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list | names
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string | hash
string | configuration_metadata
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string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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| 2025-04-16T17:18:29 |
DS_dtjyh96dypuu_0
| 1 |
VASP
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DFT
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Ni2Ti5
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Ni2Ti5
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A5B2
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1001879493761676306321178
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| 2025-04-16T16:08:10 |
DS_dtjyh96dypuu_0
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VASP
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DFT
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Al5Ti24
|
Al5Ti24
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A24B5
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1001862569342485993000515
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| 2025-04-16T20:59:49 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -44.14817 |
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NiTi5
|
NiTi5
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A5B
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1001979397667443287941398
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| 2025-04-16T17:24:20 |
DS_dtjyh96dypuu_0
| 1 |
VASP
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DFT
| -39.664734 |
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CO_9963273914179369735620563
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Al2Ti4
|
AlTi2
|
A2B
|
[
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[
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1002417717675515873764025
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| 2025-04-16T20:40:01 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| 5.017992 |
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CO_4368233695470312613755318
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Al4Ni4Ti4
|
AlNiTi
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ABC
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1000295357743508149821071
|
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| 2025-04-17T18:06:06 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -59.673923 |
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[
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[
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]
] | true | null | null | null | null | null | 2.885767 | 1.287563 | null |
CO_7943219319742319084250211
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[
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[
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[
true,
true,
true
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Ni5Ti4
|
Ni5Ti4
|
A5B4
|
[
"Ni",
"Ti"
] |
[
0.5555555555555556,
0.4444444444444444
] |
[
28,
28,
28,
28,
28,
22,
22,
22,
22
] | 9 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_2322"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4931796011157073137918019
|
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| 2025-04-16T20:42:25 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -32.303087 |
[
[
0.007481,
0.003972,
-0.000002
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[
0.112136,
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[
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[
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[
0.03815,
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[
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0
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0.014965890582042876,
0
],
[
0,
0,
0.019358415044474477
]
] | true | null | null | null | null | null | 0.427278 | 0.218701 | null |
CO_9089502800079613508085870
|
9089502800079613508085870090382567692007719856871907498994282552275603636113351684183612985333499970725689485048594181141105774840634146822630795852774745
|
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|
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[
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0.123422,
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[
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[
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0
],
[
5.56875,
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0
]
] |
[
true,
true,
true
] |
AlNi2Ti2
|
AlNi2Ti2
|
A2B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.2,
0.4,
0.4
] |
[
13,
28,
28,
22,
22
] | 5 | 3 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_2275"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4936643591229338912185262
|
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| 2025-04-16T20:04:36 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -33.706211 |
[
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[
0.488526,
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[
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[
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[
1.457942,
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[
19.848053,
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[
0.654122,
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0.507216
],
[
-21.176987,
54.260357,
-3.522598
]
] |
[
[
0.5383474510877096,
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[
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0.024782099229593253
],
[
-0.014809353533165724,
0.024782099229593253,
0.34434387122970556
]
] | true | null | null | null | null | null | 58.35289 | 16.458539 | null |
CO_1886156069259129838940913
|
188615606925912983894091399808514825590605363038144973818837703616210013920279930951135194288106917230603724886209980286298948638132572727089796176826274
|
2692768901754879495704871355568040252980595541099489015145320579885276111166852986759102784210255334509726126811050501534622840628862013391801252877263308
|
[
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[
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[
2.48217,
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] |
[
[
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[
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[
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[
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[
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1.98179
],
[
0.63447,
2.62507,
2.35239
]
] |
[
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 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_1901",
"train_1st_stage_1701",
"train_1st_stage_1501",
"train_1st_stage_1301"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4922615848579091003652520
|
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| 2025-04-17T18:48:22 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -22.922108 |
[
[
0.000002,
-0.000001,
-0.228681
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[
0.000001,
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0.228651
],
[
0.000001,
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0.000002
],
[
-0.000004,
0.000004,
0.000028
]
] |
[
[
-0.01523034332370655,
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6.241509125883259e-8
],
[
-6.241509125883259e-8,
-0.015230405738797807,
6.241509125883259e-8
],
[
6.241509125883259e-8,
6.241509125883259e-8,
-0.0023987367872594536
]
] | true | null | null | null | null | null | 0.228681 | 0.114341 | null |
CO_4171940624735276033532152
|
4171940624735276033532152460801134431582302053835611771753968263718691696782765703277838928938233930385523490379438416861340582473167226533049137542537172
|
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|
[
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0
],
[
-1.95214,
1.95214,
0
],
[
0,
0,
7.17049
]
] |
[
[
0,
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[
0,
0,
3.30734
],
[
0,
1.95214,
1.79262
],
[
0,
1.95214,
5.37786
]
] |
[
true,
true,
true
] |
Al2NiTi
|
Al2NiTi
|
A2BC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.5,
0.25,
0.25
] |
[
13,
13,
28,
22
] | 4 | 3 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_97"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4924433588026369207106076
|
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| 2025-04-16T22:03:29 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -51.221962 |
[
[
-1.799211,
-5.969783,
5.832714
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[
3.567006,
2.292293,
4.134091
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[
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[
3.28572,
27.414288,
17.431946
],
[
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3.246204,
0.817866
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[
1.454453,
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[
0.586086,
6.52841,
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[
-0.53446,
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],
[
1.980783,
0.714016,
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[
3.140752,
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4.966393
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[
-4.120457,
-25.941185,
-17.830074
],
[
-1.174434,
0.042561,
-2.032926
]
] |
[
[
0.2434855152269115,
0.06154876979215999,
0.05119878728416407
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[
0.06154876979215999,
0.48231879679666334,
0.12918244924623482
],
[
0.05119878728416407,
0.12918244924623482,
0.3406972695229083
]
] | true | null | null | null | null | null | 32.6529 | 9.624396 | null |
CO_3343069637062897439772981
|
3343069637062897439772981335014254796232834507910085553926247414159720798460244046893453840126463648199834972703182448048940828463571144934358960781221072
|
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|
[
[
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[
-1.20124,
6.44539,
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[
-0.007118,
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5.6047
]
] |
[
[
0.32488,
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[
2.29137,
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[
0.6839,
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[
0.39056,
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[
0.55393,
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[
2.12489,
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3.0595
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[
0.15202,
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4.44051
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[
2.73753,
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4.38889
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[
2.3059,
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1.52803
],
[
2.38828,
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3.4717
],
[
0.28125,
2.22093,
1.75136
],
[
2.75586,
3.37585,
1.29989
]
] |
[
true,
true,
true
] |
Al4Ni4Ti4
|
AlNiTi
|
ABC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
13,
13,
13,
13,
28,
28,
28,
28,
22,
22,
22,
22
] | 12 | 3 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_1272",
"train_1st_stage_1672",
"train_1st_stage_1472",
"train_1st_stage_1872"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4929659958537600201054715
|
4929659958537600201054715794612050162403128373138250637661309124117707026693802123000905903590734848921530093363811012627362108757452339380988357411595423
| 2025-04-17T18:16:17 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -49.616384 |
[
[
0.001245,
0.001273,
0.000992
],
[
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0.054087
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[
0.069187,
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[
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[
0.0116,
0.007095,
0.107989
],
[
-0.011917,
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-0.107814
],
[
0.000286,
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-0.000115
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[
-0.012519,
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0.038542
],
[
0.000331,
-0.000238,
-0.000085
],
[
0.012768,
0.014815,
-0.038854
]
] |
[
[
0.008785236170136981,
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[
-0.0012154714871745057,
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0.00013618972912677268
],
[
-0.0002616440625570262,
0.00013618972912677268,
0.007763313880956114
]
] | true | null | null | null | null | null | 0.108842 | 0.052658 | null |
CO_4025693005144668955969700
|
4025693005144668955969700062870931506864275611877257081863797124609322476843781303249158533122978967662450261402146923779520578198834562717546522425773423
|
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|
[
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2.69947,
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[
-3.87189,
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-2.57033
],
[
3.28836,
0.373141,
-5.44574
]
] |
[
[
2.34741,
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1.05041,
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[
1.06446,
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[
0.35635,
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[
3.0557,
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[
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[
2.70162,
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[
1.42067,
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],
[
0.76567,
-4.56538,
-6.71896
],
[
0.6942,
-1.99876,
-3.55927
]
] |
[
true,
true,
true
] |
Al6Ni4
|
Al3Ni2
|
A3B2
|
[
"Al",
"Ni"
] |
[
0.6,
0.4
] |
[
13,
13,
13,
13,
13,
13,
28,
28,
28,
28
] | 10 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_742"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4914922830958772557666330
|
4914922830958772557666330054577933871146446623740255163205744841008168181835066431303802537736678163235560046537827701071077086235084605973612989997051529
| 2025-04-16T21:29:37 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -64.544094 |
[
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[
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[
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0.01076934950616401
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] | true | null | null | null | null | null | 0.510102 | 0.265556 | null |
CO_2900480899011462334364263
|
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|
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[
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[
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[
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] |
[
true,
true,
true
] |
Al4Ti6
|
Al2Ti3
|
A3B2
|
[
"Al",
"Ti"
] |
[
0.4,
0.6
] |
[
13,
13,
13,
13,
22,
22,
22,
22,
22,
22
] | 10 | 2 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_336"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4914158737227041756288248
|
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| 2025-04-16T21:28:46 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -38.426594 |
[
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0.000226,
0.00002,
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[
0.278478,
0.003115,
0.094505
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[
-0.278932,
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]
] |
[
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0.020382958767488215,
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[
0.00019354919799363982,
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0.00008731871267110679
],
[
0.011311237328473193,
0.00008731871267110679,
-0.009459631231188667
]
] | true | null | null | null | null | null | 0.294596 | 0.098243 | null |
CO_4925068502654872844935392
|
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|
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|
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[
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[
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1.70098
]
] |
[
true,
true,
true
] |
AlNi3Ti2
|
AlNi3Ti2
|
A3B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.16666666666666666,
0.5,
0.3333333333333333
] |
[
13,
28,
28,
28,
22,
22
] | 6 | 3 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_813"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4918685066480751142134662
|
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| 2025-04-17T18:37:27 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -16.133621 |
[
[
0,
-0.000001,
0.000007
