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DS_6pieq95jrqpn_0
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A3BC
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DS_6pieq95jrqpn_0
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VASP
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PBE
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Ir2Rb6Se6
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IrRb3Se3
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A3B3C
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data/MD/8844/MD_7169797600026345190008844.json
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{"input": {"ENAUG": 446.842, "ENMAX": 275.0275, "PREC": "high", "kpoints": [4, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "71697976000263451900088443075268804887398769232029504224593866721626189347707009678448124356213351169029880536375408969613622187497450410200445468483109", "id": "MD_7169797600026345190008844"}
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PO_1000869873205769805254733
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| 2025-04-29T18:13:44
|
DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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H6Eu2
|
EuH3
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A3B
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data/MD/9988/MD_6174479205934105463399988.json
| null | null | null |
{"input": {"ENAUG": 549.628, "ENMAX": 312.5, "PREC": "high", "kpoints": [6, 6, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6174479205934105463399988891653720192848787608015735912606998535040138839860370161452927123152867318147671195545738506720860457799179197597337683679212257", "id": "MD_6174479205934105463399988"}
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PO_1000862627233006344250189
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|
DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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Ag3ReTe4
|
Ag3ReTe4
|
A4B3C
|
[
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| 2025-04-29T18:04:32
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DS_6pieq95jrqpn_0
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VASP
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PBE
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GeSTe
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ABC
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PO_1000845834680780602064300
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| 2025-04-29T18:04:37
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DS_6pieq95jrqpn_0
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VASP
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PBE
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CoI3
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CoI3
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A3B
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[
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data/MD/7863/MD_1235606474523328444197863.json
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PO_1000810989595033609881087
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DS_6pieq95jrqpn_0
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VASP
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PBE
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Re3S8
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Re3S8
|
A8B3
|
[
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data/MD/0750/MD_6865132792514800387940750.json
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PO_1000858399310975746436814
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| 2025-04-29T17:44:34
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DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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CO_6112723088357044947581930
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Br6Tm2
|
Br3Tm
|
A3B
|
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[
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[
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69,
35,
35,
35,
35,
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35
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data/MD/5213/MD_3922541186655096977965213.json
| null | null | null |
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PO_1000823581532625425727254
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| 2025-04-29T18:22:58
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DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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CO_3045619595559771593858627
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true
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Br6NiPd2
|
Br6NiPd2
|
A6B2C
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[
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[
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data/MD/3528/MD_3141650528768719518573528.json
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PO_1000896878548333216632422
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|
DS_6pieq95jrqpn_0
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VASP
|
PBE
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CO_3119398599413357447865505
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Ag2F2
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AgF
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AB
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DS_6pieq95jrqpn_0
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FeSe2Sn
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A2BC
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PO_1000868223185927795258858
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DS_6pieq95jrqpn_0
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Ag14P10
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Ag7P5
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A7B5
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PO_1000849426585443671746253
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| 2025-04-29T18:52:09
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DS_6pieq95jrqpn_0
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VASP
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PBE
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In2MgSe2
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In2MgSe2
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A2B2C
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data/MD/5119/MD_5694162386367121942905119.json
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PO_1000866670178324216692590
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| 2025-04-29T18:52:13
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DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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Br7Tl5
|
Br7Tl5
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A7B5
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data/MD/0891/MD_9551862161492980013990891.json
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PO_1000887619311471044755431
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DS_6pieq95jrqpn_0
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VASP
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PBE
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CO_9772810515593076322744361
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BrTl3
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A3B
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DS_6pieq95jrqpn_0
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CoN2Pb2
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A2B2C
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data/MD/3510/MD_1186062265772414900653510.json
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PO_1000810960764885641742214
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DS_6pieq95jrqpn_0
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Bi2Ca2I10
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BiCaI5
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A5BC
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data/MD/3210/MD_1160962391387831718233210.json
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PO_1000835432685797636376928
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DS_6pieq95jrqpn_0
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PBE
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Co2P4Yb2
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CoP2Yb
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A2BC
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data/MD/7589/MD_4873918526157420034437589.json
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PO_1000803728392926198528499
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DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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Cu6P4Sm2
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Cu3P2Sm
|
A3B2C
|
[
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[
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data/MD/9348/MD_4779219866480785746549348.json
| null | null | null |
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PO_1000857439639290305212083
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DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
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DS_6pieq95jrqpn_0
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Dy2P6Pb6
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DyP3Pb3
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A3B3C
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DS_6pieq95jrqpn_0
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A2BC
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data/MD/5322/MD_1299381602561948686745322.json
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DS_6pieq95jrqpn_0
