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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Wu, Tiantian | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-11-06T07:00:56Z | - |
| dc.date.available | 2023-11-06T07:00:56Z | - |
| dc.date.created | 2023-11-06T08:00:52.325+01:00 | - |
| dc.date.issued | 2023-11-06T08:00:52.325+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/313014 | - |
| dc.description | An 10 ps AIMD OUTCAR is very large, instead, the DFT OUTCAR and XDATCAR from 5 to 10 ps is uploaded. | - |
| dc.publisher | Xi'an Jiaotong University | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-300 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | AIMD_on_2Pd-CeO2_in_an_0_3V_Å_electric_field | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-11-06T07:00:56Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 6.3.0 | en |
| cml.program.other | 20Jan22 (build Nov 15 2022 14:22:01) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -428.94877235 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | Ce17O36Pd2 | en |
| cml.calculationtype | N/A | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | AIMD_on_2Pd-CeO2 - DOI: 10.19061/iochem-bd-6-300 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/313014
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