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[
0,
0.000001,
-0.000007
],
[
0,
0,
0
]
] |
[
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0,
0
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[
0,
0.0008607041084593012,
0
],
[
0,
0,
-0.018923506688582933
]
] | true | null | null | null | null | null | 0.000007 | 0.000005 | null |
CO_3395645908745980866860259
|
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|
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|
[
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0
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[
2.22485,
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0
],
[
0,
0,
2.75687
]
] |
[
[
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1.37843
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[
2.22485,
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1.37844
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[
0,
0,
0
]
] |
[
true,
true,
true
] |
Al2Ti
|
Al2Ti
|
A2B
|
[
"Al",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
13,
13,
22
] | 3 | 2 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_356"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4918244219765761921131416
|
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| 2025-04-16T18:44:29 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -87.992951 |
[
[
-0.06035,
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0.049217
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[
0.000049,
0.000014,
0.000276
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[
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[
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[
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[
0.258827,
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[
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[
-0.259294,
0.71131,
0.006802
],
[
-0.007315,
-0.765051,
0.26862
]
] |
[
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0.0014500898152164574,
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0.0011390754154736945
],
[
-0.006155750790493622,
0.0011390754154736945,
0.006519256281985063
]
] | true | null | null | null | null | null | 1.240212 | 0.612299 | null |
CO_1366663756212945477642081
|
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|
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|
[
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[
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5.52477,
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],
[
6.23177,
0.121732,
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]
] |
[
[
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[
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[
4.13073,
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[
2.13834,
1.86426,
-4.05931
],
[
4.15949,
4.0123,
-4.01225
]
] |
[
true,
true,
true
] |
Ni3Ti9
|
NiTi3
|
A3B
|
[
"Ni",
"Ti"
] |
[
0.25,
0.75
] |
[
28,
28,
28,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 12 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_410"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4908099646625084891252620
|
4908099646625084891252620765351857607763853163398987444135743082300978850905053927040901704648240936212434275846345831692303363919679004463265765740869870
| 2025-04-16T17:06:57 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -7.438844 |
[
[
-0.000129,
-0.000065,
-0.000044
],
[
0.000129,
0.000065,
0.000044
]
] |
[
[
-0.008101478845396469,
0.0002788082126532051,
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],
[
0.0002788082126532051,
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0.00009780444800259065
],
[
0.00018974187742685104,
0.00009780444800259065,
-0.00857564629368982
]
] | true | null | null | null | null | null | 0.000151 | 0.000151 | null |
CO_1308697640594162131320671
|
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|
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|
[
[
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[
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[
3.43274,
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]
] |
[
[
2.89359,
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1.01525
],
[
8.68074,
4.47615,
3.04574
]
] |
[
true,
true,
true
] |
Al2
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13
] | 2 | 1 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_542"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1004952534234685894073078
|
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| 2025-04-16T20:08:38 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -42.449889 |
[
[
0.000182,
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0.000587
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[
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0.000701,
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[
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[
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[
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[
0.000017,
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],
[
-0.000024,
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-0.000029
],
[
-0.00004,
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0.000057
]
] |
[
[
0.002603208626223389,
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6.241509125883259e-8
],
[
-4.993207300706607e-7,
0.0024794395002571243,
-5.617358213294933e-7
],
[
6.241509125883259e-8,
-5.617358213294933e-7,
0.002473946972226347
]
] | true | null | null | null | null | null | 0.000946 | 0.000431 | null |
CO_7346649808382733919335311
|
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|
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|
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0
],
[
0,
4.53695,
0
],
[
0,
0,
4.53695
]
] |
[
[
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[
2.26848,
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[
3.40271,
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1.13424,
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],
[
2.26848,
0,
1.13424
],
[
2.26848,
0,
3.40271
]
] |
[
true,
true,
true
] |
Al2Ni6
|
AlNi3
|
A3B
|
[
"Al",
"Ni"
] |
[
0.25,
0.75
] |
[
13,
13,
28,
28,
28,
28,
28,
28
] | 8 | 2 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_440"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1005458478930637810654669
|
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| 2025-04-16T21:13:01 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -78.123653 |
[
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1.023961,
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0.000001
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[
0.81476,
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[
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[
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],
[
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[
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[
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0.000019
],
[
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0.000006
],
[
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0.000003
],
[
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],
[
0.688043,
0.000034,
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],
[
0.766134,
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0.000008
]
] |
[
[
0.08405352958699222,
2.4966036503533035e-7,
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],
[
2.4966036503533035e-7,
0.1101985871644046,
4.36905638811828e-7
],
[
0.0000012483018251766516,
4.36905638811828e-7,
0.11019952339077346
]
] | true | null | null | null | null | null | 1.284731 | 0.65193 | null |
CO_1070563431538278483923809
|
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|
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|
[
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[
22.0243,
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0
],
[
0,
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]
] |
[
[
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[
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[
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[
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[
18.4316,
3.69651,
0
],
[
20.3982,
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0
]
] |
[
true,
true,
true
] |
Ni6Ti6
|
NiTi
|
AB
|
[
"Ni",
"Ti"
] |
[
0.5,
0.5
] |
[
28,
28,
28,
28,
28,
28,
22,
22,
22,
22,
22,
22
] | 12 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_2284"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1005539989915154910476031
|
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| 2025-04-16T18:14:48 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -66.54488 |
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] | true | null | null | null | null | null | 0.340774 | 0.139537 | null |
CO_4232512508886498028928728
|
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[
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[
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2.00453
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] |
[
true,
true,
true
] |
Al6Ni4Ti2
|
Al3Ni2Ti
|
A3B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.5,
0.3333333333333333,
0.16666666666666666
] |
[
13,
13,
13,
13,
13,
13,
28,
28,
28,
28,
22,
22
] | 12 | 3 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_991"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1004079517728318470170191
|
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| 2025-04-16T17:44:01 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -19.819359 |
[
[
0.000001,
0.000001,
0.000116
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[
-0.000003,
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2.407053
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[
0.000001,
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]
] |
[
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0,
0
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[
0,
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],
[
0,
-1.2483018251766518e-7,
0.025507737080568436
]
] | true | null | null | null | null | null | 2.407168 | 1.604779 | null |
CO_1080620634184529236407827
|
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|
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|
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0
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[
1.68452,
2.91767,
0
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[
0,
0,
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[
[
0,
0,
0
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[
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1.15897
],
[
1.68452,
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3.45661
]
] |
[
true,
true,
true
] |
NiTi2
|
NiTi2
|
A2B
|
[
"Ni",
"Ti"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
28,
22,
22
] | 3 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_2316"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1004751511472037813868512
|
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| 2025-04-16T20:29:44 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -88.512581 |
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[
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0.113984
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[
-0.083798,
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] |
[
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[
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0.0007636486415518166
],
[
-0.008672015194593458,
0.0007636486415518166,
0.004039567121362903
]
] | true | null | null | null | null | null | 0.326106 | 0.158843 | null |
CO_1329669766685172196195632
|
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|
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|
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[
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[
0.003762,
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] |
[
[
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[
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[
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[
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[
0.85999,
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2.88322
],
[
0.86188,
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14.7877
]
] |
[
true,
true,
true
] |
Al2Ni8Ti4
|
AlNi4Ti2
|
A4B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.14285714285714285,
0.5714285714285714,
0.2857142857142857
] |
[
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
22,
22,
22,
22
] | 14 | 3 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_571"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4940863831299133204488695
|
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| 2025-04-16T15:43:58 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -43.611659 |
[
[
-0.025567,
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0.000036
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[
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0.000037
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[
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[
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[
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[
0.000178,
0.000011,
-0.000058
],
[
0.00013,
0.000093,
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]
] |
[
[
0.004522659927706268,
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[
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],
[
-1.2483018251766518e-7,
-6.241509125883259e-8,
-0.0022604249450298808
]
] | true | null | null | null | null | null | 0.102066 | 0.051056 | null |
CO_1156315197897156757264152
|
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|
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|
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[
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0
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[
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]
] |
[
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[
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[
3.46807,
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[
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1.90586
]
] |
[
true,
true,
true
] |
Al5NiTi2
|
Al5NiTi2
|
A5B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.625,
0.125,
0.25
] |
[
13,
13,
13,
13,
13,
28,
22,
22
] | 8 | 3 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_473"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4942055686803112814397412
|
4942055686803112814397412220963161214019426394793046052571960358715833624184112631928487387001636555249815886397023758879606842433139028534215866708843229
| 2025-04-16T18:55:31 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -36.946116 |
[
[
0.005876,
-0.000902,
0.022827
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[
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0.00001,
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[
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[
0.108513,
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[
0.196653,
0.008999,
0.266963
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[
-0.19693,
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]
] |
[
[
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[
0.0002948488911067251,
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],
[
-0.002902239328444456,
-0.0006076109134047352,
-0.0008514666749529942
]
] | true | null | null | null | null | null | 0.332602 | 0.159196 | null |
CO_1882494032785775677442025
|
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|
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|
[
[
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[
3.90284,
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[
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]
] |
[
[
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[
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[
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[
0.93473,
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[
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[
-1.82032,
1.96812,
-3.75322
],
[
-0.29948,
0.3985,
-5.11283
]
] |
[
true,
true,
true
] |
Al3Ni4
|
Al3Ni4
|
A4B3
|
[
"Al",
"Ni"
] |
[
0.42857142857142855,
0.5714285714285714
] |
[
13,
13,
13,
28,
28,
28,
28
] | 7 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_579"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1006075865059053262717369
|
10060758650590532627173698948390349687995301446605639967207521149489858976412932781915517451051709824695353900520184656651779815202252157945330734377549942
