mp-17240-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.8624533200000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 10.8624533200000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 6.2958382300000002 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.7845885200000000, 0.4268495700000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.0731504300000000, 0.2845885200000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.2154114800000000, 0.5731504300000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.9268495700000000, 0.7154114800000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.8926422400000000, 0.2340174500000000, 0.7436252100000000 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.7340174500000000, 0.6073577600000000, 0.2436252100000000 ]
mass: 6.941000
- symbol: Li # 7
coordinates: [ 0.1073577600000000, 0.7659825500000000, 0.2563747900000000 ]
mass: 6.941000
- symbol: Li # 8
coordinates: [ 0.1073577600000000, 0.7659825500000000, 0.7436252100000000 ]
mass: 6.941000
- symbol: Li # 9
coordinates: [ 0.8926422400000000, 0.2340174500000000, 0.2563747900000000 ]
mass: 6.941000
- symbol: Li # 10
coordinates: [ 0.7340174500000000, 0.6073577600000000, 0.7563747900000000 ]
mass: 6.941000
- symbol: Li # 11
coordinates: [ 0.2659825500000000, 0.3926422400000000, 0.7563747900000000 ]
mass: 6.941000
- symbol: Li # 12
coordinates: [ 0.2659825500000000, 0.3926422400000000, 0.2436252100000000 ]
mass: 6.941000
- symbol: Li # 13
coordinates: [ 0.2845885200000000, 0.9268495700000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: Li # 14
coordinates: [ 0.5731504300000000, 0.7845885200000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 15
coordinates: [ 0.7154114800000000, 0.0731504300000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: Li # 16
coordinates: [ 0.4268495700000000, 0.2154114800000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 17
coordinates: [ 0.3926422400000000, 0.7340174500000000, 0.2436252100000000 ]
mass: 6.941000
- symbol: Li # 18
coordinates: [ 0.2340174500000000, 0.1073577600000000, 0.7436252100000000 ]
mass: 6.941000
- symbol: Li # 19
coordinates: [ 0.6073577600000000, 0.2659825500000000, 0.7563747900000000 ]
mass: 6.941000
- symbol: Li # 20
coordinates: [ 0.6073577600000000, 0.2659825500000000, 0.2436252100000000 ]
mass: 6.941000
- symbol: Li # 21
coordinates: [ 0.3926422400000000, 0.7340174500000000, 0.7563747900000000 ]
mass: 6.941000
- symbol: Li # 22
coordinates: [ 0.2340174500000000, 0.1073577600000000, 0.2563747900000000 ]
mass: 6.941000
- symbol: Li # 23
coordinates: [ 0.7659825500000000, 0.8926422400000000, 0.2563747900000000 ]
mass: 6.941000
- symbol: Li # 24
coordinates: [ 0.7659825500000000, 0.8926422400000000, 0.7436252100000000 ]
mass: 6.941000
- symbol: O # 25
coordinates: [ 0.9165993200000000, 0.8040109100000000, 0.7174578600000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6959890900000000, 0.4165993200000000, 0.2174578600000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.0834006800000000, 0.1959890900000000, 0.7174578600000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3040109100000000, 0.5834006800000000, 0.2174578600000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3040109100000000, 0.5834006800000000, 0.7825421400000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.0834006800000000, 0.1959890900000000, 0.2825421400000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.6959890900000000, 0.4165993200000000, 0.7825421400000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.9165993200000000, 0.8040109100000000, 0.2825421400000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.1607023300000000, 0.4340016500000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.9340016500000000, 0.3392976700000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.0659983500000000, 0.6607023300000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.8392976700000000, 0.5659983500000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.1745634400000000, 0.3934044200000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.8934044200000000, 0.3254365600000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.1065955800000000, 0.6745634400000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.8254365600000000, 0.6065955800000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.4165993200000000, 0.3040109100000000, 0.2174578600000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.1959890900000000, 0.9165993200000000, 0.7174578600000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.5834006800000000, 0.6959890900000000, 0.2174578600000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.8040109100000000, 0.0834006800000000, 0.7174578600000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.8040109100000000, 0.0834006800000000, 0.2825421400000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.5834006800000000, 0.6959890900000000, 0.7825421400000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.1959890900000000, 0.9165993200000000, 0.2825421400000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.4165993200000000, 0.3040109100000000, 0.7825421400000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.6607023300000000, 0.9340016500000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.4340016500000000, 0.8392976700000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.5659983500000000, 0.1607023300000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.3392976700000000, 0.0659983500000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.6745634400000000, 0.8934044200000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.3934044200000000, 0.8254365600000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.6065955800000000, 0.1745634400000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.3254365600000000, 0.1065955800000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: Na # 57
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 58
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 59
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 60
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 61
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 62
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Si # 63
coordinates: [ 0.0746751900000000, 0.2802029100000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 64
coordinates: [ 0.2197970900000000, 0.5746751900000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 65
coordinates: [ 0.7802029100000000, 0.4253248100000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 66
coordinates: [ 0.9253248100000000, 0.7197970900000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 67
coordinates: [ 0.5746751900000000, 0.7802029100000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 68
coordinates: [ 0.7197970900000000, 0.0746751900000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 69
coordinates: [ 0.2802029100000000, 0.9253248100000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 70
coordinates: [ 0.4253248100000000, 0.2197970900000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Rb # 71
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 85.467800
- symbol: Rb # 72
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
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
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
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.