property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
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string | formation_energy
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float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
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_1001839683610786812402825
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| 2025-04-16T21:14:40
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -803.170955
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Ca15Fe32O64
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Ca15Fe32O64
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A64B32C15
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data/MD/2051/MD_9030888399805717181032051.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 32*3 64*1", "PREC": "medium", "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": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "9030888399805717181032051722764876856523840235308509796168688541687331792725141167919183681499198273981454393125357783273982105652670584384390108251313241", "id": "MD_9030888399805717181032051"}
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PO_1001958701865421186179751
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| 2025-04-16T22:03:29
|
DS_w59koijcczkz_0
| 1
|
VASP 4.6.35
|
DFT-PBE
| -866.261222
|
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DS_w59koijcczkz_0
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VASP 4.6.35
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DFT-PBE
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Ca15Fe36O68
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PO_4674540493972696786280255
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DS_w59koijcczkz_0
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VASP 4.6.35
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DFT-PBE
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Fe8O16
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FeO2
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A2B
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PO_4700381574854484123146035
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DS_w59koijcczkz_0
| 1
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VASP 4.6.35
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DFT-PBE
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Ca15Fe36O68
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A68B36C15
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PO_1064505853729642315169159
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DS_w59koijcczkz_0
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VASP 4.6.35
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DFT-PBE
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Ca4Fe12O20
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CaFe3O5
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A5B3C
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data/MD/0175/MD_3853720025582453912220175.json
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PO_1064446732875205493676864
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| 2025-04-16T18:57:08
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DS_w59koijcczkz_0
| 1
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VASP 4.6.35
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DFT-PBE
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DS_w59koijcczkz_0
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DFT-PBE
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DS_w59koijcczkz_0
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DS_w59koijcczkz_0
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DFT-PBE
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DS_w59koijcczkz_0
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[] | null | null | null | null | null | null | 0.117088
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CO_2854728588096917982130135
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[
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Ca4Fe12O20
|
CaFe3O5
|
A5B3C
|
[
"Ca",
"Fe",
"O"
] |
[
0.1111111111111111,
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[
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8,
8,
8,
8
] | 36
| 3
| 0
|
[
0,
0,
0
] |
[
"cafeo_cloud__CaFe3O5__x1_5"
] | null |
data/MD/0175/MD_3853720025582453912220175.json
| null | null | null |
{"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "4*1 12*3 20*1", "PREC": "medium", "IBRION": "2", "NSW": "100", "ISIF": "3", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "1", "#ICHARG": "11", "#RWIGS": "0.74 0.7 0.4 1.", "LORBIT": "11", "NEDOS": "602", "LMAXMIX": "4", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 2 2", "(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL": "2)", "LDAUU": "0 6 0", "LDAUJ": "0 1 0", "#LDAUPRINT": "1", "RINT": "0)", "#NUPDOWN": "6"}, "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 8 2 2 \n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "385372002558245391222017546068700276699842407234642097451907451934660381631927765794745618133988271026465829149385827305167141860390329625400178979874437", "id": "MD_3853720025582453912220175"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Dompablo, M. E. A., and Casals, J. L. calcium ferrites as cathodes ca4fe9o17. ColabFit, 2024. https://doi.org/10.60732/c8fdee31
Cite this dataset
Dompablo, M. E. A., and Casals, J. L. calcium ferrites as cathodes ca4fe9o17. ColabFit, 2024. https://doi.org/10.60732/c8fdee31This 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_w59koijcczkz_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
calcium ferrites as cathodes ca4fe9o17
Description
Dataset for "Appraisal of calcium ferrites as cathodes for calcium rechargeable batteries: DFT, synthesis, characterization and electrochemistry of Ca4Fe9O17" created to explore Fe-based cathode materials for Ca-ion batteries. Structures include CaFe(2+n)O(4+n), where 0 < n < 3.
Dataset authors
M. Elena Arroyo-de Dompablo, José Luis Casals
Publication
http://doi.org/10.1039/c9dt04688g
Original data link
https://doi.org/10.24435/materialscloud:xk-sn
License
CC-BY-4.0
Number of unique molecular configurations
345
Number of atoms
35462
Elements included
Ca, Fe, O
Properties included
energy, atomic forces
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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