| 2025-04-16T16:49:30 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -13.204621 |
[
[
-0.00001,
0.000002,
-0.000179
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[
0.00001,
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-0.000179
],
[
-0.000008,
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8.691667
],
[
0.000008,
0.000008,
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]
] |
[
[
0.15827337430088156,
0,
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[
0,
0.15827343671597283,
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],
[
-8.113961863648235e-7,
-5.617358213294933e-7,
0.08305738473050124
]
] | true | null | null | null | null | null | 8.691667 | 4.345834 | null |
CO_7676016369070991416441727
|
7676016369070991416441727386771386805139199078452228207676284590585153263515223951050823404007847182446291231709933833739558594476860617013625896102936636
|
6249613908854143335168324628222751890610020268679762311206155204259425090020919823689175703227714882184713813551437854395602666939371352885026326376284428
|
[
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0
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[
0,
3.5082,
0
],
[
0,
0,
4.44283
]
] |
[
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0
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0
],
[
0.87705,
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1.04051
],
[
2.63115,
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3.40232
]
] |
[
true,
true,
true
] |
Al2Ni2
|
AlNi
|
AB
|
[
"Al",
"Ni"
] |
[
0.5,
0.5
] |
[
13,
13,
28,
28
] | 4 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_2072"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1006148128286710177017901
|
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| 2025-04-16T21:56:50 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -56.242171 |
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CO_4179646139107439907330648
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[
true,
true,
true
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Al8Ni4
|
Al2Ni
|
A2B
|
[
"Al",
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[
0.6666666666666666,
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[
13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
28,
28
] | 12 | 2 | 3 |
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1,
1,
1
] |
[
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] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4958820409301252637808110
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| 2025-04-16T21:37:17 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -49.939688 |
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CO_1170490871477399266855702
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[
true,
true,
true
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Al11Ti
|
Al11Ti
|
A11B
|
[
"Al",
"Ti"
] |
[
0.9166666666666666,
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[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
22
] | 12 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_607"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4968378467297958077309611
|
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| 2025-04-16T16:32:13 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -62.838702 |
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] | true | null | null | null | null | null | 0.375309 | 0.215245 | null |
CO_1040377187269096531735920
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[
true,
true,
true
] |
Al5Ni7
|
Al5Ni7
|
A7B5
|
[
"Al",
"Ni"
] |
[
0.4166666666666667,
0.5833333333333334
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[
13,
13,
13,
13,
13,
28,
28,
28,
28,
28,
28,
28
] | 12 | 2 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_776"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4965474584903497203002893
|
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| 2025-04-16T15:44:44 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -26.91514 |
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] | true | null | null | null | null | null | 0.000146 | 0.000082 | null |
CO_1916995512377104275394579
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] |
[
true,
true,
true
] |
Ni2Ti2
|
NiTi
|
AB
|
[
"Ni",
"Ti"
] |
[
0.5,
0.5
] |
[
28,
28,
22,
22
] | 4 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_2147"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4967921264904816978140110
|
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| 2025-04-16T19:56:50 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -42.893542 |
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] | true | null | null | null | null | null | 0.651813 | 0.359258 | null |
CO_1299638170298143217838325
|
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] |
[
true,
true,
true
] |
Al8Ni2
|
Al4Ni
|
A4B
|
[
"Al",
"Ni"
] |
[
0.8,
0.2
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
28,
28
] | 10 | 2 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_851"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1007650428468926917187775
|
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| 2025-04-16T16:30:40 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -60.148957 |
[
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[
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0.0763128099690718
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] | true | null | null | null | null | null | 2.115226 | 0.583358 | null |
CO_1258604553764115312977890
|
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],
[
0.08409,
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]
] |
[
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 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_750"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1006578076245299155123371
|
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| 2025-04-16T19:03:49 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -39.553012 |
[
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0.000029
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[
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[
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[
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[
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0.0032943309317324423
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] | true | null | null | null | null | null | 0.88817 | 0.644619 | null |
CO_1402812892437994224972660
|
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[
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0
],
[
-1.91376,
3.90102,
1.86105
]
] |
[
true,
true,
true
] |
Ni4Ti2
|
Ni2Ti
|
A2B
|
[
"Ni",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
28,
28,
28,
28,
22,
22
] | 6 | 2 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_623"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1006975772452108331664738
|
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| 2025-04-16T16:26:20 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -16.01619 |
[
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-0.000013,
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-0.000119
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[
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[
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0.000241,
0.137017
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] |
[
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0.00013631455930929035
],
[
0.00013631455930929035,
0.00013631455930929035,
-0.0005788375563344133
]
] | true | null | null | null | null | null | 0.137017 | 0.091345 | null |
CO_3067291727717649385370485
|
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|
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|
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[
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[
1.39977,
1.39977,
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]
] |
[
[
0,
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0
],
[
1.43621,
1.43621,
-1.38817
],
[
2.87102,
2.87102,
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]
] |
[
true,
true,
true
] |
AlNi2
|
AlNi2
|
A2B
|
[
"Al",
"Ni"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
13,
28,
28
] | 3 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_593"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1007066551166470380840203
|
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| 2025-04-16T16:07:34 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -53.752474 |
[
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-0.000002,
0.002814,
0.000019
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[
0,
0.000692,
0.000052
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[
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[
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[
0.000047,
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-0.00002
],
[
0,
0.004549,
0.000497
]
] |
[
[
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[
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],
[
-1.8724527377649775e-7,
-0.000011484376791625196,
-0.0006586040429632014
]
] | true | null | null | null | null | null | 0.004576 | 0.001865 | null |
CO_6809750598842033660179723
|
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|
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|
[
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[
0.000001,
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[
0,
10.046484,
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]
] |
[
[
0.00575,
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[
2.00248,
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[
0.00575,
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[
2.00248,
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[
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[
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[
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[
2.00249,
4.01192,
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],
[
2.00248,
7.89308,
-2.01317
]
] |
[
true,
true,
true
] |
Al7Ti3
|
Al7Ti3
|
A7B3
|
[
"Al",
"Ti"
] |
[
0.7,
0.3
] |
[
13,
13,
13,
13,
13,
13,
13,
22,
22,
22
] | 10 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_115"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1007136893320227001328221
|
1007136893320227001328221128894142843403856363856692253032218814466407017200731755496359353393880627278147643969476045120450416990483764534984096516140184
| 2025-04-16T21:37:22 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -116.829472 |
[
[
0.000086,
-0.000118,
0.000301
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[
0.000086,
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-0.000247
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[
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[
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0.000069
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[
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[
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0.000375,
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[
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0.000024
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[
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0.000198
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[
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0.000011
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[
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0.000653
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[
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[
0.000783,
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0.00136
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[
0.000801,
0.000061,
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[
0.449059,
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],
[
0.449202,
-0.260382,
-0.000289
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[
-0.000049,
0.519808,
-0.00005
]
] |
[
[
0.03946855744807033,
8.113961863648235e-7,
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],
[
8.113961863648235e-7,
0.03946712190097138,
0.0000016852074639884797
],
[
-0.000012046112612954688,
0.0000016852074639884797,
0.009968189394765634
]
] | true | null | null | null | null | null | 0.521077 | 0.195325 | null |
CO_1022015639952388492283599
|
10220156399523884922835990105900214498905722742959012249273857020710671119973062848670834651424241188548760095684143743204952834209207414664237241826857496
|
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|
[
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0
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[
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0
],
[
0,
0,
9.18023
]
] |
[
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0
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5.59855,
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4.59011
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[
0,
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[
4.21625,
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2.29506
],
[
2.79928,
3.25235,
2.29506
]
] |
[
true,
true,
true
] |
Ni4Ti12
|
NiTi3
|
A3B
|
[
"Ni",
"Ti"
] |
[
0.25,
0.75
] |
[
28,
28,
28,
28,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 16 | 2 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_419"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1007266274174072244972556
|
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| 2025-04-16T17:44:01 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -52.767145 |
[
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0.000039,
0.000198,
0.000036
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[
0.000033,
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0.00003
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[
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[
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[
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[
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[
-0.00003,
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],
[
0.00004,
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]
] |
[
[
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0
],
[
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],
[
0,
-6.241509125883259e-8,
-0.0323866291183869
]
] | true | null | null | null | null | null | 0.759692 | 0.379859 | null |
CO_1029935158771176433546251
|
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|
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|
[
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0,
0,
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[
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0,
0
],
[
0,
8.03169,
0
]
] |
[
[
0,
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0
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[
0,
4.01584,
0
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[
1.96991,
0,
1.96991
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],
[
1.96991,
4.01584,
1.96991
],
[
0,
6.13968,
1.96991
]
] |
[
true,
true,
true
] |
Al3Ti5
|
Al3Ti5
|
A5B3
|
[
"Al",
"Ti"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
22,
22,
22,
22,
22
] | 8 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_440"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1007494477973210949580467
|
10074944779732109495804675208062224542044112028447425012721814051676592168258944078366265011919408492263927610661851407111399610026559329100954410366965489
| 2025-04-16T16:05:18 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -54.041141 |
[
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0.093324,
0.064464,
0.055759
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[
0.090228,
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[
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[
0.07453,
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[
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[
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[
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[
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[
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[
0.021345,
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[
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[
0.059974,
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0.00478
]
] |
[
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[
0.0008278113553658965,