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O9Rh4
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O9Rh4
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A9B4
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| 2
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data/MD/4829/MD_3187977810936997039814829.json
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PO_1000820321348459924129364
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| 2025-04-29T17:53:25
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DS_6pieq95jrqpn_0
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VASP
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PBE
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As3MoYb
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As3MoYb
|
A3BC
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data/MD/6986/MD_7728627643526549578956986.json
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PO_1000853159241289553818799
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| 2025-04-29T17:53:00
|
DS_6pieq95jrqpn_0
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VASP
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PBE
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Cr7N8
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Cr7N8
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A8B7
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data/MD/3510/MD_1186062265772414900653510.json
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PO_1000881666835111100563115
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DS_6pieq95jrqpn_0
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VASP
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PBE
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I6N4Rh6
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I3N2Rh3
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A3B3C2
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data/MD/0861/MD_3805264899900039405840861.json
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PO_1000839901443945208241566
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| 2025-04-29T17:44:59
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DS_6pieq95jrqpn_0
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VASP
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PBE
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AgAs3Cr
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AgAs3Cr
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A3BC
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[
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[
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33
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| 3
| 3
|
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1
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data/MD/7958/MD_1080263706380460638187958.json
| null | null | null |
{"input": {"ENAUG": 519.424, "ENMAX": 332.10375, "PREC": "high", "kpoints": [9, 8, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10802637063804606381879589662570174870125894802231250413040070508652650835029429334031768778472114808741098470934604908421662664191902377293645712688126116", "id": "MD_1080263706380460638187958"}
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PO_1000815306582375427798665
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| 2025-04-29T18:58:21
|
DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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CO_1097465386356327995306450
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Ca2Na6
|
CaNa3
|
A3B
|
[
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[
0.25,
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[
11,
11,
11,
11,
11,
11,
20,
20
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| 2
| 3
|
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1
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[
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[
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data/MD/0471/MD_1201939476434340025730471.json
| null | null | null |
{"input": {"ENAUG": 420.852, "ENMAX": 333.2325, "PREC": "high", "kpoints": [4, 4, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12019394764343400257304715086592944878296343832048454239367022130566411451627427535352216143442312372506699458484688245402001517168100753855384107666344105", "id": "MD_1201939476434340025730471"}
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PO_1000876891156294175868315
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| 2025-04-29T18:58:08
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -31.737839
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CO_3816337261485556210933115
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true
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Ag3As3Hf
|
Ag3As3Hf
|
A3B3C
|
[
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[
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[
72,
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47,
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33
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| 3
| 3
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[
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[
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data/MD/9905/MD_1059250047186707588219905.json
| null | null | null |
{"input": {"ENAUG": 462.758, "ENMAX": 312.3075, "PREC": "high", "kpoints": [7, 7, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10592500471867075882199057077467480341675179695314455607998280714128982689059134308041544694353649745529743289615949506376478399894086243072224054169791715", "id": "MD_1059250047186707588219905"}
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PO_1000847467316485024415808
|
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| 2025-04-29T19:05:59
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -68.273728
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Be6Ni2P6
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Be3NiP3
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A3B3C
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data/MD/6005/MD_1216432250692935020786005.json
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PO_1000829725042099785138320
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DS_6pieq95jrqpn_0
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VASP
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PBE
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Br2IRu
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Br2IRu
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A2BC
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[
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[
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data/MD/2537/MD_7638352089239947297912537.json
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PO_1000810100784061261811891
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| 2025-04-29T17:43:14
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DS_6pieq95jrqpn_0
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VASP
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PBE
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true
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In2N2
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InN
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AB
|
[
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[
0.5,
0.5
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[
49,
49,
7,
7
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| 3
|
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1
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data/MD/9197/MD_1007211010393377996129197.json
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PO_1000823748305320615482034
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| 2025-04-29T17:43:13
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DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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CO_1269296173989061869474974
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true
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Cl6Ho2
|
Cl3Ho
|
A3B
|
[
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[
0.75,
0.25
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[
67,
67,
17,
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17,
17,
17,
17
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1
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data/MD/3271/MD_4297235317502317914813271.json
| null | null | null |
{"input": {"ENAUG": 356.192, "ENMAX": 350.0, "PREC": "high", "kpoints": [4, 7, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4297235317502317914813271280155398444711006513472681700532367520935465535925737606412552993284742700557205350786648096188408051826260749996975323990480946", "id": "MD_4297235317502317914813271"}
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PO_1000877018774423009805631
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| 2025-04-29T18:36:40
|
DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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CO_1157997695527339104936011
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true
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Cl4I4Zr2
|
Cl2I2Zr
|
A2B2C
|
[
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[
0.4,
0.4,
0.2
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[
40,
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53,
53,
53,
53,
17,
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17,
17
] | 10
| 3
| 3
|
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1
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[
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[
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data/MD/0200/MD_1029483912638857604340200.json
| null | null | null |
