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A6B2CD
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DS_5drebe4tktiu_0
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VASP
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DFT
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A16B4C3D3E2
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PO_1000863845334610859322108
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DS_5drebe4tktiu_0
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VASP
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DFT
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PO_1000890939642106882026724
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| 2025-04-16T21:37:22
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DS_5drebe4tktiu_0
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VASP
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DFT
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CO_1251543634709770722629142
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Cr6K4O18
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Cr3K2O9
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A9B3C2
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data/MD/4214/MD_1791643211047866908204214.json
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PO_1000805622370122612722867
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DS_5drebe4tktiu_0
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VASP
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DFT
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GaO6ReSr2
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GaO6ReSr2
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A6B2CD
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/0795/MD_1322979522268467978590795.json
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PO_1000841685010339381062797
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| 2025-04-16T17:45:08
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DS_5drebe4tktiu_0
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VASP
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DFT
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CO_1262885467663761774836763
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B16Re4Tb4
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B4ReTb
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A4BC
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/7180/MD_2151338695826189558027180.json
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PO_1000847687951431156340944
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DS_5drebe4tktiu_0
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VASP
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DFT
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CO_2648967164494258263759645
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true
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B16Ge4O36Rb8
|
B4GeO9Rb2
|
A9B4C2D
|
[
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[
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8,
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/2311/MD_1221101334816534294462311.json
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PO_1000844640883653286351906
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| 2025-04-16T22:03:29
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DS_5drebe4tktiu_0
| 1
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VASP
|
DFT
| null |
[] |
[] | null | null | null | -1.283576
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CO_1043402878383087669879987
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[
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Li8O3Sb
|
Li8O3Sb
|
A8B3C
|
[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/0248/MD_7241905971361286066780248.json
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PO_1000888436783442706461419
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| 2025-04-16T17:11:10
|
DS_5drebe4tktiu_0
| 1
|
VASP
|
DFT
| null |
[] |
[] | null | null | null | -0.17669
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CO_1029687689019364553677599
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10296876890193645536775992565992441049426699686521892997803916044045465186282650980788484180167013141808965862336510739987189982281183357217618387146996071
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[
true,
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true
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MgRu2U
|
MgRu2U
|
A2BC
|
[
"Mg",
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"U"
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[
0.25,
0.5,
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[
12,
92,
44,
44
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/9458/MD_8458574802666436070719458.json
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|
PO_1000919075392778914025665
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| 2025-04-16T17:30:38
|
DS_5drebe4tktiu_0
| 1
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VASP
|
DFT
| null |
[] |
[] | null | null | null | -3.16204
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CO_4002923569857097204863988
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[
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true
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Ba4Cu2F28Mg2Sb4
|
Ba2CuF14MgSb2
|
A14B2C2DE
|
[
"Ba",
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"F",
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[
0.1,
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[
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9,
9,
9,
9,
9,
9,
9,
9,
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9,
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9
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| 5
| 0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0872/MD_3168175863082941779640872.json
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|
PO_1000907763881864026646336
|
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| 2025-04-16T21:44:51
|
DS_5drebe4tktiu_0
| 1
|
VASP
|
DFT
| null |
[] |
[] | null | null | null | 0.10989
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CO_1187434279351703544893611
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[
true,
true,
true
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CeMg14Mn
|
CeMg14Mn
|
A14BC
|
[
"Ce",
"Mg",
"Mn"
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[
