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int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1001768426746029472496558
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| 2025-04-16T20:37:32
|
DS_swl40hdnt479_0
| 1
|
VASP
|
DFT-PBE
| -923.22851
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C24Ca11Mn12O72
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A72B24C12D11
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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data/MD/0955/MD_7428988522699838627240955.json
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{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "23*1 16*3 24*1 96*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "5", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Si 05Jan2001", "PAW_PBE Mn 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7428988522699838627240955288427924789427601048297439183726167514064323918105928341075956821080257161088770241847666678570497925934223602397973783598681019", "id": "MD_7428988522699838627240955"}
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PO_1001644197123285541480879
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| 2025-04-16T16:50:09
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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data/MD/8703/MD_1158147869244724926668703.json
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data/MD/1270/MD_6568335154117304610011270.json
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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data/MD/8583/MD_6546574224420115417728583.json
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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C24Ca11Mn12O72
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C24Ca11Mn12O72
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A72B24C12D11
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data/MD/8583/MD_6546574224420115417728583.json
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PO_1000595055260658557954919
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| 2025-04-17T17:56:16
|
DS_swl40hdnt479_0
| 1
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VASP
|
DFT-PBE
| -614.633307
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CO_6487965166795205007332276
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true,
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true
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Ca7Mn8O48Si16
|
Ca7Mn8O48Si16
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A48B16C8D7
|
[
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data/MD/1270/MD_6568335154117304610011270.json
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PO_1000598914010239430909585
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| 2025-04-16T17:35:02
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DS_swl40hdnt479_0
| 1
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VASP
|
DFT-PBE
| -613.424562
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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C24Ca11Mn12O72
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A72B24C12D11
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DS_swl40hdnt479_0
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data/MD/1740/MD_1464759483524810976101740.json
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PO_1002932962354194176976971
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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A48B16C8D7
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data/MD/1270/MD_6568335154117304610011270.json
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PO_4929909404669755346377097
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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DS_swl40hdnt479_0
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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data/MD/0955/MD_7428988522699838627240955.json
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PO_4937781346249854638400654
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| 2025-04-16T17:29:43
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DS_swl40hdnt479_0
| 1
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VASP
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DFT-PBE
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Ca7Mn8O48Si16
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Ca7Mn8O48Si16
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A48B16C8D7
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data/MD/1740/MD_1464759483524810976101740.json
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PO_4910422979395223818920749
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| 2025-04-16T17:31:22
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DS_swl40hdnt479_0
| 1
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VASP
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DFT-PBE
| -613.186675
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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Ca23Mn16O96Si24
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A96B24C23D16
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data/MD/0955/MD_7428988522699838627240955.json
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{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "23*1 16*3 24*1 96*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "5", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Si 05Jan2001", "PAW_PBE Mn 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7428988522699838627240955288427924789427601048297439183726167514064323918105928341075956821080257161088770241847666678570497925934223602397973783598681019", "id": "MD_7428988522699838627240955"}
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PO_4912327110523422371084298
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| 2025-04-16T17:30:38
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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data/MD/3793/MD_8184068191795405702653793.json
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DS_swl40hdnt479_0
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VASP
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data/MD/1740/MD_1464759483524810976101740.json
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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data/MD/0955/MD_7428988522699838627240955.json
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{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "23*1 16*3 24*1 96*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "5", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Si 05Jan2001", "PAW_PBE Mn 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7428988522699838627240955288427924789427601048297439183726167514064323918105928341075956821080257161088770241847666678570497925934223602397973783598681019", "id": "MD_7428988522699838627240955"}
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| 2025-04-16T18:14:17
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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Ca23Mn16O96Si24
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A96B24C23D16
