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Copy pathAgNO2_cell.yaml
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AgNO2_cell.yaml
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lattice:
- [ 3.2918783299999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 6.4164678799999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 4.9969270100000003 ] # c
points:
- symbol: N # 1
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.1095444300000000 ]
mass: 14.006700
- symbol: N # 2
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6095444300000000 ]
mass: 14.006700
- symbol: O # 3
coordinates: [ 0.5000000000000000, 0.6654353800000000, 0.9730617300000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5000000000000000, 0.3345646200000000, 0.9730617300000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.0000000000000000, 0.1654353800000000, 0.4730617300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0000000000000000, 0.8345646200000000, 0.4730617300000000 ]
mass: 15.999400
- symbol: Ag # 7
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5443321400000000 ]
mass: 107.868200
- symbol: Ag # 8
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0443321400000000 ]
mass: 107.868200
poscar_order:
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