ioChem-Find: spinel

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spinel

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-173

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Method

174 PBE

Basis

174 Ultrasoft

Stoichiometry

97 Fe8Ni8O32Zn8
9 Fe12Ni12O48Zn12
8 HFe12Ni12O49Zn12
6 Fe12Ni12O49Zn12
6 Fe8Ni16O32
6 HFe10Ni20O41
6 HFe12Ni12O50Zn12
4 Fe10Ni20O41
4 Fe16O32Zn8
4 HFe10Ni20O42
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Program name

174 QuantumEspresso

Calculation type

173 Geometry optimization
1 Single point

Author

174 Chuong Nguyën, Huu

Institution

174 Institute of Chemical Research of...

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