Full metadata record
| DC Field | Value | Language |
|---|---|---|
| cml.program.name | QuantumEspresso | en |
| cml.program.version | 6.2 | en |
| cml.program.other | 13949:13950 | en |
| cml.method | PBE | en |
| cml.basisset | Ultrasoft | en |
| cml.shelltype | Open | en |
| cml.charge | 0 | en |
| cml.energy.value | -146169.023958 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | HFe10Ni20O42 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| cml.formula.smiles | [Ni][O-4]12[Fe]34O[Ni]56O[Fe]78[O-3]9[Ni]%10%11O[Ni]%12%13O[Ni]%14%15[O-3]%16[Fe]%17%18%19[O-3]%20[Ni][O-3]%21[Ni]%22%23O[Fe]%24%25[O-3]%22[Ni]%22%26[O-3]%27[Fe]%28%29O[Ni]%27%20[O-3]%17[Ni]%17%20O[Fe]%27%30[O-3]%31[Fe]%32(O5)[O-3]5[Ni]%31(O%12)[O-3]%27[Ni]5%12%27%31[O-4]%32%30[Ni][O-4]35[Fe]13([O-3]%28[Ni][O-3]%24[Ni]21%24[O-3]%25[Ni]2%25O[Ni]9%28[O-3]%10[Fe]9%10%30([O-3]7%11)[O-4]8%28[Ni][O-4]41[Ni]51([O-4]%223%24)([O-4]29[Fe]2([O-3]%14%18)([O-3]%15[Ni]%21%16([O-3]%23%25)[O-4]%26%192)([O-4]%13%10%12)[O-4]%17%271)[O-4]6%30%31)[O-3]%29%20.OO.[HH] | en |
| dc.contributor.author | Chuong Nguyën, Huu | - |
| dc.contributor.other | Institute of Chemical Research of Catalonia | en |
| dc.date.accessioned | 2020-06-26T13:41:19Z | - |
| dc.date.accessioned | 2021-07-23T17:57:46Z | - |
| dc.date.available | 2021-07-21T16:10:04Z | - |
| dc.date.available | 2021-07-23T17:57:46Z | - |
| dc.date.created | 2020-06-26T15:41:17.8+02:00 | - |
| dc.date.issued | 2020-06-26T15:41:17.8+02:00 | - |
| dc.identifier.uri | https://www.iochem-bd.org//handle/10/229739 | - |
| dc.description | NiFeNiO4_vc_001_2_Fe_OOH1 | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-173 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | NiFeNiO4_vc_001_2_Fe_OOH1 | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-06-26T13:41:19Z | - |
| Appears in Collections: | spinel | |
Please use this identifier to cite or link to this item:
https://www.iochem-bd.org//handle/10/229739
Item files in Find 
HTML5 resume (see conditions inside)