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],
[
-0.0034359507737987335,
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0.005584340630019009
]
] | true | null | null | null | null | null | 0.193567 | 0.119193 | null |
CO_1198503631525457038079074
|
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|
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|
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[
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[
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]
] |
[
[
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[
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4.34158
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[
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[
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[
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[
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[
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[
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[
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[
-2.00464,
0.90048,
2.30525
],
[
-6.52264,
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2.50237
]
] |
[
true,
true,
true
] |
Al9Ni3
|
Al3Ni
|
A3B
|
[
"Al",
"Ni"
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[
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0.25
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[
13,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
28
] | 12 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_1084"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1008770643834463300868535
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| 2025-04-17T17:35:57 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -72.985518 |
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CO_3316087487732961627087837
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true,
true,
true
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Ni3Ti7
|
Ni3Ti7
|
A7B3
|
[
"Ni",
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[
0.3,
0.7
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[
28,
28,
28,
22,
22,
22,
22,
22,
22,
22
] | 10 | 2 | 3 |
[
1,
1,
1
] |
[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1009043570669527317659701
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| 2025-04-16T18:26:36 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -48.069101 |
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CO_7855116486413545126067718
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[
true,
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true
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Ni4Ti3
|
Ni4Ti3
|
A4B3
|
[
"Ni",
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] |
[
0.5714285714285714,
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[
28,
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28,
28,
22,
22,
22
] | 7 | 2 | 3 |
[
1,
1,
1
] |
[
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] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1009242112734090523895610
|
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| 2025-04-16T16:52:26 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -81.628997 |
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CO_4400620061129352496340393
|
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[
true,
true,
true
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Al4Ni8Ti2
|
Al2Ni4Ti
|
A4B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
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[
13,
13,
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
22,
22
] | 14 | 3 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_414"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1009197576521927303335399
|
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| 2025-04-16T17:08:59 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -2.817623 |
[
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[
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] | true | null | null | null | null | null | 25.212653 | 8.977035 | null |
CO_3540406820695317933343362
|
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[
1.27707,
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6.58289
]
] |
[
true,
true,
true
] |
Al5Ni5Ti2
|
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 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_1743",
"train_1st_stage_1943",
"train_1st_stage_1543"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1009491127550416602602878
|
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| 2025-04-16T21:09:01 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -63.38408 |
[
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0.290252,
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[
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]
] | true | null | null | null | null | null | 0.623706 | 0.291981 | null |
CO_5012074470038574842866929
|
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[
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]
] |
[
true,
true,
true
] |
Ni4Ti5
|
Ni4Ti5
|
A5B4
|
[
"Ni",
"Ti"
] |
[
0.4444444444444444,
0.5555555555555556
] |
[
28,
28,
28,
28,
22,
22,
22,
22,
22
] | 9 | 2 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_649"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4976384734975231458605036
|
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| 2025-04-16T16:23:10 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -41.54781 |
[
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[
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[
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[
0.000031,
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] |
[
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[
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],
[
0.0000014355470989531495,
0.0004457061666793235,
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]
] | true | null | null | null | null | null | 0.634625 | 0.287065 | null |
CO_6764400523034888580791952
|
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0,
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[
true,
true,
true
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Ni3Ti3
|
NiTi
|
AB
|
[
"Ni",
"Ti"
] |
[
0.5,
0.5
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[
28,
28,
28,
22,
22,
22
] | 6 | 2 | 3 |
[
1,
1,
1
] |
[
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] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4974225511123312365709662
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| 2025-04-16T18:09:37 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -57.405471 |
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CO_4522893781309790624777511
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[
2.61028,
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] |
[
true,
true,
true
] |
Al3Ni6Ti
|
Al3Ni6Ti
|
A6B3C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.3,
0.6,
0.1
] |
[
13,
13,
13,
28,
28,
28,
28,
28,
28,
22
] | 10 | 3 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_968"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4439928108452411647558632
|
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| 2025-04-16T18:07:53 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -79.02354 |
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CO_9954294908589009864739397
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[
true,
true,
true
] |
Al2Ni5Ti5
|
Al2Ni5Ti5
|
A5B5C2
|
[
"Al",
"Ni",
"Ti"
] |
[
0.16666666666666666,
0.4166666666666667,
0.4166666666666667
] |
[
13,
13,
28,
28,
28,
28,
28,
22,
22,
22,
22,
22
] | 12 | 3 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_1156"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1011339965224351563369020
|
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| 2025-04-16T20:04:32 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -20.532861 |
[
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[
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[
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0
],
[
0,
0,
-0.00431562907000072
]
] | true | null | null | null | null | null | 0.000038 | 0.00003 | null |
CO_1209523121752513538692384
|
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|
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0,
0
]
] |
[
true,
true,
true
] |
Al3Ti
|
Al3Ti
|
A3B
|
[
"Al",
"Ti"
] |
[
0.75,
0.25
] |
[
13,
13,
13,
22
] | 4 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_984"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1011428160168625692038867
|
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| 2025-04-16T21:17:22 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -56.820668 |
[
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[
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[
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[
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[
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],
[
0.00010816535315155687,
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0.0007272606433479172
]
] | true | null | null | null | null | null | 0.009632 | 0.005703 | null |
CO_7546065110976661358468927
|
7546065110976661358468927368398211416985301241046967540131311853381367234618717420428820392461451316446412967463264865557255775915202154700855113005236356
|
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|
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[
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[
1.75395,
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],
[
2.57687,
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]
] |
[
true,
true,
true
] |
Al6Ni5
|
Al6Ni5
|
A6B5
|
[
"Al",
"Ni"
] |
[
0.5454545454545454,
0.45454545454545453
] |
[
13,
13,
13,
13,
13,
13,
28,
28,
28,
28,
28
] | 11 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_114"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1011455452959639803256809
|
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| 2025-04-16T18:22:38 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -68.113198 |
[
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[
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[
0.000093,
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] |
[
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[
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],
[
0.00003133237581193396,
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0.000020284904659120586
]
] | true | null | null | null | null | null | 0.149045 | 0.077573 | null |
CO_1152579802679019462028936
|
11525798026790194620289366165950717492391340362023590539306372510667996405752157786427961705910684602272939065825437700089031576949990795816718940060028711
|
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|
[
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[
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]
] |
[
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[
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],
[
-4.2947,
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5.70781
]
] |
[
true,
true,
true
] |
Al7NiTi4
|
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 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_1038"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1010513710840991329802595
|
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| 2025-04-16T21:09:01 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -50.164289 |
[
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0.000014,
0.000014,
0.000148
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[
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[
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[
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[
0.040405,
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] |
[
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[
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CO_6161544248558507564372999
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[
true,
true,
true
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AlNi5Ti2
|
AlNi5Ti2
|
A5B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.125,
0.625,
0.25
] |
[
13,
28,
28,
28,
28,
28,
22,
22
] | 8 | 3 | 3 |
[
1,
1,
1
] |
[
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] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1012216045242983160662264
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| 2025-04-16T16:49:30 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -78.502659 |
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CO_5818193272412842609320660
|
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[
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[
true,
true,
true
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Ni9Ti3
|
Ni3Ti
|
A3B
|
[
"Ni",
"Ti"
] |
[
0.75,
0.25
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[
28,
28,
28,
28,
28,
28,
28,
28,
28,
22,
22,
22
] | 12 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_158"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1012269950058303265646822
|
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| 2025-04-16T17:42:42 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -49.371081 |
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0
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0,
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] | true | null | null | null | null | null | 0.070558 | 0.048116 | null |
CO_1254762587276129819977364
|
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[
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] |
[
true,
true,
true
] |
Al6Ni4
|
Al3Ni2
|
A3B2
|
[
"Al",
"Ni"
] |
[
0.6,
0.4
] |
[
13,
13,
13,
13,
13,
13,
28,
28,
28,
28
] | 10 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_27"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1012789117882894062977355
|
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| 2025-04-16T18:41:35 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -83.281611 |
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0.000001,
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[
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[
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[
0,
0.0000030583394716827964,
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] | true | null | null | null | null | null | 0.394162 | 0.188792 | null |
CO_1263676777819543166035840
|
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5.08784,
8.13229
],
[
1.46391,
5.08784,
4.54843
]
] |
[
true,
true,
true
] |
Al2Ni2Ti8
|
AlNiTi4
|
A4BC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] |
[
13,
13,
28,
28,
22,
22,
22,
22,
22,
22,
22,
22
] | 12 | 3 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_167"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1012805238247138494870124
|
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| 2025-04-16T18:11:11 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -33.501834 |
[
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0,
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[
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[
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[
0.000005,
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0.534428
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[
-0.000006,
0.000009,
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] |
[
[
0.014266154993940105,
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[
6.241509125883259e-8,
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],
[
6.241509125883259e-8,
1.2483018251766518e-7,
0.043409945630883094
]
] | true | null | null | null | null | null | 0.534937 | 0.427602 | null |
CO_5581066784934563990036242
|
5581066784934563990036242333755900485992637239774978424583833295445165247571557947634178169008247694019850931005491935870995106338378716485111128873073754
|
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|
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[
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[
0,
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[
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0,
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0
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[
0,
0,
4.80745
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[
0,
0,
18.3053
]
] |
[
true,
true,
true
] |
Ni2Ti3
|
Ni2Ti3
|
A3B2
|
[
"Ni",
"Ti"
] |
[
0.4,
0.6
] |
[
28,
28,
22,
22,
22
] | 5 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_2255"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1012891596181034558017025
|
