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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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| [
"Cu",
"O"
]
| [
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0.3460490463215259
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| 0 | 5984662184830497915379972384385634434851993716696396562588290061964422051380026025178197202167245380300314204225829311628138348834468687559980732711266241 | 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 | 12697775310847425923334874857913545459241848233901085099654297371518545001700974249430319286245716973158045559122294546523998247080991952623800951849316981 | PO_1269777531084742592333487 | null | null | null | [
"cu2o_ovac_1_d_pbeUd3-pos-1_38"
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| [
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| 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 | [
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| [
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| 2024 | [
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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 | 3571344218256101704790531924041608848118404576899418781906127354160679924554809484715114194617920679676926345279332268726356108790604476034424321388947423 | DS_ots0ul69q842_0 | oxygen-vacancy_defects_in_Cu2O(111)__Dongfang-Iannuzzi-Al-Hamdani__DS_ots0ul69q842_0 |
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false
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| 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} | 10.60732/7fd4eb34 | 3571344218256101704790531924041608848118404576899418781906127354160679924554809484715114194617920679676926345279332268726356108790604476034424321388947423 | DS_ots0ul69q842_0 | oxygen-vacancy_defects_in_Cu2O(111)__Dongfang-Iannuzzi-Al-Hamdani__DS_ots0ul69q842_0 |
Cu480O255 | Cu32O17 | A32B17 | [
8,
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| 0 | 5319278750241071594107374917783288494792290830549436821826406414339534056572147347654248216177192661754061264511481970625192715442155954646334875105534535 | 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 | 492031975743173182321760699779474594722247937485131760117298396052039561014701334310007140883740276866827017243238802259897220054156394580390349329157603 | PO_4920319757431731823217606 | null | null | null | [
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| [
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| 2025-02-27T19:43:39 | 10078027330564169624787835709838301923111000743273440839960496539602146389068022637822753078749558593088201808888040447704543356659146343026583609948166679 | CO_1007802733056416962478783 | oxygen-vacancy_defects_in_Cu2O(111) | [
"Nanchen Dongfang",
"Marcella Iannuzzi",
"Yasmine Al-Hamdani"
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| 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 | [
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| [
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| 2024 | [
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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 | 3571344218256101704790531924041608848118404576899418781906127354160679924554809484715114194617920679676926345279332268726356108790604476034424321388947423 | DS_ots0ul69q842_0 | oxygen-vacancy_defects_in_Cu2O(111)__Dongfang-Iannuzzi-Al-Hamdani__DS_ots0ul69q842_0 |
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| 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 | [
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| [[6.0361822872,3.5041770049,19.5930722734],[9.0783451208,8.7361766798,19.5850133825],[12.1238456667,(...TRUNCATED) | [
false,
false,
false
]
| [
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0
]
| 0 | "803066829015504324804101208398498487419530111111627005412364752494296954027055901049045008422695863(...TRUNCATED) | 1 | CP2K | DFT-PBE+U+D3 | null | [] | null | [] | null | null | null | -739,929.095719 | null | null | null | "{\"input\": {\"auxiliary-basis-set\": {\"O\": \"cFIT3\", \"Cu\": \"cFIT9\"}, \"energy-convergence\"(...TRUNCATED) | MD_1016376232195520041103828 | 2025-04-16T21:03:28 | "904508697945300135414718558388722140082848937563208719480554505925263665726103302235941835899437013(...TRUNCATED) | PO_9045086979453001354147185 | null | null | null | [
"cu2o_slab_8_pbeU2_0"
]
| [
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| "This dataset investigates the effect of defects, such as copper and oxygen vacancies, in cuprous ox(...TRUNCATED) | [
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Cu480O255 | Cu32O17 | A32B17 | [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) | [
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| 0 | "123047329327892014336821868527022874900030991059494223383902333126896996555130202178946778700880183(...TRUNCATED) | 1 | CP2K | DFT-PBE+U+D3 | null | [] | null | [] | null | null | null | -739,492.763922 | null | null | null | "{\"input\": {\"auxiliary-basis-set\": {\"O\": \"cFIT3\", \"Cu\": \"cFIT9\"}, \"energy-convergence\"(...TRUNCATED) | MD_1016376232195520041103828 | 2025-04-16T19:45:08 | "125866095872324985244182406036352477931964052022108431544973451059290725089696922111163572616972330(...TRUNCATED) | PO_1258660958723249852441824 | null | null | null | [
