mp-8204-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.2987646399999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 5.8380195500000003, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.0963453300000001 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.5996373400000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.9003626600000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.0996373400000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.4003626600000000 ]
mass: 6.941000
- symbol: B # 5
coordinates: [ 0.8123951500000000, 0.4085583200000000, 0.5855729700000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.1000010900000000, 0.7500000000000000, 0.8691636200000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.1702846000000000, 0.0011178000000000, 0.7937517700000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.3297154000000000, 0.0011178000000000, 0.7062482300000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.8297154000000000, 0.4988822000000000, 0.7937517700000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.6702846000000000, 0.4988822000000000, 0.7062482300000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.3297154000000000, 0.4988822000000000, 0.7062482300000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.1702846000000000, 0.4988822000000000, 0.7937517700000000 ]
mass: 10.811000
- symbol: B # 13
coordinates: [ 0.6702846000000000, 0.0011178000000000, 0.7062482300000000 ]
mass: 10.811000
- symbol: B # 14
coordinates: [ 0.8297154000000000, 0.0011178000000000, 0.7937517700000000 ]
mass: 10.811000
- symbol: B # 15
coordinates: [ 0.6876048500000000, 0.5914416800000000, 0.0855729700000000 ]
mass: 10.811000
- symbol: B # 16
coordinates: [ 0.8123951500000000, 0.5914416800000000, 0.4144270300000000 ]
mass: 10.811000
- symbol: B # 17
coordinates: [ 0.8123951500000000, 0.9085583200000000, 0.4144270300000000 ]
mass: 10.811000
- symbol: B # 18
coordinates: [ 0.6876048500000000, 0.4085583200000000, 0.9144270300000000 ]
mass: 10.811000
- symbol: B # 19
coordinates: [ 0.6876048500000000, 0.9085583200000000, 0.0855729700000000 ]
mass: 10.811000
- symbol: B # 20
coordinates: [ 0.8999989100000000, 0.7500000000000000, 0.8691636200000000 ]
mass: 10.811000
- symbol: B # 21
coordinates: [ 0.6876048500000000, 0.0914416800000000, 0.9144270300000000 ]
mass: 10.811000
- symbol: B # 22
coordinates: [ 0.8123951500000000, 0.0914416800000000, 0.5855729700000000 ]
mass: 10.811000
- symbol: B # 23
coordinates: [ 0.6646166500000000, 0.7500000000000000, 0.4207192700000000 ]
mass: 10.811000
- symbol: B # 24
coordinates: [ 0.8353833500000000, 0.7500000000000000, 0.0792807300000000 ]
mass: 10.811000
- symbol: B # 25
coordinates: [ 0.8353833500000000, 0.2500000000000000, 0.9207192700000000 ]
mass: 10.811000
- symbol: B # 26
coordinates: [ 0.6646166500000000, 0.2500000000000000, 0.5792807300000000 ]
mass: 10.811000
- symbol: B # 27
coordinates: [ 0.0836425400000000, 0.2500000000000000, 0.7189348300000000 ]
mass: 10.811000
- symbol: B # 28
coordinates: [ 0.4163574600000000, 0.2500000000000000, 0.7810651700000000 ]
mass: 10.811000
- symbol: B # 29
coordinates: [ 0.9163574600000000, 0.2500000000000000, 0.7189348300000000 ]
mass: 10.811000
- symbol: B # 30
coordinates: [ 0.5836425400000000, 0.2500000000000000, 0.7810651700000000 ]
mass: 10.811000
- symbol: B # 31
coordinates: [ 0.6000010900000000, 0.7500000000000000, 0.6308363800000000 ]
mass: 10.811000
- symbol: B # 32
