, 0.007677867621022772, -0.0000025590187416121356 ], [ -0.000006740829855953919, -0.0000025590187416121356, 0.005959829819032147 ] ]

true

null

0.145171

0.091893

null

CO_8772778632860157629970642

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[ [ 3.76159, -3.25144, 2.87063 ], [ 3.76159, -3.25144, -2.87063 ], [ 7.0972, 3.14192, 0 ] ]

[ [ 14.196, -3.00712, 0 ], [ 7.66355, -0.42686, 0 ], [ 3.61959, -0.03651, 0 ], [ 5.50039, -1.66223, 1.43532 ], [ 5.23359, -4.5174, 1.44904 ], [ 7.38118, -3.28795, 0 ], [ 9.52877, -2.0585, -1.44904 ], [ ...

[ 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_1st_stage_538" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1076408696255885574897984

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2025-04-16T20:25:58

DS_dtjyh96dypuu_0

1

VASP

DFT

-49.686002

[ [ 0.181366, -0.300561, 0.989152 ], [ 31.133969, 25.101772, -3.339604 ], [ 0.821584, 0.110265, 0.148212 ], [ 1.031312, 2.498348, 1.196537 ], [ -0.064299, 1.797631, -0.689438 ], [ -0.763898, 0.139101, 1.121396 ], [ 2.3...

[ [ 0.29498589223203825, 0.16836926497236276, -0.04087745330305596 ], [ 0.16836926497236276, 0.2882655969411085, -0.02423528061507462 ], [ -0.04087745330305596, -0.02423528061507462, 0.16303115187735986 ] ]

true

null

40.939529

8.518242

null

CO_6165567204427163713766911

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[ [ 3.72406, -0.872641, -0.347082 ], [ -1.05834, 2.36914, 3.45048 ], [ 1.04915, -9.26099, 3.47541 ] ]

[ [ 1.12572, -8.85295, 3.48175 ], [ 3.29694, -2.64046, 1.45797 ], [ 2.20609, -3.5766, 4.86203 ], [ 3.69434, -5.85138, 4.58179 ], [ 1.65941, -7.16055, 5.10091 ], [ 0.59057, 0.54579, 3.28943 ], [ 2.25344, -1.81584, ...

[ true, true, true ]

Al5Ni5Ti2

A5B5C2

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

[ 0.4166666666666667, 0.4166666666666667, 0.16666666666666666 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1724", "train_1st_stage_1924", "train_1st_stage_1324", "train_1st_stage_1524" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1076236490245472337084392

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2025-04-16T18:54:39

DS_dtjyh96dypuu_0

1

VASP

DFT

-39.974422

[ [ -0.011066, -0.011041, 0.048302 ], [ 0.011151, 0.011159, -0.048772 ], [ -0.011238, -0.011259, 0.049148 ], [ 0.011126, 0.011073, -0.048583 ], [ -0.000146, -0.000097, 0.000607 ], [ 0.000174, 0.000165, -0.000702 ] ]

[ [ -0.004143113757761306, 0.0001032969760333679, -0.0005642948400711054 ], [ 0.0001032969760333679, -0.0041433634181263414, -0.0005637331042497759 ], [ -0.0005642948400711054, -0.0005637331042497759, -0.0019477877529143885 ] ]

true

null

0.051658

0.034353

null

CO_2833872882217420669368443

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[ [ -1.81809, 1.23579, 8.24769 ], [ 1.23579, -1.81809, 8.24768 ], [ 1.74321, 1.74321, -7.57979 ] ]

[ [ 2.01146, -0.27895, 3.21508 ], [ 1.43986, -0.85055, 5.70049 ], [ -0.38709, 0.37638, 7.00498 ], [ 0.78452, 1.548, 1.9106 ], [ 2.59726, 0.30685, 0.66789 ], [ 0.19872, 0.96219, 4.45779 ] ]

[ true, true, true ]

Ni4Ti2

Ni2Ti

A2B

[ "Ni", "Ti" ]

[ 0.6666666666666666, 0.3333333333333333 ]

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

6

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_44" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1075586984500879594723094

10755869845008795947230944939542591821381313736421790598003901863926480471114905210327914767669779288383871683027716271013180145004476535697976175839735821

2025-04-16T17:34:29

DS_dtjyh96dypuu_0

1

VASP

DFT

-49.549787

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[ [ -0.006243506408803542, -0.00326399719738065, 0.0020901565760757853 ], [ -0.00326399719738065, -0.006777467514522853, -0.003107023242864686 ], [ 0.0020901565760757853, -0.003107023242864686, 0.0012894333703162223 ] ]

true

null

0.086995

0.051697

null

CO_9654165250405544811359697

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[ [ 0.002376, 1.9612, 2.07633 ], [ 2.84755, -0.165254, 0.147147 ], [ 2.52188, 12.2519, -9.78566 ] ]

[ [ 2.51189, 12.1487, -9.68666 ], [ 1.55683, 2.26271, -0.19808 ], [ 1.83072, 5.09791, -2.91926 ], [ 2.03436, 7.20573, -4.94237 ], [ 2.238, 9.31354, -6.96549 ], [ 3.35783, 7.05318, -2.82233 ], [ 3.56082, 9.15422, ...

[ true, true, true ]

Al5Ni2Ti2

A5B2C2

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

[ 0.5555555555555556, 0.2222222222222222, 0.2222222222222222 ]

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

9

3

[ 1, 1, 1 ]

[ "train_1st_stage_676" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1028029164740564789337073

10280291647405647893370738215825055194039583943377439687943357101740865728662231579002636333958118308328316902723875298089555792671907166158663726432150531

2025-04-16T21:12:08

DS_dtjyh96dypuu_0

1

VASP

DFT

-43.681616

[ [ -0.000191, -0.000874, -0.000248 ], [ -0.000539, 0.001252, -0.000513 ], [ -0.048508, -0.119269, -0.048414 ], [ -0.09731, 0.000348, -0.097386 ], [ -0.048901, 0.119645, -0.048806 ], [ 0.048564, 0.119384, 0.048523 ], [ ...

[ [ -0.0007855563385836668, -0.000012233357886731185, -0.000054675619942737344 ], [ -0.000012233357886731185, -0.0008299334684686968, -0.000012295772977990018 ], [ -0.000054675619942737344, -0.000012295772977990018, -0.0007854939234924079 ] ]

true

null

0.138779

0.103812

null

CO_1157297063683752833274709

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399687514237267789302450918096493744841895845632853081343501889260009022457846579391268600619337357746113787741053619565776191422504107485153646497035403

[ [ 2.87953, 0, -2.87953 ], [ 3.10445, 2.53478, 3.10445 ], [ 3.10445, -2.53478, 3.10445 ] ]

[ [ 5.9502, 0, 5.9502 ], [ 3.2507, 0, 0.37117 ], [ 4.81187, -1.24549, 1.93233 ], [ 2.86363, 0, 2.86363 ], [ 4.81187, 1.24549, 1.93233 ], [ 4.38904, 1.24549, 4.38904 ], [ 4.38904, -1.24549, 4.38904 ], [ ...

[ true, true, true ]

Al2Ni6

AlNi3

A3B

[ "Al", "Ni" ]

[ 0.25, 0.75 ]

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

8

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_651" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1028064398657402486587487

10280643986574024865874873472172238081200953660213521668845022189970266009641170440049096233526124390342150301479698651769413755584552142043608760784983100

2025-04-16T19:00:21

DS_dtjyh96dypuu_0

1

VASP

DFT

-60.498946

[ [ -0.001597, -0.001372, -0.001593 ], [ 0.001392, 0.001265, 0.001277 ], [ 0.000198, 0.000132, 0.000246 ], [ -0.000406, -0.000308, -0.000508 ], [ -0.000399, -0.000449, -0.000906 ], [ 0.008247, 0.007984, 0.008619 ], [ -...

[ [ -0.00044458269503666446, -0.000005742188395812598, -4.993207300706607e-7 ], [ -0.000005742188395812598, -0.00044839001560345327, -6.241509125883259e-8 ], [ -4.993207300706607e-7, -6.241509125883259e-8, -0.0004393398273709225 ] ]

true

null

0.014354

0.004068

null

CO_9071141647582781052723359

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12974833029722010422407137839758788931144698535179549482831913742364618825186183175653803850001955912976091458863398206835196186004418820714687218107921427

[ [ 2.715486, -3.141312, 0.029788 ], [ -3.66514, -3.241344, -7.338843 ], [ 0.424626, 3.08489, -2.747282 ] ]

[ [ 0.41231, 3.06652, -2.7671 ], [ 1.00239, -1.90499, -1.98084 ], [ 0.23254, -2.61056, -6.02851 ], [ 0.70738, 0.58082, -2.37397 ], [ 1.68102, -1.34185, -4.38151 ], [ -0.4377, -3.16613, -3.61951 ], [ -2.23734, -1.99...

[ true, true, true ]

Al3Ni5Ti2

A5B3C2

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

[ 0.3, 0.5, 0.2 ]

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

10

3

[ 1, 1, 1 ]

[ "train_1st_stage_79" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1076612923683691754156736

10766129236836917541567368693137336735356092765402890206087383555794101984968737908138994774962106449654742252930072716453767983987995918659281993055562612

2025-04-16T20:30:11

DS_dtjyh96dypuu_0

1

VASP

DFT

-53.687815

[ [ 0.105721, 0.066571, -0.104323 ], [ -0.001481, -0.001207, 0.001437 ], [ -0.105209, -0.068396, 0.103533 ], [ -0.066161, 0.080294, 0.067279 ], [ 0.101688, 0.112298, -0.100586 ], [ -0.101245, -0.109765, 0.100326 ], [ 0...

