1
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|
lattice:
- [ 4.650000000000000, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 9.500000000000000, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 9.750000000000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ]
mass: 28.085500
- symbol: Si # 3
coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ]
mass: 28.085500
- symbol: Si # 4
coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ]
mass: 28.085500
- symbol: Si # 5
coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ]
mass: 28.085500
- symbol: Si # 6
coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ]
mass: 28.085500
- symbol: Si # 7
coordinates: [ 0.500000000000000, 0.250000000000000, 0.166666666666667 ]
mass: 28.085500
- symbol: Si # 8
coordinates: [ 0.500000000000000, 0.750000000000000, 0.166666666666667 ]
mass: 28.085500
- symbol: Si # 9
coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ]
mass: 28.085500
- symbol: Si # 10
coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ]
mass: 28.085500
- symbol: Si # 11
coordinates: [ 0.500000000000000, 0.250000000000000, 0.833333333333333 ]
mass: 28.085500
- symbol: Si # 12
coordinates: [ 0.500000000000000, 0.750000000000000, 0.833333333333333 ]
mass: 28.085500
- symbol: O # 13
coordinates: [ 0.300000000000000, 0.150000000000000, 0.000000000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.300000000000000, 0.650000000000000, 0.000000000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.300000000000000, 0.150000000000000, 0.333333333333333 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.300000000000000, 0.650000000000000, 0.333333333333333 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.300000000000000, 0.150000000000000, 0.666666666666667 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.300000000000000, 0.650000000000000, 0.666666666666667 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.700000000000000, 0.350000000000000, 0.000000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.700000000000000, 0.850000000000000, 0.000000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.700000000000000, 0.350000000000000, 0.333333333333333 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.700000000000000, 0.850000000000000, 0.333333333333333 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.700000000000000, 0.350000000000000, 0.666666666666667 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.700000000000000, 0.850000000000000, 0.666666666666667 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.200000000000000, 0.400000000000000, 0.166666666666667 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.200000000000000, 0.900000000000000, 0.166666666666667 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.200000000000000, 0.400000000000000, 0.500000000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.200000000000000, 0.900000000000000, 0.500000000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.200000000000000, 0.400000000000000, 0.833333333333333 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.200000000000000, 0.900000000000000, 0.833333333333333 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.800000000000000, 0.100000000000000, 0.166666666666667 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.800000000000000, 0.600000000000000, 0.166666666666667 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.800000000000000, 0.100000000000000, 0.500000000000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.800000000000000, 0.600000000000000, 0.500000000000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.800000000000000, 0.100000000000000, 0.833333333333333 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.800000000000000, 0.600000000000000, 0.833333333333333 ]
mass: 15.999400
|
