Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Amaya Suárez, Javier | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2019-10-07T11:01:32Z | - |
| dc.date.available | 2019-10-07T11:01:32Z | - |
| dc.date.created | 2019-10-07T13:01:29.699+02:00 | - |
| dc.date.issued | 2019-10-07T13:01:29.699+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/194021 | - |
| dc.description | HgF2(100)/KNbO3(001) interface slab model. 6 atomic layers of HgF2(fluorite) and 2 | - |
| dc.publisher | Universidad de Sevilla | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-22 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | HgF2(100)_KNbO3(001) | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-10-07T11:01:32Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.3.5 | en |
| cml.program.other | 31Mar14 (build Jun 1 2014 07:54:15) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -84.13509781 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | F12Hg6NbO3K | 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: | KNbO3_epitaxial - DOI: 10.19061/iochem-bd-6-22 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/194021
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