[ [ -0.001576854865563146, -0.00022219772488144397, -0.0005434481995906553 ], [ -0.00022219772488144397, -0.009265582712464955, 0.00022026285705242018 ], [ -0.0005434481995906553, 0.00022026285705242018, -0.0015606269418358496 ] ]

true

null

0.181848

0.116026

null

CO_1306566420336363671721679

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5979603083529042349383741628473338094812859883112613019257379970061882469010155744907418221455245773929421983433086148058537016235811253138182075795004236

[ [ 2.8698, -0.027363, 2.85486 ], [ -1.44838, -4.2201, 4.28291 ], [ 2.85746, -2.772, -2.89729 ] ]

[ [ 5.66342, -2.85769, 0.0211 ], [ 1.42041, -4.2241, 4.27005 ], [ 1.48325, -4.1424, 1.3388 ], [ -0.01935, -2.86236, 2.8606 ], [ 1.42853, -1.40075, 1.42036 ], [ 2.86068, -2.82735, 2.83684 ], [ -0.00962, -5.55847, ...

[ true, true, true ]

Al3Ni7

A7B3

[ "Al", "Ni" ]

[ 0.3, 0.7 ]

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

10

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_769" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1028821159460819338246777

10288211594608193382467772557368623855767196690096621806725675993243358927783686160018057654758718460866194224121952642171376864509769204906035222644789079

2025-04-16T21:56:50

DS_dtjyh96dypuu_0

1

VASP

DFT

-49.503002

[ [ -0.000498, 0.031514, 0.341401 ], [ -0.000001, -0.000013, -0.000338 ], [ 0.000495, -0.031527, -0.341441 ], [ -0.000563, 0.046322, 0.489092 ], [ 0.000568, -0.0463, -0.488801 ], [ -0.000459, 0.019136, 0.182554 ], [ 0....

[ [ -0.011973149371273112, 0.001557194111816614, -0.00018955463215307455 ], [ 0.001557194111816614, -0.01183377647249214, 0.0010042588183546161 ], [ -0.00018955463215307455, 0.0010042588183546161, -0.0011660387348975104 ] ]

true

null

0.491281

0.254423

null

CO_3368670038263355430164709

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6469633519794020051792095715607492469019412308972399974061531609574977905346114741448890507321711754118431409732451252976689177663693418651920583381441717

[ [ 2.82559, -2.81218, 0.269518 ], [ -2.85711, -2.84596, 0.258413 ], [ 0.002029, -3.48995, -6.81808 ] ]

[ [ 0.00151, -3.47065, -6.61134 ], [ 1.40148, -4.40038, -1.37179 ], [ -0.02211, -6.00787, -3.21983 ], [ 1.4108, -4.74696, -5.08586 ], [ -1.4314, -4.73156, -4.74532 ], [ -0.01425, -6.29955, -6.34546 ], [ -1.43987, -...

[ true, true, true ]

Al3Ni2Ti3

A3B3C2

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

[ 0.375, 0.25, 0.375 ]

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

8

3

[ 1, 1, 1 ]

[ "train_1st_stage_411" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5083783283731094869184570

5083783283731094869184570542400357193861145594366483733434357381946244953366655486411004849217927899609953954348813826871452417922804123457072029176330973

2025-04-16T18:29:07

DS_dtjyh96dypuu_0

1

VASP

DFT

-84.979767

[ [ -0.109106, 0.293213, -0.000014 ], [ -0.074277, -0.150745, 0.000034 ], [ 0.103388, -0.09244, 0.000112 ], [ 0.075951, 0.00892, -0.046864 ], [ 0.075738, 0.009045, 0.046981 ], [ -0.017459, -0.428489, -0.001796 ], [ -0....

[ [ 0.01816135600922133, -0.0057660309606734714, 0.000013918565350719667 ], [ -0.0057660309606734714, 0.011613638445622238, 0.000034515545466134416 ], [ 0.000013918565350719667, 0.000034515545466134416, -0.011342507289193868 ] ]

true

null

1.318443

0.436254

null

CO_3972030130296137470065085

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11712342859825975345892724532633907380213028869072651239993981962484754302209798695747147835853871247228149523563805054840369189902802087100889983164998753

[ [ 2.83412, 0.171458, -0.000053 ], [ -1.27242, 6.78995, 0.000088 ], [ 0.000174, -0.000085, 8.64088 ] ]

[ [ 1.56109, 6.91666, 0.00008 ], [ 0.15408, 4.64791, 8.64091 ], [ 0.12815, 4.71542, 4.32045 ], [ 0.13978, 3.02861, 2.18139 ], [ 0.13987, 3.0285, 6.4595 ], [ 0.15531, 0.12077, 4.32047 ], [ 1.77661, 2.59477, 8.64...

[ true, true, true ]

Ni5Ti7

A7B5

[ "Ni", "Ti" ]

[ 0.4166666666666667, 0.5833333333333334 ]

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

12

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_680" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5079900990084487947970469

507990099008448794797046929339836904900405061471258269929568988844220191972683595657546973651380101959181175461578893852139694955875433047816604651075279

2025-04-16T21:38:17

DS_dtjyh96dypuu_0

1

VASP

DFT

-24.748419

[ [ -0.011818, 0.004302, -0.000023 ], [ 0.011242, -0.004143, 0.000036 ], [ 0.000156, -0.000006, -0.000015 ], [ -0.022878, -0.001859, -0.000022 ], [ 0.023297, 0.001707, 0.000024 ] ]

[ [ 0.0012290155619776723, 0.00002365531958709755, 4.993207300706607e-7 ], [ 0.00002365531958709755, 0.0013382419716806292, 5.617358213294933e-7 ], [ 4.993207300706607e-7, 5.617358213294933e-7, 0.0013447955562628068 ] ]

true

null

0.023359

0.014206

null

CO_1222886402001026094765895

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3127741440023524537833838343717902636845488264408791011860847932182642189707534119336827636597782375368614587856182893974856987247900732713404079576292392

[ [ 0.171452, 2.115434, 2.122978 ], [ 7.290028, 1.541375, -0.000056 ], [ 0.171411, 2.115405, -2.12297 ] ]

[ [ 7.1607, 1.53643, 0.00202 ], [ 1.75748, 1.97293, 0.00205 ], [ 4.45906, 1.7547, 0.00204 ], [ 3.17702, 3.98766, 0.00204 ], [ 6.08372, 3.75274, 0.00203 ] ]

[ true, true, true ]

Al3Ni2

A3B2

[ "Al", "Ni" ]

[ 0.6, 0.4 ]

[ 13, 13, 13, 28, 28 ]

5

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_54" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5068375834966401747092591

5068375834966401747092591723019464431218400190869782364324507412000738100629372222533587201486181578386194554418589217088035828808115060354131902605845503

2025-04-16T17:29:12

DS_dtjyh96dypuu_0

1

VASP

DFT

-82.40271

[ [ 0.614974, -0.146053, 0.148436 ], [ -0.614672, 0.145816, -0.148566 ], [ 0.000851, -0.000497, 0.000511 ], [ -0.215646, 0.191267, -0.20205 ], [ -0.099736, 0.288409, -0.283091 ], [ 0.170254, 0.358348, -0.361415 ], [ -0...

[ [ 0.012848833101634533, 0.0049807242824548405, -0.004412996612364498 ], [ 0.0049807242824548405, -0.003979711048845683, 0.0008530894673257237 ], [ -0.004412996612364498, 0.0008530894673257237, -0.0017492453476200419 ] ]

true

null

0.649275

0.368109

null

CO_1096701380174048969678401

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9415825065232977249658283225948872387448425274259519488199814464747324832488462713804810234691958639494837858739545331209755224991777583721263294046978325

[ [ -0.111119, 2.03568, 2.12303 ], [ 5.38796, -0.15743, -1.61866 ], [ -2.26113, 8.816, -6.5874 ] ]

[ [ -1.54842, 8.64624, -6.3867 ], [ 2.76439, 2.21336, -1.99661 ], [ 1.68299, 2.03964, 0.16356 ], [ 4.74929, 3.42734, -1.01967 ], [ 0.95666, 4.13869, -1.90215 ], [ 3.42073, 3.95827, -3.64898 ], [ -0.6355, 6.60373, ...

[ true, true, true ]

Ni2Ti9

A9B2

[ "Ni", "Ti" ]

[ 0.18181818181818182, 0.8181818181818182 ]

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

11

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_938" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5082646149873907052466642

5082646149873907052466642572213764064454254554194481366462474611014110487657122535568998237686462685743132013793030635538639281283125926208191867928353974

2025-04-17T17:35:57

DS_dtjyh96dypuu_0

1

VASP

DFT

-36.385584

[ [ -0.000022, 0.000021, -0.000369 ], [ 0.000023, -0.000022, -0.000369 ], [ 0.000009, 0.000007, 0.645226 ], [ -0.000008, -0.000007, -0.64519 ], [ 0.000004, 0.000006, -0.867509 ], [ -0.000006, -0.000005, 0.86821 ] ]

[ [ -0.001093824474311041, 0, 0 ], [ 0, -0.0010937620592197821, -6.241509125883259e-8 ], [ 0, -6.241509125883259e-8, 0.012186359323013284 ] ]

true

null

0.86821

0.504479

null

CO_1414496662110059412256675

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8835967912202850350779306938963084707201833506196963932609767477422673080500708531410233347395815186275812343379029280325604561457278737656218199819552330

[ [ 3.71489, 0, 0 ], [ 0, 3.71489, 0 ], [ 0, 0, 6.39263 ] ]

[ [ 2.78617, 0.92872, 0 ], [ 0.92872, 2.78617, 0 ], [ 0.92872, 0.92872, 1.62349 ], [ 2.78617, 2.78617, 4.76914 ], [ 0.92872, 0.92872, 4.18927 ], [ 2.78617, 2.78617, 2.20336 ] ]

[ true, true, true ]

Al2Ni2Ti2

AlNiTi

ABC

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

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

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

6

3

[ 1, 1, 1 ]

[ "train_2nd_stage_83" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_5097481386743175192782083

509748138674317519278208352333213202450130647500177898548321875556222110965123021685487089897310450795056022912418673244895084553954521519155371698432496

2025-04-16T17:43:54

DS_dtjyh96dypuu_0

1

VASP

DFT

-32.077957

[ [ 0.024163, 0.012806, 0 ], [ -0.023791, -0.013425, -0.000001 ], [ 0.07096, 0.205494, 0.000001 ], [ 0.213274, -0.04004, 0 ], [ -0.213594, 0.040343, 0 ], [ -0.071012, -0.205178, -0.000001 ] ]

