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DS_abagltajle7q_0
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VASP
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PBE+U
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000099151451203369759996
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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H2F8RbZr
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F8H2RbZr
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A8B2CD
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000050226640334837769996
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| 2025-04-16T19:57:46
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DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
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CO_3860683619514466175054327
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true
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Co2Mn4V4
|
CoMn2V2
|
A2B2C
|
[
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[
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27
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| 3
|
[
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1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000050176790550770048606
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| 2025-04-16T17:44:41
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
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CO_1131917265040837155199723
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[
true,
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true
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HfMg2P
|
HfMg2P
|
A2BC
|
[
"Hf",
"Mg",
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[
0.25,
0.5,
0.25
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[
72,
12,
12,
15
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| 3
| 3
|
[
1,
1,
1
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[
"OMat24__agm002696058_ABC2_3_spg225_0_rattled-relax_cbj82u_35__file_ix_54453"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000225799971655749414262
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| 2025-04-16T15:45:03
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
| -32.21974
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CO_1372097789109194795266578
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[
true,
true,
true
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AgMo2Zr
|
AgMo2Zr
|
A2BC
|
[
"Ag",
"Mo",
"Zr"
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[
0.25,
0.5,
0.25
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[
40,
47,
42,
42
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| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000298560330579500012195
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| 2025-04-16T21:52:07
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
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O16P4Tb4
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O4PTb
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A4BC
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000267546432358288928595
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| 2025-04-16T16:31:56
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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CO_3436516969754211082268478
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true
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FHf2LiY
|
FHf2LiY
|
A2BCD
|
[
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[
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0.2
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| 3
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[
1,
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1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000265704887312114118015
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| 2025-04-17T18:37:27
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -30.195394
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CO_2912288693855956595231734
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true
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Cl2SnW2
|
Cl2SnW2
|
A2B2C
|
[
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| 3
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1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000277431776684806428279
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| 2025-04-16T20:04:51
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -152.800815
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[
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CO_8988406165130662524756631
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[
true,
true,
true
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Al2Ir2O12Pm4
|
AlIrO6Pm2
|
A6B2CD
|
[
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[
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] | 20
| 4
| 3
|
[
1,
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1
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[
"OMat24__agm004935173_ABC2D6_691_spg59_0_rattled-relax_zvb3ui_11__file_ix_39756"
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000281055083959044266654
|
10002810550839590442666542361318976316363428318258557026863052207923242675312565974954588640624693921098201686305171562473098252988701803198653709582417033
| 2025-04-16T18:43:26
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
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Al2Au12Cu2Pu2
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AlAu6CuPu
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A6BCD
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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VASP
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PBE+U
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Hf2NSc
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Hf2NSc
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A2BC
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000144948403348853537874
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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Cl2Na2Sr2
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ClNaSr
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ABC
|
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000152869821597921924147
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| 2025-04-16T20:35:09
|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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true
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MgSTl3
|
MgSTl3
|
A3BC
|
[
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[
0.2,
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0.6
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[
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81,
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1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000144223976994585291485
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| 2025-04-16T21:28:46
|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
| -61.589772
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true
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AuNd5Rh4
|
AuNd5Rh4
|
A5B4C
|
[
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[
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[
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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ErIr4Pa3
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ErIr4Pa3
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A4B3C
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000193054126343139469627
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DS_abagltajle7q_0
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VASP
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PBE+U
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Er8S3SiTe4
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Er8S3SiTe4
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A8B4C3D
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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VASP
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PBE+U
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ClIrMg2
|
ClIrMg2
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A2BC
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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Pd2ReZnZr
|
Pd2ReZnZr
|
A2BCD
|
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[
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1
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000179164480845435759281
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| 2025-04-16T16:33:20
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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C2I6Nd6
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CI3Nd3
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A3B3C
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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VASP
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PBE+U
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BaKSc2Zn
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BaKSc2Zn