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| 2025-04-16T20:12:06 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -48.994164 |
[
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0.000754
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[
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[
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[
-0.00008,
0.001587,
0.004166
],
[
0.000127,
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0.00346
]
] |
[
[
0.0004965120509640131,
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[
6.241509125883258e-7,
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0.000013668904985684336
],
[
-0.00000193486782902381,
0.000013668904985684336,
0.00037985824540125504
]
] | true | null | null | null | null | null | 0.012406 | 0.007159 | null |
CO_1074070432754779901647374
|
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|
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|
[
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[
1.761788,
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],
[
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]
] |
[
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[
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[
1.78396,
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],
[
3.54936,
3.51488,
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]
] |
[
true,
true,
true
] |
AlNi8
|
AlNi8
|
A8B
|
[
"Al",
"Ni"
] |
[
0.1111111111111111,
0.8888888888888888
] |
[
13,
28,
28,
28,
28,
28,
28,
28,
28
] | 9 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_317"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1013072105050321678719805
|
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| 2025-04-16T16:32:54 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -12.988051 |
[
[
0,
0,
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],
[
0,
0.000049,
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],
[
0,
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3.179442
]
] |
[
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[
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],
[
0,
-7.48981095105991e-7,
0.017877367343993637
]
] | true | null | null | null | null | null | 3.179442 | 2.119628 | null |
CO_7987720318065343587939363
|
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|
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|
[
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0
],
[
1.59079,
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0
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[
0,
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] |
[
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[
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3.26427
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[
1.59079,
0.91844,
1.09448
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] |
[
true,
true,
true
] |
AlNi2
|
AlNi2
|
A2B
|
[
"Al",
"Ni"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
13,
28,
28
] | 3 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_2156"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4454849146297188009967918
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| 2025-04-16T17:38:30 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -49.602664 |
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CO_3807809426390067695715173
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[
true,
true,
true
] |
Al6Ni4
|
Al3Ni2
|
A3B2
|
[
"Al",
"Ni"
] |
[
0.6,
0.4
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[
13,
13,
13,
13,
13,
13,
28,
28,
28,
28
] | 10 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_514"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4443028861816130860680822
|
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| 2025-04-16T20:40:07 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -10.866451 |
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0,
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0
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0,
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0
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[
0,
0,
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] | true | null | null | null | null | null | 0.000129 | 0.000087 | null |
CO_7670696496255706488855594
|
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0,
0,
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1.35036
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[
2.34502,
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[
true,
true,
true
] |
Al3
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13
] | 3 | 1 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_518"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4445610271451256504467531
|
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| 2025-04-16T17:48:31 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -106.714674 |
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[
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[
0.072328,
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[
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]
] | true | null | null | null | null | null | 0.387757 | 0.199941 | null |
CO_2499739648329336846402076
|
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[
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[
2.62115,
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] |
[
true,
true,
true
] |
Ni10Ti6
|
Ni5Ti3
|
A5B3
|
[
"Ni",
"Ti"
] |
[
0.625,
0.375
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[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
22,
22,
22,
22,
22,
22
] | 16 | 2 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_154"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4447650126673584085099192
|
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| 2025-04-16T17:12:24 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| 20.467483 |
[
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8.094922
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[
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[
31.64713,
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[
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0.6401527688550828
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] | true | null | null | null | null | null | 55.492078 | 27.144824 | null |
CO_6611302370091880351772454
|
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|
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|
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[
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[
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[
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],
[
0.05493,
3.2692,
6.27153
]
] |
[
true,
true,
true
] |
Al5Ni4Ti3
|
Al5Ni4Ti3
|
A5B4C3
|
[
"Al",
"Ni",
"Ti"
] |
[
0.4166666666666667,
0.3333333333333333,
0.25
] |
[
13,
13,
13,
13,
13,
28,
28,
28,
28,
22,
22,
22
] | 12 | 3 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_1343",
"train_1st_stage_1596",
"train_1st_stage_1996",
"train_1st_stage_1796",
"train_1st_stage_1396"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4447163547032676267384525
|
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| 2025-04-16T21:13:40 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -83.018384 |
[
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[
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] |
[
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],
[
0.0064688248882479255,
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-0.00850293271237328
]
] | true | null | null | null | null | null | 0.642486 | 0.394974 | null |
CO_8151360557051596579230394
|
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|
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|
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[
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[
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],
[
3.26707,
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]
] |
[
true,
true,
true
] |
Ni6Ti6
|
NiTi
|
AB
|
[
"Ni",
"Ti"
] |
[
0.5,
0.5
] |
[
28,
28,
28,
28,
28,
28,
22,
22,
22,
22,
22,
22
] | 12 | 2 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_670"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4465920185356472880225421
|
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| 2025-04-16T17:30:38 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -63.208267 |
[
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[
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[
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] |
[
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CO_6363199393170849199473519
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0,
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[
true,
true,
true
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Al6Ni6Ti2
|
Al3Ni3Ti
|
A3B3C
|
[
"Al",
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"Ti"
] |
[
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0.42857142857142855,
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[
13,
13,
13,
13,
13,
13,
28,
28,
28,
28,
28,
28,
22,
22
] | 14 | 3 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_2387"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4461288612526755135272372
|
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| 2025-04-16T18:43:26 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -26.446249 |
[
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] | true | null | null | null | null | null | 1.020497 | 0.591019 | null |
CO_1031076120681695072430701
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] |
[
true,
true,
true
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Ni2Ti2
|
NiTi
|
AB
|
[
"Ni",
"Ti"
] |
[
0.5,
0.5
] |
[
28,
28,
22,
22
] | 4 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_2341"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4457703283115339223151965
|
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| 2025-04-16T21:37:17 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -25.923398 |
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[
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[
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-0.00040407530080968217
]
] | true | null | null | null | null | null | 0.000464 | 0.000252 | null |
CO_1854848856609822827451532
|
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|
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[
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[
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[
3.62563,
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] |
[
true,
true,
true
] |
Ni3Ti
|
Ni3Ti
|
A3B
|
[
"Ni",
"Ti"
] |
[
0.75,
0.25
] |
[
28,
28,
28,
22
] | 4 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_491"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4463044846840431540972757
|
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| 2025-04-16T20:10:30 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -55.024156 |
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[
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] |
[
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0.0000039321507493064525,
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-0.020717566071726815
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] | true | null | null | null | null | null | 0.358058 | 0.190358 | null |
CO_1292238843353909883910342
|
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0
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0,
0,
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[
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1.98876
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[
2.77575,
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4.37102
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] |
[
true,
true,
true
] |
Ni4Ti4
|
NiTi
|
AB
|
[
"Ni",
"Ti"
] |
[
0.5,
0.5
] |
[
28,
28,
28,
28,
22,
22,
22,
22
] | 8 | 2 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_80"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4464704530052967848164538
|
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| 2025-04-16T18:45:21 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -74.419756 |
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[
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[
0.00002,
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[
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[
0.000015,
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[
0.000018,
0.094181,
0.013692
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[
-0.000018,
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]
] |
[
[
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0
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[
1.2483018251766518e-7,
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-0.0016633621820478883
],
[
0,
-0.0016633621820478883,
0.02361181626849014
]
] | true | null | null | null | null | null | 0.231379 | 0.142247 | null |
CO_1023442075188153629783257
|
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|
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|
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[
0,
2.85765,
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] |
[
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[
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6.51363
],
[
0.98053,
1.51625,
1.8367
]
] |
[
true,
true,
true
] |
Al8Ni4Ti2
|
Al4Ni2Ti
|
A4B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.5714285714285714,
0.2857142857142857,
0.14285714285714285
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
28,
28,
22,
22
] | 14 | 3 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_573"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4464172939503941585816358
|
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| 2025-04-16T21:51:46 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -75.741492 |
[
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0.000203,
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0.000001
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[
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0.002575
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[
0.129712,
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[
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[
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[
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[
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[
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[
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[
0.205149,
0.172089,
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]
] |
[
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[
0.0014198809110471822,
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0.0008430406376330516
],
[
0.0005969379327994748,
0.0008430406376330516,
-0.003736417023118753
]
] | true | null | null | null | null | null | 0.267887 | 0.152666 | null |
CO_3266630304958183608198124
|
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|
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[
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] |
[
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[
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[
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[
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[
4.01601,
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-2.00203
],
[
6.04616,
-0.01793,
-2.00601
]
] |
[
true,
true,
true
] |
NiTi9
|
NiTi9
|
A9B
|
[
"Ni",
"Ti"
] |
[
0.1,
0.9
] |
[
28,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 10 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_979"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1013662891712879979274804
|
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| 2025-04-16T21:21:56 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -42.717908 |
[
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0.000829,
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[
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0.001204
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[
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[
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[
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[
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[
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0.000318
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[
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0.08512
]
] |
[
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[
0.0023596649401314246,
