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
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
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_1001749057039108594742153
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| 2025-04-16T19:57:47
|
DS_ots0ul69q842_0
| 1
|
CP2K
|
DFT-PBE+U+D3
| -739,492.530804
|
[] |
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[
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data/MD/3828/MD_1016376232195520041103828.json
| null | null | null |
{"input": {"auxiliary-basis-set": {"O": "cFIT3", "Cu": "cFIT9"}, "energy-convergence": {"value": 5e-07, "units": "hartree"}, "force-convergence": {"value": 0.001, "units": "hartree/bohr"}, "plane-wave-cutoff": {"value": 600, "units": "Ry"}, "primary-basis-set": "DZVP-MOLOPT-GTH"}, "hash": "10163762321955200411038283034618517088252586663478582751386823216702931896227453423176332056869754370478417095507059148356084999436074392206830432332385440", "id": "MD_1016376232195520041103828"}
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PO_1006376733331606740094833
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|
DS_ots0ul69q842_0
| 1
|
CP2K
|
DFT-PBE+U+D3
| -868.646267
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8840762251279228874485730
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O2
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O
|
A
|
[
"O"
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[
1
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[
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8
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|
[
0,
0,
0
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[
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data/MD/3828/MD_1016376232195520041103828.json
| null | null | null |
{"input": {"auxiliary-basis-set": {"O": "cFIT3", "Cu": "cFIT9"}, "energy-convergence": {"value": 5e-07, "units": "hartree"}, "force-convergence": {"value": 0.001, "units": "hartree/bohr"}, "plane-wave-cutoff": {"value": 600, "units": "Ry"}, "primary-basis-set": "DZVP-MOLOPT-GTH"}, "hash": "10163762321955200411038283034618517088252586663478582751386823216702931896227453423176332056869754370478417095507059148356084999436074392206830432332385440", "id": "MD_1016376232195520041103828"}
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PO_4947327000545207109786694
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| 2025-04-16T18:55:10
|
DS_ots0ul69q842_0
| 1
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CP2K
|
DFT-PBE+U+D3
| -739,492.724218
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4606669745479452680142135
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|
[
false,
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false
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Cu480O255
|
Cu32O17
|
A32B17
|
[
"Cu",
"O"
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[
0.6530612244897959,
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| 735
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[
0,
0,
0
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[
"cu2o_ovac_1_pbeU2_re-pos-1_93"
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data/MD/3828/MD_1016376232195520041103828.json
| null | null | null | "{\"input\": {\"auxiliary-basis-set\": {\"O\": \"cFIT3\", \"Cu\": \"cFIT9\"}, \"energy-convergence\"(...TRUNCATED)
|
PO_1004543430133246813525463
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| 2025-04-16T18:34:51
|
DS_ots0ul69q842_0
| 1
|
CP2K
|
DFT-PBE+U+D3
| -739,928.993062
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[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6146895007598449914852231
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|
[
false,
false,
false
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Cu480O256
|
Cu15O8
|
A15B8
|
[
"Cu",
"O"
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[
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| 736
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[
0,
0,
0
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[
"cu2o_slab_8_pbeU2_re-pos-1_60"
] | null |
data/MD/3828/MD_1016376232195520041103828.json
| null | null | null | "{\"input\": {\"auxiliary-basis-set\": {\"O\": \"cFIT3\", \"Cu\": \"cFIT9\"}, \"energy-convergence\"(...TRUNCATED)
|
PO_1007055390157448879824636
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| 2025-04-16T20:16:51
|
DS_ots0ul69q842_0
| 1
|
CP2K
|
DFT-PBE+U+D3
| -739,492.661324
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1053554583127619705954090
| "105355458312761970595409095291483159262949901955452164840054143082738472159919607763171442097964570(...TRUNCATED)
| "127909095801561836345582936654556449916116998137896924482765593976028740077403992135232956022154591(...TRUNCATED)
|
[
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|
[
false,
false,
false
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Cu480O255
|
Cu32O17
|
A32B17
|
[
"Cu",
"O"
] |
[
0.6530612244897959,
0.3469387755102041
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| 735
| 2
| 0
|
[
0,
0,
0
] |
[
"cu2o_ovac_2_pbeU2_re-pos-1_67"
] | null |
data/MD/3828/MD_1016376232195520041103828.json
| null | null | null | "{\"input\": {\"auxiliary-basis-set\": {\"O\": \"cFIT3\", \"Cu\": \"cFIT9\"}, \"energy-convergence\"(...TRUNCATED)
|
PO_4998802725130820380739388
| "499880272513082038073938888018347549936081149986989770298666198508012472800339675648680238997765708(...TRUNCATED)
| 2025-04-16T21:37:22
|
DS_ots0ul69q842_0
| 1
|
CP2K
|
DFT-PBE+U+D3
| -164,951.245689
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1317650048007308082729787
| "131765004800730808272978764841803663179075994860233478370617744974474191123237235652179924133843310(...TRUNCATED)
| "352176672967718628705581973544199023219418723571165171099499779014551400273768266569970225390623004(...TRUNCATED)
|
[
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|
[
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false,
false
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Cu108O54
|
Cu2O
|
A2B
|
[
"Cu",
"O"
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[
0.6666666666666666,
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| 162
| 2
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|
[
0,
0,
0
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[
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] | null |
data/MD/3828/MD_1016376232195520041103828.json
| null | null | null | "{\"input\": {\"auxiliary-basis-set\": {\"O\": \"cFIT3\", \"Cu\": \"cFIT9\"}, \"energy-convergence\"(...TRUNCATED)
|
End of preview. Expand
in Data Studio
Cite this dataset
Dongfang, N., Iannuzzi, M., and Al-Hamdani, Y. oxygen-vacancy defects in Cu2O(111). ColabFit, 2024. https://doi.org/10.60732/7fd4eb34
Cite this dataset
Dongfang, N., Iannuzzi, M., and Al-Hamdani, Y. oxygen-vacancy defects in Cu2O(111). ColabFit, 2024. https://doi.org/10.60732/7fd4eb34This 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_ots0ul69q842_0
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https://materials.colabfit.org
Dataset Name
oxygen-vacancy defects in Cu2O(111)
Description
This dataset investigates the effect of defects, such as copper and oxygen vacancies, in cuprous oxide films. Structures include oxygen vacancies formed in proximity of a reconstructed Cu2O(111) surface, where the outermost unsaturated copper atoms are removed, thus forming non-stoichiometric surface layers with copper vacancies. Surface and bulk properties are addressed by modelling a thick and symmetric slab consisting of 8 atomic layers and 736 atoms. Configuration sets include bulk, slab, vacancy and oxygen gas. Version v1
Dataset authors
Nanchen Dongfang, Marcella Iannuzzi, Yasmine Al-Hamdani
Publication
http://doi.org/10.1088/2516-1075/ace0aa
Original data link
https://doi.org/10.24435/materialscloud:3z-bk
License
CC-BY-4.0
Number of unique molecular configurations
855
Number of atoms
604801
Elements included
Cu, O
Properties included
energy
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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