[ [ -0.0020923411042698442, 0.0036468513671623288, 0 ], [ 0.0036468513671623288, -0.006446792361033559, -6.241509125883259e-8 ], [ 0, -6.241509125883259e-8, -0.004881609117535814 ] ]

true

null

0.217401

0.153926

null

CO_4189792972709589285620936

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[ [ 3.65074, 2.0544, 0 ], [ 1.39225, 0.78347, 2.07272 ], [ 1.18037, 2.13402, 0 ], [ 2.43471, 4.32983, 0 ], [ 2.60629, 2.93644, 2.07272 ], [ 0.07839, 3.00384, 2.07272 ] ]

[ true, true, true ]

Al2Ni4

AlNi2

A2B

[ "Al", "Ni" ]

[ 0.3333333333333333, 0.6666666666666666 ]

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

6

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_711" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1076500543375781423865305

10765005433757814238653058512523240850328199912499330742143956282950261069772822714261900093757796755865137220820413042815651085305709668880537461215457951

2025-04-16T16:08:10

DS_dtjyh96dypuu_0

1

VASP

DFT

-54.689063

[ [ -0.271114, 0.049599, -0.085687 ], [ 0.636133, -0.419219, -0.630852 ], [ -0.363371, -0.105372, -0.391534 ], [ -0.747614, 0.289012, 0.247671 ], [ -0.411906, 0.231168, 0.223642 ], [ 0.47424, -0.205244, -0.271282 ], [ ...

[ [ 0.16757209942680495, -0.0006028049513778051, 0.0005233505402053112 ], [ -0.0006028049513778051, 0.15827580848944067, -0.0012168446191822 ], [ 0.0005233505402053112, -0.0012168446191822, 0.16443611558159618 ] ]

true

null

2.169525

0.830864

null

CO_4431264424345814092630647

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[ [ 0.814412, 3.3813, -1.47453 ], [ 4.31991, -4.22825, -2.40652 ], [ -0.517118, 1.82295, -5.72417 ] ]

[ [ -0.29048, 1.83553, -5.569 ], [ 2.22179, 2.04766, -3.71803 ], [ 3.33867, -2.6312, -4.11514 ], [ 1.19407, 1.00367, -1.85598 ], [ 3.00489, -0.36282, -3.94232 ], [ 4.33053, -1.51807, -5.84262 ], [ 0.64165, 0.20217,...

[ true, true, true ]

Al3Ni6Ti

A6B3C

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

[ 0.3, 0.6, 0.1 ]

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

10

3

[ 1, 1, 1 ]

[ "train_2nd_stage_697" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1077488461730698074630434

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2025-04-16T21:21:56

DS_dtjyh96dypuu_0

1

VASP

DFT

12.599201

[ [ -0.988384, 17.964698, 6.606929 ], [ 0.090391, 17.150422, -6.495218 ], [ 0.008233, -1.297422, -0.138384 ], [ 0.19513, -16.666718, -1.521949 ], [ 1.339408, -17.133541, -1.762699 ], [ -1.048734, 5.860777, 5.132588 ], [ ...

[ [ -1.4138906226636159, 0.1653400109332066, -0.07869687920988543 ], [ 0.1653400109332066, -1.904549011878828, -0.06735661886397687 ], [ -0.07869687920988543, -0.06735661886397687, -0.6305833494783698 ] ]

true

null

356.32591

67.636924

null

CO_7203828618643163393948032

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[ [ 1.70756, 0.014195, 0.154822 ], [ 0.001215, 3.7413, -0.026005 ], [ 0.002343, -0.001351, 12.4439 ] ]

[ [ 0.05761, 3.5304, 0.18706 ], [ 1.69913, 3.55283, 4.1559 ], [ 0.0289, 0.20432, 8.30594 ], [ 0.94446, 1.99446, 12.2472 ], [ 0.76153, 1.97134, 4.46119 ], [ 0.02826, 2.42202, 6.30985 ], [ 0.03374, 2.41471, 10.10...

[ true, true, true ]

Al7NiTi4

A7B4C

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

[ 0.5833333333333334, 0.08333333333333333, 0.3333333333333333 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_1650", "train_1st_stage_1250", "train_1st_stage_1850", "train_1st_stage_1450" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1077516989754848287658634

10775169897548482876586348792414628223968256434444565833820652984167843556476412463657031395994767556730549677850460945801863000251894317120155188071077204

2025-04-16T17:28:31

DS_dtjyh96dypuu_0

1

VASP

DFT

-70.278412

[ [ -0.011451, 0.005622, 0.004444 ], [ 0.011354, -0.005189, -0.004784 ], [ -0.013674, -0.0279, 0.005961 ], [ 0.007321, 0.030241, -0.003473 ], [ -0.012153, -0.00744, 0.009171 ], [ 0.006927, 0.000075, 0.003257 ], [ 0.003...

[ [ -0.0008661342213988197, 0.00008382346756061215, 0.00013793735168202002 ], [ 0.00008382346756061215, -0.0011222233408338096, 0.00036968458552606536 ], [ 0.00013793735168202002, 0.00036968458552606536, -0.0010196753458955477 ] ]

true

null

0.031637

0.017275

null

CO_1048313715492468462718874

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[ [ 2.307542, 3.864316, 1.672217 ], [ 4.28726, -1.803577, -1.748833 ], [ -1.879238, 5.862969, -3.592982 ] ]

[ [ 3.24297, 3.73244, 1.0599 ], [ 2.07514, 1.80622, 0.2296 ], [ 2.37797, 1.10954, -2.15963 ], [ 2.23122, 7.38241, -1.92791 ], [ 4.68507, 2.21036, -0.9551 ], [ 0.12051, 2.32324, -1.4842 ], [ 2.43478, 3.91751, -1...

[ true, true, true ]

AlNi3Ti6

A6B3C

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

[ 0.1, 0.3, 0.6 ]

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

10

3

[ 1, 1, 1 ]

[ "train_1st_stage_308" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1078140451429887644575573

10781404514298876445755735311642872765575687282564464978776876512156724955597191670858657229074333213564987374875825899447876728909219440992175569857233179

2025-04-16T18:35:23

DS_dtjyh96dypuu_0

1

VASP

DFT

-154.704269

[ [ 0.072663, 0.070658, 0.072763 ], [ -0.072562, -0.072599, 0.071115 ], [ -0.070498, 0.073714, -0.071618 ], [ 0.071147, -0.072564, -0.071708 ], [ -0.000055, -0.00018, -0.000398 ], [ -0.029681, -0.029926, 0.250018 ], [ ...

[ [ -0.0329554802601199, -0.00002908543252661598, 0.000020222489567861755 ], [ -0.00002908543252661598, -0.03296590358036012, -0.000025777432689897855 ], [ 0.000020222489567861755, -0.000025777432689897855, -0.03294056305330904 ] ]

true

null

0.275749

0.23612

null

CO_8799927921240717194767035

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[ [ 4.33824, -4.33824, 4.33824 ], [ -4.33824, -4.33824, -4.33824 ], [ 4.33824, 4.33824, -4.33824 ] ]

[ [ -1.64762, -1.64762, -1.64762 ], [ 1.64762, 1.64762, -1.64762 ], [ 1.64762, -1.64762, 1.64762 ], [ 2.69063, -2.69063, -2.69063 ], [ 0, 0, 0 ], [ 0.78985, 0.78985, -6.25374 ], [ -0.78985, -0.78985, -6.25374 ...

[ true, true, true ]

Al5Ni24

A24B5

[ "Al", "Ni" ]

[ 0.1724137931034483, 0.8275862068965517 ]

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

29

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_155" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1079271347085670314596326

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2025-04-16T21:37:22

DS_dtjyh96dypuu_0

1

VASP

DFT

-33.544166

[ [ -0.000055, -0.001195, -0.000106 ], [ 0.00014, 0.001191, -0.000104 ], [ 0.00001, -0.000001, 0.00001 ], [ -0.000073, -0.00006, 0.000069 ], [ -0.000067, 0.00006, 0.000071 ], [ 0.000045, 0.000006, 0.000061 ] ]

[ [ 0.00847247414783897, 0.0000033079998367181266, 6.241509125883259e-8 ], [ 0.0000033079998367181266, 0.008415301924245878, -6.241509125883259e-8 ], [ 6.241509125883259e-8, -6.241509125883259e-8, 0.11963069334034811 ] ]

true

null

0.001204

0.000454

null

CO_3180595508101260066293206

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[ [ 2.57017, -4.45167, 0 ], [ 2.57017, 4.45167, 0 ], [ 0, 0, 4.17601 ] ]

[ [ 2.57017, 1.48419, 0 ], [ 2.57017, -1.48419, 0 ], [ 0, 0, 0 ], [ 1.28509, -2.22583, 2.088 ], [ 1.28509, 2.22583, 2.088 ], [ 2.57017, 0, 2.088 ] ]

[ true, true, true ]

Al2NiTi3

A3B2C

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

[ 0.3333333333333333, 0.16666666666666666, 0.5 ]

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

6

3

[ 1, 1, 1 ]

[ "train_1st_stage_2383" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1077659635483625542006579

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2025-04-16T20:26:39

DS_dtjyh96dypuu_0

1

VASP

DFT

-30.136558

[ [ -0.000094, -0.000205, 0.000007 ], [ 0.000062, -0.000362, -0.000006 ], [ -0.112151, -0.111961, 0.000468 ], [ 0.112178, 0.112378, -0.000466 ], [ -0.109278, 0.109355, -0.000001 ], [ 0.109283, -0.109206, -0.000002 ] ]

[ [ -0.035099625890134566, 0.000013044754073096008, 0.000013980980441978496 ], [ 0.000013044754073096008, -0.03509968830522583, 0.000013856150259460833 ], [ 0.000013980980441978496, 0.000013856150259460833, 0.039722898944950076 ] ]

true

null

0.158786

0.10449

null

CO_4834120430145794568997856

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[ [ -2.87547, 2.87547, 2.31062 ], [ 2.87547, -2.87547, 2.31062 ], [ 2.87547, 2.87547, -2.31062 ] ]

[ [ 0, 0, 1.15531 ], [ 0, 0, 3.46593 ], [ 0.88622, 3.76169, 0 ], [ 1.98925, -0.88622, 2.31062 ], [ 0.88622, 1.98925, 2.31062 ], [ 1.98925, 0.88622, 0 ] ]

[ true, true, true ]

Al2Ni4

AlNi2

A2B

[ "Al", "Ni" ]

[ 0.3333333333333333, 0.6666666666666666 ]

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

6

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2125" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5114175566730838954866589

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2025-04-16T21:22:14

DS_dtjyh96dypuu_0

1

VASP

DFT

-50.669059

[ [ -38.620712, -7.591612, 0.7832 ], [ 3.226032, 3.713572, 1.427778 ], [ -3.352637, 1.701722, -0.774744 ], [ 1.28577, -1.500703, -0.457074 ], [ -0.825778, -2.552433, 0.378915 ], [ -3.365574, -2.732191, 1.350731 ], [ 3....

