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
sequence | atomization_energy
float64 | cauchy_stress
sequence | 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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| null | null | null | -206.5032 | null | 0.802422 | 2.657066 | {"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"} | MD_1077958430222873459301172 | 2024-08-16T14:12:36 | 3685745158115108471289199225330412753069984657588457072993476679714781307549001875703014861199721495942205319691629249694517354820343586981366333228823136 | PO_3685745158115108471289199 | null | null | null | [
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| 2023-12-02T06:10:50 | 10002985939744393058582480458621664538179382506741661647191962179418798552303910886933358215729031850315468919347352406839971781477997423955161566908315484 | CO_1000298593974439305858248 | REANN_CO2_Ni100 | [
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"Bin Jiang"
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| Approximately 9,850 configurations of CO2 with a movable Ni(100) surface. | [
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| 3 | 9,850 | 9,850 | 384,150 | 0 | 9,850 | 0 | 9,850 | 0 | 9,850 | -206.204382 | 0.186381 | 0 | 2023-12-02T01:12:08 | [
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| null | null | null | -206.10481 | null | 1.023764 | 2.891173 | {"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"} | MD_1077958430222873459301172 | 2024-08-16T14:12:46 | 6553610017927542993767963950760538642694272838680377392432656715653228730092915224669920973104678623671910853972948922011636697999910410935753129571409775 | PO_6553610017927542993767963 | null | null | null | [
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| [
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| 2023-12-02T06:10:50 | 10014978094700917732553657203237496412920947110673943729520286855811891227048132890322592157004317893559495341734978651603648572648151947788415990856602235 | CO_1001497809470091773255365 | REANN_CO2_Ni100 | [
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"Junfan Xia",
"Bin Jiang"
]
| Approximately 9,850 configurations of CO2 with a movable Ni(100) surface. | [
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"O"
]
| 3 | 9,850 | 9,850 | 384,150 | 0 | 9,850 | 0 | 9,850 | 0 | 9,850 | -206.204382 | 0.186381 | 0 | 2023-12-02T01:12:08 | [
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| MIT | {'source-publication': 'https://doi.org/10.1021/acs.jpclett.9b00085', 'source-data': 'https://github.com/zhangylch/REANN', 'other': None} | 10.60732/b44e9fd6 | 6719394028728208978377497269619155510371926409733051376811677894298085236254307152542031021969467005215621578003045401122377455787285233713004908277413814 | DS_s818rozdb6x6_0 | REANN_CO2_Ni100__Zhang-Xia-Jiang__DS_s818rozdb6x6_0 |
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| null | null | null | -206.34855 | null | 0.825529 | 1.96015 | {"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"} | MD_1077958430222873459301172 | 2024-08-16T14:59:34 | 4040652681366495378372713819379493439746335517420668476197502126055017473103393448698196520185495929086731074354537968757867368693818172470612332580197959 | PO_4040652681366495378372713 | null | null | null | [
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| Approximately 9,850 configurations of CO2 with a movable Ni(100) surface. | [
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| null | null | null | -206.17185 | null | 0.820843 | 2.595135 | {"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"} | MD_1077958430222873459301172 | 2024-08-16T14:14:38 | 1625880487596678207138955367223792465186282032733012154860333538856906402266174688366569947352182097162358331125899888476369753374363387289226819106908889 | PO_1625880487596678207138955 | null | null | null | [
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| Approximately 9,850 configurations of CO2 with a movable Ni(100) surface. | [
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| null | null | null | -205.45201 | null | 0.897006 | 1.907443 | {"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"} | MD_1077958430222873459301172 | 2024-08-16T14:49:14 | 11213882257681798800984995406162873095669197118536989239392208435122508094647837491134000427641806008516688903537703811281722963516264569309176830589977963 | PO_1121388225768179880098499 | null | null | null | [
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| 2023-12-02T06:10:50 | 10039526562159020289966497512910301849231250875679354504357629489751124167886249874682966811982472940569831619281645127240515241587978229026453021704434836 | CO_1003952656215902028996649 | REANN_CO2_Ni100 | [
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"Bin Jiang"
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| Approximately 9,850 configurations of CO2 with a movable Ni(100) surface. | [
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| 3 | 9,850 | 9,850 | 384,150 | 0 | 9,850 | 0 | 9,850 | 0 | 9,850 | -206.204382 | 0.186381 | 0 | 2023-12-02T01:12:08 | [
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| Approximately 9,850 configurations of CO2 with a movable Ni(100) surface. | [
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| null | null | null | -206.25501 | null | 0.898416 | 2.146293 | {"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"} | MD_1077958430222873459301172 | 2024-08-16T14:48:42 | 3799904286792171002294820811687239312157480390474448817013219608554425919042750772001388316257038466710800898304477750672667103149716539608505727663946182 | PO_3799904286792171002294820 | null | null | null | [
