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DS_s05lflv67rsn_0
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VASP
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| 2025-08-05T13:35:29
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DS_s05lflv67rsn_0
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VASP
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| 2025-08-05T13:35:29
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DS_s05lflv67rsn_0
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VASP
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DS_s05lflv67rsn_0
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VASP
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DFT-PBEsol
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A20B4C3
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| 2025-08-05T13:35:29
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DS_s05lflv67rsn_0
| 1
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VASP
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O26Re4Sb8
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O13Re2Sb4
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A13B4C2
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PO_2095410252284425550615824
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| 2025-08-05T13:35:29
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DS_s05lflv67rsn_0
| 1
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VASP
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DFT-PBEsol
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Hg4O16Re4
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HgO4Re
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A4BC
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DS_s05lflv67rsn_0
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DS_s05lflv67rsn_0
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KLaP2Se6
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DS_s05lflv67rsn_0
| 1
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VASP
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DFT-PBEsol
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DS_s05lflv67rsn_0
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DS_s05lflv67rsn_0
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DS_s05lflv67rsn_0
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DS_s05lflv67rsn_0
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A8B7C2D2
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Cr2Hg2O12Pb4
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CrHgO6Pb2
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DS_s05lflv67rsn_0
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K4Mn2Se4
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K2MnSe2
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PO_2200717403470437210402286
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DS_s05lflv67rsn_0
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VASP
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F4Pb
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F4Pb
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A4B
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PO_5140128571622440690404644
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DS_s05lflv67rsn_0
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VASP
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DFT-PBEsol
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CLiNS
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ABCD
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DS_s05lflv67rsn_0
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DFT-PBEsol
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Dy2I6
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DyI3
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A3B
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DS_s05lflv67rsn_0
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Na2P30
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NaP15
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A15B
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| 2025-08-05T13:35:29
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DS_s05lflv67rsn_0
| 1
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VASP
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DFT-PBEsol
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Br7Nb3S
|
Br7Nb3S
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A7B3C
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PO_6929047978009788629358390
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DS_s05lflv67rsn_0
| 1
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VASP
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DFT-PBEsol
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CO_1014150864965428518391486
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Hg2O6V2
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HgO3V
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A3BC
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PO_2233753763419907581258450
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DS_s05lflv67rsn_0
| 1
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VASP
|
DFT-PBEsol
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DS_s05lflv67rsn_0
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DS_s05lflv67rsn_0
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DS_s05lflv67rsn_0
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H16Br4Na4O8
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BrH4NaO2
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A4B2CD
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Hg4O12Se4
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HgO3Se
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A3BC
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DS_s05lflv67rsn_0
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Bi2Br6
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BiBr3
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A3B
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DS_s05lflv67rsn_0
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VASP
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A2B2CD
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DS_s05lflv67rsn_0
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Cl4O10Sb8
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A5B4C2
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DS_s05lflv67rsn_0
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Ba4Ga2Sb2Te10
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Ba2GaSbTe5
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A5B2CD
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DS_s05lflv67rsn_0
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Cu3NO11Pb2Se2
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Cu3NO11Pb2Se2
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A11B3C2D2E
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DS_s05lflv67rsn_0
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VASP
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Br2Ca2CuO2
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Br2Ca2CuO2
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A2B2C2D
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DS_s05lflv67rsn_0
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Cl2Mn
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Cl2Mn
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A2B
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DS_s05lflv67rsn_0
| 1
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VASP
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DFT-PBEsol
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true
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H6Cl2Cu4O6
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ClCu2H3O3
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A3B3C2D
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PO_5265150563205977394592157
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|
DS_s05lflv67rsn_0
| 1
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VASP
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DFT-PBEsol
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DS_s05lflv67rsn_0
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A4B4C2D
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DS_s05lflv67rsn_0
