mp-17404-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.6187686800000005, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 8.1208013700000006, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.0269110899999996 ] # c
points:
- symbol: O # 1
coordinates: [ 0.1019040200000000, 0.2500000000000000, 0.3459774000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.8980959800000000, 0.7500000000000000, 0.6540226000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6019040200000000, 0.2500000000000000, 0.1540226000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3980959800000000, 0.7500000000000000, 0.8459774000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.0479621300000000, 0.4207852600000000, 0.7926422600000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.9520378700000000, 0.9207852600000000, 0.2073577400000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5479621300000000, 0.4207852600000000, 0.7073577400000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.4520378700000000, 0.9207852600000000, 0.2926422600000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0479621300000000, 0.0792147400000000, 0.7926422600000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.9520378700000000, 0.5792147400000000, 0.2073577400000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5479621300000000, 0.0792147400000000, 0.7073577400000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.4520378700000000, 0.5792147400000000, 0.2926422600000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.9200837500000000, 0.2500000000000000, 0.5626096800000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.0799162500000000, 0.7500000000000000, 0.4373903200000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4200837500000000, 0.2500000000000000, 0.9373903200000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5799162500000000, 0.7500000000000000, 0.0626096800000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.7335919200000000, 0.5838786600000000, 0.9906810700000001 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.2664080800000000, 0.0838786600000000, 0.0093189300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.2335919200000000, 0.5838786600000000, 0.5093189299999999 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7664080800000000, 0.0838786600000000, 0.4906810700000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.7335919200000000, 0.9161213400000000, 0.9906810700000001 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.2664080800000000, 0.4161213400000000, 0.0093189300000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2335919200000000, 0.9161213400000000, 0.5093189299999999 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.7664080800000000, 0.4161213400000000, 0.4906810700000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6553751600000000, 0.7500000000000000, 0.5637226200000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3446248400000000, 0.2500000000000000, 0.4362773800000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1553751600000000, 0.7500000000000000, 0.9362773800000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8446248400000000, 0.2500000000000000, 0.0637226200000000 ]
mass: 15.999400
- symbol: Si # 29
coordinates: [ 0.0416688400000000, 0.2500000000000000, 0.6251134800000000 ]
mass: 28.085500
- symbol: Si # 30
coordinates: [ 0.9583311600000000, 0.7500000000000000, 0.3748865200000000 ]
mass: 28.085500
- symbol: Si # 31
coordinates: [ 0.5416688400000000, 0.2500000000000000, 0.8748865200000000 ]
mass: 28.085500
- symbol: Si # 32
coordinates: [ 0.4583311600000000, 0.7500000000000000, 0.1251134800000000 ]
mass: 28.085500
- symbol: Si # 33
coordinates: [ 0.8177453600000000, 0.2500000000000000, 0.3770773600000000 ]
mass: 28.085500
- symbol: Si # 34
coordinates: [ 0.1822546400000000, 0.7500000000000000, 0.6229226400000000 ]
mass: 28.085500
- symbol: Si # 35
coordinates: [ 0.3177453600000000, 0.2500000000000000, 0.1229226400000000 ]
mass: 28.085500
- symbol: Si # 36
coordinates: [ 0.6822546400000000, 0.7500000000000000, 0.8770773600000000 ]
mass: 28.085500
- symbol: Y # 37
coordinates: [ 0.6251425100000000, 0.5107303800000000, 0.3380703500000000 ]
mass: 88.905850
- symbol: Y # 38
coordinates: [ 0.3748574900000000, 0.0107303800000000, 0.6619296500000000 ]
mass: 88.905850
- symbol: Y # 39
coordinates: [ 0.1251425100000000, 0.5107303800000000, 0.1619296500000000 ]
mass: 88.905850
- symbol: Y # 40
coordinates: [ 0.8748574900000000, 0.0107303800000000, 0.8380703500000000 ]
mass: 88.905850
- symbol: Y # 41
coordinates: [ 0.6251425100000000, 0.9892696200000000, 0.3380703500000000 ]
mass: 88.905850
- symbol: Y # 42
coordinates: [ 0.3748574900000000, 0.4892696200000000, 0.6619296500000000 ]
mass: 88.905850
- symbol: Y # 43
coordinates: [ 0.1251425100000000, 0.9892696200000000, 0.1619296500000000 ]
mass: 88.905850
- symbol: Y # 44
coordinates: [ 0.8748574900000000, 0.4892696200000000, 0.8380703500000000 ]
mass: 88.905850
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.