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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
| 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"}
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Cite this dataset
Dompablo, M. E. A., and Casals, J. L. electrode materials for ca-based rechargeable batteries. ColabFit, 2024. https://doi.org/10.60732/134fd579
Cite this dataset
Dompablo, M. E. A., and Casals, J. L. electrode materials for ca-based rechargeable batteries. ColabFit, 2024. https://doi.org/10.60732/134fd579This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_swl40hdnt479_0
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Dataset Name
electrode materials for ca-based rechargeable batteries
Description
Dataset for "Analysis of minerals as electrode materials for Ca-based rechargeable batteries". Includes DFT structures of pyroxenes, garnet and carbonates. Dataset was produced to pursue identification of Ca-based high specific energy cathode materials.
Dataset authors
M. Elena Arroyo-de Dompablo, Jose Luis Casals
Publication
http://doi.org/10.1038/s41598-019-46002-4
Original data link
https://doi.org/10.24435/materialscloud:3n-e8
License
CC-BY-4.0
Number of unique molecular configurations
4726
Number of atoms
550074
Elements included
C, Ca, Cr, Mn, O, Si
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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