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DS_2oy3ipc8qxa7_0
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DS_2oy3ipc8qxa7_0
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Ca2In2Ir2O12
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CaInIrO6
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A6BCD
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000611568620882482396027
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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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EuLaPrZn
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EuLaPrZn
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ABCD
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000637953318464533548733
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| 2025-04-16T16:08:27
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Pd4Se8Te4
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PdSe2Te
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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_1000667645700293496198591
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| 2025-04-16T20:33:21
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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H7AsPa2
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AsH7Pa2
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A7B2C
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_2oy3ipc8qxa7_0
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VASP
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AcB6Mo2
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AcB6Mo2
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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_1000664874407892565043629
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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H7NpPd2Rh2
|
H7NpPd2Rh2
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A7B2C2D
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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_1000654025527370398845415
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Br6Cs3Pu2
|
Br6Cs3Pu2
|
A6B3C2
|
[
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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_1000630635409099570119240
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| 2025-04-16T17:25:18
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CaPr12Y7
|
CaPr12Y7
|
A12B7C
|
[
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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_1000603849365116849579032
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| 2025-04-16T20:32:45
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
|
PBE+U
| -59.920708
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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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{"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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Ca2Rb4Te4
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CaRb2Te2
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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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IrPt2Zr2
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IrPt2Zr2
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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_1000733791285521473570679
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|
DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Ag2Hg4Pb10
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AgHg2Pb5
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A5B2C
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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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CrRe2Tc
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CrRe2Tc
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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_1000750780658030413655969
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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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true
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Cu6O24Si6
|
CuO4Si
|
A4BC
|
[
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[
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8,
8,
29,
29,
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29,
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29
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| 3
|
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1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000727941778976590072217
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| 2025-04-16T17:50:49
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
|
PBE+U
| -18.103644
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CO_1140904524953886268288776
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true
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Co2PbSr
|
Co2PbSr
|
A2BC
|
[
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[
0.5,
0.25,
0.25
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[
27,
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82,
38
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| 3
| 3
|
[
1,
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1
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data/MD/2103/MD_8335841394835150762012103.json
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DS_2oy3ipc8qxa7_0
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FeGaO6Sb
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data/MD/2103/MD_8335841394835150762012103.json
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DS_2oy3ipc8qxa7_0
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VASP
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Cd4K10
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Cd2K5
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A5B2
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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_1000769792241326926100362
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DS_2oy3ipc8qxa7_0
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PBE+U
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CeCsO3
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CeCsO3
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A3BC
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000730218296348719493966
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DS_2oy3ipc8qxa7_0
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Ag2Ho4IrTl
|
Ag2Ho4IrTl
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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_1000752746630319266103944
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DS_2oy3ipc8qxa7_0
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PBE+U
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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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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_2oy3ipc8qxa7_0
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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Ag2DySc7
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A7B2C
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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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PbTl2Y
|
PbTl2Y
|
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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| 2025-04-16T18:31:03
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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AlCrSr
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AlCrSr
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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_1000754261339658056327322
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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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B2Tc8V
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B2Tc8V
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A8B2C
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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_1000770245234096597634515
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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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CsLi2NbS4
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CsLi2NbS4
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A4B2CD
|
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000704795665038073327625
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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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Br8Mn2Na2
|
Br4MnNa
|
A4BC
|
[
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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_1000742643717331026209880
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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C3NTi6
|
C3NTi6
|
A6B3C
|
[
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[
22,
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| 3
| 3
|
[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000726742397773008363705
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| 2025-04-16T16:56:16
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
|
PBE+U
| -28.366475
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[
true,
true,
true
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H6Ca2Rb2
|
CaH3Rb
|
A3BC
|
[
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"H",
