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string | configuration_metadata_path
string | hash
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DS_paehju6qhaym_0
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Si64
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Si
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A
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data/MD/1661/MD_5577206721215149207031661.json
|
data/MD/9826/MD_1129643401849015289939826.json
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{"kinetic-energy": 0.080415, "temperature": 9.87, "hash": "11296434018490152899398266338884868675794855186509856421263876834650819657362405163730342916611296672856012829571620030597821805995000026989724106774402395", "id": "MD_1129643401849015289939826"}
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PO_4918756702197499733105041
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| 2025-04-16T20:40:07
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DS_paehju6qhaym_0
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VASP
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DFT-PBE
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data/MD/1661/MD_5577206721215149207031661.json
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data/MD/6745/MD_3869193814367450516756745.json
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DS_paehju6qhaym_0
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VASP
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DFT-PBE
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data/MD/3909/MD_3104978298140980494163909.json
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DS_paehju6qhaym_0
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VASP
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Si64
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Si
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A
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[
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data/MD/1661/MD_5577206721215149207031661.json
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data/MD/7847/MD_2319420627482799823287847.json
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| 2025-04-16T18:28:12
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DS_paehju6qhaym_0
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VASP
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DFT-PBE
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data/MD/1661/MD_5577206721215149207031661.json
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data/MD/8656/MD_1319936086274512818138656.json
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DS_paehju6qhaym_0
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VASP
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DFT-PBE
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| 2025-04-16T21:22:14
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DS_paehju6qhaym_0
| 1
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VASP
|
DFT-PBE
| -364.824424
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[] | null | null | null | null | null | null | 3.168113
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true,
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Si64
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Si
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A
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[
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data/MD/1661/MD_5577206721215149207031661.json
|
data/MD/5437/MD_3642449804373264242445437.json
| null |
{"kinetic-energy": 17.405772, "temperature": 2137.4, "hash": "3642449804373264242445437238450809782530828868842601188830737481698882162375009421888888056720958055454626195147961173664420381032411088919673289149758449", "id": "MD_3642449804373264242445437"}
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PO_4961858547811583431036011
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| 2025-04-16T17:55:33
|
DS_paehju6qhaym_0
| 1
|
VASP
|
DFT-PBE
| -359.151586
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[] | null | null | null | null | null | null | 2.293354
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A
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data/MD/1661/MD_5577206721215149207031661.json
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data/MD/1266/MD_1137770894854761376781266.json
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DS_paehju6qhaym_0
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VASP
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DFT-PBE
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PO_4976901446318141877366978
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| 2025-04-16T21:38:17
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DS_paehju6qhaym_0
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VASP
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DFT-PBE
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Si64
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Si
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A
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data/MD/1661/MD_5577206721215149207031661.json
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data/MD/8488/MD_2253202888170521825698488.json
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PO_4444188790733321915213850
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| 2025-04-16T17:32:46
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DS_paehju6qhaym_0
| 1
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VASP
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DFT-PBE
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data/MD/2744/MD_8072560419051048142132744.json
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DS_paehju6qhaym_0
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Si64
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A
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data/MD/1661/MD_5577206721215149207031661.json
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data/MD/0805/MD_5582692710912196603630805.json
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PO_4461228964922185365470884
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| 2025-04-16T20:11:35
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DS_paehju6qhaym_0
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VASP
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DFT-PBE
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| 2025-04-16T16:05:18
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DS_paehju6qhaym_0
| 1
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VASP
|
DFT-PBE
| 559.832293
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[] | null | null | null | null | null | null | 2.061762
| 0.628694
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Si64
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Si
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A
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[
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data/MD/1661/MD_5577206721215149207031661.json
|
data/MD/1513/MD_1115354642855228903011513.json
| null |
{"kinetic-energy": 3.889885, "temperature": 477.67, "hash": "1115354642855228903011513750641502795297816757271596023286163726439129673044957634884822363838355640516152499136985509948722522800325910018143271992554087", "id": "MD_1115354642855228903011513"}
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PO_1013536266304952977278172
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| 2025-04-16T18:08:14
|
DS_paehju6qhaym_0
| 1
|
VASP
|
DFT-PBE
| -364.803818
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data/MD/1661/MD_5577206721215149207031661.json
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DS_paehju6qhaym_0
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DFT-PBE
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data/MD/1661/MD_5577206721215149207031661.json
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data/MD/8030/MD_3485416872154637225828030.json
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DS_paehju6qhaym_0
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Si64
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Si
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A
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[
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data/MD/1661/MD_5577206721215149207031661.json
|
data/MD/1472/MD_8693304532435709715951472.json
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PO_4494598303407115340480601
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| 2025-04-16T17:54:01
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DS_paehju6qhaym_0
| 1
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VASP
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DFT-PBE
| -364.807051
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[
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data/MD/1661/MD_5577206721215149207031661.json
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DS_paehju6qhaym_0
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VASP
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DFT-PBE
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Si64
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Si
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A
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[
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data/MD/1661/MD_5577206721215149207031661.json
|
data/MD/6664/MD_1113551869556382060236664.json
| null |
{"kinetic-energy": 0.650283, "temperature": 79.85, "hash": "11135518695563820602366642266727536605721697422900013712267274238791971317600952221824054922680025115483530419876580618959403789387613402758675829415854056", "id": "MD_1113551869556382060236664"}
|
{"input": {"encut": {"value": 300, "units": "eV"}}, "hash": "5577206721215149207031661852369520766119263059841127061775884488621111765052869295818306154415579559398690560195695897270029554372419960552556998045628452", "id": "MD_5577206721215149207031661"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Cubuk, E. D., Malone, B. D., Onat, B., Waterland, A., and Kaxiras, E. Si JCP 2017. ColabFit, 2023. https://doi.org/10.60732/68b1a5ad
Cite this dataset
Cubuk, E. D., Malone, B. D., Onat, B., Waterland, A., and Kaxiras, E. Si JCP 2017. ColabFit, 2023. https://doi.org/10.60732/68b1a5adThis 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_paehju6qhaym_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Si JCP 2017
Description
A dataset of 64-atom silicon configurations in four phases: cubic-diamond, (beta)-tin, R8, and liquid. MD simulations are run at 300, 600 and 900 K for solid phases; up to 2500 K for the L phase. All relaxations performed at zero pressure. Additional configurations prepared by random distortion of crystal structures. VASP was used with a PAW pseudopotential and PBE exchange correlation. k-point mesh was optimized for energy convergence of 0.5 meV/atom and stress convergence of 0.1 kbar. The plane wave energy cutoff was set to 300 eV. To reduce the correlation between data points MD, data were thinned by using one of every 100 consecutive structures from the MD simulations at 300 K and one of every 20 structures from higher temperature MD simulations.
Dataset authors
Ekin D. Cubuk, Brad D. Malone, Berk Onat, Amos Waterland, Efthimios Kaxiras
Publication
https://doi.org/10.1063/1.4990503
Original data link
https://doi.org/10.1063/1.4990503
License
CC-BY-4.0
Number of unique molecular configurations
1110
Number of atoms
71040
Elements included
Si
Properties included
energy, atomic forces
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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