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A2BCD
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000132143790419355414621
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| 2025-04-16T20:04:36
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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AgAu2Pb
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AgAu2Pb
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A2BC
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[
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0.25
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[
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82,
79,
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000301007649322914107357
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| 2025-04-16T21:44:51
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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true
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AuBi2CaCd
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AuBi2CaCd
|
A2BCD
|
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48,
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79
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1
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000375963849087480139954
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| 2025-04-16T21:21:56
|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
| -31.472994
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CO_8812960498646159901541521
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true,
true
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H2Se4Sr2
|
HSe2Sr
|
A2BC
|
[
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[
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0.5,
0.25
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[
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38,
1,
1,
34,
34,
34,
34
] | 8
| 3
| 3
|
[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000371528691530225535874
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| 2025-04-16T20:58:52
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -15.614597
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[
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CO_2264737196317250013615839
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[
true,
true,
true
] |
ClTiTl3
|
ClTiTl3
|
A3BC
|
[
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"Ti",
"Tl"
] |
[
0.2,
0.2,
0.6
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[
22,
81,
81,
81,
17
] | 5
| 3
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000398504556502433576912
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| 2025-04-16T17:43:54
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -51.318284
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[
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CO_1860067456595941345358651
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C5Ru
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C5Ru
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A5B
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1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000397484766901872539378
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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[
true,
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true
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Ga4Li2Pm6
|
Ga2LiPm3
|
A3B2C
|
[
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[
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61,
31,
31,
31,
31
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| 3
|
[
1,
1,
1
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[
"OMat24__agm005675985_AB2C3_391_spg164_0_rattled-relax_n863hc_20__file_ix_73269"
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000443173418720905260398
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| 2025-04-16T16:10:10
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DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
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CO_8727808485234731822417410
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[
true,
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true
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BaClIn2
|
BaClIn2
|
A2BC
|
[
"Ba",
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[
0.25,
0.25,
0.5
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[
56,
49,
49,
17
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| 3
|
[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000420239954754875337223
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| 2025-04-16T17:18:29
|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
| -37.359336
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CO_1220416164227281183661999
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[
true,
true,
true
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Ir3Tc
|
Ir3Tc
|
A3B
|
[
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[
0.75,
0.25
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[
43,
77,
77,
77
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| 2
| 3
|
[
1,
1,
1
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[
"OMat24__agm003164737_AB3_7_spg221_0_rattled-relax_h9x3zb_18__file_ix_18721"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000487075918422923354790
|
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| 2025-04-16T16:55:27
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -35.220538
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[
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CO_7108383103926457051213060
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true
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I4Ir4
|
IIr
|
AB
|
[
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[
0.5,
0.5
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[
77,
77,
77,
77,
53,
53,
53,
53
] | 8
| 2
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000419095368979773612775
|
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| 2025-04-16T21:31:28
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
| -33.467544
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[
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CO_1120214960790354539249873
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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DS_abagltajle7q_0
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data/MD/2103/MD_8335841394835150762012103.json
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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Pu4Sc4Tm8
|
PuScTm2
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A2BC
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data/MD/2103/MD_8335841394835150762012103.json
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PO_1000476796897463682534336
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| 2025-04-16T16:05:52
|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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A2B2C
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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DyRuTlY
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ABCD
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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CdLi2Re
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CdLi2Re
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A2BC
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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VASP
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PBE+U
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CrKMo2
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CrKMo2
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A2BC
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000521704398903810830641
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| 2025-04-16T21:56:50
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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Hf3Li4PdS8
|
Hf3Li4PdS8
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A8B4C3D
|
[
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000594586031760667280438
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| 2025-04-16T21:38:17
|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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Cl2LiSe
|
Cl2LiSe
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A2BC
|
[
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[
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0.25,
0.25
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[
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34,
17,
17
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| 3
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000533857151609347332095
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| 2025-04-16T16:49:41
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
| -24.083096
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CO_3438654121811147935259932
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true,
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true
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P2PbPdS
|
P2PbPdS
|
A2BCD
