mp-23659-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.0249938400000005, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.0249938400000005, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.0249938400000005 ] # c
points:
- symbol: Na # 1
coordinates: [ 0.3199672000000000, 0.3199672000000000, 0.6800328000000000 ]
mass: 22.989769
- symbol: Na # 2
coordinates: [ 0.6800328000000000, 0.3199672000000000, 0.3199672000000000 ]
mass: 22.989769
- symbol: Na # 3
coordinates: [ 0.1800328000000000, 0.8199672000000000, 0.8199672000000000 ]
mass: 22.989769
- symbol: Na # 4
coordinates: [ 0.8199672000000000, 0.1800328000000000, 0.8199672000000000 ]
mass: 22.989769
- symbol: Na # 5
coordinates: [ 0.1800328000000000, 0.1800328000000000, 0.1800328000000000 ]
mass: 22.989769
- symbol: Na # 6
coordinates: [ 0.8199672000000000, 0.8199672000000000, 0.1800328000000000 ]
mass: 22.989769
- symbol: Na # 7
coordinates: [ 0.6800328000000000, 0.6800328000000000, 0.6800328000000000 ]
mass: 22.989769
- symbol: Na # 8
coordinates: [ 0.3199672000000000, 0.6800328000000000, 0.3199672000000000 ]
mass: 22.989769
- symbol: Ga # 9
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 69.723000
- symbol: Ga # 10
coordinates: [ 0.2500000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 69.723000
- symbol: Ga # 11
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 69.723000
- symbol: Ga # 12
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 69.723000
- symbol: Ga # 13
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 69.723000
- symbol: Ga # 14
coordinates: [ 0.7500000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 69.723000
- symbol: Si # 15
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 16
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 17
coordinates: [ 0.2500000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Si # 18
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 28.085500
- symbol: Si # 19
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Si # 20
coordinates: [ 0.7500000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 28.085500
- symbol: Br # 21
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 79.904000
- symbol: Br # 22
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 79.904000
- symbol: O # 23
coordinates: [ 0.4296454900000000, 0.1354829300000000, 0.1517421000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3482579000000000, 0.6354829300000000, 0.0703545100000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6354829300000000, 0.0703545100000000, 0.3482579000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8482579000000000, 0.4296454900000000, 0.8645170700000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1517421000000000, 0.5703545100000000, 0.8645170700000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8645170700000000, 0.1517421000000000, 0.5703545100000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0703545100000000, 0.3482579000000000, 0.6354829300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5703545100000000, 0.1354829300000000, 0.8482579000000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.9296454900000000, 0.3482579000000000, 0.3645170700000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.8482579000000000, 0.5703545100000000, 0.1354829300000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.6517421000000000, 0.6354829300000000, 0.9296454900000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.0703545100000000, 0.6517421000000000, 0.3645170700000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.6517421000000000, 0.3645170700000000, 0.0703545100000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.3482579000000000, 0.3645170700000000, 0.9296454900000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.4296454900000000, 0.8645170700000000, 0.8482579000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.1354829300000000, 0.8482579000000000, 0.5703545100000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.9296454900000000, 0.6517421000000000, 0.6354829300000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.3645170700000000, 0.9296454900000000, 0.3482579000000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.6354829300000000, 0.9296454900000000, 0.6517421000000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.1517421000000000, 0.4296454900000000, 0.1354829300000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.3645170700000000, 0.0703545100000000, 0.6517421000000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.1354829300000000, 0.1517421000000000, 0.4296454900000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.8645170700000000, 0.8482579000000000, 0.4296454900000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.5703545100000000, 0.8645170700000000, 0.1517421000000000 ]
mass: 15.999400
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
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.