mp-18253-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.5012274699999999, 0.0000000000000000, -0.0508632900000000 ] # a
- [ 0.0000000000000000, 9.2106820299999992, 0.0000000000000000 ] # b
- [ -1.5450599100000000, 0.0000000000000000, 5.4968500999999996 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0000000000000000, 0.9632573800000001, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0000000000000000, 0.0367426200000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.8802474700000000, 0.2430088700000000, 0.8568672200000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.1197525300000000, 0.2430088700000000, 0.6431327800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1197525300000000, 0.7569911300000000, 0.1431327800000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8802474700000000, 0.7569911300000000, 0.3568672200000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1154138400000000, 0.5463236700000000, 0.5538607000000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8845861600000000, 0.5463236700000000, 0.9461393000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6885207400000000, 0.5635190000000000, 0.0925849900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3114792600000000, 0.5635190000000000, 0.4074150100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3114792600000000, 0.4364810000000000, 0.9074150100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.6885207400000000, 0.4364810000000000, 0.5925849900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1154138400000000, 0.4536763300000000, 0.0538607000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8845861600000000, 0.4536763300000000, 0.4461393000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5000000000000000, 0.4632573800000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5000000000000000, 0.5367426199999999, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3802474700000000, 0.7430088700000000, 0.8568672200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6197525300000000, 0.7430088700000000, 0.6431327800000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6197525300000000, 0.2569911300000000, 0.1431327800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3802474700000000, 0.2569911300000000, 0.3568672200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6154138400000000, 0.0463236700000000, 0.5538607000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3845861600000000, 0.0463236700000000, 0.9461393000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1885207400000000, 0.0635190000000000, 0.0925849900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8114792600000000, 0.0635190000000000, 0.4074150100000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8114792600000000, 0.9364810000000000, 0.9074150100000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1885207400000000, 0.9364810000000000, 0.5925849900000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6154138400000000, 0.9536763300000000, 0.0538607000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3845861600000000, 0.9536763300000000, 0.4461393000000000 ]
mass: 15.999400
- symbol: Ga # 29
coordinates: [ 0.8317410900000000, 0.4117143400000000, 0.7018257500000000 ]
mass: 69.723000
- symbol: Ga # 30
coordinates: [ 0.1682589100000000, 0.4117143400000000, 0.7981742500000000 ]
mass: 69.723000
- symbol: Ga # 31
coordinates: [ 0.1682589100000000, 0.5882856600000000, 0.2981742500000000 ]
mass: 69.723000
- symbol: Ga # 32
coordinates: [ 0.8317410900000000, 0.5882856600000000, 0.2018257500000000 ]
mass: 69.723000
- symbol: Ga # 33
coordinates: [ 0.3811146300000000, 0.5605518300000000, 0.7439629200000000 ]
mass: 69.723000
- symbol: Ga # 34
coordinates: [ 0.6188853700000000, 0.5605518300000000, 0.7560370800000000 ]
mass: 69.723000
- symbol: Ga # 35
coordinates: [ 0.3811146300000000, 0.4394481700000000, 0.2439629200000000 ]
mass: 69.723000
- symbol: Ga # 36
coordinates: [ 0.6188853700000000, 0.4394481700000000, 0.2560370800000000 ]
mass: 69.723000
- symbol: Ga # 37
coordinates: [ 0.3317410900000000, 0.9117143400000000, 0.7018257500000000 ]
mass: 69.723000
- symbol: Ga # 38
coordinates: [ 0.6682589100000000, 0.9117143400000000, 0.7981742500000000 ]
mass: 69.723000
- symbol: Ga # 39
coordinates: [ 0.6682589100000000, 0.0882856600000000, 0.2981742500000000 ]
mass: 69.723000
- symbol: Ga # 40
coordinates: [ 0.3317410900000000, 0.0882856600000000, 0.2018257500000000 ]
mass: 69.723000
- symbol: Ga # 41
coordinates: [ 0.8811146300000000, 0.0605518300000000, 0.7439629200000000 ]
mass: 69.723000
- symbol: Ga # 42
coordinates: [ 0.1188853700000000, 0.0605518300000000, 0.7560370800000000 ]
mass: 69.723000
- symbol: Ga # 43
coordinates: [ 0.8811146300000000, 0.9394481700000000, 0.2439629200000000 ]
mass: 69.723000
- symbol: Ga # 44
coordinates: [ 0.1188853700000000, 0.9394481700000000, 0.2560370800000000 ]
mass: 69.723000
- symbol: Sr # 45
coordinates: [ 0.0000000000000000, 0.6854659000000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 46
coordinates: [ 0.0000000000000000, 0.3145341000000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 47
coordinates: [ 0.5000000000000000, 0.1854659000000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 48
coordinates: [ 0.5000000000000000, 0.8145341000000000, 0.2500000000000000 ]
mass: 87.620000
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
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.