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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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Al2CrH6Tl
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A6B2CD
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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_1000057748291200912481025
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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HAuBRhTe
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AuBHRhTe
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ABCDE
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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_1000049730743846279327626
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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GaSbV6
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GaSbV6
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A6BC
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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_1000050476364265308715909
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Dy2Te2
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DyTe
|
AB
|
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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_1000029101739607218582886
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| 2025-04-16T20:10:51
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
|
PBE+U
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Nd2Tb2Th2Y6
|
NdTbThY3
|
A3BCD
|
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| 4
| 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_1000000705852903684300937
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| 2025-04-16T16:28:13
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
|
PBE+U
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Sc2Sm2Tl6
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ScSmTl3
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A3BC
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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_2oy3ipc8qxa7_0
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Co2Re12Tc4
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CoRe6Tc2
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A6B2C
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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_2oy3ipc8qxa7_0
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VASP
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PBE+U
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AuPaPd
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AuPaPd
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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_1000020472558263222852857
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CsLiNaSr
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CsLiNaSr
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ABCD
|
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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_1000013849935636688203392
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| 2025-04-16T17:08:55
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CO_4754050996872351857173094
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true
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Al2KRu
|
Al2KRu
|
A2BC
|
[
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[
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[
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19,
13,
13
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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_1000099321062219118115933
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| 2025-04-16T15:18:37
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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true
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La6Ni2Tl2
|
La3NiTl
|
A3BC
|
[
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[
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0.2,
0.2
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[
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57,
57,
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57,
57,
81,
81,
28,
28
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| 3
| 3
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[
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1,
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_2oy3ipc8qxa7_0
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Li2MgSc
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Li2MgSc
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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_1000074320834683490418365
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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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CdCuGd
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CdCuGd
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ABC
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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_1000043648789445959624841
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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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Os2PdRh2
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Os2PdRh2
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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_1000039119908896908959105
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CO_1163115521041918625394630
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true
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MgPt2Si2Tb
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MgPt2Si2Tb
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A2B2CD
|
[
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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_1000029903914693864211723
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CO_1627926939886874847416098
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true
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AlErNd14
|
AlErNd14
|
A14BC
|
[
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[
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13
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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_1000012387389994462943254
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| 2025-04-16T21:21:56
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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InMg2Sb
|
InMg2Sb
|
A2BC
|
[
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[
0.25,
0.5,
0.25
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[
51,
12,
12,
49
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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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DS_2oy3ipc8qxa7_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_2oy3ipc8qxa7_0
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VASP
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PBE+U
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Cu2Pt5Tb
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A5B2C
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data/MD/2103/MD_8335841394835150762012103.json
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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H2GdPt
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GdH2Pt
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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_1000095977100254839375764
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| 2025-04-16T16:57:01
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Ca2N4O12
|
CaN2O6
|
A6B2C
|
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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_1000059025169919877201003
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CO_1312524020953457651056004
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Ac2ClS
|
Ac2ClS
|
A2BC
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[
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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_1000072902306277207537069
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
| -118.65922
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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_2oy3ipc8qxa7_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_2oy3ipc8qxa7_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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PO_1000020808525758352417990
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DS_2oy3ipc8qxa7_0
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C2Ge2La2Ru4
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CGeLaRu2
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A2BCD
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32,
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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_1000053246334540743463359
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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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KPb3Pt
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KPb3Pt
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A3BC
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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_1000085866973011351794010
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| 2025-04-16T16:10:12
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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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HClCsORb
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ClCsHORb
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ABCDE
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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_1000071931874085762245601
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CO_1139780663762521441424307
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true
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Cd3Pm4Zn
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Cd3Pm4Zn
|
A4B3C
|
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30,
48,
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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_1000089929395822334471730
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| 2025-04-16T21:52:07
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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GaPSe2Y4
|
GaPSe2Y4
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A4B2CD
|
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34
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1,
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_1000012669799893700644580
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| 2025-04-16T22:03:29
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Pm5Sm3Tm3
|
Pm5Sm3Tm3
|
A5B3C3
|