[ [ 0.4789955676776781, 0.09155438800920493, -0.013757159924724325 ], [ 0.09155438800920493, 0.1484216514664049, -0.001352160537031349 ], [ -0.013757159924724325, -0.001352160537031349, 0.05776167171493906 ] ]

true

null

39.391643

9.41401

null

CO_4346383502685797742634018

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7338410762077515889235979669253294435248392610765452148594543316960316803558040994126548588878550178752421632817772641475993825735684261889355252075211996

[ [ 2.35738, 0.052649, 4.13347 ], [ -1.2548, 6.48653, 0.000108 ], [ -2.35836, -0.051886, 4.1368 ] ]

[ [ -0.68895, 0.55074, 6.23447 ], [ 1.02574, 6.31577, 4.13371 ], [ -1.09676, 6.28785, 4.13464 ], [ -1.19778, 2.32482, 4.21266 ], [ 1.24148, 2.38547, 4.06218 ], [ 0.10141, 4.40081, 4.04008 ], [ -2.48602, 4.31427, ...

[ 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_1268", "train_1st_stage_1668", "train_1st_stage_1468", "train_1st_stage_1868" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5117086893397767601749370

5117086893397767601749370219949955455499189642550665943456931369455779430940114570956172766364996511771439489228795166683605789680725028784642969632745848

2025-04-16T21:23:51

DS_dtjyh96dypuu_0

1

VASP

DFT

-72.330845

[ [ -0.028415, -0.03474, -0.016641 ], [ -0.001704, -0.00182, 0.001339 ], [ 0.03633, 0.035364, 0.019475 ], [ 0.008672, -0.034646, 0.031926 ], [ -0.009308, 0.035219, -0.040336 ], [ -0.002542, -0.006207, 0.001957 ], [ -0....

[ [ -0.004255273676753429, 0.00657929959977606, 0.009068163778813268 ], [ 0.00657929959977606, 0.0013388037075019589, -0.0050108707715328564 ], [ 0.009068163778813268, -0.0050108707715328564, 0.0007195211720318219 ] ]

true

null

0.411257

0.126396

null

CO_1137190263197666679629251

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9922271358367144032720107056435848722458239315980317011422784555326688793235574585689789975340068490971586475889152663065785051676044288871712237939643135

[ [ 0.135128, 4.92626, -0.114499 ], [ -5.45424, -0.055349, 4.16626 ], [ 3.11645, 0.009347, 4.08 ] ]

[ [ 3.0853, 0.7527, 4.08649 ], [ -3.25522, 2.0135, 4.09695 ], [ -1.0254, 3.33885, 4.02114 ], [ 1.54212, 0.74808, 2.06619 ], [ 0.51805, 3.34348, 6.0418 ], [ 1.09773, 4.50914, 3.99654 ], [ -3.18766, 4.4765, 4.039...

[ true, true, true ]

Al5Ni3Ti4

A5B4C3

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

[ 0.4166666666666667, 0.25, 0.3333333333333333 ]

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

12

3

[ 1, 1, 1 ]

[ "train_1st_stage_791" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5123233985372449494685869

5123233985372449494685869326236238249148441590996398003183708669157995332548520951382447469240420376855946055905709492093954954090386733237440435400327399

2025-04-17T18:16:17

DS_dtjyh96dypuu_0

1

VASP

DFT

-19.702971

[ [ -0.000001, 0.000028, -0.065235 ], [ -0.000002, -0.000034, 0.06527 ], [ 0.000003, 0.000005, -0.000035 ] ]

[ [ -0.0025744352691530674, 0, 0 ], [ 0, -0.00257374870314922, -6.241509125883259e-8 ], [ 0, -6.241509125883259e-8, 0.0006987369466426306 ] ]

true

null

0.06527

0.043513

null

CO_7315122527905513135083216

7315122527905513135083216204396453669221431509756708939626149231292680128201800306889560218065837849880917967458241477611699767269327389897563567522376732

2164287359135334191767955063719105939681998249494689162260682550839195374844304278409563447775957292576887789721949619318706606401233829614645607626872479

[ [ 2.0264, -3.50983, 0 ], [ 2.0264, 3.50983, 0 ], [ 0, -0.000001, 2.5886 ] ]

[ [ 2.0264, 1.16994, 0.83446 ], [ 2.0264, -1.16994, 1.75414 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Ni2Ti

A2B

[ "Ni", "Ti" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 28, 28, 22 ]

3

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_416" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5120198580684152615285603

5120198580684152615285603617703865371497546786586540531422880346076235572130511570282221820803341917794678246921929696556044795294655010074293808807868205

2025-04-16T16:09:56

DS_dtjyh96dypuu_0

1

VASP

DFT

-42.453081

[ [ 0.984778, 0.487869, -0.489788 ], [ -0.316179, 0.035445, -0.073073 ], [ 0.222865, 0.104553, -0.106158 ], [ -0.222899, -0.104602, 0.106209 ], [ 0.315948, -0.035521, 0.073109 ], [ -0.984603, -0.487852, 0.489694 ], [ 0...

[ [ 0.043422803139682414, 0.002611322588087037, -0.0004653669204258557 ], [ 0.002611322588087037, 0.05316355194190086, 0.01225882324396479 ], [ -0.0004653669204258557, 0.01225882324396479, 0.05300414379882581 ] ]

true

null

1.203202

0.53057

null

CO_5509123914591067261017810

5509123914591067261017810226051205494711951126168998023379443746145645440087197265874819744925913929450727996670376711729056096228096863951863931702819384

1306860962661080868138021683708698091291319079925941964840933296085188763324513114330103430796395030984053720354215189948251261017405403946740238805747529

[ [ 0.038976, 1.91275, 1.83866 ], [ 5.69157, 0.637509, -2.70829 ], [ -3.44753, 5.66532, -5.79862 ] ]

[ [ 2.20352, 7.76397, -6.21037 ], [ 2.2051, 2.2579, -0.46852 ], [ 4.02972, 2.43034, -2.62274 ], [ 0.04036, 2.00476, -2.07637 ], [ 1.90396, 4.08995, -2.39193 ], [ -1.54199, 4.24921, -2.4487 ], [ 1.67949, 5.9466, ...

[ true, true, true ]

Al8Ni2

Al4Ni

A4B

[ "Al", "Ni" ]

[ 0.8, 0.2 ]

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

10

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_676" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5108305262498401070977188

5108305262498401070977188921247538180765420674313862047752757293123987381513870118799603318716824921683782572656260484689394952346204950137883068660045088

2025-04-16T16:45:12

DS_dtjyh96dypuu_0

1

VASP

DFT

-69.603394

[ [ -0.000202, -0.000064, -0.000017 ], [ -0.417401, -0.359677, 0.037033 ], [ 0.000085, 0.00001, 0.00013 ], [ 0.417537, 0.359232, -0.036601 ], [ 0.072545, -0.100095, 0.17462 ], [ -0.214092, 0.526933, -0.779512 ], [ -0.1...

[ [ 0.02226202750492663, 0.006374578100447089, -0.0009085764834548259 ], [ 0.006374578100447089, 0.018625037722183196, 0.001705929274286412 ], [ -0.0009085764834548259, 0.001705929274286412, 0.012433585499489521 ] ]

true

null

0.964952

0.518416

null

CO_7116600430759832982169686

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8684500083241347419224715784794079584106860746931781415888180859204474069080198725249843442274307102034482313743594874689388586229176891148631503044909029

[ [ 2.15486, -2.75733, -2.4576 ], [ -0.250277, 3.40515, -4.03988 ], [ 6.52815, 1.65381, 0.148165 ] ]

[ [ -0.20918, 3.40609, -4.03987 ], [ 6.69025, 0.40733, -2.06647 ], [ -0.08406, 1.70352, -2.01993 ], [ 1.82467, 1.89619, -4.28282 ], [ 4.53094, -0.96869, -2.41595 ], [ 2.13768, 0.21159, -2.11832 ], [ 4.48206, 1.7542...

