mp-17516-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.4568270099999996, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.7284135200000001, 8.1898524300000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 6.8001601899999997 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5158745300000001, 0.6747163100000000, 0.7449760000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1588417800000000, 0.4841254700000000, 0.7449760000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3252836900000000, 0.8411582200000000, 0.7449760000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.4841254700000000, 0.3252836900000000, 0.2550240000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8411582200000000, 0.5158745300000001, 0.2550240000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6747163100000000, 0.1588417800000000, 0.2550240000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5312379800000000, 0.4148444100000000, 0.8022977800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8836064300000001, 0.4687620200000000, 0.8022977800000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5851555899999999, 0.1163935700000000, 0.8022977800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.4687620200000000, 0.5851555899999999, 0.1977022200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1163935700000000, 0.5312379800000000, 0.1977022200000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.4148444100000000, 0.8836064300000001, 0.1977022200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.7651524400000000, 0.6946246200000000, 0.9054320400000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.9294721800000000, 0.2348475600000000, 0.9054320400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3053753800000000, 0.0705278200000000, 0.9054320400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.2348475600000000, 0.3053753800000000, 0.0945679600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.0705278200000000, 0.7651524400000000, 0.0945679600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6946246200000000, 0.9294721800000000, 0.0945679600000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.7103268000000000, 0.6100871200000000, 0.5508323400000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8997603300000000, 0.2896732000000000, 0.5508323400000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3899128800000000, 0.1002396700000000, 0.5508323400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.2896732000000000, 0.3899128800000000, 0.4491676600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1002396700000000, 0.7103268000000000, 0.4491676600000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6100871200000000, 0.8997603300000000, 0.4491676600000000 ]
mass: 15.999400
- symbol: P # 25
coordinates: [ 0.0287836400000000, 0.6290669100000000, 0.2489009900000000 ]
mass: 30.973762
- symbol: P # 26
coordinates: [ 0.3709330900000000, 0.3997167200000000, 0.2489009900000000 ]
mass: 30.973762
- symbol: P # 27
coordinates: [ 0.3997167200000000, 0.0287836400000000, 0.7510990100000000 ]
mass: 30.973762
- symbol: P # 28
coordinates: [ 0.9712163600000000, 0.3709330900000000, 0.7510990100000000 ]
mass: 30.973762
- symbol: P # 29
coordinates: [ 0.6290669100000000, 0.6002832800000000, 0.7510990100000000 ]
mass: 30.973762
- symbol: P # 30
coordinates: [ 0.6002832800000000, 0.9712163600000000, 0.2489009900000000 ]
mass: 30.973762
- symbol: Ca # 31
coordinates: [ 0.2494226600000000, 0.2618481800000000, 0.7502710800000000 ]
mass: 40.078000
- symbol: Ca # 32
coordinates: [ 0.9875744800000000, 0.2494226600000000, 0.2497289200000000 ]
mass: 40.078000
- symbol: Ca # 33
coordinates: [ 0.2618481800000000, 0.0124255200000000, 0.2497289200000000 ]
mass: 40.078000
- symbol: Ca # 34
coordinates: [ 0.7505773400000000, 0.7381518200000000, 0.2497289200000000 ]
mass: 40.078000
- symbol: Ca # 35
coordinates: [ 0.0124255200000000, 0.7505773400000000, 0.7502710800000000 ]
mass: 40.078000
- symbol: Ca # 36
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5124180200000000 ]
mass: 40.078000
- symbol: Ca # 37
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4875819800000000 ]
mass: 40.078000
- symbol: Ca # 38
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0202156000000000 ]
mass: 40.078000
- symbol: Ca # 39
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9797844000000000 ]
mass: 40.078000
- symbol: Ca # 40
coordinates: [ 0.7381518200000000, 0.9875744800000000, 0.7502710800000000 ]
mass: 40.078000
- symbol: Se # 41
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 78.960000
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
- 41
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.