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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_2oy3ipc8qxa7_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_2oy3ipc8qxa7_0
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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_2oy3ipc8qxa7_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_2oy3ipc8qxa7_0
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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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| 2025-04-16T21:57:13
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Ho6Mg2Pr6
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Ho3MgPr3
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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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PO_1000271630125807437524108
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| 2025-04-17T17:35:57
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Cu2MgOs
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Cu2MgOs
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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_1000205685240044136956165
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| 2025-04-16T21:14:40
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Dy6TbTm6
|
Dy6TbTm6
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A6B6C
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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_1000266316630694142225023
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| 2025-04-16T21:27:46
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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BiSe4TeTl2
|
BiSe4TeTl2
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A4B2CD
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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_1000211100156102396680361
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| 2025-04-16T17:32:57
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DS_2oy3ipc8qxa7_0
| 1
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VASP
|
PBE+U
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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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{"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_2oy3ipc8qxa7_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_2oy3ipc8qxa7_0
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HoMgPr5
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A5BC
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data/MD/2103/MD_8335841394835150762012103.json
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DS_2oy3ipc8qxa7_0
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data/MD/2103/MD_8335841394835150762012103.json
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PO_1000259053424305166674549
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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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CO_9594518868981258551672943
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RuSi2Tc
|
RuSi2Tc
|
A2BC
|
[
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[
0.25,
0.5,
0.25
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[
44,
14,
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43
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| 3
| 3
|
[
1,
1,
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_1000248768130930251586669
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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true,
true,
true
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Ba3Cu2O6Pu
|
Ba3Cu2O6Pu
|
A6B3C2D
|
[
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"O",
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[
0.25,
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[
56,
56,
56,
94,
29,
29,
8,
8,
8,
8,
8,
8
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| 4
| 3
|
[
1,
1,
1
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[
"sAlex__agm004664071_0_0__id_7354"
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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_1000233415454753420605032
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| 2025-04-16T16:29:11
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
| -90.458962
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CO_1121113890305974159549874
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[
true,
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true
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Br4F12Rb2Re2
|
Br2F6RbRe
|
A6B2CD
|
[
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"F",
"Rb",
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[
0.2,
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35,
9,
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9,
9,
9,
9,
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9,
9,
9,
9,
9
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| 4
| 3
|
[
1,
1,
1
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[
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"alexandria_3d__file_alex_go_aab_005__id_agm004936421__trajectory_0__frame_0"
] | 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_1000247998155169057859990
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| 2025-04-16T16:04:42
|
DS_2oy3ipc8qxa7_0
| 1
|
VASP
|
PBE+U
| -24.03506
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[
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| null | null | null | null | null | 0
| 0
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CO_7106525043367472197118683
|
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[
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[
true,
true,
true
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CuRuW
|
CuRuW
|
ABC
|
[
"Cu",
"Ru",
"W"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
29,
44,
74
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| 3
| 3
|
[
1,
1,
1
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[
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"alexandria_3d__file_alex_go_aag_066__id_agm004038916__trajectory_2__frame_0"
] | 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_1000265919393142551013849
|
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| 2025-04-16T16:22:41
|
DS_2oy3ipc8qxa7_0
| 1
|
VASP
|
PBE+U
| -64.834052
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[
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CO_1314429233993550360101838
|
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[
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] |
[
true,
true,
true
] |
Cs2HoO6Os
|
Cs2HoO6Os
|
A6B2CD
|
[
"Cs",
"Ho",
"O",
"Os"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
55,
55,
67,
76,
8,
8,
8,
8,
8,
8
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004964563_1_41__id_56774",
"alexandria_3d__file_alex_go_aab_035__id_agm004964563__trajectory_0__frame_2"
] | 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_1000274380494775244721168
|
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| 2025-04-16T17:21:07
|
DS_2oy3ipc8qxa7_0
| 1
|
VASP
|
PBE+U
| -92.074803
|
[
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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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{"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_2oy3ipc8qxa7_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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PO_1000272523032424930267971
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DS_2oy3ipc8qxa7_0
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Au4Pu3Zn2
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Au4Pu3Zn2
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A4B3C2
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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_1000244219505027399481654
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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HFMg
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FHMg
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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_1000220146342990655031709
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| 2025-04-16T16:50:24
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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ClI2
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A2B
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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_2oy3ipc8qxa7_0
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VASP
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In2PaPd2
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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_2oy3ipc8qxa7_0
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H2In2Pm2Pt4
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HInPmPt2
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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_2oy3ipc8qxa7_0
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PBE+U
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MgP2Si
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MgP2Si
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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_1000253998003680296366817
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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H24Ag2Ga6
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AgGa3H12
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A12B3C
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[
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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_1000236725970628986364771
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CO_5648997460873190386404726
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Ga2O14Sn4Sr4Y2
|
GaO7Sn2Sr2Y
|
A7B2C2DE
|
[
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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_1000267336576924953591134
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| 2025-04-16T16:04:57
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CO_1214252684823028517636354
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true
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Ga6LiTcTm2
|
Ga6LiTcTm2
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A6B2CD
|
[
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[
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[
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69,
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31,
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31,
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43
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| 4
| 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_1000265851352007458276884
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| 2025-04-16T21:51:00
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CO_2592494151783767501350917
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true
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Cl16Ir2Pb12
|
Cl8IrPb6
|