[ true, true, true ]

AlNi3Ti6

A6B3C

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

[ 0.1, 0.3, 0.6 ]

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

10

3

[ 1, 1, 1 ]

[ "train_2nd_stage_713" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5106883489940010516649565

510688348994001051664956500663716010479096522925089016648288086680353118196604778651984576211617547252644134611783363084126367264427149613016820637337106

2025-04-16T21:56:50

DS_dtjyh96dypuu_0

1

VASP

DFT

-7.42762

[ [ 0, 0.000001, -0.000022 ], [ 0, -0.000001, 0.000022 ] ]

[ [ -0.0013736937435156462, 0, 0 ], [ 0, -0.0013739434038806816, 0 ], [ 0, 0, 0.0006637220804464257 ] ]

true

null

0.000022

null

CO_8711530732893218856644268

871153073289321885664426866953622071396785481282396137838590438603519719237165058830211724664043519851467336901257341675821000376981111957758930751544037

[ [ 2.8428, 0, 0 ], [ -1.4214, 2.46193, 0 ], [ 0, 0, 4.71675 ] ]

[ [ 0, 0, 0 ], [ 1.4214, 0.82065, 2.35837 ] ]

[ true, true, true ]

Al2

Al

A

[ "Al" ]

[ 1 ]

[ 13, 13 ]

2

1

3

[ 1, 1, 1 ]

[ "train_1st_stage_782" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5107651350871766618945086

5107651350871766618945086110974180869390029352178291937966893829312970430196070903555379609241207520622315384923186812454286998512206242705506999501123251

2025-04-16T20:14:53

DS_dtjyh96dypuu_0

1

VASP

DFT

-28.242851

[ [ 0.000001, 0.000002, -0.000003 ], [ 0.000004, 0.000004, 0.000002 ], [ 0.000003, 0.000005, 0.000001 ], [ -0.000007, -0.000011, 0 ] ]

[ [ -0.00947542224927715, -6.241509125883259e-8, -6.241509125883259e-8 ], [ -6.241509125883259e-8, -0.009476108815280998, 1.2483018251766518e-7 ], [ -6.241509125883259e-8, 1.2483018251766518e-7, -0.009507628436366709 ] ]

true

null

0.000013

0.000007

null

CO_6974019004119514542794882

6974019004119514542794882939723212824067524233563924507477087848274042380443998527252079369109262248231589518855741773419250224979640751348683369822800627

1513414954702738284029646646737236664762511626543973252396010882899270177613560303681972101674709246759725825503884624880459130869327472962410208460297085

[ [ 0, 3.99938, 0 ], [ 3.99938, 0, 0 ], [ 0, 0, -3.99938 ] ]

[ [ 0, 0, 0 ], [ 1.99969, 1.99969, 0 ], [ 1.99969, 0, -1.99969 ], [ 0, 1.99969, -1.99969 ] ]

[ true, true, true ]

AlTi3

A3B

[ "Al", "Ti" ]

[ 0.25, 0.75 ]

[ 13, 22, 22, 22 ]

4

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_595" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5105774436034381858078531

5105774436034381858078531585702547007773533293815549435190786511744625217585588424401695654376591516286709084012385973933988790651905833478216857997182299

2025-04-16T21:43:25

DS_dtjyh96dypuu_0

1

VASP

DFT

-86.193431

[ [ -0.026636, 0.000022, 0.350648 ], [ -0.015166, -0.000493, 0.147681 ], [ 0.017634, -0.001731, 0.004921 ], [ 0.021618, -0.002484, -0.071588 ], [ 0.028526, 0.002657, 0.073017 ], [ -0.005145, 0.000345, -0.00287 ], [ -0....

[ [ 0.09337397516467368, -0.0004450820157667351, -0.0025330540636484614 ], [ -0.0004450820157667351, 0.09335443924110966, 0.0014457831739195979 ], [ -0.0025330540636484614, 0.0014457831739195979, 0.07607819164102984 ] ]

true

null

2.043487

0.424539

null

CO_1285367179868094907222797

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12848728550790381162044506918940498073550519164031915751682703821994704210295837109424901213375303493478000605899488616369784588994368239492121890912637710

[ [ 2.60297, 0.000111, 0.031919 ], [ -1.30105, 2.254, -0.031799 ], [ 0.000049, -0.000029, 29.8095 ] ]

[ [ -1.2609, 2.25369, 0.02862 ], [ -1.2697, 2.25393, 4.23117 ], [ -1.29003, 2.25396, 8.48465 ], [ 0.01243, 0.00025, 12.7307 ], [ 1.3118, 0.75133, 2.18404 ], [ 1.32617, 0.75143, 6.39957 ], [ 1.33232, 0.75144, 10...

[ true, true, true ]

Ni8Ti6

Ni4Ti3

A4B3

[ "Ni", "Ti" ]

[ 0.5714285714285714, 0.42857142857142855 ]

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

14

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2212" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5103249412477546026925830

5103249412477546026925830573873362166429489265396142617983465054763210427233748213878786862086406244043916774203581472018699993961303543978498598432208484

2025-04-16T21:51:46

DS_dtjyh96dypuu_0

1

VASP

DFT

-15.858248

[ [ -0.044683, -0.044681, -0.299855 ], [ 0.0447, 0.0447, 0.299854 ], [ -0.000018, -0.000019, 0.000001 ] ]

[ [ 0.01597351981532547, -0.00010080037238301463, 0.0005209787667374756 ], [ -0.00010080037238301463, 0.015973582230416727, 0.0005209787667374756 ], [ 0.0005209787667374756, 0.0005209787667374756, 0.0034812017149613867 ] ]

true

null

0.306445

0.204304

null

CO_5471842713116509278040159

5471842713116509278040159225288867254408948952860033444717113470082285648908816682882882801984631884816370884901639699233691255135917760306576954348030722

12991427359318855522721249403658465344574143485770771077459977264253375602127297162858595236470494786786352617054652282445304389130559126805477271268295710

[ [ -1.75459, 1.46048, 5.00712 ], [ 1.46048, -1.75459, 5.00712 ], [ 1.76119, 1.76119, -4.8976 ] ]

[ [ -0.0854, -0.0854, 3.38075 ], [ 1.55247, 1.55247, 1.73589 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Al2Ti

A2B

[ "Al", "Ti" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 13, 13, 22 ]

3

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_626" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5110235056238865093033934

5110235056238865093033934422561508150524638910548628696844974224902962339445499713024989761940776565331002976709754636932028223337910635914645432843037073

2025-04-16T16:07:30

DS_dtjyh96dypuu_0

1

VASP

DFT

-81.570748

[ [ -0.018988, -0.000006, -0.044403 ], [ -0.01888, 0.000014, -0.044055 ], [ -0.158516, 0.000018, -0.371431 ], [ -0.158817, 0.000038, -0.372001 ], [ -0.053951, 0.000003, -0.126759 ], [ -0.053888, 0.000049, -0.126572 ], [ ...

[ [ -0.004898523607266957, -4.993207300706607e-7, 0.002640844926252465 ], [ -4.993207300706607e-7, -0.006191202562328639, -0.0000011234716426589865 ], [ 0.002640844926252465, -0.0000011234716426589865, 0.00008351139210431799 ] ]

true

null

0.464956

0.2788

null

CO_3603200431210154412191382

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7218756922271131780595199104032803154809976549968095853572061242135338730168105609669503539342251004028654497042290316040389119296026153841872248101432218

[ [ 1.9252, -2.09422, -0.82218 ], [ 1.92606, 2.09341, -0.822216 ], [ -0.000749, 0.000174, 21.3267 ] ]

[ [ 1.90842, -1.04727, 4.47162 ], [ 1.90845, 1.04665, 15.1349 ], [ 2.7339, 1.04635, 1.07181 ], [ 2.73308, -1.04737, 11.7351 ], [ 2.22606, -1.04737, -0.11655 ], [ 2.2261, 1.04653, 10.5467 ], [ 1.34986, 1.04665, ...

[ true, true, true ]

Al4Ni8Ti2

Al2Ni4Ti

A4B2C

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

[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]

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

14

3

[ 1, 1, 1 ]

[ "train_2nd_stage_177" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5110961521403851054077324

5110961521403851054077324208196308155805054679386589246961834063896989627569835317899678412550026857489321544506804229283679840503971780133273371282838342

2025-04-16T18:23:00

DS_dtjyh96dypuu_0

1

VASP

DFT

-38.015269

[ [ 0, 0.000066, 0.000046 ], [ 0, -0.33742, 0.000022 ], [ 0, 0.337285, 0.000022 ], [ 0, -0.000066, -0.000018 ], [ 0, 0.759536, -0.000035 ], [ 0, -0.759401, -0.000038 ] ]

[ [ 0.0020595107662676987, -6.241509125883259e-8, 0 ], [ -6.241509125883259e-8, 0.0005078715975731207, 0 ], [ 0, 0, -0.0016671695026146771 ] ]

true

null

0.759536

0.365632

null

CO_1237263103021750810312796

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13389040966723202736975900116488528686653434688275066692707265029592432104904069286559622481090537149567106889950307668122127992824230355503758847553304504

[ [ 1.56994, -6.24726, 0 ], [ 1.56994, 6.24726, 0 ], [ 0, 0, 4.02309 ] ]

[ [ 0, 0, 0 ], [ 1.56994, -2.04847, 0 ], [ 1.56994, 2.04847, 0 ], [ 1.56994, 0, 2.01155 ], [ 1.56994, -4.26914, 2.01155 ], [ 1.56994, 4.26914, 2.01155 ] ]

[ true, true, true ]

AlNi3Ti2

A3B2C

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

[ 0.16666666666666666, 0.5, 0.3333333333333333 ]

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

6

3

[ 1, 1, 1 ]

[ "train_2nd_stage_110" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1079332575894128475902166

10793325758941284759021668653514729386106464150765142527017603711618063275510597834657784664222691583394153373415188961393078247207226187698268218284534019

2025-04-16T16:50:04

DS_dtjyh96dypuu_0

1

VASP

DFT

-54.229449

[ [ 0.000046, -0.006381, 0.00636 ], [ 0.000045, -0.003579, 0.003573 ], [ -0.000044, 0.003446, -0.003446 ], [ -0.000035, 0.005838, -0.005839 ], [ 0.000005, 0.000263, -0.000253 ], [ -0.000004, -0.000335, 0.000332 ], [ -0...

[ [ 0.00039265333910931574, 2.4966036503533035e-7, -5.617358213294933e-7 ], [ 2.4966036503533035e-7, 0.00006628482691688019, 0.0002856738726916767 ], [ -5.617358213294933e-7, 0.0002856738726916767, 0.00006703380801198618 ] ]

true

null

0.013516

0.006753

null

CO_2179222875000147041615495

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2353342419524759430371392319841038362285060032103439022958345828035494081310021387745648554350963194988131858535763763437158202456321378559275826838822793

[ [ 0.000001, 2.19058, 2.190574 ], [ 3.099435, -0.000043, 0.000039 ], [ 0.000034, 7.511402, -7.511426 ] ]

[ [ 3.08874, 0.00186, -0.00166 ], [ 1.53904, 2.06229, 0.12849 ], [ 1.53898, 3.90173, -1.71095 ], [ 3.08871, 3.77158, -3.77138 ], [ 3.08875, 5.64235, -5.64217 ], [ 3.08878, 1.8867, -1.8865 ], [ 1.53905, 5.69297, ...