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],
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0.001968696808486097,
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]
] | true | null | null | null | null | null | 0.135576 | 0.068367 | null |
CO_1332310206881045983030073
|
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|
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|
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3.41882,
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[
3.01954,
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[
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[
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[
true,
true,
true
] |
Al3Ni5
|
Al3Ni5
|
A5B3
|
[
"Al",
"Ni"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
28,
28,
28,
28,
28
] | 8 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_728"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1013776845161613689763882
|
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| 2025-04-16T15:14:08 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -23.373617 |
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0.000483
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[
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3.1987
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[
0.001813,
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[
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0.043798729234334366
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] | true | null | null | null | null | null | 3.199576 | 1.279918 | null |
CO_2605644033653826565912709
|
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|
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0
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0,
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[
0,
0,
6.00237
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] |
[
true,
true,
true
] |
Al2NiTi2
|
Al2NiTi2
|
A2B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.4,
0.2,
0.4
] |
[
13,
13,
28,
22,
22
] | 5 | 3 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_2150"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4496639995481862288041668
|
4496639995481862288041668766091982866445015401265591790817767874307370341162494021218886684037517158161747796317452735010925856641464990446893261456123209
| 2025-04-16T18:53:17 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -24.387874 |
[
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0.000008613282593718895,
0.004837356817833301,
0.004454190572595328
]
] | true | null | null | null | null | null | 0.662563 | 0.495727 | null |
CO_1038045053737713988598234
|
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|
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|
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[
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]
] |
[
[
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[
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[
0.0083,
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2.42666
]
] |
[
true,
true,
true
] |
Al2Ti2
|
AlTi
|
AB
|
[
"Al",
"Ti"
] |
[
0.5,
0.5
] |
[
13,
13,
22,
22
] | 4 | 2 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_281"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4500913441336435125366850
|
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| 2025-04-16T21:30:02 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -50.819586 |
[
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0.000075,
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0.000021
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[
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[
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]
] |
[
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0.0009844108193343074,
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[
6.241509125883259e-8,
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],
[
-0.000006491169490918588,
-6.241509125883259e-8,
0.0009842859891517899
]
] | true | null | null | null | null | null | 0.404647 | 0.112924 | null |
CO_4816282726323575312569745
|
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|
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|
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[
0,
6.06891,
0
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[
2.99564,
0,
2.99564
]
] |
[
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0
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[
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[
2.99564,
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0
],
[
1.49782,
4.55168,
1.49782
]
] |
[
true,
true,
true
] |
Al2Ni3Ti3
|
Al2Ni3Ti3
|
A3B3C2
|
[
"Al",
"Ni",
"Ti"
] |
[
0.25,
0.375,
0.375
] |
[
13,
13,
28,
28,
28,
22,
22,
22
] | 8 | 3 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_1000"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1014087042544105394201817
|
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| 2025-04-16T18:30:27 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -28.691218 |
[
[
0.083737,
0.083753,
0.001389
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[
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[
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[
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0.081824,
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[
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0.000029,
0.000002
],
[
0.000081,
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0.000015
]
] |
[
[
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[
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],
[
-0.00006191577052876192,
-0.00006216543089379724,
0.00355803469230101
]
] | true | null | null | null | null | null | 0.118441 | 0.078089 | null |
CO_4544117221824627870622231
|
454411722182462787062223147736921028604001325851922693607008495969438078979177359820173099799867995206143071952559313125082007738203633198027521532719729
|
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|
[
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2.44668
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[
2.85872,
-2.93365,
2.44668
],
[
2.93298,
2.93298,
-2.35791
]
] |
[
[
0.97032,
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0.07417
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[
1.88773,
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2.46128
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[
0.93308,
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[
1.92497,
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0.04439
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[
2.91423,
2.91426,
-1.13457
],
[
2.87679,
2.87676,
1.31211
]
] |
[
true,
true,
true
] |
Al4Ni2
|
Al2Ni
|
A2B
|
[
"Al",
"Ni"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
13,
13,
13,
13,
28,
28
] | 6 | 2 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_968"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1014404373395800920330761
|
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| 2025-04-17T18:48:22 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -79.257218 |
[
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0.000386,
0.303528
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[
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0.002625
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[
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[
0.015278,
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[
0.002024,
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[
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0.00013,
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[
0.020033,
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0.006461
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[
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0.000444,
0.880863
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[
0.039026,
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],
[
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0.026535
],
[
-0.02309,
0.001493,
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],
[
0.006828,
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1.05994
]
] |
[
[
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[
0.0009731761029077176,
0.05487803208368973,
-0.0008840473525901046
],
[
-0.0016579944841996286,
-0.0008840473525901046,
0.039610676610866695
]
] | true | null | null | null | null | null | 1.063732 | 0.432327 | null |
CO_6622515084983771302486504
|
6622515084983771302486504710098245983366044780574550537288314676166666283405062254319018221098343767963353471213541446517759104382228839327088335702639035
|
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|
[
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[
-1.35424,
2.34613,
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],
[
0.000049,
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26.1279
]
] |
[
[
0.02557,
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[
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4.35278
],
[
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],
[
1.36449,
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[
1.39122,
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[
0.04862,
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[
0.00731,
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[
0.05372,
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21.7552
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[
1.37678,
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10.8116
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[
1.37964,
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15.2637
],
[
1.40071,
0.78191,
19.6078
],
[
1.36848,
0.78192,
24.0592
]
] |
[
true,
true,
true
] |
Ni5Ti7
|
Ni5Ti7
|
A7B5
|
[
"Ni",
"Ti"
] |
[
0.4166666666666667,
0.5833333333333334
] |
[
28,
28,
28,
28,
28,
22,
22,
22,
22,
22,
22,
22
] | 12 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_2266"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1014731656602967619979795
|
10147316566029676199797953242900390070179049317048383698694984400580636156301049634997074414709065889794753605726723363578992515217941941076680760001007314
| 2025-04-16T18:07:29 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -47.545359 |
[
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0.00005,
-0.047906,
0.122872
],
[
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[
0.000017,
0.147453,
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],
[
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0.000043
],
[
0.024737,
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],
[
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0.00007
],
[
0.000061,
0.16119,
0.000026
],
[
-0.000034,
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]
] |
[
[
-0.009991657469078956,
1.2483018251766518e-7,
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],
[
1.2483018251766518e-7,
-0.007126180629385951,
0
],
[
-0.000002808679106647466,
0,
0.001174714432582488
]
] | true | null | null | null | null | null | 0.245382 | 0.136306 | null |
CO_1029798973673031915303975
|
10297989736730319153039758779472905707229923563793599357098382528989954250880746627505818588818888901014371918421471555656113655786609886153400770476721653
|
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|
[
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4.34462,
0
],
[
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0,
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],
[
2.4992,
0,
4.13312
]
] |
[
[
0,
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[
0,
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[
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],
[
0,
2.88174,
6.19968
],
[
0,
2.95407,
2.06656
]
] |
[
true,
true,
true
] |
Ni7Ti
|
Ni7Ti
|
A7B
|
[
"Ni",
"Ti"
] |
[
0.875,
0.125
] |
[
28,
28,
28,
28,
28,
28,
28,
22
] | 8 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_655"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1050882064534363860272869
|
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| 2025-04-16T21:21:56 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -37.08488 |
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[
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0.01756504222733444
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] | true | null | null | null | null | null | 0.000238 | 0.000129 | null |
CO_5056107841027381923396553
|
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0
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[
0,
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] |
[
true,
true,
true
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Al2Ni2Ti2
|
AlNiTi
|
ABC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
13,
13,
28,
28,
22,
22
] | 6 | 3 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_604"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4488375358917055226988113
|
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| 2025-04-16T18:08:39 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -79.080935 |
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[
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[
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[
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3.744905475529955e-7,
0.0887734212030764
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] | true | null | null | null | null | null | 1.764649 | 0.483262 | null |
CO_5738621251799370811419976
|
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[
7.69677,
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] |
[
true,
true,
true
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Al4Ti8
|
AlTi2
|
A2B
|
[
"Al",
"Ti"
] |
[
0.3333333333333333,
0.6666666666666666
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[
13,
13,
13,
13,
22,
22,
22,
22,
22,
22,
22,
22
] | 12 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_2259"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4490903432265235328192242
|
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| 2025-04-16T16:28:13 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -39.275005 |
[
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0,
0.033239,
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[
0,
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[
0,
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0,
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0
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[
0,
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0
],
[
0,
0.416599,
0.000001
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] |
[
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0
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[
0,
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0
],
[
0,
0,
-0.008763702963652682
]
] | true | null | null | null | null | null | 0.417046 | 0.165651 | null |
CO_1335367615645663205774307
|
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|
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[
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[
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[
1.9704,
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[
1.9704,
3.6416,
3.05379
]
] |
[
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_56"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4529242328366630438845842
|
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| 2025-04-17T18:06:06 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -46.331225 |
[
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-0.004732,
0.005227,
0.006067
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[
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0.001192
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[
0.331601,
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-0.382418
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[
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0.001107,
0.001392
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] |
[
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[
0.004768263311809773,
0.0029110398563119513,
-0.005495960860796503
],
[
0.005495836030613985,
-0.005495960860796503,
0.0013404889149659473
]
] | true | null | null | null | null | null | 0.605218 | 0.302594 | null |
CO_5875831578391546602567621
|
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|
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|
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[
3.11467,
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2.09281