|
[
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[
0.4,
0.2,
0.2,
0.2
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15,
15,
46,
82,
16
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| 4
| 3
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[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000564161777946510699671
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| 2025-04-16T21:21:56
|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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CO_1138133946378048289134082
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true
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CaLaMo2Si
|
CaLaMo2Si
|
A2BCD
|
[
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[
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0.2,
0.4,
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[
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57,
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42,
42
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| 4
| 3
|
[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000598347496298838751552
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| 2025-04-16T18:54:58
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -29.07415
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CO_1237609531535519168493810
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true,
true,
true
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Cu2Ru2Tl4
|
CuRuTl2
|
A2BC
|
[
"Cu",
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[
0.25,
0.25,
0.5
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[
81,
81,
81,
81,
29,
29,
44,
44
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| 3
| 3
|
[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000691450476658450650860
|
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| 2025-04-16T17:32:52
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
| -107.106162
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[
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CO_2242402134645948190276066
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[
true,
true,
true
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As6Sc6Tb6
|
AsScTb
|
ABC
|
[
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[
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21,
21,
21,
33,
33,
33,
33,
33,
33
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"OMat24__agm001047460_ABC_8818_spg148_0_rattled-relax_glnkcx_20__file_ix_4926"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000684032265703953046586
|
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| 2025-04-16T16:06:34
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
| -26.409191
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[
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| null | null | null | null | null | 1.981632
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As2BaPW
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As2BaPW
|
A2BCD
|
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000678880511580917544123
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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AsBBr2In
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AsBBr2In
|
A2BCD
|
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[
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49,
5,
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35,
35
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| 3
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1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000605478909751838705932
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| 2025-04-16T20:32:45
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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true
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Al2LiTl
|
Al2LiTl
|
A2BC
|
[
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[
0.5,
0.25,
0.25
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[
3,
13,
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81
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1
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000627228438405413555301
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| 2025-04-16T21:56:50
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
| -20.975738
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SbY2Zn
|
SbY2Zn
|
A2BC
|
[
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[
0.25,
0.5,
0.25
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[
39,
39,
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51
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1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000706835083295060403405
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| 2025-04-16T17:32:22
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -31.224395
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CO_4304335970903062224591872
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true,
true,
true
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Ag5LiSe4
|
Ag5LiSe4
|
A5B4C
|
[
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[
0.5,
0.1,
0.4
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[
3,
47,
47,
47,
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47,
34,
34,
34,
34
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| 3
| 3
|
[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000770069486638366937304
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| 2025-04-16T21:13:01
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -14.929325
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CO_2051381343513232162133089
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BaMgZn10
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BaMgZn10
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A10BC
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| 3
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1
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000739639184042874637293
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| 2025-04-16T21:27:46
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DS_abagltajle7q_0
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VASP
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PBE+U
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true
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Cu4Pt4Re4
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CuPtRe
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ABC
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75,
75,
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75,
78,
78,
78,
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| 3
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[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000715235365875241689154
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| 2025-04-16T18:55:10
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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true
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HoLaO2
|
HoLaO2
|
A2BC
|
[
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[
0.25,
0.25,
0.5
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[
57,
67,
8,
8
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| 3
|
[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000738297796689948873231
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| 2025-04-16T21:56:50
|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
| -23.625854
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true,
true,
true
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GaLiN2Te
|
GaLiN2Te
|
A2BCD
|
[
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[
0.2,
0.2,
0.4,
0.2
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[
3,
31,
52,
7,
7
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| 4
| 3
|
[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000726348497794512104003
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| 2025-04-17T17:45:49
|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
| -13.056063
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[
true,
true,
true
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H2BaBrMg
|
BaBrH2Mg
|
A2BCD
|
[
"Ba",
"Br",
"H",
"Mg"
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[
0.2,
0.2,
0.4,
0.2
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[
56,
12,
1,
1,
35
] | 5
| 4
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000891991955020821374360
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| 2025-04-16T17:29:43
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -25.005795
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[
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CO_8908579542945339499070414
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[
true,
true,
true
] |
AsCl2HfS
|
AsCl2HfS
|
A2BCD
|
[
"As",
"Cl",
"Hf",
"S"
] |
[
0.2,
0.4,
0.2,
0.2
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[
72,
33,
16,
17,
17
] | 5
| 4
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000896329971661905211924
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| 2025-04-16T18:03:25
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -8.832134
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[
