mp-8888-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.4250799999999995, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.4250799999999995, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.4250799999999995 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5155553500000000, 0.1608987500000000, 0.1608987500000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.5155553500000000, 0.8391012500000000, 0.8391012500000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.1608987500000000, 0.1608987500000000, 0.5155553500000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8391012500000000, 0.1608987500000000, 0.4844446500000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1608987500000000, 0.5155553500000000, 0.1608987500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8391012500000000, 0.4844446500000000, 0.1608987500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0155553500000000, 0.6608987500000000, 0.3391012500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.0155553500000000, 0.3391012500000000, 0.6608987500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.9844446500000000, 0.6608987500000000, 0.6608987500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3391012500000000, 0.6608987500000000, 0.0155553500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6608987500000000, 0.9844446500000000, 0.6608987500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.6608987500000000, 0.0155553500000000, 0.3391012500000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.6608987500000000, 0.3391012500000000, 0.0155553500000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3391012500000000, 0.0155553500000000, 0.6608987500000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6608987500000000, 0.6608987500000000, 0.9844446500000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3391012500000000, 0.3391012500000000, 0.9844446500000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3391012500000000, 0.9844446500000000, 0.3391012500000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8391012500000000, 0.5155553500000000, 0.8391012500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1608987500000000, 0.4844446500000000, 0.8391012500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1608987500000000, 0.8391012500000000, 0.4844446500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8391012500000000, 0.8391012500000000, 0.5155553500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4844446500000000, 0.8391012500000000, 0.1608987500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4844446500000000, 0.1608987500000000, 0.8391012500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.9844446500000000, 0.3391012500000000, 0.3391012500000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6129341699999999, 0.6129341699999999, 0.6129341699999999 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1129341700000000, 0.8870658300000001, 0.1129341700000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1129341700000000, 0.1129341700000000, 0.8870658300000001 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8870658300000001, 0.1129341700000000, 0.1129341700000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3870658300000000, 0.3870658300000000, 0.6129341699999999 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.6129341699999999, 0.3870658300000000, 0.3870658300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.3870658300000000, 0.6129341699999999, 0.3870658300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.8870658300000001, 0.8870658300000001, 0.8870658300000001 ]
mass: 15.999400
- symbol: Al # 33
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 26.981539
- symbol: Al # 34
coordinates: [ 0.7500000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 35
coordinates: [ 0.2500000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 36
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 37
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 38
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 26.981539
- symbol: Al # 39
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 26.981539
- symbol: Al # 40
coordinates: [ 0.7500000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 41
coordinates: [ 0.2500000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 42
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 43
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 44
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 26.981539
- symbol: Ho # 45
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 164.930320
- symbol: Ho # 46
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 164.930320
- symbol: Ho # 47
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 164.930320
- symbol: Ho # 48
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 164.930320
- symbol: Pb # 49
coordinates: [ 0.3657983600000000, 0.3657983600000000, 0.3657983600000000 ]
mass: 207.200000
- symbol: Pb # 50
coordinates: [ 0.8657983600000000, 0.1342016400000000, 0.8657983600000000 ]
mass: 207.200000
- symbol: Pb # 51
coordinates: [ 0.1342016400000000, 0.8657983600000000, 0.8657983600000000 ]
mass: 207.200000
- symbol: Pb # 52
coordinates: [ 0.8657983600000000, 0.8657983600000000, 0.1342016400000000 ]
mass: 207.200000
- symbol: Pb # 53
coordinates: [ 0.3657983600000000, 0.6342016400000000, 0.6342016400000000 ]
mass: 207.200000
- symbol: Pb # 54
coordinates: [ 0.6342016400000000, 0.6342016400000000, 0.3657983600000000 ]
mass: 207.200000
- symbol: Pb # 55
coordinates: [ 0.6342016400000000, 0.3657983600000000, 0.6342016400000000 ]
mass: 207.200000
- symbol: Pb # 56
coordinates: [ 0.1342016400000000, 0.1342016400000000, 0.1342016400000000 ]
mass: 207.200000
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
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.