mp-3368-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.5173585500000000, 0.0000000000000000, -0.0279592400000000 ] # a
- [ 0.0000000000000000, 5.0414680699999996, 0.0000000000000000 ] # b
- [ -4.5556958200000004, 0.0000000000000000, 14.6912635700000003 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.7570322600000000, 0.7429337400000000, 0.9193766000000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.7570322600000000, 0.7570662600000000, 0.4193766000000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.2429677400000000, 0.2570662600000000, 0.0806234000000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.2429677400000000, 0.2429337400000000, 0.5806234000000000 ]
mass: 6.941000
- symbol: O # 5
coordinates: [ 0.5380589800000000, 0.0781718200000000, 0.1003726400000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.4619410200000000, 0.5781718200000000, 0.3996273600000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.4619410200000000, 0.9218281800000000, 0.8996273600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.5380589800000000, 0.4218281800000000, 0.6003726400000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8512688300000000, 0.9279230500000000, 0.0479994300000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1487311700000000, 0.4279230500000000, 0.4520005700000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1487311700000000, 0.0720769500000000, 0.9520005700000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8512688300000000, 0.5720769500000000, 0.5479994300000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.7242737500000000, 0.5795398400000000, 0.1552737100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7242737500000000, 0.9204601600000000, 0.6552737100000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2757262500000000, 0.4204601600000000, 0.8447262900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.2757262500000000, 0.0795398400000000, 0.3447262900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.5873635300000000, 0.5699190700000000, 0.7837168500000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.4126364700000000, 0.0699190700000000, 0.7162831500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.4126364700000000, 0.4300809300000000, 0.2162831500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5873635300000000, 0.9300809300000000, 0.2837168500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.2380972900000000, 0.5968158400000000, 0.6549814300000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7619027100000000, 0.0968158400000000, 0.8450185700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.7619027100000000, 0.4031841600000000, 0.3450185700000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2380972900000000, 0.9031841600000000, 0.1549814300000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.9137207800000000, 0.4176325900000000, 0.7154774699999999 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0862792200000000, 0.9176325900000000, 0.7845225300000001 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.0862792200000000, 0.5823674100000000, 0.2845225300000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9137207800000000, 0.0823674100000000, 0.2154774700000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3532763600000000, 0.8981913300000000, 0.5402863300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.6467236400000000, 0.3981913300000000, 0.9597136700000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.6467236400000000, 0.1018086700000000, 0.4597136700000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.3532763600000000, 0.6018086700000000, 0.0402863300000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.0029464700000000, 0.0676778200000000, 0.5987123500000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.9970535300000000, 0.5676778200000000, 0.9012876500000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.9970535300000000, 0.9323221800000000, 0.4012876500000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.0029464700000000, 0.4323221800000000, 0.0987123500000000 ]
mass: 15.999400
- symbol: Nb # 37
coordinates: [ 0.0189886700000000, 0.7567662600000000, 0.1646825600000000 ]
mass: 92.906380
- symbol: Nb # 38
coordinates: [ 0.9810113300000000, 0.2567662600000000, 0.3353174400000000 ]
mass: 92.906380
- symbol: Nb # 39
coordinates: [ 0.9810113300000000, 0.2432337400000000, 0.8353174400000000 ]
mass: 92.906380
- symbol: Nb # 40
coordinates: [ 0.0189886700000000, 0.7432337400000000, 0.6646825600000000 ]
mass: 92.906380
- symbol: Nb # 41
coordinates: [ 0.7494018099999999, 0.2531763600000000, 0.0743693000000000 ]
mass: 92.906380
- symbol: Nb # 42
coordinates: [ 0.2505981900000000, 0.7531763600000000, 0.4256307000000000 ]
mass: 92.906380
- symbol: Nb # 43
coordinates: [ 0.2505981900000000, 0.7468236400000000, 0.9256307000000000 ]
mass: 92.906380
- symbol: Nb # 44
coordinates: [ 0.7494018099999999, 0.2468236400000000, 0.5743693000000000 ]
mass: 92.906380
- symbol: Nb # 45
coordinates: [ 0.5094744800000000, 0.7640420000000000, 0.1687232700000000 ]
mass: 92.906380
- symbol: Nb # 46
coordinates: [ 0.4905255200000000, 0.2640420000000000, 0.3312767300000000 ]
mass: 92.906380
- symbol: Nb # 47
coordinates: [ 0.4905255200000000, 0.2359580000000000, 0.8312767300000000 ]
mass: 92.906380
- symbol: Nb # 48
coordinates: [ 0.5094744800000000, 0.7359580000000000, 0.6687232700000000 ]
mass: 92.906380
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.