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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Sc2Tl2Zn4
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ScTlZn2
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A2BC
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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VASP
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PBE+U
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B4Pa2Rh4
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B2PaRh2
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A2B2C
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000908384383550405056637
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DS_abagltajle7q_0
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VASP
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PBE+U
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CrLaTc2Ti
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CrLaTc2Ti
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000918785771931388501691
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| 2025-04-17T17:35:57
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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true,
true,
true
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AlMoPt2Te
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AlMoPt2Te
|
A2BCD
|
[
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[
0.2,
0.2,
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13,
52,
42,
78,
78
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| 4
| 3
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1
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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VASP
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PBE+U
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Br2FeSeSr
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Br2FeSeSr
|
A2BCD
|
[
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[
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000999421851781255756052
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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true
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Pa2Pb2S8
|
PaPbS4
|
A4BC
|
[
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[
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16,
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| 3
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1
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[
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000991276406737963232240
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| 2025-04-16T15:45:48
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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true,
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true
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AcCaRh2
|
AcCaRh2
|
A2BC
|
[
"Ac",
"Ca",
"Rh"
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[
0.25,
0.25,
0.5
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[
20,
89,
45,
45
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| 3
| 3
|
[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000922345989730181207472
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| 2025-04-16T17:08:25
|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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CO_1310288621169498367687770
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true
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C3CoHf
|
C3CoHf
|
A3BC
|
[
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[
0.6,
0.2,
0.2
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[
72,
27,
6,
6,
6
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| 3
| 3
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[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000922632464035299570889
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| 2025-04-16T17:32:29
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -20.74825
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CO_1026328952475030453268231
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true
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Au4Cd6Rb
|
Au4Cd6Rb
|
A6B4C
|
[
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[
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48,
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48,
48,
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48,
79,
79,
79,
79
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| 3
| 3
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1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000978121568063326702051
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DS_abagltajle7q_0
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VASP
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PBE+U
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Cd2MoSb
|
Cd2MoSb
|
A2BC
|
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[
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| 3
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000942320941330568943014
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| 2025-04-16T16:55:24
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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true
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BeTa2Tc
|
BeTa2Tc
|
A2BC
|
[
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[
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0.5,
0.25
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[
73,
73,
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43
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| 3
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1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000903825884475008038124
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| 2025-04-16T20:13:01
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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CO_2414382488854677174643537
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[
true,
true,
true
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Cu2LiW
|
Cu2LiW
|
A2BC
|
[
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[
0.5,
0.25,
0.25
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[
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29,
29,
74
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| 3
|
[
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1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000996724699656645253297
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| 2025-04-16T21:13:01
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
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CO_5078483799405846416056034
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[
true,
true,
true
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Ge4Li4Na4
|
GeLiNa
|
ABC
|
[
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[
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[
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11,
11,
11,
3,
3,
3,
3,
32,
32,
32,
32
] | 12
| 3
| 3
|
[
1,
1,
1
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[
"OMat24__agm002094486_ABC_2223_spg2_0_rattled-relax_7zv39t_17__file_ix_12864"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000962616633323626580437
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| 2025-04-16T18:40:27
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
| -9.600604
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[
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CO_1086815529440617261642907
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[
true,
true,
true
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Al2NOZn
|
Al2NOZn
|
A2BCD
|
[
"Al",
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"O",
"Zn"
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[
0.4,
0.2,
0.2,
0.2
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[
13,
13,
30,
7,
8
] | 5
| 4
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000999516649186812255113
|
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| 2025-04-16T18:54:05
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
| -42.369786
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| null | null | null | null | null | 1.340895
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BHo4I5
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BHo4I5
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A5B4C
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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VASP
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PBE+U
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AlSeTb2
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AlSeTb2
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A2BC
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1001031394673546402520926
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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La2Na4Ru2
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LaNa2Ru
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A2BC
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1001015645318357913583619
