mp-14704-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.1488868200000004, 0.0000000000000000, 0.0151387300000000 ] # a
- [ 0.0000000000000000, 16.3144090700000000, 0.0000000000000000 ] # b
- [ -1.7442513300000000, 0.0000000000000000, 6.3705121299999998 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.3650133400000000, 0.4463468300000000, 0.4144591100000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.6349866600000000, 0.9463468300000000, 0.0855408900000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.6349866600000000, 0.5536531700000000, 0.5855408900000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.3650133400000000, 0.0536531700000000, 0.9144591100000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.9393415899999999, 0.2050577300000000, 0.4555296600000000 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.0606584100000000, 0.7050577300000000, 0.0444703400000000 ]
mass: 6.941000
- symbol: Li # 7
coordinates: [ 0.0606584100000000, 0.7949422700000000, 0.5444703400000001 ]
mass: 6.941000
- symbol: Li # 8
coordinates: [ 0.9393415899999999, 0.2949422700000000, 0.9555296599999999 ]
mass: 6.941000
- symbol: Li # 9
coordinates: [ 0.8061561400000000, 0.0346666100000000, 0.4442892600000000 ]
mass: 6.941000
- symbol: Li # 10
coordinates: [ 0.1938438600000000, 0.5346666100000000, 0.0557107400000000 ]
mass: 6.941000
- symbol: Li # 11
coordinates: [ 0.1938438600000000, 0.9653333900000000, 0.5557107400000000 ]
mass: 6.941000
- symbol: Li # 12
coordinates: [ 0.8061561400000000, 0.4653333900000000, 0.9442892600000000 ]
mass: 6.941000
- symbol: Li # 13
coordinates: [ 0.2164510800000000, 0.2939472100000000, 0.3659945300000000 ]
mass: 6.941000
- symbol: Li # 14
coordinates: [ 0.7835489200000000, 0.7939472100000000, 0.1340054700000000 ]
mass: 6.941000
- symbol: Li # 15
coordinates: [ 0.7835489200000000, 0.7060527900000000, 0.6340054700000000 ]
mass: 6.941000
- symbol: Li # 16
coordinates: [ 0.2164510800000000, 0.2060527900000000, 0.8659945300000000 ]
mass: 6.941000
- symbol: Li # 17
coordinates: [ 0.0438859700000000, 0.0302022300000000, 0.1703572600000000 ]
mass: 6.941000
- symbol: Li # 18
coordinates: [ 0.9561140299999999, 0.5302022300000000, 0.3296427400000000 ]
mass: 6.941000
- symbol: Li # 19
coordinates: [ 0.9561140299999999, 0.9697977700000000, 0.8296427400000000 ]
mass: 6.941000
- symbol: Li # 20
coordinates: [ 0.0438859700000000, 0.4697977700000000, 0.6703572600000000 ]
mass: 6.941000
- symbol: Li # 21
coordinates: [ 0.5720377000000000, 0.9957739000000000, 0.6773514400000000 ]
mass: 6.941000
- symbol: Li # 22
coordinates: [ 0.4279623000000000, 0.4957739000000000, 0.8226485600000000 ]
mass: 6.941000
- symbol: Li # 23
coordinates: [ 0.4279623000000000, 0.0042261000000000, 0.3226485600000000 ]
mass: 6.941000
- symbol: Li # 24
coordinates: [ 0.5720377000000000, 0.5042261000000000, 0.1773514400000000 ]
mass: 6.941000
- symbol: B # 25
coordinates: [ 0.5862179900000000, 0.3645154200000000, 0.6620730800000000 ]
mass: 10.811000
- symbol: B # 26
coordinates: [ 0.4137820100000000, 0.8645154200000000, 0.8379269200000000 ]
mass: 10.811000
- symbol: B # 27
coordinates: [ 0.4137820100000000, 0.6354845800000000, 0.3379269200000000 ]
mass: 10.811000
- symbol: B # 28
coordinates: [ 0.5862179900000000, 0.1354845800000000, 0.1620730800000000 ]
mass: 10.811000
- symbol: B # 29
coordinates: [ 0.2147620000000000, 0.3789127800000000, 0.0020431800000000 ]
mass: 10.811000
- symbol: B # 30
coordinates: [ 0.7852380000000000, 0.8789127799999999, 0.4979568200000000 ]
mass: 10.811000
- symbol: B # 31
coordinates: [ 0.7852380000000000, 0.6210872200000001, 0.9979568200000000 ]
mass: 10.811000
- symbol: B # 32
coordinates: [ 0.2147620000000000, 0.1210872200000000, 0.5020431800000000 ]
mass: 10.811000
- symbol: B # 33
coordinates: [ 0.9410645100000000, 0.1153443400000000, 0.8101506900000000 ]
mass: 10.811000
- symbol: B # 34
coordinates: [ 0.0589354900000000, 0.6153443400000000, 0.6898493100000000 ]
mass: 10.811000
- symbol: B # 35
coordinates: [ 0.0589354900000000, 0.8846556600000000, 0.1898493100000000 ]
mass: 10.811000
- symbol: B # 36
coordinates: [ 0.9410645100000000, 0.3846556600000000, 0.3101506900000000 ]
mass: 10.811000
- symbol: O # 37
