mp-4710-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.9358789999999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.4679395099999999, 7.7386982099999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 13.2028219000000000 ] # c
points:
- symbol: B # 1
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7772956100000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5560377200000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2772956100000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0560377200000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1106289400000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8893710600000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6106289400000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3893710600000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4439622800000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2227043900000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9439622800000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7227043900000000 ]
mass: 10.811000
- symbol: O # 13
coordinates: [ 0.4070513300000000, 0.5627401500000000, 0.5558657600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1556888200000000, 0.5929486700000000, 0.5558657600000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4372598500000000, 0.8443111800000000, 0.5558657600000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5109778500000000, 0.7705931900000000, 0.2774675800000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.2294068100000000, 0.7403846600000000, 0.2774675800000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.2596153400000000, 0.4890221500000000, 0.2774675800000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.5109778500000000, 0.7403846600000000, 0.7774675800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.2596153400000000, 0.7705931900000000, 0.7774675800000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.2294068100000000, 0.4890221500000000, 0.7774675800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4372598500000000, 0.5929486700000000, 0.0558657600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4070513300000000, 0.8443111800000000, 0.0558657600000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.1556888200000000, 0.5627401500000000, 0.0558657600000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0737180000000000, 0.8960734800000000, 0.8891990900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8223554800000000, 0.9262820000000000, 0.8891990900000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1039265200000000, 0.1776445200000000, 0.8891990900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1776445200000000, 0.1039265200000000, 0.6108009100000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.8960734800000000, 0.0737180000000000, 0.6108009100000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.9262820000000000, 0.8223554800000000, 0.6108009100000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1776445200000000, 0.0737180000000000, 0.1108009100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.9262820000000000, 0.1039265200000000, 0.1108009100000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.8960734800000000, 0.8223554800000000, 0.1108009100000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1039265200000000, 0.9262820000000000, 0.3891990900000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.0737180000000000, 0.1776445200000000, 0.3891990900000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.8223554800000000, 0.8960734800000000, 0.3891990900000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.7403846600000000, 0.2294068100000000, 0.2225324200000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.4890221500000000, 0.2596153400000000, 0.2225324200000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.7705931900000000, 0.5109778500000000, 0.2225324200000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.8443111800000000, 0.4372598500000000, 0.9441342400000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.5627401500000000, 0.4070513300000000, 0.9441342400000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.5929486700000000, 0.1556888200000000, 0.9441342400000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.8443111800000000, 0.4070513300000000, 0.4441342400000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.5929486700000000, 0.4372598500000000, 0.4441342400000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.5627401500000000, 0.1556888200000000, 0.4441342400000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.7705931900000000, 0.2596153400000000, 0.7225324200000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.7403846600000000, 0.5109778500000000, 0.7225324200000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.4890221500000000, 0.2294068100000000, 0.7225324200000000 ]
mass: 15.999400
- symbol: Hg # 49
coordinates: [ 0.0198892400000000, 0.6865559100000000, 0.0833333300000000 ]
mass: 200.590000
- symbol: Hg # 50
coordinates: [ 0.6666666700000000, 0.9801107600000000, 0.0833333300000000 ]
mass: 200.590000
- symbol: Hg # 51
coordinates: [ 0.3134440900000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 200.590000
- symbol: Hg # 52
coordinates: [ 0.6467774200000000, 0.6467774200000000, 0.2500000000000000 ]
mass: 200.590000
- symbol: Hg # 53
coordinates: [ 0.0000000000000000, 0.3532225800000000, 0.2500000000000000 ]
mass: 200.590000
- symbol: Hg # 54
coordinates: [ 0.3532225800000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 200.590000
- symbol: Hg # 55
coordinates: [ 0.6865559100000000, 0.0198892400000000, 0.4166666700000000 ]
mass: 200.590000
- symbol: Hg # 56
coordinates: [ 0.3333333300000000, 0.3134440900000000, 0.4166666700000000 ]
mass: 200.590000
- symbol: Hg # 57
coordinates: [ 0.9801107600000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 200.590000
- symbol: Hg # 58
coordinates: [ 0.3134440900000000, 0.9801107600000000, 0.5833333300000000 ]
mass: 200.590000
- symbol: Hg # 59
coordinates: [ 0.6666666700000000, 0.6865559100000000, 0.5833333300000000 ]
mass: 200.590000
- symbol: Hg # 60
coordinates: [ 0.0198892400000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 200.590000
- symbol: Hg # 61
coordinates: [ 0.3532225800000000, 0.3532225800000000, 0.7500000000000000 ]
mass: 200.590000
- symbol: Hg # 62
coordinates: [ 0.0000000000000000, 0.6467774200000000, 0.7500000000000000 ]
mass: 200.590000
- symbol: Hg # 63
coordinates: [ 0.6467774200000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 200.590000
- symbol: Hg # 64
coordinates: [ 0.9801107600000000, 0.3134440900000000, 0.9166666700000000 ]
mass: 200.590000
- symbol: Hg # 65
coordinates: [ 0.3333333300000000, 0.0198892400000000, 0.9166666700000000 ]
mass: 200.590000
- symbol: Hg # 66
coordinates: [ 0.6865559100000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 200.590000
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
- 65
- 66
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.