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data/MD/0955/MD_7428988522699838627240955.json
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{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "23*1 16*3 24*1 96*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "5", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Si 05Jan2001", "PAW_PBE Mn 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7428988522699838627240955288427924789427601048297439183726167514064323918105928341075956821080257161088770241847666678570497925934223602397973783598681019", "id": "MD_7428988522699838627240955"}
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PO_1004545053952791476078956
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| 2025-04-16T17:52:48
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DS_swl40hdnt479_0
| 1
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VASP
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DFT-PBE
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DS_swl40hdnt479_0
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data/MD/0955/MD_7428988522699838627240955.json
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{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "23*1 16*3 24*1 96*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "5", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Si 05Jan2001", "PAW_PBE Mn 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7428988522699838627240955288427924789427601048297439183726167514064323918105928341075956821080257161088770241847666678570497925934223602397973783598681019", "id": "MD_7428988522699838627240955"}
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| 2025-04-16T16:24:36
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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data/MD/3793/MD_8184068191795405702653793.json
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| 2025-04-16T15:23:12
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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data/MD/8583/MD_6546574224420115417728583.json
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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A48B16C8D7
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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DS_swl40hdnt479_0
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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DS_swl40hdnt479_0
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VASP
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data/MD/8583/MD_6546574224420115417728583.json
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PO_4948628248299091010119282
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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data/MD/8703/MD_1158147869244724926668703.json
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{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "11*1 12*3 24*1 72*1", "PREC": "med", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "10", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Mn 06Sep2000", "PAW_PBE Ca_sv 06Sep2000", "PAW_PBE C 08Apr2002"]}, "hash": "11581478692447249266687031068353154872328975414161196430495139303916000229302163320593500618516586361778690613842351317572644088422869459601428206042672399", "id": "MD_1158147869244724926668703"}
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| 2025-04-17T17:56:16
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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A96B24C23D16
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data/MD/0955/MD_7428988522699838627240955.json
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{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "23*1 16*3 24*1 96*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "5", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Si 05Jan2001", "PAW_PBE Mn 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7428988522699838627240955288427924789427601048297439183726167514064323918105928341075956821080257161088770241847666678570497925934223602397973783598681019", "id": "MD_7428988522699838627240955"}
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PO_4962065279028927959059490
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| 2025-04-16T20:14:53
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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DS_swl40hdnt479_0
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data/MD/0955/MD_7428988522699838627240955.json
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PO_4957629005942432894393563
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| 2025-04-16T20:52:54
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DS_swl40hdnt479_0
| 1
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VASP
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DFT-PBE
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Ca7Mn8O48Si16
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Ca7Mn8O48Si16
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A48B16C8D7
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data/MD/1740/MD_1464759483524810976101740.json
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PO_4968126642996624307863767
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| 2025-04-16T17:21:07
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DS_swl40hdnt479_0
| 1
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VASP
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DFT-PBE
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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data/MD/8703/MD_1158147869244724926668703.json
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DS_swl40hdnt479_0
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VASP
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data/MD/8703/MD_1158147869244724926668703.json
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DS_swl40hdnt479_0
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VASP
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A96B24C23D16
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data/MD/0955/MD_7428988522699838627240955.json
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{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "23*1 16*3 24*1 96*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "5", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Si 05Jan2001", "PAW_PBE Mn 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7428988522699838627240955288427924789427601048297439183726167514064323918105928341075956821080257161088770241847666678570497925934223602397973783598681019", "id": "MD_7428988522699838627240955"}
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PO_4940032105072161687462545
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| 2025-04-16T21:23:51
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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C24Ca11Mn12O72
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A72B24C12D11
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PO_4942919951491683027502381
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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A72B24C12D11
