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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Guan, Xiaoxi | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-11-11T17:52:49Z | - |
| dc.date.available | 2023-11-11T17:52:49Z | - |
| dc.date.created | 2023-11-11T18:52:46.339+01:00 | - |
| dc.date.issued | 2023-11-11T18:52:46.339+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/314004 | - |
| dc.description | 3 2*Mo5+ state VO1s in 4*1*4 supercell of alpha-MoO3. | - |
| dc.publisher | School of Physics and Technology, Center for Electron Microscopy, MOE Key Laboratory of Artificial Micro- and Nano-structures, and Institute for Advanced Studies, Wuhan University | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-307 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | alpha-MoO2_95 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-11-11T17:52:49Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.1 | en |
| cml.program.other | 24Jun15 (build Jan 12 2019 23:03:14) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -1895.90812949 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | Mo64O189 | 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: | O_-MoO3-x - DOI: 10.19061/iochem-bd-6-307 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/314004
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