mp-4673-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.0813439999999996, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 8.1873930000000001, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.1287396199999993 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2035464500000000, 0.2537483100000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7964535500000000, 0.7462516900000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.2035464500000000, 0.7462516900000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.7964535500000000, 0.2537483100000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.0000000000000000, 0.7185909800000000, 0.4547927900000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0000000000000000, 0.2814090200000000, 0.9547927899999999 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0000000000000000, 0.2814090200000000, 0.5452072100000001 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.0000000000000000, 0.7185909800000000, 0.0452072100000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.7840422300000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2159577700000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2159577700000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7840422300000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.7035464500000000, 0.7537483100000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.2964535500000000, 0.2462516900000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.7035464500000000, 0.2462516900000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.2964535500000000, 0.7537483100000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.5000000000000000, 0.2185909800000000, 0.4547927900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5000000000000000, 0.7814090200000000, 0.9547927899999999 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.5000000000000000, 0.7814090200000000, 0.5452072100000001 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5000000000000000, 0.2185909800000000, 0.0452072100000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.2840422300000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7159577700000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.7159577700000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2840422300000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: Sr # 25
coordinates: [ 0.0000000000000000, 0.4902684000000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 26
coordinates: [ 0.0000000000000000, 0.5097316000000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 27
coordinates: [ 0.0000000000000000, 0.9936920600000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 28
coordinates: [ 0.0000000000000000, 0.0063079400000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 29
coordinates: [ 0.5000000000000000, 0.9902684000000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 30
coordinates: [ 0.5000000000000000, 0.0097316000000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 31
coordinates: [ 0.5000000000000000, 0.4936920600000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 32
coordinates: [ 0.5000000000000000, 0.5063079400000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Hf # 33
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 178.490000
- symbol: Hf # 34
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 178.490000
- symbol: Hf # 35
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 178.490000
- symbol: Hf # 36
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 178.490000
- symbol: Hf # 37
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 178.490000
- symbol: Hf # 38
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 178.490000
- symbol: Hf # 39
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 178.490000
- symbol: Hf # 40
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 178.490000
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.