mp-6693-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.8320339299999997, 0.0000000000000000, 0.0318420600000000 ] # a
- [ 0.0000000000000000, 8.9259548399999993, 0.0000000000000000 ] # b
- [ -1.4600477100000000, 0.0000000000000000, 5.0556758100000003 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8510907800000000, 0.4803683100000000, 0.4947396000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1489092200000000, 0.4803683100000000, 0.0052604000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.1489092200000000, 0.5196316900000000, 0.5052604000000001 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8510907800000000, 0.5196316900000000, 0.9947395999999999 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8608854600000000, 0.2489551600000000, 0.8260266700000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1391145400000000, 0.2489551600000000, 0.6739733300000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1391145400000000, 0.7510448400000000, 0.1739733300000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8608854600000000, 0.7510448400000000, 0.3260266700000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6154800800000000, 0.5898915800000000, 0.1442321100000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3845199200000000, 0.5898915800000000, 0.3557678900000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3845199200000000, 0.4101084200000000, 0.8557678900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.6154800800000000, 0.4101084200000000, 0.6442321100000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3510907800000000, 0.9803683100000000, 0.4947396000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6489092200000000, 0.9803683100000000, 0.0052604000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6489092200000000, 0.0196316900000000, 0.5052604000000001 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3510907800000000, 0.0196316900000000, 0.9947395999999999 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3608854600000000, 0.7489551600000000, 0.8260266700000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6391145400000000, 0.7489551600000000, 0.6739733300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6391145400000000, 0.2510448400000000, 0.1739733300000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3608854600000000, 0.2510448400000000, 0.3260266700000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1154800800000000, 0.0898915800000000, 0.1442321100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8845199200000000, 0.0898915800000000, 0.3557678900000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8845199200000000, 0.9101084200000000, 0.8557678900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.1154800800000000, 0.9101084200000000, 0.6442321100000000 ]
mass: 15.999400
- symbol: Si # 25
coordinates: [ 0.7864681900000000, 0.4065219400000000, 0.7303995700000000 ]
mass: 28.085500
- symbol: Si # 26
coordinates: [ 0.2135318100000000, 0.4065219400000000, 0.7696004300000000 ]
mass: 28.085500
- symbol: Si # 27
coordinates: [ 0.2135318100000000, 0.5934780600000000, 0.2696004300000000 ]
mass: 28.085500
- symbol: Si # 28
coordinates: [ 0.7864681900000000, 0.5934780600000000, 0.2303995700000000 ]
mass: 28.085500
- symbol: Si # 29
coordinates: [ 0.2864681900000000, 0.9065219400000000, 0.7303995700000000 ]
mass: 28.085500
- symbol: Si # 30
coordinates: [ 0.7135318100000000, 0.9065219400000000, 0.7696004300000000 ]
mass: 28.085500
- symbol: Si # 31
coordinates: [ 0.7135318100000000, 0.0934780600000000, 0.2696004300000000 ]
mass: 28.085500
- symbol: Si # 32
coordinates: [ 0.2864681900000000, 0.0934780600000000, 0.2303995700000000 ]
mass: 28.085500
- symbol: Ca # 33
coordinates: [ 0.0000000000000000, 0.2990948100000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ca # 34
coordinates: [ 0.0000000000000000, 0.7009051900000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Ca # 35
coordinates: [ 0.5000000000000000, 0.7990948100000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ca # 36
coordinates: [ 0.5000000000000000, 0.2009051900000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Zn # 37
coordinates: [ 0.0000000000000000, 0.9059870400000000, 0.2500000000000000 ]
mass: 65.409000
- symbol: Zn # 38
coordinates: [ 0.0000000000000000, 0.0940129600000000, 0.7500000000000000 ]
mass: 65.409000
- symbol: Zn # 39
coordinates: [ 0.5000000000000000, 0.4059870400000000, 0.2500000000000000 ]
mass: 65.409000
- symbol: Zn # 40
coordinates: [ 0.5000000000000000, 0.5940129600000000, 0.7500000000000000 ]
mass: 65.409000
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.