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 | 10017490570391085947421537267388318062504143773382684456584137699595953922966016210137632060300089146449621808645041124885270606011037064145798205741368246 | 2025-04-16T19:57:47 | DS_ots0ul69q842_0 | 1 | CP2K | DFT-PBE+U+D3 | -739,492.530804 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4188782267444637905293885 | 4188782267444637905293885306004710321588460706374338229653863676421564122533257457036554786978047077345500208212223896863513267219882583964886679250984423 | 12858113400829489967770348894455459918999582591092256072655319003693732622706746216760393877815057410590388992659567912884464696675813812861473427067207045 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
6.0327577964,
3.4787887266,
19.5604678102
],
[
9.0751046361,
8.7306862497,
19.5965207999
],
[
12.1438946064,
13.9474020737,
19.5938347414
],
[
15.1236924311,
19.2130540972,
19.5349067516
],
[
12.1043399794,
3.5425154297,
19.5993261006
]... | [
false,
false,
false
] | Cu480O255 | Cu32O17 | A32B17 | [
"Cu",
"O"
] | [
0.6530612244897959,
0.3469387755102041
] | [
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,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29... | 735 | 2 | 0 | [
0,
0,
0
] | [
"cu2o_ovac_1_pbeU2_re-pos-1_12"
] | null | 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": "10163762321955200411038283034... |
PO_4906796023506812879288148 | 4906796023506812879288148062600315888714571244011129942466969611058950205502876487214159732366903866326885491466628734856208874871128617421343818653247375 | 2025-04-16T17:52:43 | DS_ots0ul69q842_0 | 1 | CP2K | DFT-PBE+U+D3 | -739,492.826523 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9765785447464262759929155 | 9765785447464262759929155261371093566097752259558622346957118483031174600549012038614190454342515997750029362022910867334242304337625518566896521307441721 | 763620212724937936148003791216429148013847581777745866697175785292140706467577167352720047888551520036435427860851611553369656391739423557477044397855556 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
6.0489421808,
3.5217612252,
19.6016111708
],
[
9.0916830716,
8.7501717057,
19.5849153629
],
[
12.1478804114,
13.9438873377,
19.5881698334
],
[
15.1380793092,
19.2035717232,
19.5923646199
],
[
12.1069039206,
3.5342119643,
19.5957043886
]... | [
false,
false,
false
] | Cu480O255 | Cu32O17 | A32B17 | [
"Cu",
"O"
] | [
0.6530612244897959,
0.3469387755102041
] | [
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,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29... | 735 | 2 | 0 | [
0,
0,
0
] | [
"cu2o_ovac_2_pbeU2_re-pos-1_50"
] | null | 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": "10163762321955200411038283034... |
PO_1000985371897238337049557 | 10009853718972383370495574063919242442615270862476962959274432422438347822443847513358847322802993649041807917404065102873420931938157822201900352305719397 | 2025-04-16T20:19:21 | DS_ots0ul69q842_0 | 1 | CP2K | DFT-PBE+U+D3 | -739,492.723936 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9842705866872346531920658 | 9842705866872346531920658793615115184691243736283871194135853949348286573772062518825414965880263583618386878137392225437767700721999320459545842357495173 | 9147665586218524713388635997115393734453004862999902778221840602901554928603339307602509314231774318291943774418372443948046241015439340110606933848467260 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
6.0358037587,
3.4819209552,
19.6225137693
],
[
9.0748670101,
8.7423297045,
19.5830278478
],
[
12.1512706997,
13.9505456701,
19.585325227
],
[
15.1110650537,
19.2212170313,
19.5905398296
],
[
12.1020999854,
3.5382143058,
19.5982262914
],... | [
false,
false,
false
] | Cu480O255 | Cu32O17 | A32B17 | [
"Cu",
"O"
] | [
0.6530612244897959,
0.3469387755102041
] | [
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,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29... | 735 | 2 | 0 | [
0,
0,
0
] | [
"cu2o_ovac_1_pbeU2_re-pos-1_102"
] | null | 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": "10163762321955200411038283034... |
PO_4920319757431731823217606 | 492031975743173182321760699779474594722247937485131760117298396052039561014701334310007140883740276866827017243238802259897220054156394580390349329157603 | 2025-04-16T21:27:46 | DS_ots0ul69q842_0 | 1 | CP2K | DFT-PBE+U+D3 | -739,492.730963 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1007802733056416962478783 | 10078027330564169624787835709838301923111000743273440839960496539602146389068022637822753078749558593088201808888040447704543356659146343026583609948166679 | 5319278750241071594107374917783288494792290830549436821826406414339534056572147347654248216177192661754061264511481970625192715442155954646334875105534535 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
6.0319549588,
3.4951736388,
19.5157893666
],
[
9.1101876669,
8.7239662507,
19.5900764838
],
[
12.135234444,
13.9376977773,
19.5922311912
],
[
15.1450111583,
19.1918917162,
19.519420013
],
[
12.0957868119,
3.5419650863,
19.5884984511
],
... | [
false,
false,
false
] | Cu480O255 | Cu32O17 | A32B17 | [
"Cu",
"O"
] | [
0.6530612244897959,
0.3469387755102041
] | [
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,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29... | 735 | 2 | 0 | [
0,
0,
0
] | [
"cu2o_ovac_4_pbeU2_re-pos-1_11"
] | null | 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": "10163762321955200411038283034... |