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PO_4943059465576015799519075
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| 2025-04-16T18:29:58
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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Ca7Mn8O48Si16
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A48B16C8D7
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DS_swl40hdnt479_0
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VASP
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Ca7Mn8O48Si16
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Ca7Mn8O48Si16
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A48B16C8D7
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DS_swl40hdnt479_0
| 1
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 1.607024
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CO_1714919748686616815505574
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] |
[
true,
true,
true
] |
Ca23Mn16O96Si24
|
Ca23Mn16O96Si24
|
A96B24C23D16
|
[
"Ca",
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data/MD/0955/MD_7428988522699838627240955.json
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{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "23*1 16*3 24*1 96*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "5", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Si 05Jan2001", "PAW_PBE Mn 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7428988522699838627240955288427924789427601048297439183726167514064323918105928341075956821080257161088770241847666678570497925934223602397973783598681019", "id": "MD_7428988522699838627240955"}
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PO_4961667498895409266005611
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| 2025-04-16T22:04:30
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DS_swl40hdnt479_0
| 1
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VASP
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DFT-PBE
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data/MD/0955/MD_7428988522699838627240955.json
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{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "23*1 16*3 24*1 96*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "5", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Si 05Jan2001", "PAW_PBE Mn 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7428988522699838627240955288427924789427601048297439183726167514064323918105928341075956821080257161088770241847666678570497925934223602397973783598681019", "id": "MD_7428988522699838627240955"}
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| 2025-04-16T18:08:39
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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data/MD/8703/MD_1158147869244724926668703.json
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DS_swl40hdnt479_0
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data/MD/4071/MD_2019912745611006961884071.json
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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C24Ca11Mn12O72
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C24Ca11Mn12O72
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A72B24C12D11
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data/MD/0734/MD_1264151645978625251270734.json
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PO_1006996534430421702708341
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| 2025-04-16T18:05:35
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DS_swl40hdnt479_0
| 1
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VASP
|
DFT-PBE
| -614.621846
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Ca7Mn8O48Si16
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Ca7Mn8O48Si16
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A48B16C8D7
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[
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data/MD/1270/MD_6568335154117304610011270.json
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PO_1007000813628669755294135
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| 2025-04-17T17:35:57
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DS_swl40hdnt479_0
| 1
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VASP
|
DFT-PBE
| -612.545257
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PO_1007447509569927808747506
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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Ca23Mn16O96Si24
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A96B24C23D16
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data/MD/0955/MD_7428988522699838627240955.json
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{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "23*1 16*3 24*1 96*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "5", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Si 05Jan2001", "PAW_PBE Mn 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7428988522699838627240955288427924789427601048297439183726167514064323918105928341075956821080257161088770241847666678570497925934223602397973783598681019", "id": "MD_7428988522699838627240955"}
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PO_1009075934692307886772617
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| 2025-04-16T20:50:01
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
| -920.466708
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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data/MD/8703/MD_1158147869244724926668703.json
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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DS_swl40hdnt479_0
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VASP
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 0.551253
| 0.039046
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CO_3888591317673788555028111
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] |
[
true,
true,
true
] |
Ca23Mn16O96Si24
|
Ca23Mn16O96Si24
|
A96B24C23D16
|
[
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data/MD/0955/MD_7428988522699838627240955.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "23*1 16*3 24*1 96*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "5", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Si 05Jan2001", "PAW_PBE Mn 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7428988522699838627240955288427924789427601048297439183726167514064323918105928341075956821080257161088770241847666678570497925934223602397973783598681019", "id": "MD_7428988522699838627240955"}
|
PO_4987623058658556690951741
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| 2025-04-16T17:47:41
|
DS_swl40hdnt479_0
| 1
|
VASP
|
DFT-PBE
| -613.249187
|
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[
true,
true,
true
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Ca7Mn8O48Si16
|
Ca7Mn8O48Si16
|
A48B16C8D7
|
[
"Ca",
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"Si"
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[
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[
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data/MD/1740/MD_1464759483524810976101740.json
| null | null | null |