0.0625,
0.875,
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[
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
25
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| 3
| 0
|
[
0,
0,
0
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[
"matbench_mp_gap_3331",
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/9277/MD_1233241629203135343999277.json
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PO_1000972094528231468458350
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| 2025-04-16T21:56:50
|
DS_5drebe4tktiu_0
| 1
|
VASP
|
DFT
| null |
[] |
[] | null | null | null | -0.413136
| null | null | null | null | null |
CO_2594729418495123713090207
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[
true,
true,
true
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K8P8
|
KP
|
AB
|
[
"K",
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[
0.5,
0.5
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15,
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15,
15,
15,
15,
19,
19,
19,
19,
19,
19,
19,
19
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| 2
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0
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/4996/MD_8806539231104636419524996.json
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PO_1000992698366524745602182
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| 2025-04-16T21:13:01
|
DS_5drebe4tktiu_0
| 1
|
VASP
|
DFT
| null |
[] |
[] | null | null | null | -1.797263
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CO_1170042534460268275000281
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true,
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true
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Li4O12Rb4Zn8
|
LiO3RbZn2
|
A3B2CD
|
[
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[
0.14285714285714285,
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30,
30,
30,
30,
30,
30,
30,
30,
37,
37,
37,
37
] | 28
| 4
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|
[
0,
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0
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/0420/MD_1115428940159345382280420.json
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|
PO_1000974649373851735168843
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| 2025-04-16T16:25:26
|
DS_5drebe4tktiu_0
| 1
|
VASP
|
DFT
| null |
[] |
[] | null | null | null | -1.553339
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CO_8574559945284522592079436
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8574559945284522592079436431414249848352653003567221946634729549352579833438483775101847989034072194108823148638306774539998636080479431106090002786640574
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[
true,
true,
true
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O3PdSc
|
O3PdSc
|
A3BC
|
[
"O",
"Pd",
"Sc"
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[
0.6,
0.2,
0.2
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[
21,
46,
8,
8,
8
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| 3
| 0
|
[
0,
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0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7098/MD_5297140110022004025627098.json
| null |
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|
PO_1000995985172363507240126
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| 2025-04-16T17:10:46
|
DS_5drebe4tktiu_0
| 1
|
VASP
|
DFT
| null |
[] |
[] | null | null | null | -0.481018
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CO_1865408956950978762680564
|
1865408956950978762680564500690088791636124120877564065174521052041410654894992694019467970693266158881709941275025220543117983687652425276664913451231232
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[
true,
true,
true
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Pd6Pr14
|
Pd3Pr7
|
A7B3
|
[
"Pd",
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[
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59,
59,
59,
59,
59,
59,
59,
46,
46,
46,
46,
46,
46
] | 20
| 2
| 0
|
[
0,
0,
0
] |
[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0168/MD_6709953393165319090220168.json
| null |
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|
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|
PO_1000973273696790763869079
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| 2025-04-16T16:45:11
|
DS_5drebe4tktiu_0
| 1
|
VASP
|
DFT
| null |
[] |
[] | null | null | null | -1.383551
| null | null | null | null | null |
CO_1110274249778302604951809
|
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|
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[
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] |
[
true,
true,
true
] |
H2Br2Ca2
|
BrCaH
|
ABC
|
[
"Br",
"Ca",
"H"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
1,
1,
20,
20,
35,
35
] | 6
| 3
| 0
|
[
0,
0,
0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5180/MD_2995114615204535233645180.json
| null |
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|
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|
PO_1000968678883449571434739
|
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| 2025-04-16T17:23:25
|
DS_5drebe4tktiu_0
| 1
|
VASP
|
DFT
| null |
[] |
[] | null | null | null | -2.227106
| null | null | null | null | null |
CO_3165729397821882507214324
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PO_1000985720206130384308979
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DS_5drebe4tktiu_0
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DFT
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A3B
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Al4Eu2
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DS_5drebe4tktiu_0
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PO_1001049093408733485313313
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| 2025-04-16T18:44:29
|
DS_5drebe4tktiu_0
| 1
|
VASP
|
DFT
| null |
[] |
[] | null | null | null | -0.183361
| null | null | null | null | null |
CO_2962810703510976068462172
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2962810703510976068462172811460145109517099180605868107451226728798658712146095636755770188072548379728755389064721371908659937837175089938707915682252567
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true
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CeEuZn2
|
CeEuZn2
|
A2BC
|
[
"Ce",
"Eu",
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[
0.25,
0.25,
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[