coordinates: [ 0.3999989100000000, 0.7500000000000000, 0.6308363800000000 ]
mass: 10.811000
- symbol: B # 33
coordinates: [ 0.3123951500000000, 0.9085583200000000, 0.0855729700000000 ]
mass: 10.811000
- symbol: B # 34
coordinates: [ 0.6000010900000000, 0.2500000000000000, 0.3691636200000000 ]
mass: 10.811000
- symbol: B # 35
coordinates: [ 0.6702846000000000, 0.5011177999999999, 0.2937517700000000 ]
mass: 10.811000
- symbol: B # 36
coordinates: [ 0.8297154000000000, 0.5011177999999999, 0.2062482300000000 ]
mass: 10.811000
- symbol: B # 37
coordinates: [ 0.3297154000000000, 0.9988822000000001, 0.2937517700000000 ]
mass: 10.811000
- symbol: B # 38
coordinates: [ 0.1702846000000000, 0.9988822000000001, 0.2062482300000000 ]
mass: 10.811000
- symbol: B # 39
coordinates: [ 0.8297154000000000, 0.9988822000000001, 0.2062482300000000 ]
mass: 10.811000
- symbol: B # 40
coordinates: [ 0.6702846000000000, 0.9988822000000001, 0.2937517700000000 ]
mass: 10.811000
- symbol: B # 41
coordinates: [ 0.1702846000000000, 0.5011177999999999, 0.2062482300000000 ]
mass: 10.811000
- symbol: B # 42
coordinates: [ 0.3297154000000000, 0.5011177999999999, 0.2937517700000000 ]
mass: 10.811000
- symbol: B # 43
coordinates: [ 0.1876048500000000, 0.0914416800000000, 0.5855729700000000 ]
mass: 10.811000
- symbol: B # 44
coordinates: [ 0.3123951500000000, 0.0914416800000000, 0.9144270300000000 ]
mass: 10.811000
- symbol: B # 45
coordinates: [ 0.3123951500000000, 0.4085583200000000, 0.9144270300000000 ]
mass: 10.811000
- symbol: B # 46
coordinates: [ 0.1876048500000000, 0.9085583200000000, 0.4144270300000000 ]
mass: 10.811000
- symbol: B # 47
coordinates: [ 0.1876048500000000, 0.4085583200000000, 0.5855729700000000 ]
mass: 10.811000
- symbol: B # 48
coordinates: [ 0.3999989100000000, 0.2500000000000000, 0.3691636200000000 ]
mass: 10.811000
- symbol: B # 49
coordinates: [ 0.1876048500000000, 0.5914416800000000, 0.4144270300000000 ]
mass: 10.811000
- symbol: B # 50
coordinates: [ 0.3123951500000000, 0.5914416800000000, 0.0855729700000000 ]
mass: 10.811000
- symbol: B # 51
coordinates: [ 0.1646166500000000, 0.2500000000000000, 0.9207192700000000 ]
mass: 10.811000
- symbol: B # 52
coordinates: [ 0.3353833500000000, 0.2500000000000000, 0.5792807300000000 ]
mass: 10.811000
- symbol: B # 53
coordinates: [ 0.3353833500000000, 0.7500000000000000, 0.4207192700000000 ]
mass: 10.811000
- symbol: B # 54
coordinates: [ 0.1646166500000000, 0.7500000000000000, 0.0792807300000000 ]
mass: 10.811000
- symbol: B # 55
coordinates: [ 0.5836425400000000, 0.7500000000000000, 0.2189348300000000 ]
mass: 10.811000
- symbol: B # 56
coordinates: [ 0.9163574600000000, 0.7500000000000000, 0.2810651700000000 ]
mass: 10.811000
- symbol: B # 57
coordinates: [ 0.4163574600000000, 0.7500000000000000, 0.2189348300000000 ]
mass: 10.811000
- symbol: B # 58
coordinates: [ 0.0836425400000000, 0.7500000000000000, 0.2810651700000000 ]
mass: 10.811000
- symbol: B # 59
coordinates: [ 0.1000010900000000, 0.2500000000000000, 0.1308363800000000 ]
mass: 10.811000
- symbol: B # 60
coordinates: [ 0.8999989100000000, 0.2500000000000000, 0.1308363800000000 ]
mass: 10.811000
- symbol: Al # 61
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 62
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 63
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 64
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 26.981539
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.