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[
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0.6,
0.2
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[
37,
37,
20,
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1,
1,
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1,
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] | 10
| 3
| 3
|
[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000712570863937570984296
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| 2025-04-16T20:04:36
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
|
PBE+U
| -13.158846
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CO_2582522038906341885522615
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Al2La
|
Al2La
|
A2B
|
[
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data/MD/2103/MD_8335841394835150762012103.json
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_2oy3ipc8qxa7_0
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data/MD/2103/MD_8335841394835150762012103.json
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DS_2oy3ipc8qxa7_0
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Hg2In12Pb2Tl4
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HgIn6PbTl2
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A6B2CD
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000797114245127013547101
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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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Cl8Pd2Rb
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Cl8Pd2Rb
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A8B2C
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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_1000745503312956920107123
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Ga5Ge3Rb2
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Ga5Ge3Rb2
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A5B3C2
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[
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data/MD/2103/MD_8335841394835150762012103.json
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DS_2oy3ipc8qxa7_0
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C2H9Ho3
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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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H8P2
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H4P
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A4B
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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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Li2PrRh
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Li2PrRh
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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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Br2Cl4Os
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Br2Cl4Os
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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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PO_1000708197684329681329225
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CeEr3La2Y6
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CeEr3La2Y6
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A6B3C2D
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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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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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CdCl2Fe
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CdCl2Fe
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_2oy3ipc8qxa7_0
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_2oy3ipc8qxa7_0
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VASP
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Co4Ho8La4
|
CoHo2La
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A2BC
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data/MD/2103/MD_8335841394835150762012103.json
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Hf6N8Na2
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Hf3N4Na
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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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GaIr2Ti4
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GaIr2Ti4
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A4B2C
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000841051102862935148771
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| 2025-04-16T17:11:55
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CaSmTb4Te8
|
CaSmTb4Te8
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A8B4CD
|
[
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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_1000844747501403596678159
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| 2025-04-16T17:44:43
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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Nb8TaTi2
|
Nb8TaTi2
|
A8B2C
|
[
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[
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| 3
|
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1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000860806518455190799735
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| 2025-04-16T17:06:25
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
|
PBE+U
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true
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Ce2DySb6Sm3
|
Ce2DySb6Sm3
|
A6B3C2D
|
[
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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_1000893342358621883194072
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| 2025-04-16T16:50:24
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CO_1305109960523444669979801
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H14Hg2Ru8
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H7HgRu4
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A7B4C
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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_1000896363408896593285709
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| 2025-04-16T16:51:20
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CO_1008984198906424193668270
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Ca6Hg6Sn2
|
Ca3Hg3Sn
|
A3B3C
|
[
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[
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50,
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80,
80,
80,
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80
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| 3
| 3
|
[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000816551563612762797301
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| 2025-04-16T17:02:50
|
DS_2oy3ipc8qxa7_0
| 1
|
VASP
|
PBE+U
| -25.992067
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CO_1141554931739436829351093
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S4SbSn
|
S4SbSn
|
A4BC
|
[
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[
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[
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| 3
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[
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1
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000826516814328313875225
|
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| 2025-04-16T18:14:38
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
|
PBE+U
| -61.092506
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CO_6596632267050479830907506
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true,
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true
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H6AuNi4Np
|
AuH6Ni4Np
|
A6B4CD
|
[
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"Ni",
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[
0.08333333333333333,
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[
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1,
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| 4
| 3
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1
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] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000824341980744392408372
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| 2025-04-16T21:27:22
|
DS_2oy3ipc8qxa7_0
| 1
|
VASP
|
PBE+U
| -34.129918
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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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H7ClV2
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ClH7V2
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A7B2C
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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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NaNiNp2O8
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NaNiNp2O8
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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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VASP
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PBE+U
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Cs4Pt4Sb2
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Cs2Pt2Sb
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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_1000878163376006252204570
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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MoRuSi2Tm
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MoRuSi2Tm
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A2BCD
