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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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DS_2oy3ipc8qxa7_0
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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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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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DS_2oy3ipc8qxa7_0
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DS_2oy3ipc8qxa7_0
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DS_2oy3ipc8qxa7_0
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Ag2Er3Zn9
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Ag2Er3Zn9
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A9B3C2
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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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Ho2NdSm
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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
| 1
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VASP
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PBE+U
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H6LaRu5
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H6LaRu5
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A6B5C
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000173262888952030390358
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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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Ce2NaSe4U
|
Ce2NaSe4U
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A4B2CD
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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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{"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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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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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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BaCe2Pd2Sb2
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BaCe2Pd2Sb2
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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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Ac2B2N6Pu2
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AcBN3Pu
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A3BCD
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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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H9Hg3Li2
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H9Hg3Li2
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A9B3C2
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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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Au6Cu2Pt2
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Au3CuPt
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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_1000156272347297968271268
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| 2025-04-16T16:29:57
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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H6Ir5Zr
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H6Ir5Zr
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A6B5C
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000166951939577125874113
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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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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| 2025-04-16T21:23:51
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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BeClMn2
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BeClMn2
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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_1000181730046826498175547
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| 2025-04-16T20:11:06
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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AuBiPr
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AuBiPr
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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_1000129899342685946682621
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| 2025-04-16T20:10:06
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Li2Mn2O8Te2
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LiMnO4Te
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A4BCD
|
[
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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_1000127506741968540771478
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| 2025-04-16T17:43:54
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CO_7671193913915269343162179
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H7Pd5Pm
|
H7Pd5Pm
|
A7B5C
|
[
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46,
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| 3
| 3
|
[
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1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000352067673172126641379
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| 2025-04-16T21:43:16
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
| -36.222971
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true
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AlAu4Pr3
|
AlAu4Pr3
|
A4B3C
|
[
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[
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[
59,
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13,
79,
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79,
79
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| 3
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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_1000381691849119271005484
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| 2025-04-16T21:28:46
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
|
PBE+U
| -35.598872
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CO_1292809630251961117538165
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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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H6Al3Pr
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Al3H6Pr
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A6B3C
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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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Co4Ir2Ru2
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Co2IrRu
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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
| 1
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VASP
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Al2Na4Nd2S8
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AlNa2NdS4
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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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PO_1000341543804856157848633
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Au4Bi8Th4
|
AuBi2Th
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A2BC
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data/MD/2103/MD_8335841394835150762012103.json
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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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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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Ag2Br6N4
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AgBr3N2
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A3B2C
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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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PdPtSb2
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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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VASP
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PBE+U
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H6K2La
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H6K2La
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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_1000306050970110118645677
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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H2Ac2Pt3
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Ac2H2Pt3
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A3B2C2
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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_1000319533442648742418456
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| 2025-04-16T18:04:10
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Er2La2Tm2Y
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A2B2C2D
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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_1000355101731094027464672
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| 2025-04-16T19:49:49
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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DS_2oy3ipc8qxa7_0
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DS_2oy3ipc8qxa7_0
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DS_2oy3ipc8qxa7_0
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DySc15Zr4
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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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OsRhRu2
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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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CaF4Li2
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A4B2C
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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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H8Mn2NiSm
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H8Mn2NiSm
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A8B2CD
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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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CErPbTb2
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CErPbTb2
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A2BCD
|
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data/MD/2103/MD_8335841394835150762012103.json
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PO_1000302290745034924128283
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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AsPuTh2
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AsPuTh2
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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_1000376883137907486286872
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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ClLiTe2
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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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H8MgNiRh2
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H8MgNiRh2
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A8B2CD
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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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InIrPrTm
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InIrPrTm
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ABCD
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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Ho8Pm2Sm4Tb2
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Ho4PmSm2Tb
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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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PO_1000360597438539962194813
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| 2025-04-16T18:28:12
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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InPmRh
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InPmRh
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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_1000305787153848894248455
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| 2025-04-16T18:54:02
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CO_5088289128494379115809630
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Ag2F10Ge2
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AgF5Ge
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A5BC
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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_1000388083981168917348521
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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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ClNiRe2
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ClNiRe2
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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_1000307265608913937217580
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Br3Sm6Tc2Zn
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Br3Sm6Tc2Zn
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A6B3C2D
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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_1000385026949970204711456
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| 2025-04-16T16:55:24
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Er8La6Th
|
Er8La6Th
|
A8B6C
|
[
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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_1000353277398773797205561
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| 2025-04-16T15:14:03
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Pm4S8ThTm3
|
Pm4S8ThTm3
|
A8B4C3D
|
[
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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_1000300433970132571641037