PO_4926823588377350990503055 | 4926823588377350990503055179199393387412736049518941209076800499551520515055796644645761630484655424727226436051385764425277221148342537861065214762072836 | 2025-04-16T21:28:46 | DS_ots0ul69q842_0 | 1 | CP2K | DFT-PBE+U+D3 | -740,043.263773 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9716793298986021482750932 | 9716793298986021482750932537963178553022300644738602967140595339400072735741330377280685618069874989779677156377854395383821019603977542780999892372399307 | 144348385223184189662293622210373203111024158903295464506355378893552151687346303190670418844687641947710110077478875024367247614575035042174168502414636 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
6.0418447321,
3.485657073,
19.5216544211
],
[
9.0860167874,
8.7369148566,
19.5206950482
],
[
12.13947145,
13.9370458755,
19.5800422702
],
[
15.1275264778,
19.2197927325,
19.5216656768
],
[
12.1088198285,
3.5576944629,
19.5876526972
],
... | [
false,
false,
false
] | Cu480O256 | Cu15O8 | A15B8 | [
"Cu",
"O"
] | [
0.6521739130434783,
0.34782608695652173
] | [
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,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29... | 736 | 2 | 0 | [
0,
0,
0
] | [
"cu2o_slab_8_re-pos-1_52"
] | null | 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": "10163762321955200411038283034... |
PO_1006376733331606740094833 | 10063767333316067400948336923186143363874961278833857348048378213898795957106307206504102611214232279271653143880292929761601404317459467549056497061972984 | 2025-04-16T22:03:29 | DS_ots0ul69q842_0 | 1 | CP2K | DFT-PBE+U+D3 | -868.646267 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8840762251279228874485730 | 8840762251279228874485730051469586235697739628854635161432519850194957378131511855095056063312585447092474163097185639221260496258884636920280131846642515 | 2533685980602281080679330121524361430212970290389952232009185699468955301432894222184553031341390526654328893449035523225867490394189238431230709022943713 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
10.4891864951,
8.0376057493,
10.022889007
],
[
10.2867182504,
8.0349276553,
8.8085283825
]
] | [
false,
false,
false
] | O2 | O | A | [
"O"
] | [
1
] | [
8,
8
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"o2_gas_pbeU2_re-pos-1_5"
] | null | 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": "10163762321955200411038283034... |
PO_4947327000545207109786694 | "494732700054520710978669458936332593209194998697662911699132553860582145453903845325763598310689392(...TRUNCATED) | 2025-04-16T18:55:10 | DS_ots0ul69q842_0 | 1 | CP2K | DFT-PBE+U+D3 | -739,492.724218 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4606669745479452680142135 | "460666974547945268014213535715862348635775762648878740388267095520785689526057928328697284130755082(...TRUNCATED) | "354126989931862664462208394853839765468172264261038214194916788841296979450379479171212875261600091(...TRUNCATED) | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [[6.0356680577,3.4817891178,19.6231998805],[9.0748457817,8.7423255504,19.5828626815],[12.1511112217,(...TRUNCATED) | [
false,
false,
false
] | Cu480O255 | Cu32O17 | A32B17 | [
"Cu",
"O"
] | [
0.6530612244897959,
0.3469387755102041
] | [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) | 735 | 2 | 0 | [
0,
0,
0
] | [
"cu2o_ovac_1_pbeU2_re-pos-1_93"
] | null | data/MD/3828/MD_1016376232195520041103828.json | null | null | null | "{\"input\": {\"auxiliary-basis-set\": {\"O\": \"cFIT3\", \"Cu\": \"cFIT9\"}, \"energy-convergence\"(...TRUNCATED) |
PO_1004543430133246813525463 | "100454343013324681352546337301245038735394870716718276646037941739033805858448148527662887438607818(...TRUNCATED) | 2025-04-16T18:34:51 | DS_ots0ul69q842_0 | 1 | CP2K | DFT-PBE+U+D3 | -739,928.993062 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6146895007598449914852231 | "614689500759844991485223151033575229719221487200656335558519788745657645090846032997557006144155831(...TRUNCATED) | "215387932977013994335687495690733343495956622479725508427971495320874945550402809248023041429083565(...TRUNCATED) | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [[6.0458436074,3.4955566785,19.5878250924],[9.0752624289,8.7403612556,19.5793435663],[12.149729751,1(...TRUNCATED) | [
false,
false,
false
] | Cu480O256 | Cu15O8 | A15B8 | [
"Cu",
"O"
] | [
0.6521739130434783,
0.34782608695652173
] | [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) | 736 | 2 | 0 | [
0,
0,
0
] | [
"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 | "100705539015744887982463619512430043838582035478350476849927377124038085358039739557121157018189036(...TRUNCATED) | 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) | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [[6.0482247997,3.5253852663,19.6141889442],[9.089165842,8.7526240864,19.5813395926],[12.1424897839,1(...TRUNCATED) | [
false,
false,
false
] | Cu480O255 | Cu32O17 | A32B17 | [
"Cu",
"O"
] | [
0.6530612244897959,
0.3469387755102041
] | [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) | 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) | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [[1.0834299091,1.083484028,3.2236393154],[3.2238312031,1.0832948994,1.0833165439],[1.08342555,3.2239(...TRUNCATED) | [
false,
false,
false
] | Cu108O54 | Cu2O | A2B | [
"Cu",
"O"
] | [
0.6666666666666666,
0.3333333333333333
] | [29,29,29,29,8,8,29,29,29,29,8,8,29,29,29,29,8,8,29,29,29,29,8,8,29,29,29,29,8,8,29,29,29,29,8,8,29,(...TRUNCATED) | 162 | 2 | 0 | [
0,
0,
0
] | [
"cu2o_bulk_3_re-pos-1_3"
] | 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
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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:
- Downloads last month
- 4