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Hf2Te6
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HfTe3
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A3B
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DS_s05lflv67rsn_0
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Cl2Li2N2Ti2
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ClLiNTi
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ABCD
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DS_s05lflv67rsn_0
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VASP
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DS_s05lflv67rsn_0
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O8Pb4S
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A8B4C
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DS_s05lflv67rsn_0
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VASP
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I6Ir2
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I3Ir
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A3B
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PO_2513521372121657232366567
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DS_s05lflv67rsn_0
| 1
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VASP
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DFT-PBEsol
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Al2MgSe4
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Al2MgSe4
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A4B2C
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PO_1032655882187042088664676
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DS_s05lflv67rsn_0
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VASP
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DFT-PBEsol
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0,
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13.32030611
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[
0.85269655,
1.99250653,
19.45341103
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] |
[
true,
true,
true
] |
Cr2Nb2Se10
|
CrNbSe5
|
A5BC
|
[
"Cr",
"Nb",
"Se"
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[
0.14285714285714285,
0.14285714285714285,
0.7142857142857143
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[
41,
41,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 14
| 3
| 2
|
[
1,
1,
0
] |
[
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data/MD/1725/MD_1011508003950631985391725.json
| null |
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{"basis_set": "def2TZVPP", "input": {"charge-density-cutoff": "1320 Ry", "plane-wave-cutoff": "110 Ry"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "split": "test", "subset": "MC2D", "hash": "10115080039506319853917254468798402026726051876086555751422670608407879530442980878092921477637321375169113781509954429170696678073876988610581583044727472", "id": "MD_1011508003950631985391725"}
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PO_2291077638128733210622220
|
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| 2025-08-05T13:35:29
|
DS_s05lflv67rsn_0
| 1
|
VASP
|
DFT-PBEsol
| -10.817175
|
[
[
0,
0,
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[
0,
0,
0
],
[
0,
0,
0.52240521
]
] | null | null | null | null | null | null | null | 0.522405
| 0.34827
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CO_1384936496100225086119293
|
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0
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0,
0,
28.97029962
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[
[
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16.47029962
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[
0,
0,
14.48514981
],
[
0,
2.39115379,
12.5
]
] |
[
true,
true,
true
] |
BiTe2
|
BiTe2
|
A2B
|
[
"Bi",
"Te"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
52,
83,
52
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| 2
| 2
|
[
1,
1,
0
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data/MD/1725/MD_1011508003950631985391725.json
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{"basis_set": "def2TZVPP", "input": {"charge-density-cutoff": "1320 Ry", "plane-wave-cutoff": "110 Ry"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "split": "test", "subset": "MC2D", "hash": "10115080039506319853917254468798402026726051876086555751422670608407879530442980878092921477637321375169113781509954429170696678073876988610581583044727472", "id": "MD_1011508003950631985391725"}
|
PO_8579510879932301507044897
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| 2025-08-05T13:35:29
|
DS_s05lflv67rsn_0
| 1
|
VASP
|
DFT-PBEsol
| -30.743618
|
[
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0,
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0.00019738,
0,
0.34086515
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[
-0.00019738,
0,
-0.34086515
]
] | null | null | null | null | null | null | null | 0.340865
| 0.216119
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CO_4110067610663144397290057
|
4110067610663144397290057977558520189636335469535208275490422789550146932559082695935780459944772331345550722662706485746999283957895062430970903379709839
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4.0132407435,
0,
0
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[
0,
9.1760956596,
0
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[
0,
0,
29.29164706
]
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[
[
3.00986335,
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14.52451604
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3.00998054,
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1.00321407,
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12.5
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[
3.01002667,
6.88207174,
16.79164706
]
] |
[
true,
true,
true
] |
Br6Gd2
|
Br3Gd
|
A3B
|
[
"Br",
"Gd"
] |
[
0.75,
0.25
] |
[
64,
64,
35,
35,
35,
35,
35,
35
] | 8
| 2
| 2
|
[
1,
1,
0
] |
[
"Massive_Atomic_Diversity_MAD_mad-test__index_198"
] | null |
data/MD/1725/MD_1011508003950631985391725.json
| null |
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| null |
{"basis_set": "def2TZVPP", "input": {"charge-density-cutoff": "1320 Ry", "plane-wave-cutoff": "110 Ry"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "split": "test", "subset": "MC2D", "hash": "10115080039506319853917254468798402026726051876086555751422670608407879530442980878092921477637321375169113781509954429170696678073876988610581583044727472", "id": "MD_1011508003950631985391725"}
|
PO_9145084094240390567273787
|
9145084094240390567273787672865303704084375230743478424712933255321866178882430120462699852916673497271257982649913067915800111216942463411121834674919587
| 2025-08-05T13:35:29
|
DS_s05lflv67rsn_0
| 1
|
VASP
|
DFT-PBEsol
| -19.376944
|
[
[
0,
0,
-0.32371345
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[
0,
0,
-0.3270104
],
[
0,
0,
0.32371345
],
[
0,
0,
0.3270104
]
] | null | null | null | null | null | null | null | 0.32701
| 0.325362
| null |
CO_7193582028784036796255715
|
719358202878403679625571523728202094542203659985103601702919299443787070990140086054659592270991069636480375049256599365756294623316604850773869590013854
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0
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[
-1.8854499099449,
3.2656950393895,
0
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[
0,
0,
30.49744282
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] |
[
[
2.82817487,
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16.00498105
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0.94272496,
1.63284752,
17.99744282
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[
-0.94272495,
2.72141253,
14.49246177
],
[
0.94272496,
1.63284752,
12.5
]
] |
[
true,
true,
true
] |
Br2Pr2
|
BrPr
|
AB
|
[
"Br",
"Pr"
] |
[
0.5,
0.5
] |
[
59,
35,
59,
35
] | 4
| 2
| 2
|
[
1,
1,
0
] |
[
"Massive_Atomic_Diversity_MAD_mad-test__index_199"
] | null |
data/MD/1725/MD_1011508003950631985391725.json
| null |
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| null |
{"basis_set": "def2TZVPP", "input": {"charge-density-cutoff": "1320 Ry", "plane-wave-cutoff": "110 Ry"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "split": "test", "subset": "MC2D", "hash": "10115080039506319853917254468798402026726051876086555751422670608407879530442980878092921477637321375169113781509954429170696678073876988610581583044727472", "id": "MD_1011508003950631985391725"}
|
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