[ 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_1st_stage_139" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1080618663007951134281545

10806186630079511342815455977131059404462291908911584267450682520285599098609330572902491595472780886451417152547051183649647643743588852191819272892298169

2025-04-17T18:37:27

DS_dtjyh96dypuu_0

1

VASP

DFT

-46.960461

[ [ -0.150829, 0.007215, -0.129435 ], [ -0.148577, -0.081647, 0.078968 ], [ 0.000227, -0.00025, -0.000133 ], [ 0.14852, 0.081732, -0.078656 ], [ 0.150439, -0.007651, 0.129497 ], [ -0.006343, 0.198191, -0.060873 ], [ -0...

[ [ -0.016295456856038528, 0.007104959498357947, 0.0017998015715396964 ], [ 0.007104959498357947, -0.01324410787457672, 0.0009571354244541975 ], [ 0.0017998015715396964, 0.0009571354244541975, -0.006502404207345178 ] ]

true

null

0.42345

0.220605

null

CO_1397135186825425068817885

1397135186825425068817885145487669905374773898959527871990383189250253791691137497529262212573249590533235040137474838847655313473973145744928069828468407

6689975044911340060031127968408383901939660151855242039507354874666087557251755534817024062914168834597630169736369785961481843364295797520591457605074986

[ [ 3.31256, 4.61601, 1.85037 ], [ 6.11344, 0.438134, -2.42238 ], [ 0.542547, 1.92151, -5.63222 ] ]

[ [ 3.98891, 5.89409, -4.05422 ], [ 2.00147, 2.1601, -0.26842 ], [ 5.37565, 4.70869, -0.22638 ], [ 5.43728, 2.64126, -2.03471 ], [ 7.30494, 5.4448, -2.03076 ], [ 3.15075, 4.19462, -1.74902 ], [ 1.71284, 2.38125, ...

[ true, true, true ]

Al9Ni2

A9B2

[ "Al", "Ni" ]

[ 0.8181818181818182, 0.18181818181818182 ]

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

11

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_955" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1080263622296181689369813

10802636222961816893698134646346942623204313207958053114440917789730698563001828658963525703248734326230092156189904034523794966843615571112315679993043081

2025-04-16T18:49:16

DS_dtjyh96dypuu_0

1

VASP

DFT

-90.616202

[ [ 0.036173, -0.088374, 0.110376 ], [ 0.036339, 0.088432, -0.110368 ], [ -0.036674, -0.088293, -0.110143 ], [ -0.036104, 0.088276, 0.110125 ], [ -0.036675, 0.088294, -0.110142 ], [ -0.036102, -0.088285, 0.110127 ], [ ...

[ [ -0.032633792879771875, 0, 0.000012607848434284181 ], [ 0, 0.018465629579108137, 0 ], [ 0.000012607848434284181, 0, -0.012580260963947777 ] ]

true

null

0.312473

0.199643

null

CO_1093064101100319261654416

10930641011003192616544169212281650996776583738252244146658837299381983485641899133922790282545511904350656748993358231020009765730446493369615299185734945

12017314581691436024647389666228195150000439900225885007794629302501549142355313048095004548424379479240529288666477047883112742058140310362962226060315617

[ [ 4.92471, 0, 0 ], [ 0, 6.72628, 0 ], [ 0, 0, 7.06997 ] ]

[ [ 0.51386, 0.34198, 1.26438 ], [ 2.97622, 6.3843, 2.2706 ], [ 4.41085, 3.70512, 5.80559 ], [ 1.9485, 3.02116, 4.79937 ], [ 4.41085, 6.3843, 5.80559 ], [ 1.9485, 0.34198, 4.79937 ], [ 0.51386, 3.02116, 1.26438...

[ true, true, true ]

Al8Ni4Ti4

Al2NiTi

A2BC

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

[ 0.5, 0.25, 0.25 ]

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

16

3

[ 1, 1, 1 ]

[ "train_2nd_stage_237" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5165348590553423192710515

5165348590553423192710515542274852793630856776728509337595811349402713059476570555515259988464188477938800690173407099571875952230430548983239271492591435

2025-04-16T17:52:39

DS_dtjyh96dypuu_0

1

VASP

DFT

-13.797082

[ [ 0, 0.000043, 0 ], [ 0, -0.000044, 0.000001 ], [ 0, 0.000001, -0.000001 ] ]

[ [ 0.06673746115868925, -6.241509125883259e-8, 1.8724527377649775e-7 ], [ -6.241509125883259e-8, 0.06673852221524065, -1.2483018251766518e-7 ], [ 1.8724527377649775e-7, -1.2483018251766518e-7, -0.04032564148123663 ] ]

true

null

0.000044

0.000029

null

CO_1188765272411434867628752

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2427574458183146531902425250128227029160018787095047585236390056674702106537369668315472275014795034312705175939996763433682616393717086348911024512158607

[ [ 1.88366, -3.26259, 0 ], [ 1.88366, 3.26259, 0 ], [ 0, 0, 4.0834 ] ]

[ [ 1.88366, 1.08753, 2.0417 ], [ 1.88366, -1.08753, 2.0417 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Al2Ti

A2B

[ "Al", "Ti" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 13, 13, 22 ]

3

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_2167" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5152048628180076098736584

5152048628180076098736584397636470345828536569986524314975792061995889944625781699903056001880936332670690793414156105696325561926185760144273776929405973

2025-04-16T20:03:29

DS_dtjyh96dypuu_0

1

VASP

DFT

-49.24004

[ [ 0.195789, -0.340655, -0.000018 ], [ 0.197003, 0.341218, -0.000017 ], [ -0.392735, -0.0005, -0.000021 ], [ -0.000014, -0.000014, -0.000022 ], [ -0.000083, 0.000266, -0.000025 ], [ -0.00884, 0.015324, 0.000032 ], [ -...

[ [ -0.008750720624670846, 0.000011546791882884028, 6.241509125883259e-8 ], [ 0.000011546791882884028, -0.00873648998386383, 1.2483018251766518e-7 ], [ 6.241509125883259e-8, 1.2483018251766518e-7, 0.020278038999082117 ] ]

true

null

0.394005

0.154144

null

CO_8248454749307910097504890

8248454749307910097504890187042452854488925242697329581758418669113347370129220699243985758070754330132438467654718025001532254627361161351656966730329481

9276182208423590480947470275424772692516831906600474587609283844517271162837765328737561828230882324349101147308356331663862344139049668815468503104196612

[ [ 3.29065, -5.69957, 0 ], [ 3.29065, 5.69957, 0 ], [ 0, 0, 3.22133 ] ]

[ [ 5.77955, 1.38866, 0 ], [ 5.77955, -1.38866, 0 ], [ 1.60349, 0, 0 ], [ 3.29065, 1.89986, 0 ], [ 3.29065, -1.89986, 0 ], [ 4.65442, 3.33745, 1.61066 ], [ 4.65442, -3.33745, 1.61066 ], [ 3.85375, 0...

[ true, true, true ]

Al3Ni2Ti3

A3B3C2

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

[ 0.375, 0.25, 0.375 ]

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

8

3

[ 1, 1, 1 ]

[ "train_2nd_stage_413" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5134198440128064600131170

5134198440128064600131170228355672559811593093903817866141568212322779760806184555175766245679218764586227462530523623176471318395039219811355798933887589

2025-04-16T17:52:43

DS_dtjyh96dypuu_0

1

VASP

DFT

-80.293057

[ [ 0.000726, 0.000757, 0.005908 ], [ 0.000622, 0.000675, 0.006746 ], [ -0.025307, -0.022526, -0.230755 ], [ 0.015261, 0.013, 0.143046 ], [ 0.01514, 0.013786, 0.142436 ], [ -0.024527, -0.022264, -0.230365 ], [ -0.02067...

[ [ 0.0031220028647668055, -0.0022808346798715187, 0.0036896681197658874 ], [ -0.0022808346798715187, 0.00011309614536100464, 0.003614582764981512 ], [ 0.0036896681197658874, 0.003614582764981512, 0.03428879143959108 ] ]

true

null

0.233229

0.157285

null

CO_3990684037399317534722303

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[ [ -4.22566, 2.484, 0.221728 ], [ -0.016011, -4.91576, 0.474728 ], [ -1.21774, 2.03193, 8.32056 ] ]

[ [ -3.54834, -1.73532, 0.92315 ], [ -0.97995, -0.12446, 4.67976 ], [ -2.72078, 1.44586, 8.20288 ], [ -3.17041, 1.04904, 4.07875 ], [ -2.73087, -1.01388, 8.42096 ], [ -1.06348, -2.64898, 4.22453 ], [ -3.25331, -1.4...

[ true, true, true ]

Al2Ni4Ti6

AlNi2Ti3

A3B2C

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

[ 0.16666666666666666, 0.3333333333333333, 0.5 ]

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

12

3

[ 1, 1, 1 ]

[ "train_2nd_stage_739" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5141029205813964811282671

5141029205813964811282671482381382393457125907112505791869281243434874336135288435130571947792771641631625460217365591374349593591411660441957651204295069

2025-04-16T19:03:50

DS_dtjyh96dypuu_0

1

VASP

DFT

-63.48213

[ [ 0.000005, 0.000043, 0.075589 ], [ 0.000002, -0.000014, 0.087477 ], [ -0.000019, -0.000004, 0.020252 ], [ -0.000021, 0.000048, -0.050189 ], [ -0.000009, -0.000022, -0.035166 ], [ 0.000021, -0.000005, 0.035853 ], [ 0...