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| 2025-02-27T19:44:03 | "101052339521722343288349800864503704986378046679249245523665439614975421167378751673671917297975647(...TRUNCATED) | CO_1010523395217223432883498 | oxygen-vacancy_defects_in_Cu2O(111) | [
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| "This dataset investigates the effect of defects, such as copper and oxygen vacancies, in cuprous ox(...TRUNCATED) | [
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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) | [
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| 0 | "677544020297038909931109423874654144917341244713364342385859225159364671976367920824124868407716165(...TRUNCATED) | 1 | CP2K | DFT-PBE+U+D3 | null | [] | null | [] | null | null | null | -739,928.994797 | null | null | null | "{\"input\": {\"auxiliary-basis-set\": {\"O\": \"cFIT3\", \"Cu\": \"cFIT9\"}, \"energy-convergence\"(...TRUNCATED) | MD_1016376232195520041103828 | 2025-04-17T22:26:41 | "428381984777815486221592515847845829379409578694073627893300184184707601321247416973588824485529144(...TRUNCATED) | PO_4283819847778154862215925 | null | null | null | [
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| 2025-02-27T19:44:10 | "101263439025998331874447452203059429734157234817323874587215690121103061101006896652150536348310581(...TRUNCATED) | CO_1012634390259983318744474 | oxygen-vacancy_defects_in_Cu2O(111) | [
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| 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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Cu480O254 | Cu240O127 | A240B127 | [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) | [
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| 0 | "943766302361024753535975182940769359046899472629689501763966938998224239993577086142417469037571503(...TRUNCATED) | 1 | CP2K | DFT-PBE+U+D3 | null | [] | null | [] | null | null | null | -739,056.516872 | null | null | null | "{\"input\": {\"auxiliary-basis-set\": {\"O\": \"cFIT3\", \"Cu\": \"cFIT9\"}, \"energy-convergence\"(...TRUNCATED) | MD_1016376232195520041103828 | 2025-04-16T19:40:09 | "287334027733757853275750009958968788609238302241781325609861724497447473447127649868038044214095518(...TRUNCATED) | PO_2873340277337578532757500 | null | null | null | [
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| 2025-02-27T19:43:35 | "102130404476722878370126018816798144257850096835953824643846445982154838594048572437006449386481489(...TRUNCATED) | CO_1021304044767228783701260 | oxygen-vacancy_defects_in_Cu2O(111) | [
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| "This dataset investigates the effect of defects, such as copper and oxygen vacancies, in cuprous ox(...TRUNCATED) | [
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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) | [
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| 2025-02-27T19:43:06 | "102194203429309886367184800117656272590967020891814382351263644262454870254965228404238061839540015(...TRUNCATED) | CO_1021942034293098863671848 | oxygen-vacancy_defects_in_Cu2O(111) | [
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| "This dataset investigates the effect of defects, such as copper and oxygen vacancies, in cuprous ox(...TRUNCATED) | [
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| 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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Cu480O255 | Cu32O17 | A32B17 | [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) | [
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| 0 | "686353620506051130971993583401968676131045613177610947037716399297572439053308134086654537554468565(...TRUNCATED) | 1 | CP2K | DFT-PBE+U+D3 | null | [] | null | [] | null | null | null | -739,490.523649 | null | null | null | "{\"input\": {\"auxiliary-basis-set\": {\"O\": \"cFIT3\", \"Cu\": \"cFIT9\"}, \"energy-convergence\"(...TRUNCATED) | MD_1016376232195520041103828 | 2025-04-17T01:56:50 | "358145356410957978512401064569553801882275291999983820591767669706119994977128959876628834508412578(...TRUNCATED) | PO_3581453564109579785124010 | null | null | null | [
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| 2025-02-27T19:43:42 | "102206538044411424398807567276117622777874110217706163188029137458369536299804915532315982970745789(...TRUNCATED) | CO_1022065380444114243988075 | 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) | [
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| 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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End of preview. Expand
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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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