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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AuNNaTe2
|
AuNNaTe2
|
A2BCD
|
[
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[
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79,
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| 3
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1
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1001093660900924983991407
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| 2025-04-16T17:44:01
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
| -15.282559
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AcCdPbPd
|
AcCdPbPd
|
ABCD
|
[
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[
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[
89,
48,
46,
82
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| 4
| 3
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1
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1001000765982153007316692
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| 2025-04-16T16:24:36
|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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VASP
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PBE+U
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Ho2Pm6Pr3
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Ho2Pm6Pr3
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A6B3C2
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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CuMn2YZr
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CuMn2YZr
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A2BCD
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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VASP
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PBE+U
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Bi4Mg2Na4
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Bi2MgNa2
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A2B2C
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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true
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MgNiSe3
|
MgNiSe3
|
A3BC
|
[
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[
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0.2,
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[
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28,
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34
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[
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1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1001190324394374059529371
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| 2025-04-17T18:06:06
|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
| -23.167688
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KRbRh2Tc
|
KRbRh2Tc
|
A2BCD
|
[
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[
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19,
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45
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data/MD/2103/MD_8335841394835150762012103.json
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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VASP
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AgAu6Cd5
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AgAu6Cd5
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A6B5C
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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VASP
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PBE+U
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CoGdOsPu
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ABCD
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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Al2HoTm4
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Al2HoTm4
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A4B2C
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1001110334732186375615125
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| 2025-04-16T21:28:46
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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AsClHgZn2
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A2BCD
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1001174463095301147307665
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|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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true
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Pa2RhRu
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Pa2RhRu
|
A2BC
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[
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[
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1001272657449862386979224
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DS_abagltajle7q_0
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VASP
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PBE+U
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true
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Au2BePd
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Au2BePd
|
A2BC
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[
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[
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46,
79,
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1001268234614937555414826
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| 2025-04-17T17:35:57
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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true,
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true
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CoF9Na2Rb3
|
CoF9Na2Rb3
|
A9B3C2D
|
[
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[
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27,
9,
9,
9,
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9,
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9,
9,
9
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| 4
| 3
|
[
1,
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1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1001270204481301628400430
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| 2025-04-16T21:43:25
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -53.253038
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CO_2216650106667602983810108
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[
true,
true,
true
] |
Be4Se4Si4
|
BeSeSi
|
ABC
|
[
"Be",
"Se",
"Si"
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[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
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4,
4,
4,
14,
14,
14,
14,
34,
34,
34,
34
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"OMat24__agm002040164_ABC_2965_spg9_0_rattled-relax_woo50v_16__file_ix_7964"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1001227304666773835986294
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| 2025-04-16T17:10:24
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -29.930029
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[
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CO_4569497288273684370072947
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] |
[
true,
true,
true
] |
AsCo2Re
|
AsCo2Re
|
A2BC
|
[
"As",
"Co",
"Re"
] |
[
0.25,
0.5,
0.25
] |
[
27,
27,
75,
33
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"OMat24__agm002662235_ABC2_3_spg225_0_rattled-relax_evnoo0_19__file_ix_31969"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1001296759433743477759837
|
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| 2025-04-16T20:03:40
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
| -47.397539
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[
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data/MD/2103/MD_8335841394835150762012103.json
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DS_abagltajle7q_0
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data/MD/2103/MD_8335841394835150762012103.json
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DS_abagltajle7q_0
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VASP
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data/MD/2103/MD_8335841394835150762012103.json
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DS_abagltajle7q_0
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A6B2C
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data/MD/2103/MD_8335841394835150762012103.json
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DS_abagltajle7q_0
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HAg3Rh
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Ag3HRh
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A3BC
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data/MD/2103/MD_8335841394835150762012103.json
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DS_abagltajle7q_0
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PBE+U
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BeInSiTc2
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BeInSiTc2
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A2BCD
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data/MD/2103/MD_8335841394835150762012103.json
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