Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ben-Melech Stan, Gabriela | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2019-02-05T15:33:07Z | - |
| dc.date.available | 2019-02-05T15:33:07Z | - |
| dc.date.created | 2019-02-05T16:33:01.173+01:00 | - |
| dc.date.issued | 2019-02-05T16:33:01.173+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/193045 | - |
| dc.description | single S vacancy in a 5x5 supercell of MoS2 | - |
| dc.publisher | Technion Israel Institute of Technology | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-13 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | MoS2_5x5_S_vacancy | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-02-05T15:33:07Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Jul 30 2017 11:30:11) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -535.86388827 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | Mo25S49 | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | MoS2 - DOI: 10.19061/iochem-bd-6-13 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/193045
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