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| 2025-04-16T18:25:21
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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AcLa15Tl4
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AcLa15Tl4
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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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Er10Nd8Pu2
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Er5Nd4Pu
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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
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VASP
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PBE+U
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LaRh2Ru
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LaRh2Ru
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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_1000360882632517058153774
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Dy7HoTm3
|
Dy7HoTm3
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A7B3C
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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_1000308285800682845020711
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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La4NdTm3
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La4NdTm3
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A4B3C
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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C4Tl
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C4Tl
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A4B
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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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H8CaCu2Ru
|
CaCu2H8Ru
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A8B2CD
|
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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_1000388293799962099699765
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CO_6045228937962989159127058
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true
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AuPa2Pd2
|
AuPa2Pd2
|
A2B2C
|
[
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[
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[
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79
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| 3
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000333582105411535398608
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| 2025-04-16T16:33:06
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
| -15.938049
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CO_1326742693309499002718157
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true
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Ba2InW
|
Ba2InW
|
A2BC
|
[
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[
0.5,
0.25,
0.25
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[
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49,
74
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| 3
| 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_1000341578397443252468669
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| 2025-04-16T18:07:55
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
| -13.245862
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CO_1208894607501772399876914
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[
true,
true,
true
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RhTeZn2
|
RhTeZn2
|
A2BC
|
[
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"Zn"
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[
0.25,
0.25,
0.5
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[
45,
52,
30,
30
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| 3
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000337393332401996417157
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| 2025-04-16T17:50:49
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
|
PBE+U
| -49.949587
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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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Ag5Al3Li
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A5B3C
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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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Br10Na4Tm2
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Br5Na2Tm
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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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CoVZr2
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CoVZr2
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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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VASP
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NaNdTl
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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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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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true
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H8DyIr4Pb
|
DyH8Ir4Pb
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A8B4CD
|
[
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[
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_1000419175704074267452845
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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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PtY2Zr
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PtY2Zr
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A2BC
|
[
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[
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[
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39,
39,
40
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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_1000425620717682816591405
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CO_9166459071412760717772011
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DyRh2Th
|
DyRh2Th
|
A2BC
|
[
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[
0.25,
0.5,
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[
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90,
66
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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_1000442714908786219583986
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| 2025-04-16T16:08:40
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CO_6451061107993326367820291
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true,
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true
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H2Pu2Sm2Sn2
|
HPuSmSn
|
ABCD
|
[
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[
0.25,
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[
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94,
94,
50,
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1,
1
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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_1000424593079526120810994
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| 2025-04-16T21:09:01
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CO_1147929794646298636544788
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As4DyNp2Pm
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As4DyNp2Pm
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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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PO_1000402724276740626854440
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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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Dy4Ga4Pm2
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Dy2Ga2Pm
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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_1000446053995291627969248
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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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Nd2PrSn2
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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_1000414115015385104120451
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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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H6CuKSr
|
CuH6KSr
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A6BCD
|
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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_1000415219525937004752572
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| 2025-04-16T20:26:39
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CO_8601753493402675915922518
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Cu2Hg2Tm6
|
CuHgTm3
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A3BC
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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_1000416210426990376075964
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| 2025-04-16T16:23:19
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CO_9696274331773012892382296
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4.220824181570433,
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[
true,
true,
true
] |
I8Li2Te
|
I8Li2Te
|
A8B2C
|
[
"I",
"Li",
"Te"
] |
[
0.7272727272727273,
0.18181818181818182,
0.09090909090909091
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[
3,
3,
52,
53,
53,
53,
53,
53,
53,
53,
53
] | 11
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005875844_2_65__id_267733",
"alexandria_3d__file_alex_go_aad_039__id_agm005875844__trajectory_0__frame_3"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000458500541377617277847
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| 2025-04-17T18:26:41
|
DS_2oy3ipc8qxa7_0
| 1
|
VASP
|
PBE+U
| -31.555205
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[
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0
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[
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0,
0
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[
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0
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[
0,
0,
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CO_5943013765501088127253538
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[
true,
true,
true
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CrSnV2
|
CrSnV2
|
A2BC
|
[
"Cr",
"Sn",
"V"
] |
[
0.25,
0.25,
0.5
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[
24,
50,
23,
23
] | 4
| 3
| 3
|
[
1,
1,
1
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[
"sAlex__agm001128366_2_11__id_318308",
"alexandria_3d__file_alex_go_aae_004__id_agm001128366__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_1000485775945883509807917
|
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| 2025-04-16T16:52:27
|
DS_2oy3ipc8qxa7_0
| 1
|
VASP
|
PBE+U
| -55.646576
|
[
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0
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0
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CO_1036224066101612401186913
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[
true,
true,
true
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H8Cu2UZr
|
Cu2H8UZr
|
A8B2CD
|
[
"Cu",
"H",
"U",
"Zr"
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[
0.16666666666666666,
0.6666666666666666,
0.08333333333333333,
0.08333333333333333
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[
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92,
29,
29,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 4
| 3
|
[
1,
1,
1
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[
"sAlex__agm007401661_2_68__id_536186"
] | 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_1000473955298305285776896
|
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| 2025-04-16T17:07:04
|
DS_2oy3ipc8qxa7_0
| 1
|
VASP
|
PBE+U
| -63.857266
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[
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0,
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0
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[
0,
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| null | null | null | null | null | 0.005434
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CO_1216265885015140795139998
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[
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[
0,
2.1683312,
1.2461163155087436
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[
true,
true,
true
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AgGe4Ir3Pm2
|
AgGe4Ir3Pm2
|
A4B3C2D
|
[
"Ag",
"Ge",
"Ir",
"Pm"
] |
[
0.1,
0.4,
0.3,
0.2
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[
61,
61,
47,
32,
32,
32,
32,
77,
77,
77
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004509817_2_2__id_62866",
"alexandria_3d__file_alex_go_aab_039__id_agm004509817__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_1000420882309531233815843
|
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| 2025-04-16T17:27:48
|
DS_2oy3ipc8qxa7_0
| 1
|
VASP
|
PBE+U
| -74.283551
|
[
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[
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CO_5954253625595505523927068
|
5954253625595505523927068663382981529562936856766952304637295116025575633799705556217374315848740049343180818769694087870015323698717399901375340877386256
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[
16.270136060110076,
0,
1.193877520436091
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] |
[
true,
true,
true
] |
H10Cr4Li
|
Cr4H10Li
|
A10B4C
|
[
"Cr",
"H",
"Li"
] |
[
0.26666666666666666,
0.6666666666666666,
0.06666666666666667
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[
3,
24,
24,
24,
24,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm006524284_0_0__id_510374"
] | 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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