coordinates: [ 0.5079042300000000, 0.1744141800000000, 0.9710326700000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.4920957700000000, 0.6744141800000000, 0.5289673300000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.4920957700000000, 0.8255858200000000, 0.0289673300000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.5079042300000000, 0.3255858200000000, 0.4710326700000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.6494323100000000, 0.3144229100000000, 0.8361700700000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.3505676900000000, 0.8144229100000000, 0.6638299300000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.3505676900000000, 0.6855770900000000, 0.1638299300000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.6494323100000000, 0.1855770900000000, 0.3361700700000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.5906735900000000, 0.4475819100000000, 0.6756602600000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.4093264100000000, 0.9475819100000000, 0.8243397400000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.4093264100000000, 0.5524180900000000, 0.3243397400000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.5906735900000000, 0.0524180900000000, 0.1756602600000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.3825318600000000, 0.4259235900000000, 0.0423378200000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.6174681400000001, 0.9259235900000000, 0.4576621800000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.6174681400000001, 0.5740764100000000, 0.9576621800000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.3825318600000000, 0.0740764100000000, 0.5423378200000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.2411285300000000, 0.2033222700000000, 0.5593407900000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.7588714700000000, 0.7033222700000000, 0.9406592100000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.7588714700000000, 0.7966777300000000, 0.4406592100000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.2411285300000000, 0.2966777300000000, 0.0593407900000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.0358880100000000, 0.4117659500000000, 0.9154844500000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.9641119900000000, 0.9117659500000000, 0.5845155500000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.9641119900000000, 0.5882340500000000, 0.0845155500000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.0358880100000000, 0.0882340500000000, 0.4154844500000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.7764706900000000, 0.4316924000000000, 0.2286903700000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.2235293100000000, 0.9316924000000000, 0.2713096300000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.2235293100000000, 0.5683076000000000, 0.7713096300000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.7764706900000000, 0.0683076000000000, 0.7286903700000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.9226952600000000, 0.1989180200000000, 0.7706467700000000 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.0773047400000000, 0.6989180200000000, 0.7293532300000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.0773047400000000, 0.8010819800000000, 0.2293532300000000 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.9226952600000000, 0.3010819800000000, 0.2706467700000000 ]
mass: 15.999400
- symbol: O # 69
coordinates: [ 0.1087577300000000, 0.0785278000000000, 0.9243306700000000 ]
mass: 15.999400
- symbol: O # 70
coordinates: [ 0.8912422700000000, 0.5785278000000000, 0.5756693300000000 ]
mass: 15.999400
- symbol: O # 71
coordinates: [ 0.8912422700000000, 0.9214722000000000, 0.0756693300000000 ]
mass: 15.999400
- symbol: O # 72
coordinates: [ 0.1087577300000000, 0.4214722000000000, 0.4243306700000000 ]
mass: 15.999400
- symbol: Y # 73
coordinates: [ 0.5812522600000000, 0.1901245000000000, 0.6530599200000000 ]
mass: 88.905850
- symbol: Y # 74
coordinates: [ 0.4187477400000000, 0.6901245000000000, 0.8469400800000000 ]
mass: 88.905850
- symbol: Y # 75
coordinates: [ 0.4187477400000000, 0.8098755000000000, 0.3469400800000000 ]
mass: 88.905850
- symbol: Y # 76
coordinates: [ 0.5812522600000000, 0.3098755000000000, 0.1530599200000000 ]
mass: 88.905850
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
- 73
- 74
- 75
- 76
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.