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_1000878682602658085851965
|
10008786826026580858519653324696817974758720485884231228843013764190813822937435683240959442866806764339587220349779637230795921343149287262780736167278797
| 2025-04-17T17:35:57
|
DS_agiti2oe5bqb_0
| 1
|
VASP
|
DFT-PBE
| -677.769687
|
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data/MD/5165/MD_7964639482890510039065165.json
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PO_1000805849542579558476041
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DS_agiti2oe5bqb_0
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VASP
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Cu23Zn9
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Cu23Zn9
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A23B9
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[
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data/MD/5165/MD_7964639482890510039065165.json
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PO_1000804238601244622509586
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| 2025-04-16T17:06:25
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DS_agiti2oe5bqb_0
| 1
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VASP
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DFT-PBE
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Cu8Zn22
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Cu4Zn11
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A11B4
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data/MD/5165/MD_7964639482890510039065165.json
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PO_1000837061776353302102020
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| 2025-04-16T21:12:08
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DS_agiti2oe5bqb_0
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VASP
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DFT-PBE
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CO_8402857882679305068567838
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Cu24Zn12
|
Cu2Zn
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A2B
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PO_1000927673937288118984628
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| 2025-04-17T17:45:49
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DS_agiti2oe5bqb_0
| 1
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VASP
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DFT-PBE
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data/MD/5165/MD_7964639482890510039065165.json
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DS_agiti2oe5bqb_0
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VASP
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DS_agiti2oe5bqb_0
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Cu96
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Cu
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A
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[
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[
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data/MD/5165/MD_7964639482890510039065165.json
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PO_1000959822348833792142920
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| 2025-04-16T20:34:36
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DS_agiti2oe5bqb_0
| 1
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 0.643662
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Cu25Zn3
|
Cu25Zn3
|
A25B3
|
[
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"Zn"
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[
0.8928571428571429,
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| 2
| 3
|
[
1,
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1
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[
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data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
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PO_1000963391771831304537989
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| 2025-04-16T21:56:50
|
DS_agiti2oe5bqb_0
| 1
|
VASP
|
DFT-PBE
| -104.640604
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[] | null | null | null | null | null | null | 2.207237
| 0.999562
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CO_9426650557435571526156435
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[
true,
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true
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Cu31Zn
|
Cu31Zn
|
A31B
|
[
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[
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
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PO_1001007501441228855553534
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| 2025-04-16T16:33:01
|
DS_agiti2oe5bqb_0
| 1
|
VASP
|
DFT-PBE
| -343.562107
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Cu
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A
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data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
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PO_1001012122685214885373734
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| 2025-04-16T18:07:29
|
DS_agiti2oe5bqb_0
| 1
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VASP
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DFT-PBE
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DS_agiti2oe5bqb_0
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VASP
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Cu170Zn32
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Cu85Zn16
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A85B16
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[
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data/MD/5165/MD_7964639482890510039065165.json
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PO_1001103592539687870892031
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DS_agiti2oe5bqb_0
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 3.934488
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CO_7487594817189627536430941
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Cu16Zn14
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Cu8Zn7
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A8B7
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[
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data/MD/5165/MD_7964639482890510039065165.json
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PO_1001101976578448604783360
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| 2025-04-17T18:37:27
|
DS_agiti2oe5bqb_0
| 1
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VASP
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DFT-PBE
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CO_3168409202771802523665944
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Cu32
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Cu
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A
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[
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1
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[
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data/MD/5165/MD_7964639482890510039065165.json
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PO_1001198667143924831047757
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| 2025-04-17T18:48:22
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DS_agiti2oe5bqb_0
| 1
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 2.708243
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CO_1080913535658875195217217
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true,
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true
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Cu13Zn15
|
Cu13Zn15
|
A15B13
|
[
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"Zn"
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[
0.4642857142857143,
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30
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| 2
| 3
|
[
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1
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[
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data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
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PO_1001157545840655460807959
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| 2025-04-16T21:13:40
|
DS_agiti2oe5bqb_0
| 1
|
VASP
|
DFT-PBE
| -107.901963
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CO_4383043322245120926938052
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[
true,
true,
true
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Cu28Zn8
|
Cu7Zn2
|
A7B2
|
[
"Cu",
"Zn"
] |
[
0.7777777777777778,
0.2222222222222222
] |
[
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,
30,
30,
30,
30,
30,
30,
30,
30
] | 36
| 2
| 3
|
[
1,
1,
1
] |
[
"alpha-brass-nanoparticles"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1001206691404257889929850
|
10012066914042578899298505144857859035719487216976455911023736978352876509507417611323851326578470881607157483886234445005833336243940077764800814985798553
| 2025-04-16T15:42:56
|
DS_agiti2oe5bqb_0
| 1
|
VASP
|
DFT-PBE
| -669.011361
|
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[
true,
true,
true
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Cu202Zn18
|
Cu101Zn9
|
A101B9
|
[
"Cu",
"Zn"
] |
[
0.9181818181818182,
0.08181818181818182
] |
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| 2
| 3
|
[
1,
1,
1
] |
[
"alpha-brass-nanoparticles"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
End of preview. Expand
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Cite this dataset
Weinreich, J., Römer, A., Paleico, M. L., and Behler, J. alpha brass nanoparticles. ColabFit, 2023. https://doi.org/10.60732/f127f7e7
Cite this dataset
Weinreich, J., Römer, A., Paleico, M. L., and Behler, J. alpha brass nanoparticles. ColabFit, 2023. https://doi.org/10.60732/f127f7e7This 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_agiti2oe5bqb_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
alpha brass nanoparticles
Description
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
Dataset authors
Jan Weinreich, Anton Römer, Martín Leandro Paleico, Jörg Behler
Publication
https://doi.org/10.1021/acs.jpcc.1c02314
Original data link
https://doi.org/10.24435/materialscloud:94-aq
License
CC-BY-4.0
Number of unique molecular configurations
53475
Number of atoms
2951436
Elements included
Cu, Zn
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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