{"input": {"ENAUG": 370.139, "ENMAX": 350.0, "PREC": "high", "kpoints": [4, 2, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10294839126388576043402006651489732613775523835909300589506707015916555503174445698334479632196487310814993807656497842183166968712880520785647215439470553", "id": "MD_1029483912638857604340200"}
|
PO_1000873955794960955749389
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| 2025-04-29T18:36:34
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -44.00734
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CO_8946460548822666347240603
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true
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Cl2F6Ge2
|
ClF3Ge
|
A3BC
|
[
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"F",
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[
0.2,
0.6,
0.2
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[
32,
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17,
17,
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9,
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9,
9,
9
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| 3
| 3
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data/MD/1671/MD_2734474053304275093231671.json
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PO_1000835161937239646057509
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| 2025-04-29T18:37:27
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DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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CO_4248418202197697017181318
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Ag2Hg3Te4
|
Ag2Hg3Te4
|
A4B3C2
|
[
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[
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[
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47,
80,
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80,
52,
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52
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[
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data/MD/0681/MD_1197377612656803034340681.json
| null | null | null |
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PO_1000812747785512272256985
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| 2025-04-29T19:14:55
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DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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CO_9310925095120506650119788
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Cl6Re2S2
|
Cl3ReS
|
A3BC
|
[
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[
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0.2,
0.2
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[
75,
75,
16,
16,
17,
17,
17,
17,
17,
17
] | 10
| 3
| 3
|
[
1,
1,
1
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[
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data/MD/3893/MD_1211636676735288230293893.json
| null | null | null |
{"input": {"ENAUG": 370.28, "ENMAX": 350.0, "PREC": "high", "kpoints": [3, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1211636676735288230293893637523896179394345909723911852271700699624435463338728538340478450346560163913475351663107860850301569331543308239117035846072194", "id": "MD_1211636676735288230293893"}
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PO_1000870814598429980984724
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| 2025-04-29T18:07:01
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DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
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CO_8437505294638117772472298
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[
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true,
true
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Bi2Cu6
|
BiCu3
|
A3B
|
[
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[
0.25,
0.75
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[
29,
29,
29,
29,
29,
29,
83,
83
] | 8
| 2
| 3
|
[
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1
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[
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[
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data/MD/0094/MD_4092258851414643382220094.json
| null | null | null |
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|
PO_1000868623276961111994254
|
10008686232769611119942542034012339107407434258772441198723668386056416830616316730509175999846661709433539586233563039456273005012611465668488622714712901
| 2025-04-29T19:15:15
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -26.372931
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[
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CO_1054036213345233792163902
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true,
true,
true
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As3CdRe
|
As3CdRe
|
A3BC
|
[
"As",
"Cd",
"Re"
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[
0.6,
0.2,
0.2
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[
48,
75,
33,
33,
33
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| 3
| 3
|
[
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1
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[
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[
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data/MD/1079/MD_5788675425548011997541079.json
| null | null | null |
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|
PO_1000824657958290193228925
|
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| 2025-04-29T17:45:43
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -36.762214
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[
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[
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0
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[
0,
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CO_3792845266900795099060672
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[
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[
true,
true,
true
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Br6Li4Tl2
|
Br3Li2Tl
|
A3B2C
|
[
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[
0.5,
0.3333333333333333,
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[
3,
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3,
3,
81,
81,
35,
35,
35,
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35,
35
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| 3
| 3
|
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[
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[
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] |
data/MD/5818/MD_1013934000644779081775818.json
| null | null | null |
{"input": {"ENAUG": 503.852, "ENMAX": 339.56125, "PREC": "high", "kpoints": [13, 2, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10139340006447790817758180445850679401053330437098586303584256791952414271920751578294397570625208188406963522265809377062464315631962574832082073952893358", "id": "MD_1013934000644779081775818"}
|
PO_1000841461906183825293986
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| 2025-04-29T18:07:02
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -15.887223
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CO_1264162246231847440430360
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B2I3
|
B2I3
|
A3B2
|
[
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[
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0.6
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[
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| 3
|
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data/MD/1956/MD_9487542261518487940321956.json
| null | null | null |
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PO_1000863998531374732492378
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| 2025-04-29T18:24:57
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -129.100243
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CO_9640561446214923495849526
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true,
true
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Fe9P11
|
Fe9P11
|
A11B9
|
[
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[
0.45,
0.55
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15,
15,
15,
15,
26,
26,
26,
26,
26,
26,
26,
26,
26
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| 2
| 3
|
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1
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[
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data/MD/2118/MD_9455593185745925905532118.json
| null | null | null |
{"input": {"ENAUG": 578.342, "ENMAX": 366.5475, "PREC": "high", "kpoints": [5, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9455593185745925905532118929016067331454511351008174100366761320117701994249157832016195208843705211649666146179846948180039145325787030013165856592968762", "id": "MD_9455593185745925905532118"}
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PO_1000834689649901496149093
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| 2025-04-29T18:36:47
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -17.158099
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[
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CO_8353585066952270953102975
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true,
true,
true
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Ac5Cd
|
Ac5Cd
|
A5B
|
[
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[
0.8333333333333334,
0.16666666666666666
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[
89,
89,
89,
89,
89,
48
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| 2
| 3
|
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1,
1,
1
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[
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[
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data/MD/1297/MD_3674550696170022036161297.json
| null | null | null |
