mp-3540-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.2901455899999998, 0.0000000000000000, 0.0040068600000000 ] # a
- [ 0.0000000000000000, 9.1856455799999992, 0.0000000000000000 ] # b
- [ -1.7939876400000001, 0.0000000000000000, 9.8150910000000007 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.2642506300000000, 0.5779206800000000, 0.0007817900000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.7357493700000000, 0.5779206800000000, 0.4992182100000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.2357493700000000, 0.9220793200000000, 0.9992182100000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.7642506300000000, 0.9220793200000000, 0.5007817900000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: Li # 7
coordinates: [ 0.5000000000000000, 0.5849955500000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: Li # 8
coordinates: [ 0.0000000000000000, 0.9150044500000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: Li # 9
coordinates: [ 0.7642506300000000, 0.0779206800000000, 0.0007817900000000 ]
mass: 6.941000
- symbol: Li # 10
coordinates: [ 0.2357493700000000, 0.0779206800000000, 0.4992182100000000 ]
mass: 6.941000
- symbol: Li # 11
coordinates: [ 0.7357493700000000, 0.4220793200000000, 0.9992182100000000 ]
mass: 6.941000
- symbol: Li # 12
coordinates: [ 0.2642506300000000, 0.4220793200000000, 0.5007817900000000 ]
mass: 6.941000
- symbol: Li # 13
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 14
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: Li # 15
coordinates: [ 0.0000000000000000, 0.0849955500000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: Li # 16
coordinates: [ 0.5000000000000000, 0.4150044500000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: O # 17
coordinates: [ 0.3663173600000000, 0.5916566800000000, 0.3704389500000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3647919800000000, 0.7588972300000000, 0.8680508500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6336826400000000, 0.5916566800000000, 0.1295610500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1336826400000000, 0.9083433200000000, 0.6295610500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8882197700000000, 0.5831945500000000, 0.8680864000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6352080200000000, 0.7588972300000000, 0.6319491500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1352080200000000, 0.7411027700000000, 0.1319491500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8647919800000000, 0.7411027700000000, 0.3680508500000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3882197700000000, 0.9168054500000000, 0.3680864000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1117802300000000, 0.5831945500000000, 0.6319136000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6117802300000000, 0.9168054500000000, 0.1319136000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8663173600000000, 0.9083433200000000, 0.8704389500000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.8663173600000000, 0.0916566800000000, 0.3704389500000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8647919800000000, 0.2588972300000000, 0.8680508500000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1336826400000000, 0.0916566800000000, 0.1295610500000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.6336826400000000, 0.4083433200000000, 0.6295610500000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.3882197700000000, 0.0831945500000000, 0.8680864000000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1352080200000000, 0.2588972300000000, 0.6319491500000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.6352080200000000, 0.2411027700000000, 0.1319491500000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.3647919800000000, 0.2411027700000000, 0.3680508500000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.8882197700000000, 0.4168054500000000, 0.3680864000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.6117802300000000, 0.0831945500000000, 0.6319136000000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.1117802300000000, 0.4168054500000000, 0.1319136000000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.3663173600000000, 0.4083433200000000, 0.8704389500000000 ]
mass: 15.999400
- symbol: Sn # 41
coordinates: [ 0.0000000000000000, 0.5828456800000000, 0.2500000000000000 ]
mass: 118.710000
- symbol: Sn # 42
coordinates: [ 0.5000000000000000, 0.7502955400000000, 0.2500000000000000 ]
mass: 118.710000
- symbol: Sn # 43
coordinates: [ 0.0000000000000000, 0.7497044600000000, 0.7500000000000000 ]
mass: 118.710000
- symbol: Sn # 44
coordinates: [ 0.5000000000000000, 0.9171543200000000, 0.7500000000000000 ]
mass: 118.710000
- symbol: Sn # 45
coordinates: [ 0.5000000000000000, 0.0828456800000000, 0.2500000000000000 ]
mass: 118.710000
- symbol: Sn # 46
coordinates: [ 0.0000000000000000, 0.2502955400000000, 0.2500000000000000 ]
mass: 118.710000
- symbol: Sn # 47
coordinates: [ 0.5000000000000000, 0.2497044600000000, 0.7500000000000000 ]
mass: 118.710000
- symbol: Sn # 48
coordinates: [ 0.0000000000000000, 0.4171543200000000, 0.7500000000000000 ]
mass: 118.710000
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
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.