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[
3.6318,
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]
] |
[
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[
4.9612,
0.78628,
-4.12999
],
[
1.93353,
1.90378,
0.00041
]
] |
[
true,
true,
true
] |
Al2Ni5Ti
|
Al2Ni5Ti
|
A5B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.25,
0.625,
0.125
] |
[
13,
13,
28,
28,
28,
28,
28,
22
] | 8 | 3 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_959",
"train_2nd_stage_960"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4529560132127675353807381
|
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| 2025-04-16T17:58:31 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -10.535029 |
[
[
-0.00003,
-0.00003,
0.00003
],
[
0.00003,
0.00003,
-0.00003
]
] |
[
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0,
0
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[
0,
-0.0022652933221480693,
0
],
[
0,
0,
-0.0022653557372393283
]
] | true | null | null | null | null | null | 0.000052 | 0.000052 | null |
CO_1065589911683404066021258
|
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|
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|
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2.87935,
0,
0
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[
0,
0,
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]
] |
[
[
0,
0,
0
],
[
1.43967,
1.43967,
-1.43967
]
] |
[
true,
true,
true
] |
AlNi
|
AlNi
|
AB
|
[
"Al",
"Ni"
] |
[
0.5,
0.5
] |
[
13,
28
] | 2 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_545"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1015216061990401254104959
|
10152160619904012541049590098914077709861469910041232368079572762398511846508604718190589317217925075187990055263369688711383930797085561824989969164121321
| 2025-04-16T17:11:48 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -21.416215 |
[
[
-0.000313,
0,
0
],
[
-0.208671,
-0.000001,
0
],
[
0.000095,
0,
0
],
[
0.208888,
0.000001,
0
]
] |
[
[
0.004506556834161488,
0,
0
],
[
0,
0.0001189631639393349,
0
],
[
0,
0,
0.00011902557903059373
]
] | true | null | null | null | null | null | 0.208888 | 0.104492 | null |
CO_9911106988867999297622683
|
9911106988867999297622683833742172106556823995525034002951276131721636308525930409797737249478762868446639339403031513120140085657206149125904397136339954
|
3894436526468662356929824540646311492500016962256157827246480916055549839303687702885307221385705290997855570572705972195045605990624254674280752836270120
|
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[
0,
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2.0392
],
[
-5.51674,
0,
0
]
] |
[
[
0,
0,
0
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[
-4.10906,
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0
],
[
-2.75837,
0,
0
],
[
-1.40768,
-2.0392,
0
]
] |
[
true,
true,
true
] |
AlNi3
|
AlNi3
|
A3B
|
[
"Al",
"Ni"
] |
[
0.25,
0.75
] |
[
13,
28,
28,
28
] | 4 | 2 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_213"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1052581117775186502926151
|
10525811177751865029261519364989195040298135203252192687861147387070524704719968589843061707076304102697005007377145347949381183383529295574408687814975929
| 2025-04-16T18:13:40 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -27.616109 |
[
[
0.000001,
-0.00001,
0.000012
],
[
0.000011,
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0.000018
],
[
-0.00002,
0.000029,
-0.000036
],
[
0.000008,
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0.000005
]
] |
[
[
-0.023709371056127696,
1.2483018251766518e-7,
-6.241509125883259e-8
],
[
1.2483018251766518e-7,
-0.02370924622594518,
1.8724527377649775e-7
],
[
-6.241509125883259e-8,
1.8724527377649775e-7,
-0.02370924622594518
]
] | true | null | null | null | null | null | 0.00005 | 0.000026 | null |
CO_5920210082131671027590556
|
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|
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|
[
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0
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[
3.04092,
0,
3.04092
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[
0,
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3.04092
]
] |
[
[
0,
0,
0
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[
4.56138,
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4.56138
],
[
1.52046,
-1.52046,
1.52046
],
[
3.04092,
-3.04092,
3.04092
]
] |
[
true,
true,
true
] |
Ni2Ti2
|
NiTi
|
AB
|
[
"Ni",
"Ti"
] |
[
0.5,
0.5
] |
[
28,
28,
22,
22
] | 4 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_2146"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1052416098995350815367554
|
10524160989953508153675546889134403115142236337380094750882205646113448972612544251566255136062304875436784906600793490986205686071679298883096638236752804
| 2025-04-16T18:16:41 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -17.60108 |
[
[
0.032278,
-0.032278,
0.032259
],
[
-0.000112,
0.000112,
-0.000112
],
[
-0.031998,
0.031998,
-0.031996
],
[
-0.000168,
0.000168,
-0.000151
]
] |
[
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CO_1270741354941275817222278
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Al3Ni
|
Al3Ni
|
A3B
|
[
"Al",
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[
0.75,
0.25
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[
13,
13,
13,
28
] | 4 | 2 | 3 |
[
1,
1,
1
] |
[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1015989664448732910835802
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| 2025-04-16T17:52:43 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -50.623583 |
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CO_1298885898001130110714293
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[
true,
true,
true
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Al8Ni3
|
Al8Ni3
|
A8B3
|
[
"Al",
"Ni"
] |
[
0.7272727272727273,
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[
13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
28
] | 11 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_122"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1015737651172002121148806
|
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| 2025-04-17T18:26:41 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -79.194452 |
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0,
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] | true | null | null | null | null | null | 0.621308 | 0.314362 | null |
CO_1190687497509293824787720
|
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[
true,
true,
true
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Ni8Ti4
|
Ni2Ti
|
A2B
|
[
"Ni",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
22,
22,
22,
22
] | 12 | 2 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_607"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4555556025099873900035120
|
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| 2025-04-16T17:31:44 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -43.546467 |
[
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[
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[
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0.014140451000144817
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] | true | null | null | null | null | null | 0.000074 | 0.000069 | null |
CO_1122174050790920434007468
|
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] |
[
true,
true,
true
] |
AlNi7
|
AlNi7
|
A7B
|
[
"Al",
"Ni"
] |
[
0.125,
0.875
] |
[
13,
28,
28,
28,
28,
28,
28,
28
] | 8 | 2 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_305"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4554596298430379202784261
|
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| 2025-04-17T18:48:22 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -46.793676 |
[
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[
0.033822,
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0
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[
0.071548,
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[
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6.241509125883259e-8
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[
0,
6.241509125883259e-8,
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]
] | true | null | null | null | null | null | 0.232983 | 0.096874 | null |
CO_3419050747126226746548263
|
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|
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[
2.53344,
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] |
[
true,
true,
true
] |
Al2Ni5Ti
|
Al2Ni5Ti
|
A5B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.25,
0.625,
0.125
] |
[
13,
13,
28,
28,
28,
28,
28,
22
] | 8 | 3 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_634"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4554120926303289654516269
|
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| 2025-04-16T21:22:14 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -7.058564 |
[
[
0.03996,
-0.039978,
-0.000004
],
[
-0.03996,
0.039978,
0.000004
]
] |
[
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0.002727414657828466,
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0.0003734919060928541
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[
0.00037342949100159533,
0.0003734919060928541,
0.008017592962744598
]
] | true | null | null | null | null | null | 0.056525 | 0.056525 | null |
CO_1236157937756178234370859
|
1236157937756178234370859109830817534483150535103791155717860253903752407824789592046187306894535676416099716774159914513323430481709647817726062160130745
|
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|
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[
0.177722,
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[
1.50572,
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]
] |
[
[
4.52741,
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0.66135
],
[
2.08537,
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1.45736
]
] |
[
true,
true,
true
] |
Al2
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13
] | 2 | 1 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_313"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4527922768895348602936372
|
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| 2025-04-16T21:22:14 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -49.374535 |
[
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0.000393,
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0
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[
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[
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]
] |
[
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0
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[
0.00006353856290149156,
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0
],
[
0,
0,
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]
] | true | null | null | null | null | null | 0.033835 | 0.016287 | null |
CO_1194308921568238350952744
|
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|
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|
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[
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[
0,
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4.107745
]
] |
[
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[
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2.05387
]
] |
[
true,
true,
true
] |
Al6Ni4
|
Al3Ni2
|
A3B2
|
[
"Al",
"Ni"
] |
[
0.6,
0.4
] |
[
13,
13,
13,
13,
13,
13,
28,
28,
28,
28
] | 10 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_33"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4536534995718183572061280
|
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| 2025-04-16T18:31:36 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -53.734319 |
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[
0.072012,
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[
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0.007763313880956114
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] | true | null | null | null | null | null | 0.381146 | 0.254959 | null |
CO_1055768884486886101157036
|
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1.13101,
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[
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[
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[
2.71428,
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]
] |
[
true,
true,
true
] |
Al3Ni4Ti2
|
Al3Ni4Ti2
|
A4B3C2
|
[
"Al",
"Ni",
"Ti"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
13,
13,
13,
28,
28,
28,
28,
22,
22
] | 9 | 3 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_904"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4531449668481013783200978
|
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| 2025-04-16T19:57:28 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -72.699033 |
[
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0
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[
0.019207,
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0
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[
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[
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0.000003
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[
0.199687,
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] |
[
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[
0.0006421888739621284,
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[
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0.005599133006647353
]
] | true | null | null | null | null | null | 0.410939 | 0.208201 | null |
CO_4633543723922877794066712
|
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|
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|
[
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[
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0
],
[
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0
]
] |
[
[
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0
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[
0.01868,
2.11994,
1.87711
],
[
1.59054,
5.18243,
1.87711
]
] |
[
true,
true,
true
] |
Al2Ni8Ti2
|
AlNi4Ti
|
A4BC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
22,
22
] | 12 | 3 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_863"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4552006205498846404954952
|
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| 2025-04-17T17:45:49 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -93.07823 |
[
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0.329376,
0.233779
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[
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[
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[
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[
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[
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[
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[
0.000056,
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0.000396
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[
0.000053,
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] |
[
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[
0,
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[
6.241509125883259e-8,
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-0.02773439546122729
]
] | true | null | null | null | null | null | 0.405127 | 0.180645 | null |
CO_5416794845718602363582954
|
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|
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|
[
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3.67587,
0,
0
],
[
0,
5.08519,
0
],
[
0,
0,
10.1578
]
] |
[
[
1.83794,
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6.4908
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[
1.83794,
3.62984,
3.66696
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[
1.83794,
1.08724,
1.41192
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[
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[
0,
0,
0
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[
0,
2.5426,
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[
0,
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[
0,
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[
0,
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[
0,
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[
1.83794,
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[
1.83794,
3.67632,
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[
1.83794,
1.13372,
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[
1.83794,
3.95147,
6.26841
],
[
0,
0,
5.07888
],
[
0,
2.5426,