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|
PO_4987991703153113596721727
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| 2025-04-16T20:10:51
|
DS_swl40hdnt479_0
| 1
|
VASP
|
DFT-PBE
| -921.075354
|
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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A72B24C12D11
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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data/MD/1270/MD_6568335154117304610011270.json
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
| -921.57197
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C24Ca11Mn12O72
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C24Ca11Mn12O72
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A72B24C12D11
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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Ca7Mn8O48Si16
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A48B16C8D7
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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DS_swl40hdnt479_0
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data/MD/0955/MD_7428988522699838627240955.json
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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DS_swl40hdnt479_0
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Ca23Mn16O96Si24
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A96B24C23D16
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data/MD/0955/MD_7428988522699838627240955.json
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{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "23*1 16*3 24*1 96*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "5", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Si 05Jan2001", "PAW_PBE Mn 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7428988522699838627240955288427924789427601048297439183726167514064323918105928341075956821080257161088770241847666678570497925934223602397973783598681019", "id": "MD_7428988522699838627240955"}
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PO_1010638855540753556680455
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| 2025-04-17T18:16:17
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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CO_4118754214813783654858924
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data/MD/8583/MD_6546574224420115417728583.json
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DS_swl40hdnt479_0
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data/MD/8703/MD_1158147869244724926668703.json
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{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "11*1 12*3 24*1 72*1", "PREC": "med", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "10", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Mn 06Sep2000", "PAW_PBE Ca_sv 06Sep2000", "PAW_PBE C 08Apr2002"]}, "hash": "11581478692447249266687031068353154872328975414161196430495139303916000229302163320593500618516586361778690613842351317572644088422869459601428206042672399", "id": "MD_1158147869244724926668703"}
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PO_1009978273536666173556998
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| 2025-04-16T18:36:02
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DS_swl40hdnt479_0
| 1
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VASP
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DFT-PBE
| -1,212.237019
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Ca23Mn16O96Si24
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A96B24C23D16
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data/MD/0955/MD_7428988522699838627240955.json
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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Ca7Mn8O48Si16
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Ca7Mn8O48Si16
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A48B16C8D7
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data/MD/1740/MD_1464759483524810976101740.json
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{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "7*1 8*3 16*1 48*1", "PREC": "med", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "licopo4\n 0\ngamma\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Si 05Jan2001", "PAW_PBE Mn 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1464759483524810976101740161292459459624771221784316717268188700594736720225543377207996392766063018154825482269647519790556929552952487731240196087690699", "id": "MD_1464759483524810976101740"}
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| 2025-04-16T21:43:16
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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DS_swl40hdnt479_0
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DS_swl40hdnt479_0
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VASP
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Ca7Mn8O48Si16
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A48B16C8D7
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DS_swl40hdnt479_0
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VASP
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DFT-PBE
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Ca7Mn8O48Si16
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Ca7Mn8O48Si16
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A48B16C8D7
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PO_4458243341935304791683731
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| 2025-04-16T18:43:29
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DS_swl40hdnt479_0
| 1
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VASP
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DFT-PBE
| -917.428071
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DS_swl40hdnt479_0
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[] | null | null | null | null | null | null | 0.040368
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CO_9902662616835986779468677
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[
true,
true,
true
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Ca7Mn8O48Si16
|
Ca7Mn8O48Si16
|
A48B16C8D7
|
[
"Ca",
"Mn",
"O",
"Si"
] |
[
0.08860759493670886,
0.10126582278481013,
0.6075949367088608,
0.20253164556962025
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[
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data/MD/1740/MD_1464759483524810976101740.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "7*1 8*3 16*1 48*1", "PREC": "med", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "#LMAXMIX": "4", "#LDAU": ".TRUE.", "#LDAUTYPE": "2", "#LDAUL": "2 2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "#LDAUU": "0 5 0 0", "#LDAUJ": "0 1 0 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "licopo4\n 0\ngamma\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Si 05Jan2001", "PAW_PBE Mn 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1464759483524810976101740161292459459624771221784316717268188700594736720225543377207996392766063018154825482269647519790556929552952487731240196087690699", "id": "MD_1464759483524810976101740"}
|
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