{"input": {"ENAUG": 543.281, "ENMAX": 342.9275, "PREC": "high", "kpoints": [4, 4, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3674550696170022036161297925910981055454768474830971907337096682838807653605813321982101927413019402141335464964966360284190538864700540033226195107799393", "id": "MD_3674550696170022036161297"}
|
PO_1000876728422658580413979
|
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| 2025-04-29T19:15:23
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -6.940929
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[
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[
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[
0,
0.28298275,
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| null | null | null | null | null | 0.331145
| 0.331041
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CO_3437582033159247839951520
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[
true,
true,
true
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H2Rb2
|
HRb
|
AB
|
[
"H",
"Rb"
] |
[
0.5,
0.5
] |
[
1,
1,
37,
37
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
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[
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data/MD/4403/MD_6636685891211892396604403.json
| null | null | null |
{"input": {"ENAUG": 423.861, "ENMAX": 312.5, "PREC": "high", "kpoints": [4, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6636685891211892396604403067075818298960226430891310408831497792074281522866536829781421687982633092522433061788474950252474017763808809527102033380972181", "id": "MD_6636685891211892396604403"}
|
PO_1000884871650238949000021
|
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| 2025-04-29T19:15:24
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -19.575366
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[
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[
0,
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0
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[
0,
0,
-3.46254699
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] | false
| null | null | null | null | null | 0.016051
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CO_1243553154914818396916191
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true,
true
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H4Tl4
|
HTl
|
AB
|
[
"H",
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[
0.5,
0.5
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[
1,
1,
1,
1,
81,
81,
81,
81
] | 8
| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/7710/MD_5019630651205704971167710.json
| null | null | null |
{"input": {"ENAUG": 400.0, "ENMAX": 312.5, "PREC": "high", "kpoints": [11, 6, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5019630651205704971167710471172215167583648266843998767011659946286360173237561699662469477911484630010243551409683066238803993655176727618531869578402517", "id": "MD_5019630651205704971167710"}
|
PO_1000891111068817084431212
|
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| 2025-04-29T18:06:53
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -35.725512
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[
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[
0,
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0
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[
0,
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] | false
| null | null | null | null | null | 0.027757
| 0.015988
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CO_1040628596032767989618091
|
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F6Ir2
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F3Ir
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A3B
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[
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77,
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data/MD/5931/MD_1005223342315595658355931.json
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PO_1000821000369872261408555
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DS_6pieq95jrqpn_0
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VASP
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Ag2Rh2Se6
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AgRhSe3
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A3BC
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[
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34,
34
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| 3
| 3
|
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data/MD/9258/MD_9562775570468173603709258.json
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PO_1000897503574668943150805
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| 2025-04-29T17:46:00
|
DS_6pieq95jrqpn_0
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VASP
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PBE
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As2I3V3
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As2I3V3
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A3B3C2
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| 3
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data/MD/6400/MD_5576430638199299878816400.json
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PO_1000843132472624738102259
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| 2025-04-29T17:45:47
|
DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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true
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Au8Se12
|
Au2Se3
|
A3B2
|
[
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[
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34,
34,
34,
34,
34,
34,
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34,
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34,
34,
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| 2
| 3
|
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data/MD/7831/MD_6855049882121767803527831.json
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PO_1000835928945199292462614
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| 2025-04-29T18:16:32
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
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CO_6537326740689307691205242
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true
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Hg2Te4W
|
Hg2Te4W
|
A4B2C
|
[
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[
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[
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74
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| 3
| 3
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[
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data/MD/1850/MD_1098208364044331386311850.json
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PO_1000859236258465059710062
|
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| 2025-04-29T18:36:26
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -102.687191
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DS_6pieq95jrqpn_0
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Cd3Hg7
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Cd3Hg7
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A7B3
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data/MD/8553/MD_1091342238763258503168553.json
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DS_6pieq95jrqpn_0
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VASP
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PBE
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S4Tl8
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STl2
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A2B
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data/MD/1858/MD_1104334625916358105841858.json
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PO_1000808455738044492538966
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DS_6pieq95jrqpn_0
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VASP
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PBE
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Te4Ti
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Te4Ti
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A4B
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[
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[
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data/MD/7009/MD_6396010067649374646777009.json
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PO_1000823830169926001555474
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| 2025-04-29T18:16:37
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DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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I8Sc2Sm2
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I4ScSm
|
A4BC
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data/MD/9554/MD_2050142713198118206779554.json
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PO_1000814275012667823934188
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| 2025-04-29T18:28:59
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -24.892741
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CO_6448185660803951834990550
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Ag6O2
|
Ag3O
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A3B
|
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[
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[
47,
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data/MD/1551/MD_7161618208820831524551551.json
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PO_1000874496824925121873781
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| 2025-04-29T19:02:23
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -36.440613
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CO_5177453808310053937417157
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[
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true,
true
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Au5Cl11