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000864337376307261383221
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DS_2oy3ipc8qxa7_0
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VASP
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PBE+U
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CO_1239992931020215891961303
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RuTi2V
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RuTi2V
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A2BC
|
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[
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000875308386230418588282
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| 2025-04-16T15:42:59
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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CO_3475176227776374162529373
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true
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Dy2Ho8La2Sm4
|
DyHo4LaSm2
|
A4B2CD
|
[
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[
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62,
66,
66,
67,
67,
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67,
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67,
67,
67
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| 4
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000858392097204722862424
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| 2025-04-16T16:31:56
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
|
PBE+U
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CO_8181642938635927821008854
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true
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MgSiSmY
|
MgSiSmY
|
ABCD
|
[
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[
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0.25,
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[
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14,
12,
62
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| 3
|
[
1,
1,
1
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000833887517612086093001
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| 2025-04-16T16:46:57
|
DS_2oy3ipc8qxa7_0
| 1
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VASP
|
PBE+U
| -50.195846
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Pd2Sc9
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A9B2
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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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Au6Sn4Ti6
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Au3Sn2Ti3
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A3B3C2
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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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Dy3S2Te2
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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_1000805377420485083618267
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|
DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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data/MD/2103/MD_8335841394835150762012103.json
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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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Cs3DySe6Th2
|
Cs3DySe6Th2
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A6B3C2D
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000818999438532881342420
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DS_2oy3ipc8qxa7_0
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Ac2BeHgPd6
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Ac2BeHgPd6
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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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DS_2oy3ipc8qxa7_0
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PRhY
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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
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VASP
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PBE+U
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Hg6Tm5Y
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Hg6Tm5Y
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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_1000881696589636564713691
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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BeFe2Sc
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BeFe2Sc
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A2BC
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data/MD/2103/MD_8335841394835150762012103.json
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PO_1000809715027367736574678
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DS_2oy3ipc8qxa7_0
| 1
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VASP
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PBE+U
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| null | null | null | null | null | 0.378335
| 0.173271
| null |
CO_4662669765366901155089180
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4662669765366901155089180880320483604524130077427144842437259041137039239015100384683994163611982293069524510022067940064474801571499710905127941132095790
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[
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[
true,
true,
true
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La8Pm3Tb
|
La8Pm3Tb
|
A8B3C
|
[
"La",
"Pm",
"Tb"
] |
[
0.6666666666666666,
0.25,
0.08333333333333333
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[
57,
57,
57,
57,
57,
57,
57,
57,
65,
61,
61,
61
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005957024_2_100__id_210374",
"alexandria_3d__file_alex_go_aad_012__id_agm005957024__trajectory_0__frame_18"
] | 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_1000874732887070113208287
|
10008747328870701132082871597972844163985540127749333253223067266594006115809343545402175337626727866887292341198301607500478592877033639413451266775828512
| 2025-04-16T17:45:49
|
DS_2oy3ipc8qxa7_0
| 1
|
VASP
|
PBE+U
| -55.373356
|
[
[
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0.09197167
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[
0.0260006,
0.03256036,
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0
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0.09910349,
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[
-0.07857214,
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[
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0
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[
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0.00031626667024200285
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[
0,
0.00031626667024200285,
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] | false
| null | null | null | null | null | 0.639212
| 0.179647
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CO_5775275811405725972270894
|
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[
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[
0,
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1.2769337831270002
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[
-0.016331033291000052,
2.368909974913,
6.241765632978
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[
true,
true,
true
] |
K5O5W
|
K5O5W
|
A5B5C
|
[
"K",
"O",
"W"
] |
[
0.45454545454545453,
0.45454545454545453,
0.09090909090909091
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[
19,
19,
19,
19,
19,
74,
8,
8,
8,
8,
8
] | 11
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm006056212_2_74__id_182185"
] | 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_1000843145030302514498008
|
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| 2025-04-16T18:02:06
|
DS_2oy3ipc8qxa7_0
| 1
|
VASP
|
PBE+U
| -20.43181
|
[
[
0,
0,
0
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[
0,
0,
-0.00310136
],
[
0,
0,
0.00310136
],
[
0,
0,
0
]
] |
[
[
0.00018112957475006493,
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0
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[
-0.000041949282699207394,
0.00013857129552242683,
0
],
[
0,
0,
0.00010763876326811522
]
] | false
| null | null | null | null | null | 0.003101
| 0.001551
| null |
CO_2835152013341306352251365
|
2835152013341306352251365595640505677910994378672759212399276148511573170264312800281417013439817317741519565525543615271211119530788203644874480870156567
|
7851455902155207839640163157851949278267714371317068363581888651352445790550463341208782477218280338857690476729056873664284013738921578735351296547536365
|
[
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0
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[
-1.5337195,
2.92139347,
0
],
[
0,
0,
6.64205021
]
] |
[
[
0.8827386700000001,
1.437590875,
4.9815376575
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[
0,
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0.384659061196667
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[
0,
0,
2.936366043803333
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[
0.8827386700000001,
1.437590875,
1.6605125525
]
] |
[
true,
true,
true
] |
BrCo2P
|
BrCo2P
|
A2BC
|
[
"Br",
"Co",
"P"
] |
[
0.25,
0.5,
0.25
] |
[
35,
27,
27,
15
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004306737_0_0__id_441731",
"alexandria_3d__file_alex_go_aag_045__id_agm004306737__trajectory_0__frame_19",
"alexandria_3d__file_alex_go_aag_045__id_agm004306737__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aag_045__id_agm004306737__trajectory_2__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
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