mp-14708-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.7219387499999996, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 6.7219387499999996, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.2252760800000004 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8560729300000000, 0.3230193100000000, 0.9565192400000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1439270700000000, 0.6769806900000001, 0.4565192400000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3230193100000000, 0.8560729300000000, 0.0434807600000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8230193099999999, 0.6439270700000000, 0.7065192400000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1769806900000000, 0.3560729300000000, 0.2065192400000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6439270700000000, 0.8230193099999999, 0.2934807600000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3560729300000000, 0.1769806900000000, 0.7934807600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6769806900000001, 0.1439270700000000, 0.5434807600000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6624713700000000, 0.9325670200000000, 0.9292081500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3375286300000000, 0.0674329800000000, 0.4292081500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.9325670200000000, 0.6624713700000000, 0.0707918500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.4325670200000000, 0.8375286300000000, 0.6792081500000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.5674329800000000, 0.1624713700000000, 0.1792081500000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8375286300000000, 0.4325670200000000, 0.3207918500000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1624713700000000, 0.5674329800000000, 0.8207918500000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.0674329800000000, 0.3375286300000000, 0.5707918500000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8030856800000000, 0.1969143200000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3030856800000000, 0.3030856800000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6969143200000000, 0.6969143200000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1969143200000000, 0.8030856800000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0794956900000000, 0.9632322300000000, 0.6203224100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5367677700000000, 0.5794956900000000, 0.8703224100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4632322300000000, 0.4205043100000000, 0.3703224100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5794956900000000, 0.5367677700000000, 0.1296775900000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.4205043100000000, 0.4632322300000000, 0.6296775900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.9205043100000000, 0.0367677700000000, 0.1203224100000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9632322300000000, 0.0794956900000000, 0.3796775900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0367677700000000, 0.9205043100000000, 0.8796775900000000 ]
mass: 15.999400
- symbol: Ge # 29
coordinates: [ 0.8505858400000000, 0.1010934200000000, 0.8826356500000000 ]
mass: 72.640000
- symbol: Ge # 30
coordinates: [ 0.1494141600000000, 0.8989065800000000, 0.3826356500000000 ]
mass: 72.640000
- symbol: Ge # 31
coordinates: [ 0.1010934200000000, 0.8505858400000000, 0.1173643500000000 ]
mass: 72.640000
- symbol: Ge # 32
coordinates: [ 0.6010934200000000, 0.6494141600000000, 0.6326356500000000 ]
mass: 72.640000
- symbol: Ge # 33
coordinates: [ 0.3989065800000000, 0.3505858400000000, 0.1326356500000000 ]
mass: 72.640000
- symbol: Ge # 34
coordinates: [ 0.6494141600000000, 0.6010934200000000, 0.3673643500000000 ]
mass: 72.640000
- symbol: Ge # 35
coordinates: [ 0.3505858400000000, 0.3989065800000000, 0.8673643500000000 ]
mass: 72.640000
- symbol: Ge # 36
coordinates: [ 0.8989065800000000, 0.1494141600000000, 0.6173643500000000 ]
mass: 72.640000
- symbol: Tm # 37
coordinates: [ 0.6441338000000000, 0.1282154200000000, 0.3640264000000000 ]
mass: 168.934210
- symbol: Tm # 38
coordinates: [ 0.3558662000000000, 0.8717845800000000, 0.8640264000000000 ]
mass: 168.934210
- symbol: Tm # 39
coordinates: [ 0.1282154200000000, 0.6441338000000000, 0.6359736000000000 ]
mass: 168.934210
- symbol: Tm # 40
coordinates: [ 0.6282154200000000, 0.8558662000000000, 0.1140264000000000 ]
mass: 168.934210
- symbol: Tm # 41
coordinates: [ 0.3717845800000000, 0.1441338000000000, 0.6140264000000000 ]
mass: 168.934210
- symbol: Tm # 42
coordinates: [ 0.8558662000000000, 0.6282154200000000, 0.8859736000000000 ]
mass: 168.934210
- symbol: Tm # 43
coordinates: [ 0.1441338000000000, 0.3717845800000000, 0.3859736000000000 ]
mass: 168.934210
- symbol: Tm # 44
coordinates: [ 0.8717845800000000, 0.3558662000000000, 0.1359736000000000 ]
mass: 168.934210
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
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.