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Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bruix, Albert | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-12-27T21:27:10Z | - |
| dc.date.available | 2023-12-27T21:27:10Z | - |
| dc.date.created | 2023-12-27T22:27:07.922+01:00 | - |
| dc.date.issued | 2023-12-27T22:27:07.922+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/315229 | - |
| dc.description | Figure2_Zr_cn_12_ab_bond_6_index_106_relax_-2269.929 | - |
| dc.publisher | Universitat de Barcelona | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | monte carlo | - |
| dc.subject | Ni | - |
| dc.subject | dft | - |
| dc.subject | alloys | - |
| dc.subject | nanoalloys | - |
| dc.subject | Pt | - |
| dc.subject | Zr | - |
| dc.subject | Nanoparticles | - |
| dc.subject | oxygen reduction reaction | - |
| dc.subject | global optimization | - |
| dc.title | Figure2_Zr_cn_12_ab_bond_6_index_106_relax_-2269_929 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-12-27T21:27:09Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -2269.92913573 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | Ni100Pt304Zr | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | PtNiZr_trimetallic_NP - DOI: 10.19061/iochem-bd-6-325 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/315229
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