mp-3151-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.4577647200000001, 0.0000000000000000, -0.0097163100000000 ] # a
- [ 0.0000000000000000, 8.4707243900000009, 0.0000000000000000 ] # b
- [ -4.2031936800000000, 0.0000000000000000, 8.2608639400000001 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.1819599000000000, 0.8761955500000000, 0.8649161000000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.8180401000000000, 0.1238044500000000, 0.1350839000000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.1819599000000000, 0.1238044500000000, 0.3649161000000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.8180401000000000, 0.8761955500000000, 0.6350839000000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.3137015500000000, 0.8814241500000000, 0.6151672000000000 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.6862984500000000, 0.8814241500000000, 0.8848328000000000 ]
mass: 6.941000
- symbol: Li # 7
coordinates: [ 0.6862984500000000, 0.1185758500000000, 0.3848328000000000 ]
mass: 6.941000
- symbol: Li # 8
coordinates: [ 0.3137015500000000, 0.1185758500000000, 0.1151672000000000 ]
mass: 6.941000
- symbol: Li # 9
coordinates: [ 0.5421944800000000, 0.8966753700000000, 0.1251165700000000 ]
mass: 6.941000
- symbol: Li # 10
coordinates: [ 0.4578055200000000, 0.8966753700000000, 0.3748834300000000 ]
mass: 6.941000
- symbol: Li # 11
coordinates: [ 0.4578055200000000, 0.1033246300000000, 0.8748834300000000 ]
mass: 6.941000
- symbol: Li # 12
coordinates: [ 0.5421944800000000, 0.1033246300000000, 0.6251165700000000 ]
mass: 6.941000
- symbol: Li # 13
coordinates: [ 0.6819599000000000, 0.3761955500000000, 0.8649161000000000 ]
mass: 6.941000
- symbol: Li # 14
coordinates: [ 0.3180401000000000, 0.6238044500000000, 0.1350839000000000 ]
mass: 6.941000
- symbol: Li # 15
coordinates: [ 0.6819599000000000, 0.6238044500000000, 0.3649161000000000 ]
mass: 6.941000
- symbol: Li # 16
coordinates: [ 0.3180401000000000, 0.3761955500000000, 0.6350839000000000 ]
mass: 6.941000
- symbol: Li # 17
coordinates: [ 0.8137015500000000, 0.3814241500000000, 0.6151672000000000 ]
mass: 6.941000
- symbol: Li # 18
coordinates: [ 0.1862984500000000, 0.3814241500000000, 0.8848328000000000 ]
mass: 6.941000
- symbol: Li # 19
coordinates: [ 0.1862984500000000, 0.6185758500000000, 0.3848328000000000 ]
mass: 6.941000
- symbol: Li # 20
coordinates: [ 0.8137015500000000, 0.6185758500000000, 0.1151672000000000 ]
mass: 6.941000
- symbol: Li # 21
coordinates: [ 0.0421944800000000, 0.3966753700000000, 0.1251165700000000 ]
mass: 6.941000
- symbol: Li # 22
coordinates: [ 0.9578055200000000, 0.3966753700000000, 0.3748834300000000 ]
mass: 6.941000
- symbol: Li # 23
coordinates: [ 0.9578055200000000, 0.6033246300000000, 0.8748834300000000 ]
mass: 6.941000
- symbol: Li # 24
coordinates: [ 0.0421944800000000, 0.6033246300000000, 0.6251165700000000 ]
mass: 6.941000
- symbol: O # 25
coordinates: [ 0.4416102400000000, 0.3899222000000000, 0.8866584000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.4416102400000000, 0.6100778000000000, 0.3866584000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.5583897600000000, 0.3899222000000000, 0.6133416000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.5583897600000000, 0.6100778000000000, 0.1133416000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1665331200000000, 0.8764377900000000, 0.3632949100000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8334668800000000, 0.8764377900000000, 0.1367050900000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8334668800000000, 0.1235622100000000, 0.6367050900000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.1665331200000000, 0.1235622100000000, 0.8632949100000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.4394220000000000, 0.8637873000000000, 0.8814145000000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.5605780000000000, 0.8637873000000000, 0.6185855000000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.5605780000000000, 0.1362127000000000, 0.1185855000000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.4394220000000000, 0.1362127000000000, 0.3814145000000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.6949202799999999, 0.8747898100000000, 0.3684698000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.3050797200000000, 0.8747898100000000, 0.1315302000000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.3050797200000000, 0.1252101900000000, 0.6315302000000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.6949202799999999, 0.1252101900000000, 0.8684698000000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.9416102400000000, 0.8899222000000000, 0.8866584000000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.9416102400000000, 0.1100778000000000, 0.3866584000000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.0583897600000000, 0.8899222000000000, 0.6133416000000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.0583897600000000, 0.1100778000000000, 0.1133416000000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.6665331200000000, 0.3764377900000000, 0.3632949100000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.3334668800000000, 0.3764377900000000, 0.1367050900000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.3334668800000000, 0.6235622100000000, 0.6367050900000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.6665331200000000, 0.6235622100000000, 0.8632949100000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.9394220000000000, 0.3637873000000000, 0.8814145000000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.0605780000000000, 0.3637873000000000, 0.6185855000000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.0605780000000000, 0.6362127000000000, 0.1185855000000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.9394220000000000, 0.6362127000000000, 0.3814145000000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.1949202800000000, 0.3747898100000000, 0.3684698000000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.8050797200000001, 0.3747898100000000, 0.1315302000000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.8050797200000001, 0.6252101900000000, 0.6315302000000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.1949202800000000, 0.6252101900000000, 0.8684698000000000 ]
mass: 15.999400
- symbol: Ta # 57
coordinates: [ 0.5790095000000000, 0.6411544800000000, 0.6247895600000000 ]
mass: 180.947880
- symbol: Ta # 58
coordinates: [ 0.4209905000000000, 0.6411544800000000, 0.8752104400000000 ]
mass: 180.947880
- symbol: Ta # 59
coordinates: [ 0.4209905000000000, 0.3588455200000000, 0.3752104400000000 ]
mass: 180.947880
- symbol: Ta # 60
coordinates: [ 0.5790095000000000, 0.3588455200000000, 0.1247895600000000 ]
mass: 180.947880
- symbol: Ta # 61
coordinates: [ 0.0790095000000000, 0.1411544800000000, 0.6247895600000000 ]
mass: 180.947880
- symbol: Ta # 62
coordinates: [ 0.9209905000000000, 0.1411544800000000, 0.8752104400000000 ]
mass: 180.947880
- symbol: Ta # 63
coordinates: [ 0.9209905000000000, 0.8588455200000000, 0.3752104400000000 ]
mass: 180.947880
- symbol: Ta # 64
coordinates: [ 0.0790095000000000, 0.8588455200000000, 0.1247895600000000 ]
mass: 180.947880
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.