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63,
30,
30
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| 3
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/6547/MD_6719556927430263129606547.json
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PO_1001001810319328373578949
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| 2025-04-16T21:38:17
|
DS_5drebe4tktiu_0
| 1
|
VASP
|
DFT
| null |
[] |
[] | null | null | null | -3.024445
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CO_4054997848118964943711939
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[
true,
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true
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Ba2NdO6Sb
|
Ba2NdO6Sb
|
A6B2CD
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[
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[
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[
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51,
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60
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| 4
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/4360/MD_4408284473134245712244360.json
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PO_1001098413446439227086970
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| 2025-04-16T21:43:16
|
DS_5drebe4tktiu_0
| 1
|
VASP
|
DFT
| null |
[] |
[] | null | null | null | -1.880358
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CO_4993279054359663304877818
|
499327905435966330487781830067407990447422670444065344069284452300876222561597258120598239673173247039472966543140552071268788402001641395855168213020441
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1.4428994181606671,
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4.435196123433689
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[
true,
true,
true
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O16P4Tl8
|
O4PTl2
|
A4B2C
|
[
"O",
"P",
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[
0.5714285714285714,
0.14285714285714285,
0.2857142857142857
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 3
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|
[
0,
0,
0
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[
"matbench_mp_gap_8630",
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8226/MD_1324547152020487467968226.json
| null |
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|
PO_1001055838047251618399042
|
10010558380472516183990426932830206239163890669078459236864007238820223636730192300280366514961139281517285832371164757254529899736510975615663796368858771
| 2025-04-16T21:22:14
|
DS_5drebe4tktiu_0
| 1
|
VASP
|
DFT
| null |
[] |
[] | null | null | null | -3.193349
| null | null | null | null | null |
CO_6995702330591918474708368
|
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[
true,
true,
true
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F16Na4V4
|
F4NaV
|
A4BC
|
[
"F",
"Na",
"V"
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[
0.6666666666666666,
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[
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9,
9,
9,
9,
9,
9,
11,
11,
11,
11,
23,
23,
23,
23
] | 24
| 3
| 0
|
[
0,
0,
0
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[
"matbench_mp_gap_98625",
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3256/MD_1162762375475463231303256.json
| null |
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|
PO_1001046336912522634090298
|
10010463369125226340902985754780101139784234245205094994802649095330125442100446358706856082458092743509435866666763238810820734223823438610756973332239025
| 2025-04-16T18:16:41
|
DS_5drebe4tktiu_0
| 1
|
VASP
|
DFT
| null |
[] |
[] | null | null | null | -0.323028
| null | null | null | null | null |
CO_1150281797194399298439081
|
11502817971943992984390818631543808257570913210954331699185193322459816976028899720066418272486404986672885898287446404984126913798659120644662506003654662
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] |
[
true,
true,
true
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Er2GaMg
|
Er2GaMg
|
A2BC
|
[
"Er",
"Ga",
"Mg"
] |
[
0.5,
0.25,
0.25
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[
68,
68,
12,
31
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| 3
| 0
|
[
0,
0,
0
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[
"matbench_mp_gap_40424",
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4938/MD_5211952859891817170514938.json
| null |
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|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001006568574778147352545
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10010065685747781473525451976721916301610131865637349846374799542544628445019375384093372973786622359140304342376838281946858570377151289533703420582583801
| 2025-04-16T15:09:27
|
DS_5drebe4tktiu_0
| 1
|
VASP
|
DFT
| null |
[] |
[] | null | null | null | -2.87743
| null | null | null | null | null |
CO_9927979720006458786314323
|
9927979720006458786314323916354514689213752830458953228491850827794728888873914770451353924677743214858696831830171437596258579496029175983935116775270132
|
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[
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[
3.35174446,
1.93513035,
5.47337536
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[
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[
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] |
[
true,
true,
true
] |
AuF6Rb2Ti
|
AuF6Rb2Ti
|
A6B2CD
|
[
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DS_5drebe4tktiu_0
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DS_5drebe4tktiu_0
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PO_1001180831056256881527120
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DS_5drebe4tktiu_0
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Co5Li9Mn2O16
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Co5Li9Mn2O16
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A16B9C5D2
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PO_1001162239251681754874127
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DS_5drebe4tktiu_0
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B2NbW
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[
0.5,
0.25,
0.25
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[
41,
5,
5,
74
] | 4
| 3
| 0
|
[
0,
0,
0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9972/MD_6950732191012390078059972.json
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PO_1001180188027516685376698
