Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cu480O254
|
Cu240O127
|
A240B127
|
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[
"Cu",
"O"
] |
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false,
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false
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[
0,
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| 1 |
CP2K
|
DFT-PBE+U+D3
| null |
[]
| null |
[]
| null | null | null | -739,056.318386 | 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"}
|
MD_1016376232195520041103828
| 2025-04-16T20:33:14 |
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|
PO_1269777531084742592333487
| null | null | null |
[
"cu2o_ovac_1_d_pbeUd3-pos-1_38"
] |
[
"DS_ots0ul69q842_0"
] | 2025-02-27T19:43:56 |
1007284909679039113803827870991601927503306586917924643249613598690449568550266845707308708489382764504643475758399501707461742035225743922157267515665516
|
CO_1007284909679039113803827
|
oxygen-vacancy_defects_in_Cu2O(111)
|
[
"Nanchen Dongfang",
"Marcella Iannuzzi",
"Yasmine Al-Hamdani"
] |
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
|
[
"Cu",
"O"
] | 2 | 864 | 864 | 606,270 | 0 | 864 | 0 | 864 | 0 | 864 | -710,535.038201 | 18,038,081,436.84258 | 0 | 2024-01-19T15:14:07 |
[
[
0,
0,
0
]
] |
[
0
] |
2024
|
[
0.6530555693008065,
0.34694443069919345
] |
CC-BY-4.0
|
{'source-publication': 'http://doi.org/10.1088/2516-1075/ace0aa', 'source-data': 'https://doi.org/10.24435/materialscloud:3z-bk', 'other': None}
|
10.60732/7fd4eb34
|
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|
DS_ots0ul69q842_0
|
oxygen-vacancy_defects_in_Cu2O(111)__Dongfang-Iannuzzi-Al-Hamdani__DS_ots0ul69q842_0
|
Cu480O256
|
Cu15O8
|
A15B8
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] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
9790007147666045306128582140797339493471014745968416485705949611997695909763671254801208333863899378683131298196152172446535393827040396967001324652511467
| 1 |
CP2K
|
DFT-PBE+U+D3
| null |
[]
| null |
[]
| null | null | null | -739,928.993541 | 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"}
|
MD_1016376232195520041103828
| 2025-04-16T20:54:00 |
3238713782393710962619741970626666140418956993056548826522160386967991778643922918589186836964541008299937933953811798412431453964449728279532718747291495
|
PO_3238713782393710962619741
| null | null | null |
[
"cu2o_slab_8_pbeU2_re-pos-1_70"
] |
[
"DS_ots0ul69q842_0"
] | 2025-02-27T19:43:18 |
10077606811274975513697847087030880884286321109726837749755416263357227757844803080885122644724011554861662251831577402548973586631851699686663866504272445
|
CO_1007760681127497551369784
|
oxygen-vacancy_defects_in_Cu2O(111)
|
[
"Nanchen Dongfang",
"Marcella Iannuzzi",
"Yasmine Al-Hamdani"
] |
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
|
[
"Cu",
"O"
] | 2 | 864 | 864 | 606,270 | 0 | 864 | 0 | 864 | 0 | 864 | -710,535.038201 | 18,038,081,436.84258 | 0 | 2024-01-19T15:14:07 |
[
[
0,
0,
0
]
] |
[
0
] |
2024
|
[
0.6530555693008065,
0.34694443069919345
] |
CC-BY-4.0
|
{'source-publication': 'http://doi.org/10.1088/2516-1075/ace0aa', 'source-data': 'https://doi.org/10.24435/materialscloud:3z-bk', 'other': None}
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10.60732/7fd4eb34
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DS_ots0ul69q842_0
|
oxygen-vacancy_defects_in_Cu2O(111)__Dongfang-Iannuzzi-Al-Hamdani__DS_ots0ul69q842_0
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Cu480O255
|
Cu32O17
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A32B17
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false,
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[
0,
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| 1 |
CP2K
|
DFT-PBE+U+D3
| null |
[]
| null |
[]
| null | null | null | -739,492.730963 | 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"}
|
MD_1016376232195520041103828
| 2025-04-17T01:27:46 |
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|
PO_4920319757431731823217606
| null | null | null |
[
"cu2o_ovac_4_pbeU2_re-pos-1_11"
] |
[
"DS_ots0ul69q842_0"
] | 2025-02-27T19:43:39 |
10078027330564169624787835709838301923111000743273440839960496539602146389068022637822753078749558593088201808888040447704543356659146343026583609948166679
|
CO_1007802733056416962478783
|
oxygen-vacancy_defects_in_Cu2O(111)
|
[
"Nanchen Dongfang",
"Marcella Iannuzzi",
"Yasmine Al-Hamdani"
] |
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
|
[
"Cu",
"O"
] | 2 | 864 | 864 | 606,270 | 0 | 864 | 0 | 864 | 0 | 864 | -710,535.038201 | 18,038,081,436.84258 | 0 | 2024-01-19T15:14:07 |
[
[
0,
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0
]
] |
[
0
] |
2024
|
[
0.6530555693008065,
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] |
CC-BY-4.0
|
{'source-publication': 'http://doi.org/10.1088/2516-1075/ace0aa', 'source-data': 'https://doi.org/10.24435/materialscloud:3z-bk', 'other': None}
|
10.60732/7fd4eb34
|
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|
DS_ots0ul69q842_0
|
oxygen-vacancy_defects_in_Cu2O(111)__Dongfang-Iannuzzi-Al-Hamdani__DS_ots0ul69q842_0
|
Cu480O256
|
Cu15O8
|
A15B8
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] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
9073860590431658900921642329444308911482285782383554267831417914712210268729004304989911773326679272871699988135072098923239199712537677521514779791936282
| 1 |
CP2K
|
DFT-PBE+U+D3
| null |
[]
| null |
[]
| null | null | null | -740,043.215974 | 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"}
|
MD_1016376232195520041103828
| 2025-04-17T01:43:25 |
4872690809503145424859864395377162696302754047808056401905968557918067972157468644535856173203194338004769951806736419063289682296701033987225181303304735
