mp-15511-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.3611966899999999, 0.0000000000000000, 0.0016602000000000 ] # a
- [ 0.0000000000000000, 5.6710435199999996, 0.0000000000000000 ] # b
- [ -4.4785335000000002, 0.0000000000000000, 9.0686472400000007 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8185756900000000, 0.3947147500000000, 0.0901237100000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1814243100000000, 0.3947147500000000, 0.4098762900000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.1814243100000000, 0.6052852500000000, 0.9098762900000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8185756900000000, 0.6052852500000000, 0.5901237100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8968772300000000, 0.9040328700000000, 0.0934397400000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1031227700000000, 0.9040328700000000, 0.4065602600000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1031227700000000, 0.0959671300000000, 0.9065602600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8968772300000000, 0.0959671300000000, 0.5934397400000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.9169090100000000, 0.2252120200000000, 0.3407979700000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.5830909900000000, 0.7252120200000000, 0.1592020300000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0830909900000000, 0.7747879800000000, 0.6592020300000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.4169090100000000, 0.2747879800000000, 0.8407979700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3934433800000000, 0.7417558300000000, 0.8763103900000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1065566200000000, 0.2417558300000000, 0.6236896100000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6065566200000000, 0.2582441700000000, 0.1236896100000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8934433800000000, 0.7582441700000000, 0.3763103900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3185756900000000, 0.8947147500000000, 0.0901237100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6814243100000000, 0.8947147500000000, 0.4098762900000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6814243100000000, 0.1052852500000000, 0.9098762900000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3185756900000000, 0.1052852500000000, 0.5901237100000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3968772300000000, 0.4040328700000000, 0.0934397400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6031227700000000, 0.4040328700000000, 0.4065602600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6031227700000000, 0.5959671300000000, 0.9065602600000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3968772300000000, 0.5959671300000000, 0.5934397400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.4169090100000000, 0.7252120200000000, 0.3407979700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0830909900000000, 0.2252120200000000, 0.1592020300000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.5830909900000000, 0.2747879800000000, 0.6592020300000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9169090100000000, 0.7747879800000000, 0.8407979700000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.8934433800000000, 0.2417558300000000, 0.8763103900000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.6065566200000000, 0.7417558300000000, 0.6236896100000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1065566200000000, 0.7582441700000000, 0.1236896100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.3934433800000000, 0.2582441700000000, 0.3763103900000000 ]
mass: 15.999400
- symbol: Ca # 33
coordinates: [ 0.0000000000000000, 0.5639282200000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ca # 34
coordinates: [ 0.0000000000000000, 0.4360717800000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Ca # 35
coordinates: [ 0.5000000000000000, 0.0639282200000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ca # 36
coordinates: [ 0.5000000000000000, 0.9360717800000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Te # 37
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 127.600000
- symbol: Te # 38
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 127.600000
- symbol: Te # 39
coordinates: [ 0.2781389000000000, 0.4127906100000000, 0.6401942800000000 ]
mass: 127.600000
- symbol: Te # 40
coordinates: [ 0.2218611000000000, 0.9127906099999999, 0.8598057200000000 ]
mass: 127.600000
- symbol: Te # 41
coordinates: [ 0.7218611000000000, 0.5872093900000001, 0.3598057200000000 ]
mass: 127.600000
- symbol: Te # 42
coordinates: [ 0.7781389000000000, 0.0872093900000000, 0.1401942800000000 ]
mass: 127.600000
- symbol: Te # 43
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 127.600000
- symbol: Te # 44
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 127.600000
- symbol: Te # 45
coordinates: [ 0.7781389000000000, 0.9127906099999999, 0.6401942800000000 ]
mass: 127.600000
- symbol: Te # 46
coordinates: [ 0.7218611000000000, 0.4127906100000000, 0.8598057200000000 ]
mass: 127.600000
- symbol: Te # 47
coordinates: [ 0.2218611000000000, 0.0872093900000000, 0.3598057200000000 ]
mass: 127.600000
- symbol: Te # 48
coordinates: [ 0.2781389000000000, 0.5872093900000001, 0.1401942800000000 ]
mass: 127.600000
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
- 42
- 43
- 44
- 45
- 46
- 47
- 48
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.