mp-18065-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.3366814600000003, 0.0000000000000000, -0.0070178100000000 ] # a
- [ 0.0000000000000000, 5.3591664300000001, 0.0000000000000000 ] # b
- [ -4.5737150399999997, 0.0000000000000000, 18.7499036299999986 ] # c
points:
- symbol: F # 1
coordinates: [ 0.3408720200000000, 0.9532240600000000, 0.0652596600000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.6591279799999999, 0.9532240600000000, 0.4347403400000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.6591279799999999, 0.0467759400000000, 0.9347403399999999 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.3408720200000000, 0.0467759400000000, 0.5652596600000001 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.8432342100000000, 0.9699079500000000, 0.8244133100000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.1567657900000000, 0.9699079500000000, 0.6755866900000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.1567657900000000, 0.0300920500000000, 0.1755866900000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.8432342100000000, 0.0300920500000000, 0.3244133100000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.9974568700000001, 0.7175631000000000, 0.9401439000000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.0025431300000000, 0.7175631000000000, 0.5598561000000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.0025431300000000, 0.2824369000000000, 0.0598561000000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.9974568700000001, 0.2824369000000000, 0.4401439000000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.5351287100000000, 0.4091956500000000, 0.4362819500000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.4648712900000000, 0.4091956500000000, 0.0637180500000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.4648712900000000, 0.5908043500000000, 0.5637180500000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.5351287100000000, 0.5908043500000000, 0.9362819500000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.3826015400000000, 0.1390554800000000, 0.3182493500000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.6173984600000000, 0.1390554800000000, 0.1817506500000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.6173984600000000, 0.8609445200000000, 0.6817506500000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.3826015400000000, 0.8609445200000000, 0.8182493500000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.2594394100000000, 0.5130863600000000, 0.6740049299999999 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.7405605900000000, 0.5130863600000000, 0.8259950700000001 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.7405605900000000, 0.4869136400000000, 0.3259950700000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.2594394100000000, 0.4869136400000000, 0.1740049300000000 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.2259406600000000, 0.6378876100000000, 0.3076496700000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.7740593400000000, 0.6378876100000000, 0.1923503300000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.7740593400000000, 0.3621123900000000, 0.6923503300000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.2259406600000000, 0.3621123900000000, 0.8076496700000000 ]
mass: 18.998403
- symbol: Al # 29
coordinates: [ 0.6814026600000000, 0.7733832300000000, 0.8805018500000000 ]
mass: 26.981539
- symbol: Al # 30
coordinates: [ 0.3185973400000000, 0.7733832300000000, 0.6194981500000000 ]
mass: 26.981539
- symbol: Al # 31
coordinates: [ 0.6814026600000000, 0.2266167700000000, 0.3805018500000000 ]
mass: 26.981539
- symbol: Al # 32
coordinates: [ 0.3185973400000000, 0.2266167700000000, 0.1194981500000000 ]
mass: 26.981539
- symbol: Ca # 33
coordinates: [ 0.0000000000000000, 0.6764729000000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Ca # 34
coordinates: [ 0.5000000000000000, 0.2049366000000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Ca # 35
coordinates: [ 0.0000000000000000, 0.3235271000000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ca # 36
coordinates: [ 0.5000000000000000, 0.7950634000000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ba # 37
coordinates: [ 0.8181166400000000, 0.2392702500000000, 0.5673577000000000 ]
mass: 137.327000
- symbol: Ba # 38
coordinates: [ 0.1818833600000000, 0.2392702500000000, 0.9326423000000000 ]
mass: 137.327000
- symbol: Ba # 39
coordinates: [ 0.1818833600000000, 0.7607297500000000, 0.4326423000000000 ]
mass: 137.327000
- symbol: Ba # 40
coordinates: [ 0.8181166400000000, 0.7607297500000000, 0.0673577000000000 ]
mass: 137.327000
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
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.