|
Au5Cl11
|
A11B5
|
[
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[
0.3125,
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17,
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17,
17,
17,
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17,
17,
17,
17,
17
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| 2
| 3
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data/MD/2941/MD_1162228548468488550262941.json
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{"input": {"ENAUG": 356.67, "ENMAX": 350.0, "PREC": "high", "kpoints": [3, 3, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11622285484684885502629411521065234320766408555763520068004473745352443450654753385724220161798304825002596243201970620392809188684480430252925441085855667", "id": "MD_1162228548468488550262941"}
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PO_1000880637669081597022295
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| 2025-04-29T18:20:13
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -41.457413
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CO_1005029164279738932051991
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[
true,
true,
true
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Ag4Cl6F6
|
Ag2Cl3F3
|
A3B3C2
|
[
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"Cl",
"F"
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[
0.25,
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[
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47,
17,
17,
17,
17,
17,
17,
9,
9,
9,
9,
9,
9
] | 16
| 3
| 3
|
[
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1
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[
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[
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data/MD/8508/MD_7167172047197861277398508.json
| null | null | null |
{"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [10, 4, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7167172047197861277398508482172061311834754094759401443781204047128419496746483882364575338903821078612784841523668507453774981418492925666068041313517263", "id": "MD_7167172047197861277398508"}
|
PO_1000892244759263878585327
|
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| 2025-04-29T19:08:03
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -16.490474
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0
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[
0,
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] | false
| null | null | null | null | null | 0.056259
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CO_2235946602649584635062671
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true,
true,
true
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Cl2Se2Tl2
|
ClSeTl
|
ABC
|
[
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[
0.3333333333333333,
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0.3333333333333333
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[
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81,
34,
34,
17,
17
] | 6
| 3
| 3
|
[
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1
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[
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[
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data/MD/2739/MD_2109706056017471870812739.json
| null | null | null |
{"input": {"ENAUG": 446.842, "ENMAX": 350.0, "PREC": "high", "kpoints": [7, 3, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2109706056017471870812739715956501747321134184126638363500667286676668265582058516906120547585960815997671468914695365627528323163438130506829615349121623", "id": "MD_2109706056017471870812739"}
|
PO_1000803917306789941043014
|
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| 2025-04-29T18:21:27
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -17.507557
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4e-8,
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0
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[
0,
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| null | null | null | null | null | 0.924661
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CO_1339187386038182430642815
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0
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[
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15
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[
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[
true,
true,
true
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Cd2Pd6
|
CdPd3
|
A3B
|
[
"Cd",
"Pd"
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[
0.25,
0.75
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[
48,
48,
46,
46,
46,
46,
46,
46
] | 8
| 2
| 3
|
[
1,
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1
] |
[
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[
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data/MD/2501/MD_2248755535243314699602501.json
| null | null | null |
{"input": {"ENAUG": 456.106, "ENMAX": 342.9275, "PREC": "high", "kpoints": [3, 3, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2248755535243314699602501390410512589010639882038400358698587224507932863621130921028625800030671747724432760429537460093535155293446140391513519470706750", "id": "MD_2248755535243314699602501"}
|
PO_1000864688223367139955937
|
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| 2025-04-29T17:56:12
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -40.039891
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[
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DS_6pieq95jrqpn_0
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DS_6pieq95jrqpn_0
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PBE
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O6Pb6
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OPb
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AB
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data/MD/7680/MD_3662199656455876604797680.json
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PO_1000824194497592556616151
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DS_6pieq95jrqpn_0
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VASP
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PBE
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Au8Se12
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Au2Se3
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A3B2
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data/MD/5842/MD_4598354833830985998175842.json
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PO_1000865587570272050918440
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| 2025-04-29T18:50:57
|
DS_6pieq95jrqpn_0
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VASP
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PBE
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Br2Dy2Te2
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BrDyTe
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ABC
|
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DS_6pieq95jrqpn_0
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VASP
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Ag4Au3
|
Ag4Au3
|
A4B3
|
[
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data/MD/3532/MD_1303093126753227345973532.json
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PO_1000841783178360528763735
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DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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H6I6
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HI
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AB
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data/MD/4499/MD_1022597083109390270354499.json
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PO_1000863772505729845013079
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DS_6pieq95jrqpn_0
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VASP
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PBE
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Cd2Cl8Pb2
|
CdCl4Pb
|
A4BC
|
[
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[
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| 3
| 3
|
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[
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[
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data/MD/1662/MD_9779693126042533738251662.json
| null | null | null |
{"input": {"ENAUG": 456.106, "ENMAX": 350.0, "PREC": "high", "kpoints": [9, 3, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "977969312604253373825166293677809108219909099932262716108791818663157305829871932189092745744097395728306577521032692901498716350919282623530896333020364", "id": "MD_9779693126042533738251662"}
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PO_1000834733591919845460127
|
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| 2025-04-29T18:09:00
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -9.939193
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CO_3382583798875654776206101
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CuLiTe
|
CuLiTe
|
ABC
|
[
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[
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[
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data/MD/1039/MD_1024156385733676088301039.json
| null | null | null |
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|
PO_1000892484263489610021678
|
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| 2025-04-29T18:21:36
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -153.541174
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CO_6777461156604530275732212
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DS_6pieq95jrqpn_0
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O9Tm6
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O3Tm2
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A3B2
