mp-14638-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.8542115700000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -2.9271057800000002, 5.0698959300000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 28.4882081999999990 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9292127900000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7374538700000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2625461300000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0707872100000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5958794600000000 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.4041205400000000 ]
mass: 6.941000
- symbol: F # 7
coordinates: [ 0.3127202100000000, 0.1563601100000000, 0.9618228100000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.0206131200000000, 0.5103065600000000, 0.7048438600000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.8436398899999999, 0.1563601100000000, 0.9618228100000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.8436398899999999, 0.6872797899999999, 0.9618228100000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.4896934400000000, 0.5103065600000000, 0.7048438600000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.4896934400000000, 0.9793868800000000, 0.7048438600000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.5182095200000000, 0.0364190500000000, 0.8742465900000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.5182095200000000, 0.4817904800000000, 0.8742465900000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.9635809500000000, 0.4817904800000000, 0.8742465900000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.3697523900000000, 0.1848761900000000, 0.7924200700000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.8151238100000000, 0.6302476100000000, 0.7924200700000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.8151238100000000, 0.1848761900000000, 0.7924200700000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.9793868800000000, 0.4896934400000000, 0.2951561400000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.6872797899999999, 0.8436398899999999, 0.0381771900000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.5103065600000000, 0.4896934400000000, 0.2951561400000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.5103065600000000, 0.0206131200000000, 0.2951561400000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.1563601100000000, 0.8436398899999999, 0.0381771900000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.1563601100000000, 0.3127202100000000, 0.0381771900000000 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.1848761900000000, 0.3697523900000000, 0.2075799300000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.1848761900000000, 0.8151238100000000, 0.2075799300000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.6302476100000000, 0.8151238100000000, 0.2075799300000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.0364190500000000, 0.5182095200000000, 0.1257534100000000 ]
mass: 18.998403
- symbol: F # 29
coordinates: [ 0.4817904800000000, 0.9635809500000000, 0.1257534100000000 ]
mass: 18.998403
- symbol: F # 30
coordinates: [ 0.4817904800000000, 0.5182095200000000, 0.1257534100000000 ]
mass: 18.998403
- symbol: F # 31
coordinates: [ 0.6460535500000000, 0.8230267700000000, 0.6284894700000000 ]
mass: 18.998403
- symbol: F # 32
coordinates: [ 0.3539464500000000, 0.1769732300000000, 0.3715105300000000 ]
mass: 18.998403
- symbol: F # 33
coordinates: [ 0.1769732300000000, 0.8230267700000000, 0.6284894700000000 ]
mass: 18.998403
- symbol: F # 34
coordinates: [ 0.1769732300000000, 0.3539464500000000, 0.6284894700000000 ]
mass: 18.998403
- symbol: F # 35
coordinates: [ 0.8230267700000000, 0.1769732300000000, 0.3715105300000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.8230267700000000, 0.6460535500000000, 0.3715105300000000 ]
mass: 18.998403
- symbol: F # 37
coordinates: [ 0.8515428600000000, 0.7030857200000000, 0.5409132600000000 ]
mass: 18.998403
- symbol: F # 38
coordinates: [ 0.8515428600000000, 0.1484571400000000, 0.5409132600000000 ]
mass: 18.998403
- symbol: F # 39
coordinates: [ 0.2969142800000000, 0.1484571400000000, 0.5409132600000000 ]
mass: 18.998403
- symbol: F # 40
coordinates: [ 0.7030857200000000, 0.8515428600000000, 0.4590867400000000 ]
mass: 18.998403
- symbol: F # 41
coordinates: [ 0.1484571400000000, 0.2969142800000000, 0.4590867400000000 ]
mass: 18.998403
- symbol: F # 42
coordinates: [ 0.1484571400000000, 0.8515428600000000, 0.4590867400000000 ]
mass: 18.998403
- symbol: Ga # 43
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 69.723000
- symbol: Ga # 44
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 69.723000
- symbol: Ga # 45
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 69.723000
- symbol: Ga # 46
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 69.723000
- symbol: Ga # 47
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 69.723000
- symbol: Ga # 48
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 69.723000
- symbol: Rb # 49
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9502184900000000 ]
mass: 85.467800
- symbol: Rb # 50
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7164481800000000 ]
mass: 85.467800
- symbol: Rb # 51
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7941514500000000 ]
mass: 85.467800
- symbol: Rb # 52
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8725152200000000 ]
mass: 85.467800
- symbol: Rb # 53
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2835518200000000 ]
mass: 85.467800
- symbol: Rb # 54
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0497815100000000 ]
mass: 85.467800
- symbol: Rb # 55
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1274847800000000 ]
mass: 85.467800
- symbol: Rb # 56
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2058485500000000 ]
mass: 85.467800
- symbol: Rb # 57
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6168851600000000 ]
mass: 85.467800
- symbol: Rb # 58
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3831148400000000 ]
mass: 85.467800
- symbol: Rb # 59
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4608181100000000 ]
mass: 85.467800
- symbol: Rb # 60
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5391818900000001 ]
mass: 85.467800
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
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.