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| 2025-04-16T20:22:40
|
DS_5drebe4tktiu_0
| 1
|
VASP
|
DFT
| null |
[] |
[] | null | null | null | 0.134739
| null | null | null | null | null |
CO_2002525878747094901488929
|
2002525878747094901488929597561386787281037429777186657523252179514738366319612846226716872167111031256717652115571257804493971759915991644540560124866383
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[
true,
true,
true
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CsMg14Sn
|
CsMg14Sn
|
A14BC
|
[
"Cs",
"Mg",
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[
0.0625,
0.875,
0.0625
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[
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12,
12,
12,
12,
12,
12,
12,
12,
12,
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12,
12,
12,
12,
50
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| 3
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/2664/MD_3375991328420947956612664.json
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|
PO_1001105034087889409468372
|
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| 2025-04-16T16:05:18
|
DS_5drebe4tktiu_0
| 1
|
VASP
|
DFT
| null |
[] |
[] | null | null | null | -0.314429
| null | null | null | null | null |
CO_1799009492606074797887219
|
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[
true,
true,
true
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Fe2Nb8P2
|
FeNb4P
|
A4BC
|
[
"Fe",
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"P"
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[
0.16666666666666666,
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[
41,
41,
41,
41,
41,
41,
41,
41,
26,
26,
15,
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| 3
| 0
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[
0,
0,
0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4733/MD_3337992579543984684794733.json
| null |
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PO_1001122204559707947853794
|
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| 2025-04-16T17:10:24
|
DS_5drebe4tktiu_0
| 1
|
VASP
|
DFT
| null |
[] |
[] | null | null | null | 0.141584
| null | null | null | null | null |
CO_9222818109548345996134597
|
9222818109548345996134597488744031801331844834577533986439556146774984815116011247403004249835006864429886705473230214461415255273359482685990058344842810
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[
true,
true,
true
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H3Co
|
CoH3
|
A3B
|
[
"Co",
"H"
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[
0.25,
0.75
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[
27,
1,
1,
1
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| 2
| 0
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/9038/MD_5803285574220836121799038.json
| null |
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|
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|
PO_1001131562843849429703845
|
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| 2025-04-16T18:13:42
|
DS_5drebe4tktiu_0
| 1
|
VASP
|
DFT
| null |
[] |
[] | null | null | null | -0.70887
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CO_6487222982699756926881181
|
6487222982699756926881181336631892428223282357577888992726571192759612397213910172779779260312943697929667752638457536573687852592869758304475535035103738
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[
true,
true,
true
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AuEu2Pd
|
AuEu2Pd
|
A2BC
|
[
"Au",
"Eu",
"Pd"
] |
[
0.25,
0.5,
0.25
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[
63,
63,
46,
79
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| 3
| 0
|
[
0,
0,
0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3116/MD_8663868330815293429043116.json
| null |
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|
PO_1001159982731095506735264
|
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| 2025-04-16T17:18:49
|
DS_5drebe4tktiu_0
| 1
|
VASP
|
DFT
| null |
[] |
[] | null | null | null | -2.031021
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CO_1056744533128705970617057
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10567445331287059706170574191388622027813039097360565086224823067759848362303386790400920778351868433645198226130079039805655298494291265818203673818189463
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[
true,
true,
true
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Li10Mn10O24
|
Li5Mn5O12
|
A12B5C5
|
[
"Li",
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[
0.22727272727272727,
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8,
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8,
8,
8,
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8,
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] | 44
| 3
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|
[
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3562/MD_4409478107763131099403562.json
| null |
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|
PO_1001190777556601662013903
|
10011907775566016620139039255443347441265962902607348217225764266905661185661157181938762460369608407216545204006338331227734641472962122311136112895330987
| 2025-04-16T21:37:22
|
DS_5drebe4tktiu_0
| 1
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VASP
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DFT
| null |
[] |
[] | null | null | null | -0.794773
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CO_7514053623244679970314433
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NiSi3Th2
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NiSi3Th2
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A3B2C
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/1024/MD_6064880118948726552961024.json
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PO_1001270634596345935482494
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| 2025-04-16T20:11:06
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DS_5drebe4tktiu_0
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VASP
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DFT
| null |
[] |
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CO_4494477172576254063883044
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La3NSn
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La3NSn
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A3BC
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[
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data/MD/6598/MD_8457791143988265411236598.json