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DS_6pieq95jrqpn_0
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O3Rb6
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ORb2
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A2B
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data/MD/9304/MD_1854393828974087302969304.json
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PO_1000808008810850256982780
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DS_6pieq95jrqpn_0
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VASP
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PBE
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Cd4F8
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CdF2
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A2B
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| 3
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data/MD/8545/MD_7175379590286589580868545.json
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PO_1000818884792790891323076
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| 2025-04-29T19:14:34
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DS_6pieq95jrqpn_0
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VASP
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PBE
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O8Ru2
|
O4Ru
|
A4B
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[
44,
44,
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| 2
| 3
|
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1
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[
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[
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data/MD/0712/MD_8786696118021446087500712.json
| null | null | null |
{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [7, 6, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8786696118021446087500712389168404234146977973919466004862590788217708759279327275501862214369210525081810252168421633288505216007125676037502410464776209", "id": "MD_8786696118021446087500712"}
|
PO_1000804866750388743075158
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| 2025-04-29T19:14:16
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
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DS_6pieq95jrqpn_0
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F4Rh4S4
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FRhS
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ABC
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data/MD/0617/MD_2112234048923511797670617.json
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PO_1000809378425698670455746
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DS_6pieq95jrqpn_0
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H6I5
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H6I5
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A6B5
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data/MD/4159/MD_9616207852710876554324159.json
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PO_1000800546211631769295695
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DS_6pieq95jrqpn_0
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VASP
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PBE
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Cr10P10
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CrP
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AB
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data/MD/4167/MD_1282497663492911310284167.json
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PO_1000825366498622692506464
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| 2025-04-29T18:33:38
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DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
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CO_3127818366985768464929658
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BrHg2P
|
BrHg2P
|
A2BC
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[
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[
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data/MD/4978/MD_6751205411909370867824978.json
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DS_6pieq95jrqpn_0
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VASP
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K2Nb2Se6
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KNbSe3
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A3BC
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data/MD/5760/MD_2779824343655891896245760.json
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PO_1000828186109859072763557
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DS_6pieq95jrqpn_0
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VASP
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PBE
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N2Pd2Tl2
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NPdTl
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ABC
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data/MD/9501/MD_1824762918050934001099501.json
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PO_1000835866782014734749115
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DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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true
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N6Pd2Tl4
|
N3PdTl2
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A3B2C
|
[
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46,
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data/MD/4240/MD_9065031163265456834424240.json
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PO_1000810377791444048191815
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| 2025-04-29T17:43:35
|
DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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CO_5057287200613652576079782
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true,
true
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O8S2Sn
|
O8S2Sn
|
A8B2C
|
[
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[
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[
50,
16,
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8,
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8,
8,
8,
8,
8
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| 3
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1
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[
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[
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data/MD/2510/MD_1105734785777173888342510.json
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{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [8, 8, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11057347857771738883425103680287746488257728384139252433943140386356383474164913077870724889512113438357448017412433253732024501569083097675436280687480458", "id": "MD_1105734785777173888342510"}
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PO_1000842230877742493128843
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| 2025-04-29T18:33:47
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
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CO_1327422910776920609821102
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true
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Al2Cl2Te2
|
AlClTe
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ABC
|
[
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[
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[
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data/MD/7046/MD_4688082515500315099547046.json
| null | null | null |
{"input": {"ENAUG": 368.792, "ENMAX": 350.0, "PREC": "high", "kpoints": [6, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4688082515500315099547046164551409332651254140915751819872300020630573165633688014282888924672991347682578925913217430615456933581875287163955027455475750", "id": "MD_4688082515500315099547046"}
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PO_1000846583202308395348873
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| 2025-04-29T17:53:29
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -44.103082
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[
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CO_4129144488601779492493052
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Ca2Cu4P4
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CaCu2P2
|
A2B2C
|
[
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[
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[
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29,
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data/MD/0501/MD_9614328600114740104720501.json
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PO_1000860990037765406268913
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DS_6pieq95jrqpn_0
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VASP
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PBE
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CO_1884039460820809567720338
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true
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As3LiSi2
|
As3LiSi2
|
A3B2C
|
[
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[
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[
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data/MD/3127/MD_3308030999067764604463127.json
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PO_1000876312918943941527706
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| 2025-04-29T17:55:26
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DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
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CO_1019706896334944634856460
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true
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Cl8Mn4
|
Cl2Mn
|
A2B
|
[
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[