|
PO_4872690809503145424859864
| null | null | null |
[
"cu2o_slab_8_re-pos-1_17"
] |
[
"DS_ots0ul69q842_0"
] | 2025-02-27T19:43:24 |
10085361523998398073551992357964955884906522577194238591697038089052729584884433155302753645486999766233145919820726297363977876417950691842103543012704008
|
CO_1008536152399839807355199
|
oxygen-vacancy_defects_in_Cu2O(111)
|
[
"Nanchen Dongfang",
"Marcella Iannuzzi",
"Yasmine Al-Hamdani"
] |
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
|
[
"Cu",
"O"
] | 2 | 864 | 864 | 606,270 | 0 | 864 | 0 | 864 | 0 | 864 | -710,535.038201 | 18,038,081,436.84258 | 0 | 2024-01-19T15:14:07 |
[
[
0,
0,
0
]
] |
[
0
] |
2024
|
[
0.6530555693008065,
0.34694443069919345
] |
CC-BY-4.0
|
{'source-publication': 'http://doi.org/10.1088/2516-1075/ace0aa', 'source-data': 'https://doi.org/10.24435/materialscloud:3z-bk', 'other': None}
|
10.60732/7fd4eb34
|
3571344218256101704790531924041608848118404576899418781906127354160679924554809484715114194617920679676926345279332268726356108790604476034424321388947423
|
DS_ots0ul69q842_0
|
oxygen-vacancy_defects_in_Cu2O(111)__Dongfang-Iannuzzi-Al-Hamdani__DS_ots0ul69q842_0
|
Cu480O256
|
Cu15O8
|
A15B8
| [8,8,8,8,8,8,8,8,8,8,8,8,8,8,8,8,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,2(...TRUNCATED) |
[
"Cu",
"O"
] |
[
0.6521739130434783,
0.34782608695652173
] | 2 | 736 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
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[
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DFT-PBE+U+D3
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[
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oxygen-vacancy_defects_in_Cu2O(111)__Dongfang-Iannuzzi-Al-Hamdani__DS_ots0ul69q842_0
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oxygen-vacancy_defects_in_Cu2O(111)
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[
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[
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oxygen-vacancy_defects_in_Cu2O(111)__Dongfang-Iannuzzi-Al-Hamdani__DS_ots0ul69q842_0
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CP2K
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DFT-PBE+U+D3
| null |
[]
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MD_1016376232195520041103828
| 2025-04-16T19:40:09 | "287334027733757853275750009958968788609238302241781325609861724497447473447127649868038044214095518(...TRUNCATED) |
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CO_1021304044767228783701260
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oxygen-vacancy_defects_in_Cu2O(111)
|
[
"Nanchen Dongfang",
"Marcella Iannuzzi",
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] | "This dataset investigates the effect of defects, such as copper and oxygen vacancies, in cuprous ox(...TRUNCATED) |
[
"Cu",
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10.60732/7fd4eb34
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oxygen-vacancy_defects_in_Cu2O(111)__Dongfang-Iannuzzi-Al-Hamdani__DS_ots0ul69q842_0
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Cu480O256
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oxygen-vacancy_defects_in_Cu2O(111)
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[
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[
"Cu",
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[
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10.60732/7fd4eb34
| "357134421825610170479053192404160884811840457689941878190612735416067992455480948471511419461792067(...TRUNCATED) |
DS_ots0ul69q842_0
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oxygen-vacancy_defects_in_Cu2O(111)__Dongfang-Iannuzzi-Al-Hamdani__DS_ots0ul69q842_0
|
Cu480O255
|
Cu32O17
|
A32B17
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CP2K
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DFT-PBE+U+D3
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[]
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MD_1016376232195520041103828
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PO_3581453564109579785124010
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[
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[
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CO_1022065380444114243988075
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oxygen-vacancy_defects_in_Cu2O(111)
|
[
"Nanchen Dongfang",
"Marcella Iannuzzi",
"Yasmine Al-Hamdani"
] | "This dataset investigates the effect of defects, such as copper and oxygen vacancies, in cuprous ox(...TRUNCATED) |
[
"Cu",
"O"
] | 2 | 864 | 864 | 606,270 | 0 | 864 | 0 | 864 | 0 | 864 | -710,535.038201 | 18,038,081,436.84258 | 0 | 2024-01-19T15:14:07 |
[
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2024
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[
0.6530555693008065,
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CC-BY-4.0
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10.60732/7fd4eb34
| "357134421825610170479053192404160884811840457689941878190612735416067992455480948471511419461792067(...TRUNCATED) |
DS_ots0ul69q842_0
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oxygen-vacancy_defects_in_Cu2O(111)__Dongfang-Iannuzzi-Al-Hamdani__DS_ots0ul69q842_0
|
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
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_ots0ul69q842_0
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
Additional details stored in dataset columns prepended with "dataset_".
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
864
Number of atoms
606270
Elements included
Cu, O
Properties included
energy, atomic forces, cauchy stress
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