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PO_1001241589341906952814146
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| 2025-04-16T20:11:35
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DS_5drebe4tktiu_0
| 1
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VASP
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DFT
| null |
[] |
[] | null | null | null | -0.4232
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CO_9149122990278371951450918
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Ca8Ge4In8Sr4
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Ca2GeIn2Sr
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A2B2CD
|
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/5283/MD_5558023357069192911565283.json
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PO_1001290836373699361305959
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| 2025-04-16T15:18:43
|
DS_5drebe4tktiu_0
| 1
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VASP
|
DFT
| null |
[] |
[] | null | null | null | -2.811504
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CO_5312691035927745322683358
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Nb8O16
|
NbO2
|
A2B
|
[
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[
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| 2
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/0469/MD_1253775083215089417700469.json
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PO_1001295890485594746798342
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| 2025-04-17T18:16:17
|
DS_5drebe4tktiu_0
| 1
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VASP
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DFT
| null |
[] |
[] | null | null | null | -0.819017
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CO_1797733939035352929231254
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Hf2Pb2Se8Tl4
|
HfPbSe4Tl2
|
A4B2CD
|
[
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[
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| 4
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/1900/MD_5394015212685788059451900.json
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PO_1001292806385832010679079
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| 2025-04-17T18:16:17
|
DS_5drebe4tktiu_0
| 1
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VASP
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DFT
| null |
[] |
[] | null | null | null | -2.272036
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CO_7420337674161108981435346
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/5920/MD_4261206785759967084685920.json
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DS_5drebe4tktiu_0
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VASP
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DFT
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[] |
[] | null | null | null | -1.532221
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PO_1001206381056913669410746
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DS_5drebe4tktiu_0
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DFT
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C2Li4Mn2Na2O14P2
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CLi2MnNaO7P
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A7B2CDEF
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PO_1001234994410590965684068
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DS_5drebe4tktiu_0
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Al8O12
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Al2O3
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A3B2
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PO_1001200925920314856255347
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DS_5drebe4tktiu_0
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DFT
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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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[
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[
-0.9805688579124285,
-5.2575616479124285,
-0.9798795755845824
]
] |
[
true,
true,
true
] |
CoFe8O16Zn3
|
CoFe8O16Zn3
|
A16B8C3D
|
[
"Co",
"Fe",
"O",
"Zn"
] |
[
0.03571428571428571,
0.2857142857142857,
0.5714285714285714,
0.10714285714285714
] |
[
30,
30,
30,
26,
26,
26,
26,
26,
26,
26,
26,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 4
| 0
|
[
0,
0,
0
] |
[
"matbench_mp_gap_69482",
"matbench_mp_e_form_79385"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5016/MD_1148731444550426765245016.json
| null |
{"materials-project-version": "2019.7.30", "volume": 312.93261311172665, "hash": "11487314445504267652450163704512581812346301853670531988279943211684634600356093394746941983915115653718724857502547097066713437550264320874301499733471817", "id": "MD_1148731444550426765245016"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Dunn, A., Wang, Q., Ganose, A., Dopp, D., and Jain, A. Matbench mp e form. ColabFit, 2024. https://doi.org/10.60732/3cef7b09
Cite this dataset
Dunn, A., Wang, Q., Ganose, A., Dopp, D., and Jain, A. Matbench mp e form. ColabFit, 2024. https://doi.org/10.60732/3cef7b09This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_5drebe4tktiu_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Matbench mp e form
Description
Matbench v0.1 test dataset for predicting DFT formation energy from structure. Adapted from Materials Project database. Entries having formation energy more than 2.5eV and those containing noble gases are removed. Retrieved April 2, 2019. For benchmarking w/ nested cross validation, the order of the dataset must be identical to the retrieved data; refer to the Automatminer/Matbench publication for more details.Matbench is an automated leaderboard for benchmarking state of the art ML algorithms predicting a diverse range of solid materials' properties. It is hosted and maintained by the Materials Project.
Dataset authors
Alexander Dunn, Qi Wang, Alex Ganose, Daniel Dopp, Anubhav Jain
Publication
https://doi.org/10.1038/s41524-020-00406-3
Original data link
https://matbench.materialsproject.org/
License
MIT
Number of unique molecular configurations
132741
Number of atoms
3869238
Elements included
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, Hf, Hg, Ho, I, In, Ir, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Y, Yb, Zn, Zr
Properties included
formation energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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