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[
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25,
25,
25,
17,
17,
17,
17,
17,
17,
17,
17
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| 2
| 3
|
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1
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[
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data/MD/3101/MD_6925762504423497684493101.json
| null | null | null |
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|
PO_1000861436126545973041884
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| 2025-04-29T17:43:39
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -39.025845
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0
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[
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| 0.208588
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CO_5722035978773517871490615
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[
true,
true,
true
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Ga2Sm2Te6
|
GaSmTe3
|
A3BC
|
[
"Ga",
"Sm",
"Te"
] |
[
0.2,
0.2,
0.6
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[
62,
62,
31,
31,
52,
52,
52,
52,
52,
52
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
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[
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] |
data/MD/1776/MD_1188423944460067430621776.json
| null | null | null |
{"input": {"ENAUG": 490.69, "ENMAX": 353.37125, "PREC": "high", "kpoints": [3, 4, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11884239444600674306217767139548754230089188103012879955381353876871193887909069211402596372785038450104137139594669205117105647077220431819151552923549534", "id": "MD_1188423944460067430621776"}
|
PO_1000819868685804962112368
|
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| 2025-04-29T17:53:34
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -6.776328
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[
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0
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[
0,
0,
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] | false
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CO_5956551641890610235397818
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[
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] |
[
true,
true,
true
] |
Hg11Na3
|
Hg11Na3
|
A11B3
|
[
"Hg",
"Na"
] |
[
0.7857142857142857,
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[
11,
11,
11,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 14
| 2
| 3
|
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1
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[
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] |
[
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data/MD/0421/MD_8457691138284540847040421.json
| null | null | null |
{"input": {"ENAUG": 368.056, "ENMAX": 324.45125, "PREC": "high", "kpoints": [4, 4, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8457691138284540847040421883738044539961125958409049310713579425807687487069624490736691424578570147187332353169695121178190013295788151773008007569764989", "id": "MD_8457691138284540847040421"}
|
PO_1000816919211096908106242
|
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| 2025-04-29T18:21:33
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
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CO_3204037130047745869456809
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In3N2Tl
|
In3N2Tl
|
A3B2C
|
[
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| 3
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data/MD/4932/MD_1177685818006459806874932.json
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PO_1000818809396189879220158
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| 2025-04-29T17:53:42
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -5.793693
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CO_1547393015248893269664316
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true
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Hg2I4
|
HgI2
|
A2B
|
[
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[
0.3333333333333333,
0.6666666666666666
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[
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| 2
| 3
|
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data/MD/7628/MD_1917669709413293132237628.json
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PO_1000829303598251985693541
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| 2025-04-29T17:53:18
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -27.118466
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CO_8350868277332876269964833
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true
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Ag3FeSe3
|
Ag3FeSe3
|
A3B3C
|
[
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[
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[
26,
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34,
34,
34
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| 3
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1
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[
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data/MD/1895/MD_1272191421806873503201895.json
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|
PO_1000881237754262785491144
|
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| 2025-04-29T17:53:14
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -44.754736
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[
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0
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[
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0,
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| null | null | null | null | null | 0.011562
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CO_1014174897688270615440716
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[
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true,
true
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F6I2Ru2
|
F3IRu
|
A3BC
|
[
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"I",
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[
0.6,
0.2,
0.2
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[
44,
44,
53,
53,
9,
9,
9,
9,
9,
9
] | 10
| 3
| 3
|
[
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1
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[
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[
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data/MD/8677/MD_5118018309234568196318677.json
| null | null | null |
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|
PO_1000817231385796370169568
|
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| 2025-04-29T19:06:57
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -44.480028
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[
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[
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[
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CO_1329687881726927705751945
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[
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[
true,
true,
true
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As4Be2Mo2
|
As2BeMo
|
A2BC
|
[
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"Be",
"Mo"
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[
0.5,
0.25,
0.25
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[
4,
4,
42,
42,
33,
33,
33,
33
] | 8
| 3
| 3
|
[
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1
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[
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] |
[
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data/MD/9284/MD_6319905534073917657689284.json
| null | null | null |
{"input": {"ENAUG": 531.926, "ENMAX": 385.9375, "PREC": "high", "kpoints": [7, 9, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6319905534073917657689284712710694042664894709803178280931702758584497734171364970859929779241044807309138493093528460558112540069875908180819928760931453", "id": "MD_6319905534073917657689284"}
|
PO_1000851733800344296185048
|
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| 2025-04-29T18:58:41
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -22.77918
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[
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[
0,
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CO_6477764286214842730868395
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[
true,
true,
true
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Ag2Pb2Te3
|
Ag2Pb2Te3
|
A3B2C2
|
[
"Ag",
"Pb",
"Te"
] |
[
0.2857142857142857,
0.2857142857142857,
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[
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82,
82
] | 7
| 3
| 3
|
[
1,
1,
1
] |
[
"alexandria_2d__file_alex_go_aac_004__id_agm2000069269__trajectory_2__frame_4"
] |
[
"alexandria_id:agm2000069269"
] |
data/MD/7622/MD_1317593924785346991207622.json
| null | null | null |
{"input": {"ENAUG": 412.496, "ENMAX": 312.3075, "PREC": "high", "kpoints": [3, 9, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "13175939247853469912076227831400669651017833395921785179153174262359507217723647093415416493176161234801483663846898212311592241190660549667901110289686370", "id": "MD_1317593924785346991207622"}
|
PO_1000829080602970448495084
|
10008290806029704484950844381377485980552199506814104772708338298724387172233155590268051234530149894520086379321998430643614158909708244977034704592677618
| 2025-04-29T19:07:12
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -21.610617
|
[
[
-0.00062916,
0.00190541,
-0.00675058
],
[
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[
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[
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[
0.01200116,
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0.00455388
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[
