mp-13868-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.1819779500000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.3550999200000007, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.8608624499999999 ] # c
points:
- symbol: F # 1
coordinates: [ 0.3612639200000000, 0.1559738600000000, 0.2723562200000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.1387360800000000, 0.8440261400000000, 0.7723562200000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.1099510300000000, 0.0932368400000000, 0.4968237600000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.3900489700000000, 0.9067631600000000, 0.9968237599999999 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.1400489700000000, 0.8432368400000000, 0.2468237600000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.3599510300000000, 0.1567631600000000, 0.7468237599999999 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.1112639200000000, 0.0940261400000000, 0.0223562200000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.3887360800000000, 0.9059738600000000, 0.5223562200000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.3612639200000000, 0.6559738600000000, 0.7723562200000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.1387360800000000, 0.3440261400000000, 0.2723562200000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.1099510300000000, 0.5932368400000000, 0.9968237599999999 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.3900489700000000, 0.4067631600000000, 0.4968237600000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.1400489700000000, 0.3432368400000000, 0.7468237599999999 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.3599510300000000, 0.6567631600000000, 0.2468237600000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.1112639200000000, 0.5940261400000000, 0.5223562200000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.3887360800000000, 0.4059738600000000, 0.0223562200000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.8612639200000000, 0.1559738600000000, 0.7723562200000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.6387360800000000, 0.8440261400000000, 0.2723562200000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.6099510299999999, 0.0932368400000000, 0.9968237599999999 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.8900489700000001, 0.9067631600000000, 0.4968237600000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.6400489700000001, 0.8432368400000000, 0.7468237599999999 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.8599510299999999, 0.1567631600000000, 0.2468237600000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.6112639200000000, 0.0940261400000000, 0.5223562200000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.8887360800000000, 0.9059738600000000, 0.0223562200000000 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.8612639200000000, 0.6559738600000000, 0.2723562200000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.6387360800000000, 0.3440261400000000, 0.7723562200000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.6099510299999999, 0.5932368400000000, 0.4968237600000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.8900489700000001, 0.4067631600000000, 0.9968237599999999 ]
mass: 18.998403
- symbol: F # 29
coordinates: [ 0.6400489700000001, 0.3432368400000000, 0.2468237600000000 ]
mass: 18.998403
- symbol: F # 30
coordinates: [ 0.8599510299999999, 0.6567631600000000, 0.7468237599999999 ]
mass: 18.998403
- symbol: F # 31
coordinates: [ 0.6112639200000000, 0.5940261400000000, 0.0223562200000000 ]
mass: 18.998403
- symbol: F # 32
coordinates: [ 0.8887360800000000, 0.4059738600000000, 0.5223562200000000 ]
mass: 18.998403
- symbol: Pd # 33
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7386400100000000 ]
mass: 106.420000
- symbol: Pd # 34
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.9886400100000000 ]
mass: 106.420000
- symbol: Pd # 35
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2386400100000000 ]
mass: 106.420000
- symbol: Pd # 36
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.4886400100000000 ]
mass: 106.420000
- symbol: Pd # 37
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2386400100000000 ]
mass: 106.420000
- symbol: Pd # 38
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.4886400100000000 ]
mass: 106.420000
- symbol: Pd # 39
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7386400100000000 ]
mass: 106.420000
- symbol: Pd # 40
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.9886400100000000 ]
mass: 106.420000
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.