mp-8972-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.6826283300000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 13.4325983600000001, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 23.8295251499999985 ] # c
points:
- symbol: K # 1
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.8199254900000000 ]
mass: 39.098300
- symbol: K # 2
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.6800745100000000 ]
mass: 39.098300
- symbol: K # 3
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.9300745100000000 ]
mass: 39.098300
- symbol: K # 4
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0699254900000000 ]
mass: 39.098300
- symbol: K # 5
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.3199254900000000 ]
mass: 39.098300
- symbol: K # 6
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1800745100000000 ]
mass: 39.098300
- symbol: K # 7
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.4300745100000000 ]
mass: 39.098300
- symbol: K # 8
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5699254900000000 ]
mass: 39.098300
- symbol: K # 9
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.3199254900000000 ]
mass: 39.098300
- symbol: K # 10
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.1800745100000000 ]
mass: 39.098300
- symbol: K # 11
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.4300745100000000 ]
mass: 39.098300
- symbol: K # 12
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5699254900000000 ]
mass: 39.098300
- symbol: K # 13
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8199254900000000 ]
mass: 39.098300
- symbol: K # 14
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.6800745100000000 ]
mass: 39.098300
- symbol: K # 15
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.9300745100000000 ]
mass: 39.098300
- symbol: K # 16
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0699254900000000 ]
mass: 39.098300
- symbol: Cu # 17
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 63.546000
- symbol: Cu # 18
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 63.546000
- symbol: Cu # 19
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 63.546000
- symbol: Cu # 20
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 63.546000
- symbol: Cu # 21
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 63.546000
- symbol: Cu # 22
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 63.546000
- symbol: Cu # 23
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 63.546000
- symbol: Cu # 24
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 63.546000
- symbol: Se # 25
coordinates: [ 0.0033462600000000, 0.6463279199999999, 0.8077155800000000 ]
mass: 78.960000
- symbol: Se # 26
coordinates: [ 0.7466537400000000, 0.3963279200000000, 0.0577155800000000 ]
mass: 78.960000
- symbol: Se # 27
coordinates: [ 0.2533462600000000, 0.6036720800000001, 0.0577155800000000 ]
mass: 78.960000
- symbol: Se # 28
coordinates: [ 0.2533462600000000, 0.3963279200000000, 0.9422844200000000 ]
mass: 78.960000
- symbol: Se # 29
coordinates: [ 0.4966537400000000, 0.6463279199999999, 0.6922844200000000 ]
mass: 78.960000
- symbol: Se # 30
coordinates: [ 0.4966537400000000, 0.8536720800000001, 0.8077155800000000 ]
mass: 78.960000
- symbol: Se # 31
coordinates: [ 0.7466537400000000, 0.6036720800000001, 0.9422844200000000 ]
mass: 78.960000
- symbol: Se # 32
coordinates: [ 0.0033462600000000, 0.8536720800000001, 0.6922844200000000 ]
mass: 78.960000
- symbol: Se # 33
coordinates: [ 0.0033462600000000, 0.1463279200000000, 0.3077155800000000 ]
mass: 78.960000
- symbol: Se # 34
coordinates: [ 0.7466537400000000, 0.8963279199999999, 0.5577155800000000 ]
mass: 78.960000
- symbol: Se # 35
coordinates: [ 0.2533462600000000, 0.1036720800000000, 0.5577155800000000 ]
mass: 78.960000
- symbol: Se # 36
coordinates: [ 0.2533462600000000, 0.8963279199999999, 0.4422844200000000 ]
mass: 78.960000
- symbol: Se # 37
coordinates: [ 0.4966537400000000, 0.1463279200000000, 0.1922844200000000 ]
mass: 78.960000
- symbol: Se # 38
coordinates: [ 0.4966537400000000, 0.3536720800000000, 0.3077155800000000 ]
mass: 78.960000
- symbol: Se # 39
coordinates: [ 0.7466537400000000, 0.1036720800000000, 0.4422844200000000 ]
mass: 78.960000
- symbol: Se # 40
coordinates: [ 0.0033462600000000, 0.3536720800000000, 0.1922844200000000 ]
mass: 78.960000
- symbol: Se # 41
coordinates: [ 0.5033462600000000, 0.6463279199999999, 0.3077155800000000 ]
mass: 78.960000
- symbol: Se # 42
coordinates: [ 0.2466537400000000, 0.3963279200000000, 0.5577155800000000 ]
mass: 78.960000
- symbol: Se # 43
coordinates: [ 0.7533462600000000, 0.6036720800000001, 0.5577155800000000 ]
mass: 78.960000
- symbol: Se # 44
coordinates: [ 0.7533462600000000, 0.3963279200000000, 0.4422844200000000 ]
mass: 78.960000
- symbol: Se # 45
coordinates: [ 0.9966537400000000, 0.6463279199999999, 0.1922844200000000 ]
mass: 78.960000
- symbol: Se # 46
coordinates: [ 0.9966537400000000, 0.8536720800000001, 0.3077155800000000 ]
mass: 78.960000
- symbol: Se # 47
coordinates: [ 0.2466537400000000, 0.6036720800000001, 0.4422844200000000 ]
mass: 78.960000
- symbol: Se # 48
coordinates: [ 0.5033462600000000, 0.8536720800000001, 0.1922844200000000 ]
mass: 78.960000
- symbol: Se # 49
coordinates: [ 0.5033462600000000, 0.1463279200000000, 0.8077155800000000 ]
mass: 78.960000
- symbol: Se # 50
coordinates: [ 0.2466537400000000, 0.8963279199999999, 0.0577155800000000 ]
mass: 78.960000
- symbol: Se # 51
coordinates: [ 0.7533462600000000, 0.1036720800000000, 0.0577155800000000 ]
mass: 78.960000
- symbol: Se # 52
coordinates: [ 0.7533462600000000, 0.8963279199999999, 0.9422844200000000 ]
mass: 78.960000
- symbol: Se # 53
coordinates: [ 0.9966537400000000, 0.1463279200000000, 0.6922844200000000 ]
mass: 78.960000
- symbol: Se # 54
coordinates: [ 0.9966537400000000, 0.3536720800000000, 0.8077155800000000 ]
mass: 78.960000
- symbol: Se # 55
coordinates: [ 0.2466537400000000, 0.1036720800000000, 0.9422844200000000 ]
mass: 78.960000
- symbol: Se # 56
coordinates: [ 0.5033462600000000, 0.3536720800000000, 0.6922844200000000 ]
mass: 78.960000
- symbol: Ta # 57
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 180.947880
- symbol: Ta # 58
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 180.947880
- symbol: Ta # 59
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 180.947880
- symbol: Ta # 60
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 180.947880
- symbol: Ta # 61
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 180.947880
- symbol: Ta # 62
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 180.947880
- symbol: Ta # 63
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 180.947880
- symbol: Ta # 64
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 180.947880
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
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
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.