0
]
] |
[
true,
true,
true
] |
Al4Ni10Ti2
|
Al2Ni5Ti
|
A5B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.25,
0.625,
0.125
] |
[
13,
13,
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
22,
22
] | 16 | 3 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_600"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4545547732616095870870891
|
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| 2025-04-16T16:00:44 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -48.125708 |
[
[
0.608709,
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-0.131627
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[
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[
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0.257572,
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[
0.72414,
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[
-0.166195,
0.033555,
0.153964
],
[
-0.268526,
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0.033372
]
] |
[
[
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[
0.0009843484042430484,
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0.0012403126934955211
],
[
0.0035558501641069513,
0.0012403126934955211,
-0.00852646320177786
]
] | true | null | null | null | null | null | 0.883504 | 0.506268 | null |
CO_1932370570574829137308383
|
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|
4370414795561249330642196502368811939797694664413634702636388060117365884227807409667171356650778622154835521521450710903716078405134226179294254399783243
|
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0
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[
0,
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[
4.33608,
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]
] |
[
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[
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[
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[
0.05703,
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[
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[
1.50651,
-4.32399,
-4.34714
],
[
3.01254,
-3.01544,
-5.84082
]
] |
[
true,
true,
true
] |
Al3Ni6
|
AlNi2
|
A2B
|
[
"Al",
"Ni"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
13,
13,
13,
28,
28,
28,
28,
28,
28
] | 9 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_1211"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4548918458057125345098302
|
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| 2025-04-16T20:35:24 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -39.786446 |
[
[
-0.005438,
-0.068874,
0.07856
],
[
0.037247,
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-0.020779
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[
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[
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[
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[
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[
0.005422,
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[
0.043091,
0.005118,
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[
-0.042647,
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0.090051
]
] |
[
[
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[
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],
[
0.0030612105658807025,
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]
] | true | null | null | null | null | null | 0.104618 | 0.076827 | null |
CO_7324975233911594951608200
|
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|
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|
[
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[
1.63101,
4.40257,
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],
[
1.57025,
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]
] |
[
[
2.62946,
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[
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[
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[
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[
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[
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[
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[
1.99649,
1.62168,
-3.79276
],
[
1.16703,
-2.40254,
-5.22051
]
] |
[
true,
true,
true
] |
Al7Ni2
|
Al7Ni2
|
A7B2
|
[
"Al",
"Ni"
] |
[
0.7777777777777778,
0.2222222222222222
] |
[
13,
13,
13,
13,
13,
13,
13,
28,
28
] | 9 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_785"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1016896691964677730136143
|
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| 2025-04-16T15:44:05 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -26.271134 |
[
[
-0.000011,
0.000024,
-0.000024
],
[
-0.000003,
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0.000011
],
[
0.000005,
0.000045,
0.000049
],
[
0.000009,
-0.000054,
-0.000035
]
] |
[
[
0.00999833588384365,
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0
],
[
-6.241509125883259e-8,
0.011650962670195018,
0
],
[
0,
0,
0.011650837840012501
]
] | true | null | null | null | null | null | 0.000067 | 0.000046 | null |
CO_2827323094544506222421397
|
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[
true,
true,
true
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AlNiTi2
|
AlNiTi2
|
A2BC
|
[
"Al",
"Ni",
"Ti"
] |
[
0.25,
0.25,
0.5
] |
[
13,
28,
22,
22
] | 4 | 3 | 3 |
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1,
1,
1
] |
[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1055220628960733034540729
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| 2025-04-16T16:06:34 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -46.215395 |
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CO_5548767175783805124775696
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true,
true,
true
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Al4Ni4Ti2
|
Al2Ni2Ti
|
A2B2C
|
[
"Al",
"Ni",
"Ti"
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[
0.4,
0.4,
0.2
] |
[
13,
13,
13,
13,
28,
28,
28,
28,
22,
22
] | 10 | 3 | 3 |
[
1,
1,
1
] |
[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1055218093494744551474088
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| 2025-04-16T18:09:37 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -46.764492 |
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] | true | null | null | null | null | null | 0.405427 | 0.17568 | null |
CO_1035876721993636100651488
|
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[
true,
true,
true
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Al2Ni5Ti
|
Al2Ni5Ti
|
A5B2C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.25,
0.625,
0.125
] |
[
13,
13,
28,
28,
28,
28,
28,
22
] | 8 | 3 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_460"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1016695319065304646153754
|
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| 2025-04-16T20:57:06 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -87.052521 |
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] | true | null | null | null | null | null | 0.466735 | 0.302231 | null |
CO_1116923951809394584635152
|
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[
2.85569,
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] |
[
true,
true,
true
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Al10Ti6
|
Al5Ti3
|
A5B3
|
[
"Al",
"Ti"
] |
[
0.625,
0.375
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[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
22,
22,
22,
22,
22,
22
] | 16 | 2 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_257"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1054525487471621929966811
|
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| 2025-04-16T16:55:51 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -74.070641 |
[
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[
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] | true | null | null | null | null | null | 1.273158 | 0.60093 | null |
CO_4436748634713332102298693
|
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|
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[
6.31857,
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]
] |
[
true,
true,
true
] |
Ni2Ti8
|
NiTi4
|
A4B
|
[
"Ni",
"Ti"
] |
[
0.2,
0.8
] |
[
28,
28,
22,
22,
22,
22,
22,
22,
22,
22
] | 10 | 2 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_894"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1054695391565861268471134
|
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| 2025-04-16T20:22:27 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -89.596536 |
[
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[
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] |
[
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0.0007751954334347007,
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0.01929306644392648
]
] | true | null | null | null | null | null | 0.733536 | 0.467966 | null |
CO_1041067373751365437800200
|
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|
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|
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[
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[
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[
1.85964,
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[
3.87592,
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] |
[
true,
true,
true
] |
Ni2Ti10
|
NiTi5
|
A5B
|
[
"Ni",
"Ti"
] |
[
0.16666666666666666,
0.8333333333333334
] |
[
28,
28,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 12 | 2 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_740"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4568346554217643191898507
|
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| 2025-04-16T16:08:30 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -52.764867 |
[
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0.008897,
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0.020221
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[
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0.032171,
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[
-0.054008,
0.053975,
-0.117138
]
] |
[
[
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],
[
0.0006372580817526806,
0.002674112169893423,
-0.0005737819339424479
],
[
0.0005735946886686714,
-0.0005737819339424479,
0.002761306052382012
]
] | true | null | null | null | null | null | 0.139827 | 0.091075 | null |
CO_1792800320323119637143710
|
1792800320323119637143710581241048478612914951514489660977025081839513949518046064359883275878468618328739857378998080759270365898600927147456433680013048
|
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|
[
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0
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[
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[
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]
] |
[
[
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[
1.34376,
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-1.83138
],
[
0.77432,
-3.75967,
-5.25991
]
] |
[
true,
true,
true
] |
AlNi4Ti3
|
AlNi4Ti3
|
A4B3C
|
[
"Al",
"Ni",
"Ti"
] |
[
0.125,
0.5,
0.375
] |
[
13,
28,
28,
28,
28,
22,
22,
22
] | 8 | 3 | 3 |
[
1,
1,
1
] |
[
"train_1st_stage_619"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1054945936900780465486949
|
10549459369007804654869494850524117646182913611826435999495806271667094432367929317367892607303544247433437107018002599559947940663141090761025324693434294
| 2025-04-16T21:21:56 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -77.817106 |
[
[
0.071548,
-0.040885,
-0.179465
],
[
0,
0.078766,
-0.1841
],
[
-0.071544,
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],
[
-0.072882,
0.041661,
0.178943
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[
0.072885,
0.04166,
0.178944
],
[
0.000002,
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0.183655
],
[
0.000001,
0.000019,
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],
[
0.000002,
-0.006203,
0.333605
],
[
-0.000005,
0.006209,
-0.333568
],
[
-0.00001,
0.002411,
-0.183013
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[
-0.000011,
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0.183003
],
[
-0.00001,
0.001635,
-0.05214
],
[
0.000024,
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0.053613
]
] |
[
[
0.0017158532737965664,
-6.241509125883259e-8,
6.241509125883259e-8
],
[
-6.241509125883259e-8,
0.001146752471698531,
0.0004035759800796114
],
[
6.241509125883259e-8,
0.0004035759800796114,
0.0027395856006239383
]
] | true | null | null | null | null | null | 0.333663 | 0.179241 | null |
CO_4449636997829117803499859
|
4449636997829117803499859788046862249589875384453307613277361632098045541366483153765176676333609196579660270785779412165959085817264141196665231787486421
|
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|
[
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],
[
2.57775,
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0.021809
],
[
0,
-2.92487,
9.18564
]
] |
[
[
1.30621,
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2.49035
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[
0,
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2.47896
],
[
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6.73891
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[
0,
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6.75029
],
[
0,
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4.61463
],
[
0,
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1.20753
],
[
0,
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8.02173
],
[
0,
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4.14241
],
[
0,
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5.08685
],
[
0,
-5.95029,
0.05853
],
[
0,
-5.90015,
9.17072
]
] |
[
true,
true,
true
] |
Al7Ti6
|
Al7Ti6
|
A7B6
|
[
"Al",
"Ti"
] |
[
0.5384615384615384,
0.46153846153846156
] |
[
13,
13,
13,
13,
13,
13,
13,
22,
22,
22,
22,
22,
22
] | 13 | 2 | 3 |
[
1,
1,
1
] |
[
"train_2nd_stage_486"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1017084397417200046366702
|
10170843974172000463667025236961271727137170416900314744499029188012347470553379225480351677195531327722323731952188290037798919428072909319818187031962837
| 2025-04-17T18:16:17 |
DS_dtjyh96dypuu_0
| 1 |
VASP
|
DFT
| -83.61902 |
[
[
-0.059671,
0.150396,
-0.168362
],
[
-0.264317,
-0.000014,
-0.04888
],
[
0.040684,
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],
[
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0.046846
],
[
0.059844,
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0.166681
],
[
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0.022855,
0.134656
],
[
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0.310032,
0.077236
],
[
0.110875,
0.01378,
0.117488
],
[
-0.52953,
0.410396,
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],
[
0.52856,
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0.605186
],
[
-0.112509,
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-0.112654
],
[
0.331084,
-0.311779,
-0.081115
]
] |
[
[
0.008784924094680685,
0.008038689263590084,
0.0032791640645565456
],
[
0.008038689263590084,
0.018446530561182933,
0.010324891641309862
],
[
0.0032791640645565456,
0.010324891641309862,
0.0068926233578954
]
] | true | null | null | null | null | null | 0.902492 | 0.361071 | null |
CO_6321908999801571896491585
|
6321908999801571896491585688547585792574479523980156030942890819302070304089085470932149174874610259785584829402159414531095143735158448710058632210453547
|
7762701962486032687059553667484255532771207081200425949220860909327981607786512578557175465289919672906828496765404034407846843533270350755285512679275676
|
[
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],
[
3.39403,
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],
[
1.91321,
3.59538,
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]
] |
[
[
5.01459,
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],
[
1.70567,
1.90998,
0.05624
],
[
3.56331,
1.70536,
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],
[
3.41418,
1.65606,
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],
[
3.49928,
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],
[
1.55655,
1.86068,
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],
[
1.6617,
0.0653,
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],
[
3.34443,
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-4.03712
],
[
5.55891,
1.64839,
-3.85407
],
[
4.08432,
2.04295,
0.28109
],
[
1.77543,
3.67676,
-1.75882
],
[
3.45815,
3.50075,
-4.18622
]
] |
[
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_814"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
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