mp-24142-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.3384861499999996, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 7.1247597899999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 6.4435230099999998 ] # c
points:
- symbol: H # 1
coordinates: [ 0.3421427100000000, 0.1399723800000000, 0.1334209800000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.1578572900000000, 0.8600276200000000, 0.6334209800000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.1578572900000000, 0.1399723800000000, 0.3665790200000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.3421427100000000, 0.8600276200000000, 0.8665790200000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.3421427100000000, 0.3600276200000000, 0.1334209800000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.3421427100000000, 0.6399723800000000, 0.8665790200000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.1578572900000000, 0.3600276200000000, 0.3665790200000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.1578572900000000, 0.6399723800000000, 0.6334209800000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.8421427100000000, 0.6399723800000000, 0.6334209800000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.6578572900000000, 0.3600276200000000, 0.1334209800000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.6578572900000000, 0.6399723800000000, 0.8665790200000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.8421427100000000, 0.3600276200000000, 0.3665790200000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.8421427100000000, 0.8600276200000000, 0.6334209800000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.8421427100000000, 0.1399723800000000, 0.3665790200000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.6578572900000000, 0.8600276200000000, 0.8665790200000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.6578572900000000, 0.1399723800000000, 0.1334209800000000 ]
mass: 1.007940
- symbol: O # 17
coordinates: [ 0.1795092200000000, 0.7500000000000000, 0.5468261900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6795092200000000, 0.7500000000000000, 0.9531738100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8204907800000000, 0.7500000000000000, 0.5468261900000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3204907800000000, 0.7500000000000000, 0.9531738100000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6795092200000000, 0.2500000000000000, 0.0468261900000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1795092200000000, 0.2500000000000000, 0.4531738100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3204907800000000, 0.2500000000000000, 0.0468261900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8204907800000000, 0.2500000000000000, 0.4531738100000000 ]
mass: 15.999400
- symbol: F # 25
coordinates: [ 0.3762219500000000, 0.0423345800000000, 0.6922857400000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.9294400400000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.5705599600000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.3762219500000000, 0.9576654200000000, 0.3077142600000000 ]
mass: 18.998403
- symbol: F # 29
coordinates: [ 0.1237780500000000, 0.5423345800000000, 0.1922857400000000 ]
mass: 18.998403
- symbol: F # 30
coordinates: [ 0.1237780500000000, 0.9576654200000000, 0.1922857400000000 ]
mass: 18.998403
- symbol: F # 31
coordinates: [ 0.3762219500000000, 0.5423345800000000, 0.3077142600000000 ]
mass: 18.998403
- symbol: F # 32
coordinates: [ 0.1237780500000000, 0.4576654200000000, 0.8077142600000000 ]
mass: 18.998403
- symbol: F # 33
coordinates: [ 0.1237780500000000, 0.0423345800000000, 0.8077142600000000 ]
mass: 18.998403
- symbol: F # 34
coordinates: [ 0.3762219500000000, 0.4576654200000000, 0.6922857400000000 ]
mass: 18.998403
- symbol: F # 35
coordinates: [ 0.8762219500000000, 0.5423345800000000, 0.1922857400000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.4294400400000000 ]
mass: 18.998403
- symbol: F # 37
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.0705599600000000 ]
mass: 18.998403
- symbol: F # 38
coordinates: [ 0.8762219500000000, 0.4576654200000000, 0.8077142600000000 ]
mass: 18.998403
- symbol: F # 39
coordinates: [ 0.6237780500000000, 0.0423345800000000, 0.6922857400000000 ]
mass: 18.998403
- symbol: F # 40
coordinates: [ 0.6237780500000000, 0.4576654200000000, 0.6922857400000000 ]
mass: 18.998403
- symbol: F # 41
coordinates: [ 0.8762219500000000, 0.0423345800000000, 0.8077142600000000 ]
mass: 18.998403
- symbol: F # 42
coordinates: [ 0.6237780500000000, 0.9576654200000000, 0.3077142600000000 ]
mass: 18.998403
- symbol: F # 43
coordinates: [ 0.6237780500000000, 0.5423345800000000, 0.3077142600000000 ]
mass: 18.998403
- symbol: F # 44
coordinates: [ 0.8762219500000000, 0.9576654200000000, 0.1922857400000000 ]
mass: 18.998403
- symbol: Mg # 45
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 24.305000
- symbol: Mg # 46
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 24.305000
- symbol: Mg # 47
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 24.305000
- symbol: Mg # 48
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 24.305000
- symbol: Al # 49
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 50
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 26.981539
- symbol: Al # 51
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 52
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 26.981539
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
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.