mp-4819-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.6129492100000000, 0.0000000000000000, 0.0322421600000000 ] # a
- [ 0.0000000000000000, 8.9451956399999997, 0.0000000000000000 ] # b
- [ -0.9815375100000000, 0.0000000000000000, 5.0830092499999999 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8614525300000000, 0.4298429400000000, 0.9018402100000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1385474700000000, 0.4298429400000000, 0.5981597900000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.1385474700000000, 0.5701570600000000, 0.0981597900000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8614525300000000, 0.5701570600000000, 0.4018402100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8825472400000000, 0.2559037000000000, 0.3825737500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1174527600000000, 0.2559037000000000, 0.1174262500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1174527600000000, 0.7440963000000000, 0.6174262500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8825472400000000, 0.7440963000000000, 0.8825737500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6152688900000000, 0.5906213600000000, 0.6310231800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3847311100000000, 0.5906213600000000, 0.8689768200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3847311100000000, 0.4093786400000000, 0.3689768200000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.6152688900000000, 0.4093786400000000, 0.1310231800000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3614525300000000, 0.9298429400000000, 0.9018402100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6385474700000000, 0.9298429400000000, 0.5981597900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6385474700000000, 0.0701570600000000, 0.0981597900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3614525300000000, 0.0701570600000000, 0.4018402100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3825472400000000, 0.7559037000000000, 0.3825737500000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6174527600000000, 0.7559037000000000, 0.1174262500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6174527600000000, 0.2440963000000000, 0.6174262500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3825472400000000, 0.2440963000000000, 0.8825737500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1152688900000000, 0.0906213600000000, 0.6310231800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8847311100000000, 0.0906213600000000, 0.8689768200000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8847311100000000, 0.9093786400000000, 0.3689768200000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.1152688900000000, 0.9093786400000000, 0.1310231800000000 ]
mass: 15.999400
- symbol: Mg # 25
coordinates: [ 0.0000000000000000, 0.9076798000000000, 0.7500000000000000 ]
mass: 24.305000
- symbol: Mg # 26
coordinates: [ 0.0000000000000000, 0.0923202000000000, 0.2500000000000000 ]
mass: 24.305000
- symbol: Mg # 27
coordinates: [ 0.0000000000000000, 0.2708908700000000, 0.7500000000000000 ]
mass: 24.305000
- symbol: Mg # 28
coordinates: [ 0.0000000000000000, 0.7291091300000000, 0.2500000000000000 ]
mass: 24.305000
- symbol: Mg # 29
coordinates: [ 0.5000000000000000, 0.4076798000000000, 0.7500000000000000 ]
mass: 24.305000
- symbol: Mg # 30
coordinates: [ 0.5000000000000000, 0.5923202000000000, 0.2500000000000000 ]
mass: 24.305000
- symbol: Mg # 31
coordinates: [ 0.5000000000000000, 0.7708908700000000, 0.7500000000000000 ]
mass: 24.305000
- symbol: Mg # 32
coordinates: [ 0.5000000000000000, 0.2291091300000000, 0.2500000000000000 ]
mass: 24.305000
- symbol: Ge # 33
coordinates: [ 0.8000375500000000, 0.5952696600000000, 0.7104860200000001 ]
mass: 72.640000
- symbol: Ge # 34
coordinates: [ 0.1999624500000000, 0.5952696600000000, 0.7895139799999999 ]
mass: 72.640000
- symbol: Ge # 35
coordinates: [ 0.1999624500000000, 0.4047303400000000, 0.2895139800000000 ]
mass: 72.640000
- symbol: Ge # 36
coordinates: [ 0.8000375500000000, 0.4047303400000000, 0.2104860200000000 ]
mass: 72.640000
- symbol: Ge # 37
coordinates: [ 0.3000375500000000, 0.0952696600000000, 0.7104860200000001 ]
mass: 72.640000
- symbol: Ge # 38
coordinates: [ 0.6999624500000000, 0.0952696600000000, 0.7895139799999999 ]
mass: 72.640000
- symbol: Ge # 39
coordinates: [ 0.6999624500000000, 0.9047303400000000, 0.2895139800000000 ]
mass: 72.640000
- symbol: Ge # 40
coordinates: [ 0.3000375500000000, 0.9047303400000000, 0.2104860200000000 ]
mass: 72.640000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.