[ [ -0.0028416966899233883, 3.120754562941629e-7, -4.993207300706607e-7 ], [ 3.120754562941629e-7, -0.0028416966899233883, -1.8724527377649775e-7 ], [ -4.993207300706607e-7, -1.8724527377649775e-7, -0.015099271632063 ] ]

true

null

0.087477

0.060195

null

CO_2264026689399928808176480

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13107290040011212871058845360462469469884859470611303030721856949860330734186145606175150405121905036799825570387612482855336838508452899678323815339625458

[ [ 0, 2.85796, -0.000001 ], [ 2.85796, 0, 0 ], [ 0.000002, -0.000003, -18.9558 ] ]

[ [ 0, 2.85795, -0.38683 ], [ 1.42897, 1.42899, -5.41954 ], [ 1.42898, 1.42898, -9.33133 ], [ 0.00001, 2.85794, -15.4031 ], [ 1.42898, 1.42898, -1.81815 ], [ 2.85795, 0.00001, -3.46337 ], [ 2.85795, 0.00001, -7...

[ true, true, true ]

Al4NiTi5

A5B4C

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

[ 0.4, 0.1, 0.5 ]

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

10

3

[ 1, 1, 1 ]

[ "train_1st_stage_513" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5137325154839766688825111

5137325154839766688825111370562466713165377580389525844481451704629466031619795906192888724895349151996439232423680237919778004892445534806782397424878794

2025-04-16T21:29:37

DS_dtjyh96dypuu_0

1

VASP

DFT

-82.891918

[ [ 0.103367, 0.089086, 0.074324 ], [ -0.0385, 0.100604, -0.110798 ], [ 0.040637, -0.017163, -0.0197 ], [ -0.002488, -0.08315, 0.132478 ], [ -0.062187, -0.107534, -0.093464 ], [ -0.041215, 0.017626, 0.01863 ], [ 0.2622...

[ [ 0.03529011674865653, -0.006830395511910343, 0.008803336546602042 ], [ -0.006830395511910343, 0.013280246212415586, 0.004626705884834742 ], [ 0.008803336546602042, 0.004626705884834742, 0.048268648409926916 ] ]

true

null

0.332917

0.211444

null

CO_4206886349707707472184865

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[ [ 1.59889, 4.71082, -0.939146 ], [ 3.77029, -1.6387, -1.80096 ], [ -3.10379, -0.204788, -6.3114 ] ]

[ [ 2.02587, 2.82163, -8.80147 ], [ 1.67006, 1.65143, -1.63153 ], [ 2.96699, -0.60421, -3.71353 ], [ 1.2451, 3.85798, -4.52893 ], [ 2.40356, 0.47582, -5.8763 ], [ -0.09414, 2.65224, -6.23601 ], [ 2.78298, 3.84558, ...

[ true, true, true ]

Ni6Ti6

NiTi

AB

[ "Ni", "Ti" ]

[ 0.5, 0.5 ]

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

12

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_812" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5139104397053455087255241

5139104397053455087255241727543457182532288354547811698098043859955884238061921888016834078688303011137574884796693554645532046638439398124470138988818082

2025-04-16T17:41:42

DS_dtjyh96dypuu_0

1

VASP

DFT

-51.362446

[ [ -0.000007, 0.000011, 0.000088 ], [ 0.038265, 0.038261, -0.628864 ], [ -0.038287, -0.038283, 0.629039 ], [ 0.000996, -0.000976, -0.000165 ], [ -0.000981, 0.000995, -0.000166 ], [ -0.000007, -0.000023, 0.000324 ], [ ...

[ [ 0.013897032144235369, -0.00018281380229712062, 0.0026180010028517323 ], [ -0.00018281380229712062, 0.013895971087683966, 0.0026180010028517323 ], [ 0.0026180010028517323, 0.0026180010028517323, -0.0295077954491645 ] ]

true

null

1.314507

0.486817

null

CO_5623573243364172459752143

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[ [ 3.83785, -0.007255, 0.236042 ], [ -0.007255, 3.83785, 0.236042 ], [ 1.52105, 1.52105, 6.63405 ] ]

[ [ 5.35527, 3.43271, 6.98811 ], [ 3.73062, 3.73062, 2.09446 ], [ 1.62102, 1.62102, 5.01167 ], [ 3.63709, 1.71455, 3.55307 ], [ 1.71455, 3.63709, 3.55307 ], [ 3.43271, 5.35527, 6.98811 ], [ 3.54321, 3.54321, 5....

[ true, true, true ]

Ni6Ti2

Ni3Ti

A3B

[ "Ni", "Ti" ]

[ 0.75, 0.25 ]

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

8

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_304" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5137963329119591849746453

513796332911959184974645310899234473189433581148490856126354521640887041830020424400863469206017672202224817814504557918257591807983925488641462282621334

2025-04-16T19:49:36

DS_dtjyh96dypuu_0

1

VASP

DFT

-66.983033

[ [ 0.000109, 0.000741, -0.000855 ], [ 0.000814, 0.012209, -0.013599 ], [ -0.000016, -0.003079, 0.003702 ], [ -0.000256, -0.000142, 0.000347 ], [ 0.00024, 0.002662, -0.003359 ], [ -0.000703, -0.011875, 0.013249 ], [ 0....

[ [ 0.004282861147089832, -0.000008488452411201232, 0.000006241509125883258 ], [ -0.000008488452411201232, 0.004158343040028462, 0.00009986414601413213 ], [ 0.000006241509125883258, 0.00009986414601413213, 0.004178503114505064 ] ]

true

null

0.018294

0.005142

null

CO_6490264427553448615658950

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10685483180495549052007308004070882256919813457926160535885104050243446935418718535387154294408018907107677374568410686999045080862809984268242515841846627

[ [ 4.167634, -0.423733, -0.15248 ], [ 0.106405, 3.984151, -8.163197 ], [ -1.721468, 2.912406, 2.475001 ] ]

[ [ 0.11442, 3.98684, -8.15487 ], [ 2.24969, 1.30528, 0.03519 ], [ 0.10764, 1.65684, -1.86924 ], [ 2.14476, 1.78335, -4.14987 ], [ 2.46117, 4.82168, -3.95523 ], [ 0.31894, 5.17305, -5.85934 ], [ 0.31695, 2.92183, ...

[ true, true, true ]

AlNi5Ti4

A5B4C

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

[ 0.1, 0.5, 0.4 ]

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

10

3

[ 1, 1, 1 ]

[ "train_1st_stage_187" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_5136368517212159017743724

5136368517212159017743724163314668823618489813024909277777995245366201578856451813808585858968304537415320607309518208416434819901620447901663676156807057

2025-04-16T18:38:16

DS_dtjyh96dypuu_0

1

VASP

DFT

-53.115179

[ [ 0.012792, -0.002022, -0.012115 ], [ -0.012738, 0.001978, 0.01203 ], [ 0.000605, -0.000165, -0.000657 ], [ 0.000965, -0.000023, -0.000795 ], [ 0.002969, -0.00056, -0.002664 ], [ -0.000166, 0.000021, 0.000153 ], [ -0...

[ [ 0.0004042625460834586, 0.000003183169654200462, -0.000010298490057707376 ], [ 0.000003183169654200462, 0.0004758526557573396, -0.000004681131844412444 ], [ -0.000010298490057707376, -0.000004681131844412444, 0.00040101696133799936 ] ]

true

null

0.017734

0.005978

null

CO_1261973710832084581674565

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11405916088534830103186949627742142566602107874462696722023364786100430017392853146798933621587094943021109359875596278226437616056214804672673539902338225

[ [ 0.370454, 4.130006, -0.301323 ], [ 3.680562, 1.301898, -6.304845 ], [ -2.849586, 0.034254, -3.02651 ] ]

[ [ -2.28452, 4.15476, -3.48346 ], [ 1.0392, 1.74213, -3.78544 ], [ -1.42767, 1.92444, -4.31577 ], [ 0.1825, 3.97259, -2.95297 ], [ -0.15836, 3.81751, -5.48883 ], [ 1.03239, 1.5344, -6.63623 ], [ -1.08691, 2.0794, ...

[ 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_301" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1031770865241417403829310

10317708652414174038293106038888982537025878350491371122291188990280263508824535793384144045588140979254697191088222998448651513383330358541101637007630863

2025-04-16T16:08:33

DS_dtjyh96dypuu_0

1

VASP

DFT

-57.050838

[ [ 0.166834, 0.087934, 0.000001 ], [ 0.039482, 0.020801, 0.000001 ], [ 0.158523, 0.100009, 0.000001 ], [ -0.187122, -0.026527, 0.000002 ], [ -0.058449, 0.020272, 0.000003 ], [ -0.0081, -0.058491, 0.000001 ], [ -0.1143...

[ [ -0.002124921781906955, -0.009002440687717717, 0 ], [ -0.009002440687717717, 0.007840084443204477, 6.241509125883259e-8 ], [ 0, 6.241509125883259e-8, -0.010213106212865293 ] ]

true

null

0.201494

0.125159

null

CO_5387685209247205158847495

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9199584967732455372753977458104977883901986867702100380477337486922691126481158149375199793805621983018427236491974021915224774328197161511260756989384228

[ [ 0, 0, 4.62618 ], [ 4.29894, 2.49695, 0 ], [ -2.87332, 9.89607, 0 ] ]

[ [ 4.2888, 2.51278, 0 ], [ 1.46788, 2.50472, 0 ], [ 2.87257, 4.95104, 0 ], [ -0.00856, 4.95529, 0 ], [ 1.43235, 7.43066, 0 ], [ -1.44319, 7.43229, 0 ], [ -0.00836, 9.90415, 0 ], [ 1.40587, 0.85941,...

[ true, true, true ]

Al13Ti

A13B

[ "Al", "Ti" ]

[ 0.9285714285714286, 0.07142857142857142 ]

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

14

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_1088", "train_1st_stage_886", "train_1st_stage_687" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1082990445388256843397825

10829904453882568433978256268330872962161461799369988479527017422064023026118690518683995812012784858608440605099921448465748350735183557677929400058703354

2025-04-16T17:45:43

DS_dtjyh96dypuu_0

1

VASP

DFT

-47.690071

[ [ -0.045554, 0.002372, 0.000032 ], [ 0.002514, -0.000166, 0.000015 ], [ -0.003146, 0.000244, 0.000022 ], [ 0.045244, -0.002461, -0.000028 ], [ 0.022907, -0.001097, -0.000018 ], [ 0.000355, 0.000013, -0.000007 ], [ -0...