A8B6C
|
[
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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_2oy3ipc8qxa7_0
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CuSc2Y
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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_2oy3ipc8qxa7_0
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AgHg4In5
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AgHg4In5
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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_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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BiO6OsRb2
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BiO6OsRb2
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A6B2CD
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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_1000294760695837562414008
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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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C2AlO6
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AlC2O6
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A6B2C
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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_1000270776988733890902770
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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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_2oy3ipc8qxa7_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_2oy3ipc8qxa7_0
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VASP
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Na3O18P6Pb2
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A18B6C3D2
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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_2oy3ipc8qxa7_0
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VASP
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Br4Tl2Zn
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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_1000215085387816001711825
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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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_2oy3ipc8qxa7_0
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CaFe4La
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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_2oy3ipc8qxa7_0
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PBE+U
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GaGe4Pu
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GaGe4Pu
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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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DS_2oy3ipc8qxa7_0
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Au4Sc2TbZn
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Au4Sc2TbZn
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A4B2CD
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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_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Cl2F6Tl3W
|
Cl2F6Tl3W
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A6B3C2D
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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_1000286966267778788641900
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| 2025-04-16T18:14:52
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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C4Pu2W2
|
C2PuW
|
A2BC
|
[
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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_1000297866780016686336977
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| 2025-04-17T18:37:27
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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IrMg2O6Pt
|
IrMg2O6Pt
|
A6B2CD
|
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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_1000297382379844632989545
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| 2025-04-16T15:23:14
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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true
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Er5Pr3Tm4
|
Er5Pr3Tm4
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A5B4C3
|
[
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[
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68,
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68,
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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_1000226330824670476466021
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| 2025-04-16T15:41:29
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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true
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H6Li2O12Se4
|
H3LiO6Se2
|
A6B3C2D
|
[
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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_1000264049980953956755404
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| 2025-04-16T21:09:01
|
DS_2oy3ipc8qxa7_0
| 1
|
VASP
|
PBE+U
| -104.495026
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CO_1029969476553362195498531
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true,
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true
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Hf4Ni4Pa4
|
HfNiPa
|
ABC
|
[
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[
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[
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72,
91,
91,
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91,
28,
28,
28,
28
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005693786_0_0__id_254056"
] | 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_1000226759979460437533997
|
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| 2025-04-16T19:49:39
|
DS_2oy3ipc8qxa7_0
| 1
|
VASP
|
PBE+U
| -43.495057
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A8B4C
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DS_2oy3ipc8qxa7_0
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A2BC
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data/MD/2103/MD_8335841394835150762012103.json
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DS_2oy3ipc8qxa7_0
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CoFeV
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ABC
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data/MD/2103/MD_8335841394835150762012103.json
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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H9Pt2Ru3
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H9Pt2Ru3
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A9B3C2
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data/MD/2103/MD_8335841394835150762012103.json
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| 2025-04-16T21:56:50
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Pb2Pd6Y2
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PbPd3Y
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A3BC
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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_1000248939703847145590082
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| 2025-04-16T16:24:37
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
| -53.778487
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Ac3Dy2La7
|
Ac3Dy2La7
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A7B3C2
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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_1000235138871127321126510
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| 2025-04-16T16:08:40
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DS_2oy3ipc8qxa7_0
| 1
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VASP
|
PBE+U
| -56.069204
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Ag5Pt7
|
Ag5Pt7
|
A7B5
|
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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_1000117491829053146158704
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| 2025-04-16T17:36:02
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DS_2oy3ipc8qxa7_0
| 1
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VASP
|
PBE+U
| -8.200348
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CO_3813323675641428829717043
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true
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BiCaHg5
|
BiCaHg5
|
A5BC
|
[
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[
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[
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80,
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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_1000102090751864106737688
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| 2025-04-16T21:28:46
|
DS_2oy3ipc8qxa7_0
| 1
|
VASP
|
PBE+U
| -52.156238
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true
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H7KPu2
|
H7KPu2
|
A7B2C
|
[
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94,
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19
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| 3
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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_2oy3ipc8qxa7_0
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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_2oy3ipc8qxa7_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_2oy3ipc8qxa7_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_2oy3ipc8qxa7_0
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VASP
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PBE+U
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2.6382137759590734,
6.1551561915251485
],
[
2.843407175,
2.92063827,
4.13277885
],
[
0,
0,
0
],
[
4.000267138863395,
1.003764084442119,
7.849072427982564
],
[
3.7456252374648864,
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],
[
3.5080135409633706,
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[
2.178800809036629,
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[
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[
1.6865472111366053,
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[
1.1568599638633947,
1.9168741855578808,
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],
[
0.9022180624648864,
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],
[
0.6627062459633711,
0.4015510204955634,
6.420551960568054
],
[
5.024108104036628,
5.439725519504436,
1.8450057394319468
],
[
4.784596287535114,
4.147674986362439,
7.6394171977532705
],
[
4.5299543861366045,
3.924402354442119,
4.549264122017438
]
] |
[
true,
true,
true
] |
Cd6O12W2
|
Cd3O6W
|
A6B3C
|
[
"Cd",
"O",
"W"
] |
[
0.3,
0.6,
0.1
] |
[
48,
48,
48,
48,
48,
48,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003570832_2_34__id_170449",
"alexandria_3d__file_alex_go_aac_043__id_agm003570832__trajectory_0__frame_1"
] | 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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