0.00034054,
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]
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[
[
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0.08270872,
-0.0157876
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[
0.09920259,
-0.01578761,
-0.94781336
]
] | false
| null | null | null | null | null | 0.015139
| 0.010237
| null |
CO_1308524706061171291398566
|
13085247060611712913985669489571544596378886235165093872083067157308396915704379889016475586080891924640441172885112832953198784362586226753530348351859695
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3119004117214055623847213632683657514754382756796186944688927333789599390362519653217503856322095836601047664294277035309495676724853571090988676611338355
|
[
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0
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[
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0
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[
0,
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[
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[
2.476620946842654,
2.4362514826551256,
10.339784231367801
]
] |
[
true,
true,
true
] |
Ag4As2Ba
|
Ag4As2Ba
|
A4B2C
|
[
"Ag",
"As",
"Ba"
] |
[
0.5714285714285714,
0.2857142857142857,
0.14285714285714285
] |
[
56,
47,
47,
47,
47,
33,
33
] | 7
| 3
| 3
|
[
1,
1,
1
] |
[
"alexandria_2d__file_alex_go_aac_004__id_agm2000071761__trajectory_1__frame_110"
] |
[
"alexandria_id:agm2000071761"
] |
data/MD/9905/MD_1059250047186707588219905.json
| null | null | null |
{"input": {"ENAUG": 462.758, "ENMAX": 312.3075, "PREC": "high", "kpoints": [7, 7, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10592500471867075882199057077467480341675179695314455607998280714128982689059134308041544694353649745529743289615949506376478399894086243072224054169791715", "id": "MD_1059250047186707588219905"}
|
PO_1000821302622188057084687
|
10008213026221880570846875866899591393798602367339149669914705188421577627343348577775234397765202122235403874027275161058909643855370942005166985054777561
| 2025-04-29T18:57:13
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -51.506026
|
[
[
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0.00723191,
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[
0.00320147,
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[
0.00570564,
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[
0.00257218,
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0.00743687
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[
-0.00136967,
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[
[
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[
0.01781447,
-0.00193157,
0.03677017
],
[
0.00177496,
0.03677017,
-0.8431507
]
] | false
| null | null | null | null | null | 0.012006
| 0.007306
| null |
CO_7450857443716007976082420
|
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6264420993800677281267663202366112578980941932916896314527887436544117933630995000380664711148779724851780139462643813935183156128787869907395120279084282
|
[
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0
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0
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[
0,
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17.30868226
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[
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[
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2.68336050796608,
7.574226911668752
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[
true,
true,
true
] |
F4O2Sn4
|
F2OSn2
|
A2B2C
|
[
"F",
"O",
"Sn"
] |
[
0.4,
0.2,
0.4
] |
[
50,
50,
50,
50,
8,
8,
9,
9,
9,
9
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"alexandria_2d__file_alex_go_aac_002__id_agm2000079799__trajectory_0__frame_172"
] |
[
"alexandria_id:agm2000079799"
] |
data/MD/4950/MD_1324781396088287535544950.json
| null | null | null |
{"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [5, 7, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "13247813960882875355449504117321855716459430608428987955916880626656331713048739704651518911454986662372630899385944113989239765629277286493162760571849781", "id": "MD_1324781396088287535544950"}
|
PO_1000872768353882541590402
|
10008727683538825415904024929099550334231017637359549013889070691459330103867448016518915274369336577612850832407030530621572385477420516054631298852517515
| 2025-04-29T18:54:37
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -36.326635
|
[
[
-0.00815107,
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0
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[
0.00815105,
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0
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[
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0.00290586
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[
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[
0.01980241,
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0.00290586
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[
-0.03525132,
0.01447186,
0
],
[
0.03525132,
0.01447186,
0
]
] |
[
[
-0.36125915,
-1e-7,
0
],
[
-1e-7,
-0.63093952,
0
],
[
0,
0,
-0.49143846
]
] | false
| null | null | null | null | null | 0.038106
| 0.028834
| null |
CO_4748020439115454824054874
|
474802043911545482405487437663912834772315849028016205282826276512376585140803086814910520221807651980232432139293269951696263403084901874248784511898351
|
5212081395662013691304350295560057238648955505182609048779018073467981061604709456816128486231199334793941038505071831749459441080179943729867107817566048
|
[
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7.33326284,
-1.1e-7,
0
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[
0.00000121,
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0
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[
0,
0,
17.70505349
]
] |
[
[
1.8747976809937985,
4.386743754648826,
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5.458466120162812,
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2.2716444676193017,
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[
0.0940969008623595,
2.217204420002653,
7.659996493361795
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[
0.0940969741949879,
2.2172044200026515,
10.045056819587673
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[
-0.09409565173741849,
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[
3.0097224225946473,
6.764823738371611,
8.852526745
]
] |
[
true,
true,
true
] |
Mg2Pd2Se6
|
MgPdSe3
|
A3BC
|
[
"Mg",
"Pd",
"Se"
] |
[
0.2,
0.2,
0.6
] |
[
12,
12,
46,
46,
34,
34,
34,
34,
34,
34
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"alexandria_2d__file_alex_go_aac_004__id_agm2000098392__trajectory_0__frame_60"
] |
[
"alexandria_id:agm2000098392"
] |
data/MD/3913/MD_1754797577177438261813913.json
| null | null | null |
{"input": {"ENAUG": 458.128, "ENMAX": 331.9675, "PREC": "high", "kpoints": [6, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1754797577177438261813913719931789640814062180608549296844100058953003147769691919722509157687151296746215417508459912222419931560879627407674503474011958", "id": "MD_1754797577177438261813913"}
|
PO_1000852273517471646315362
|
10008522735174716463153627327325419004636728118371114647109783970357713147006604106743269625271409064634926603347453591939383973925829221640766135538857246
| 2025-04-29T19:08:33
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -8.914596
|
[
[
-0.3645338,
0,
0
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[
-0.3645338,
0,
0
],
[
1.13746828,
0,
0
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0
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[
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2.33960028
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[
-0.79899305,
0,
0
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[
-0.79899305,
0,
0
]
] |
[
[
-38.63861494,
0,
0
],
[
0,
23.23028665,
15.67525614
],
[
0,
15.67525643,
9.06443463
]
] | false
| null | null | null | null | null | 3.403806
| 1.821722
| null |
CO_5169021318265035160144459
|
5169021318265035160144459718759827553184099081453150238738040183636079154330781434769718673334559740550529376987912074827844249524537384566741840845087870
|
1147366865425222850369091705655139693040151169915537322053782061102776124408230436634253275957116318541223253868865877798769064006033238341108872479041713
|
[
[
15.94311633,
0,
0
],
[
0,
5.75033576,
0
],
[
0,
0,
16.99590131
]
] |
[
[
3.3314735883168,
0.33959999411933917,
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11.303031912747963,
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11.423282867666988,
0.33959924657569035,
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[
3.4517247026669886,
3.2147671265756905,
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[
0.2351364134683518,
4.926281536275538,
10.018257821441333
],
[
0.2351340220009023,
1.5032424237748319,
6.977542532904885
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[
8.206694578468351,
2.0511137712822536,
10.018257821441333
],
[
8.206692187000902,
4.378410246271474,
6.977542872822911
],
[
8.601641441974195,
0.3395997066025512,
8.497986176433738
],
[
0.6300832769741943,
3.214767586602551,
8.497986176433738
]
] |
[
true,
true,
true
] |
Br6Cs2Hg2
|
Br3CsHg
|
A3BC
|
[
"Br",
"Cs",
"Hg"
] |
[
0.6,
0.2,
0.2
] |
[
55,
55,
80,
80,
35,
35,
35,
35,
35,
35
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"alexandria_2d__file_alex_go_aac_001__id_agm2000063737__trajectory_0__frame_9"
] |
[
"alexandria_id:agm2000063737"
] |
data/MD/5571/MD_1106474693512079085185571.json
| null | null | null |
{"input": {"ENAUG": 503.852, "ENMAX": 291.5175, "PREC": "high", "kpoints": [3, 8, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11064746935120790851855717867862077162907939408382751221963522185948914726111678982984613899140508920106768342000091117349584482612771478335751129409630829", "id": "MD_1106474693512079085185571"}
|
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