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| 2023-12-02T06:10:50 | 10070495977711639862730384144765579695315514020111910750995786696096256237235919033203071249462436615373848142712993547205158596775135832150924320767687600 | CO_1007049597771163986273038 | REANN_CO2_Ni100 | [
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"Bin Jiang"
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| Approximately 9,850 configurations of CO2 with a movable Ni(100) surface. | [
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| 3 | 9,850 | 9,850 | 384,150 | 0 | 9,850 | 0 | 9,850 | 0 | 9,850 | -206.204382 | 0.186381 | 0 | 2023-12-02T01:12:08 | [
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| null | null | null | -205.94774 | null | 0.783415 | 1.928162 | {"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"} | MD_1077958430222873459301172 | 2024-08-16T14:49:43 | 6177792569287340256075536607714305917656413652760333319237683735414910339269128252431903848527353212194621460565895363770562077550558192480133192025330679 | PO_6177792569287340256075536 | null | null | null | [
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| [
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| 2023-12-02T06:10:50 | 10074557639297288857349425698112267368050872415957238421908343168267535851537754375231399407066296770815876417856625452780921222429038528686563871044715643 | CO_1007455763929728885734942 | REANN_CO2_Ni100 | [
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"Junfan Xia",
"Bin Jiang"
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| Approximately 9,850 configurations of CO2 with a movable Ni(100) surface. | [
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| 3 | 9,850 | 9,850 | 384,150 | 0 | 9,850 | 0 | 9,850 | 0 | 9,850 | -206.204382 | 0.186381 | 0 | 2023-12-02T01:12:08 | [
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| Approximately 9,850 configurations of CO2 with a movable Ni(100) surface. | [
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| null | null | null | -206.21879 | null | 0.895578 | 2.469124 | {"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"} | MD_1077958430222873459301172 | 2024-08-16T15:02:54 | 6987718671425855857301656468707184283729237520690959029841246132430181832612413197686283050409244095075993219421805990250892770237093387436730877869094507 | PO_6987718671425855857301656 | null | null | null | [
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| 2023-12-02T06:10:50 | 10088338371063765185823805765100049734995014326273393658505079786869293010206127904391803772415956291254620127682290734115901632113142093934451435221324620 | CO_1008833837106376518582380 | REANN_CO2_Ni100 | [
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| Approximately 9,850 configurations of CO2 with a movable Ni(100) surface. | [
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| 3 | 9,850 | 9,850 | 384,150 | 0 | 9,850 | 0 | 9,850 | 0 | 9,850 | -206.204382 | 0.186381 | 0 | 2023-12-02T01:12:08 | [
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| null | null | null | -206.30358 | null | 0.788948 | 2.498818 | {"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"} | MD_1077958430222873459301172 | 2024-08-16T14:55:52 | 4701229164981795613050533452571792473694487595807693458338446265010850241120841262360594673224741309179382802357222824711531495522364890035881280462797096 | PO_4701229164981795613050533 | null | null | null | [
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| null | []
| null | null | null | -205.82782 | null | 0.943537 | 4.562675 | {"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"} | MD_1077958430222873459301172 | 2024-08-16T14:52:57 | 6431210450582192882007702002828878733044202110262962006765011457147780124944978881213193121988922710688818925574699685876639727834710705391772728454126637 | PO_6431210450582192882007702 | null | null | null | [
"co2_Ni100_train_6417"
]
| [
"DS_s818rozdb6x6_0"
]
| 2023-12-02T06:10:50 | 10119143114811314473530942487951187285969722994675064372418902947873381707024531487269740685491288019814534884289919017067962700711995484679535838943549928 | CO_1011914311481131447353094 | REANN_CO2_Ni100 | [
"Yaolong Zhang",
"Junfan Xia",
"Bin Jiang"
]
| Approximately 9,850 configurations of CO2 with a movable Ni(100) surface. | [
"C",
"Ni",
"O"
]
| 3 | 9,850 | 9,850 | 384,150 | 0 | 9,850 | 0 | 9,850 | 0 | 9,850 | -206.204382 | 0.186381 | 0 | 2023-12-02T01:12:08 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
]
| MIT | {'source-publication': 'https://doi.org/10.1021/acs.jpclett.9b00085', 'source-data': 'https://github.com/zhangylch/REANN', 'other': None} | 10.60732/b44e9fd6 | 6719394028728208978377497269619155510371926409733051376811677894298085236254307152542031021969467005215621578003045401122377455787285233713004908277413814 | DS_s818rozdb6x6_0 | REANN_CO2_Ni100__Zhang-Xia-Jiang__DS_s818rozdb6x6_0 |
End of preview. Expand
in Data Studio
Dataset
REANN CO2 Ni100
Description
Approximately 9,850 configurations of CO2 with a movable Ni(100) surface.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Yaolong Zhang, Junfan Xia, Bin Jiang
Publication
https://doi.org/10.1021/acs.jpclett.9b00085
Original data link
https://github.com/zhangylch/REANN
License
MIT
Number of unique molecular configurations
9850
Number of atoms
384150
Elements included
C, Ni, O
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Zhang, Y., Xia, J., and Jiang, B. REANN CO2 Ni100. ColabFit, 2023. https://doi.org/10.60732/b44e9fd6
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