[ [ 0.0027949477865705226, -0.000014792376628343321, -6.241509125883259e-8 ], [ -0.000014792376628343321, 0.002523754215050895, -2.4966036503533035e-7 ], [ -6.241509125883259e-8, -2.4966036503533035e-7, 0.0025263756488837666 ] ]

true

null

0.045616

0.018851

null

CO_6426482421629820991982807

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434255348044170944806963182171380994266191885181506932003233168531379558050428431190856751171023220154366751342293224715710696239893253748985593120474880

[ [ 0.100045, 2.04521, 2.047014 ], [ 12.917483, 1.418145, 0.000003 ], [ 0.100046, 2.04521, -2.047014 ] ]

[ [ 12.85016, 1.42675, -0.00223 ], [ 3.04016, 3.95676, -0.00223 ], [ 5.9212, 3.81584, -0.00223 ], [ 8.82851, 3.67358, -0.00222 ], [ 1.50797, 1.98163, -0.00223 ], [ 4.38066, 1.84113, -0.00222 ], [ 7.25327, 1.70053, ...

[ true, true, true ]

Al4Ni5

A5B4

[ "Al", "Ni" ]

[ 0.4444444444444444, 0.5555555555555556 ]

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

9

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_92" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1083064287965265420521148

10830642879652654205211484087744466965419767752833557699508087080826949139581493873567261793706186077795901226580530224462992228812660187033115910833250862

2025-04-16T21:37:22

DS_dtjyh96dypuu_0

1

VASP

DFT

-41.764028

[ [ -0.000025, -0.000024, -0.000008 ], [ 0.000427, 0.000204, 0.325586 ], [ 0.000204, 0.000427, 0.325586 ], [ -0.000454, -0.000225, -0.325692 ], [ -0.000225, -0.000454, -0.325692 ], [ 0.0003, 0.0003, 0.463893 ], [ -0.00...

[ [ -0.012146164004242597, 0.00010604324004875656, 0.00005729705377560831 ], [ 0.00010604324004875656, -0.012146164004242597, 0.00005723463868434947 ], [ 0.00005729705377560831, 0.00005723463868434947, -0.023149694932809745 ] ]

true

null

0.463893

0.278798

null

CO_9490733678484634061398164

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[ [ -1.96615, 1.96854, 7.04856 ], [ 1.96854, -1.96615, 7.04856 ], [ 1.96613, 1.96613, -7.04923 ] ]

[ [ 0.0012, 0.0012, 7.04856 ], [ 1.96818, 0.00084, 5.00143 ], [ 0.00084, 1.96818, 5.00143 ], [ 0.00035, 1.96769, 2.04647 ], [ 1.96769, 0.00035, 2.04647 ], [ 1.96793, 1.96793, 3.57796 ], [ 0.00059, 0.00059, 3.46...

[ true, true, true ]

Al5Ni2Ti

A5B2C

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

[ 0.625, 0.25, 0.125 ]

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

8

3

[ 1, 1, 1 ]

[ "train_2nd_stage_131" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1082369537725440215494467

10823695377254402154944672352856751321133034835712224491518844671372351225576091776474616671259421730523129900923059696125693756903555579596274542893334578

2025-04-16T20:17:40

DS_dtjyh96dypuu_0

1

VASP

DFT

-65.806724

[ [ 0.076595, -0.050627, 0.045695 ], [ -0.076922, 0.050992, -0.046215 ], [ -0.048721, 0.056268, -0.052516 ], [ -0.003095, 0.001592, -0.002379 ], [ 0.003116, -0.001661, 0.002499 ], [ 0.048856, -0.056293, 0.052595 ], [ 0...

[ [ -0.014660992861243479, -0.014073729267589123, -0.0013184563877515795 ], [ -0.014073729267589123, -0.008676321835890316, -0.0022249731731948637 ], [ -0.0013184563877515795, -0.0022249731731948637, -0.00380182803875801 ] ]

true

null

0.162423

0.069647

null

CO_1070112164803861827198152

10701121648038618271981521341287433887870046911134842620868068916434395413933648726744957404248145714471983977997014243400722605780406920318825045207708129

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[ [ -1.34016, 1.30329, 2.15392 ], [ 2.89749, 2.83742, 0.087705 ], [ -5.11587, 8.58426, -11.994 ] ]

[ [ -6.1343, 9.57297, -10.3082 ], [ -0.3226, 3.21407, 0.78826 ], [ -0.37756, 3.40551, -3.11013 ], [ -1.82904, 4.96053, -4.92501 ], [ -3.2877, 6.52322, -6.74885 ], [ -4.73918, 8.07823, -8.56373 ], [ 1.15817, 4.66476...

[ true, true, true ]

Al6Ti5

A6B5

[ "Al", "Ti" ]

[ 0.5454545454545454, 0.45454545454545453 ]

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

11

2

3

[ 1, 1, 1 ]

[ "train_1st_stage_618" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1081685216035437119055540

10816852160354371190555408049037688935292495660191094406119526793011731206225484365160688057591560732527016731841056571467124369313719327874835611439697449

2025-04-16T17:38:31

DS_dtjyh96dypuu_0

1

VASP

DFT

-92.055315

[ [ -0.066358, -0.094671, -0.000023 ], [ 0.066734, 0.095045, -0.000017 ], [ 0.049083, 0.010126, -0.000029 ], [ 0.078089, 0.188925, -0.000001 ], [ -0.055942, 0.085555, -0.000011 ], [ -0.051214, -0.011188, 0.000035 ], [ ...

[ [ 0.006980815881844129, -0.02895710709898782, 2.4966036503533035e-7 ], [ -0.02895710709898782, -0.002792513598011428, 1.8724527377649775e-7 ], [ 2.4966036503533035e-7, 1.8724527377649775e-7, -0.022235563506232885 ] ]

true

null

0.69363

0.250533

null

CO_2375792292161744598273345

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10182063657952625111201536475889315960905551360905715540195184900083307710908745419398848451143145502894149351436981052560008691697240020906192582894312

[ [ 4.24419, -4.6482, -0.000016 ], [ 4.60309, 6.51692, 0.000041 ], [ -0.000007, -0.000018, 3.90646 ] ]

[ [ 4.80141, -0.97766, 0.97662 ], [ 4.04587, 2.84636, 2.92987 ], [ 2.61279, 2.22878, 0.97663 ], [ 5.15041, 1.402, 0.97663 ], [ 5.82569, 3.82415, 0.97665 ], [ 6.23449, -0.36008, 2.92985 ], [ 3.69687, 0.46671, 2....

[ true, true, true ]

Al2Ni6Ti6

AlNi3Ti3

A3B3C

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

[ 0.14285714285714285, 0.42857142857142855, 0.42857142857142855 ]

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

14

3

[ 1, 1, 1 ]

[ "train_2nd_stage_423" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1081596159151305016236127

10815961591513050162361275512679414504533096039691744872890972753887442342126507616020100960614015140903936657395670508830752915682519792649925916105080421

2025-04-16T18:14:52

DS_dtjyh96dypuu_0

1

VASP

DFT

-15.712896

[ [ 0.003297, 0.099293, -0.102589 ], [ -0.003311, -0.099276, 0.10261 ], [ 0.000014, -0.000016, -0.000021 ] ]

[ [ 0.00352595333539397, -0.00047073461827411533, -0.00017170391605304843 ], [ -0.00047073461827411533, 0.0038938902983647883, 0.012627384357848196 ], [ -0.00017170391605304843, 0.012627384357848196, 0.0034556115275452656 ] ]

true

null

0.142813

0.095217

null

CO_7978192279904907367550577

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10357072827550653845816769115463380411190606676715991599637801925592974093271157047521049878563958741496054985148830025747757708278132658938769264068707319

[ [ -1.88821, 4.11867, -2.14858 ], [ 2.03797, 2.02443, -4.11018 ], [ -1.92467, -4.17544, 2.00162 ] ]

[ [ -1.82462, -0.07155, -2.17954 ], [ 0.04972, 2.0392, -2.07761 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Al2Ti

A2B

[ "Al", "Ti" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 13, 13, 22 ]

3

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_445" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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

PO_1081704077973680949955083

10817040779736809499550836951293506563204447722066214986010122519063077356159364423121326046726421430655475126095652344669901435680277016006363711176394060

2025-04-16T19:01:13

DS_dtjyh96dypuu_0

1

VASP

DFT

-17.564264

[ [ -0.112868, 0.174568, 0.112811 ], [ 0.000023, -0.000025, 0.000035 ], [ 0.112838, -0.174551, -0.112856 ], [ 0.000008, 0.000007, 0.00001 ] ]

[ [ -0.017456377553452813, 0.0011652273387111453, -0.0014138266471950755 ], [ 0.0011652273387111453, -0.016321733609458496, -0.0011652897538024043 ], [ -0.0014138266471950755, -0.0011652897538024043, -0.01745650238363533 ] ]

true

null

0.236515

0.118272

null

CO_7103225386210173889338278

7103225386210173889338278998378792372235903839746374150846657976073681235929201977905870451345242980227600674419050949621538361130288484531063238509678449

9668762882235939356401416082503496197656524489262777270821139214415822051981190594867368751014854619934598971650640940732235675011467294036469899551485233

[ [ -0.277965, -7.76311, 0.277965 ], [ -2.50454, 0, -2.50454 ], [ 1.72057, 9.63028, -1.72057 ] ]

[ [ 0.04843, -0.07485, -0.04843 ], [ 0.25982, 3.80795, -2.76437 ], [ 1.53314, 5.82357, -1.53315 ], [ 0.3988, 7.6895, -2.90335 ] ]

[ true, true, true ]

Al3Ni

A3B

[ "Al", "Ni" ]

[ 0.75, 0.25 ]

[ 13, 13, 13, 28 ]

4

2

3

[ 1, 1, 1 ]

[ "train_2nd_stage_249" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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