mp-18619-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.3976158499999993, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 13.3610180700000001, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.9458252199999997 ] # c
points:
- symbol: Na # 1
coordinates: [ 0.1786533700000000, 0.2428323800000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 2
coordinates: [ 0.8213466300000000, 0.7571676200000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 3
coordinates: [ 0.8213466300000000, 0.2428323800000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 4
coordinates: [ 0.1786533700000000, 0.7571676200000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 5
coordinates: [ 0.6432757099999999, 0.5000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 6
coordinates: [ 0.3567242900000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 7
coordinates: [ 0.3567242900000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 8
coordinates: [ 0.6432757099999999, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 9
coordinates: [ 0.6786533700000000, 0.7428323800000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 10
coordinates: [ 0.3213466300000000, 0.2571676200000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 11
coordinates: [ 0.3213466300000000, 0.7428323800000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 12
coordinates: [ 0.6786533700000000, 0.2571676200000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 13
coordinates: [ 0.1432757100000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 14
coordinates: [ 0.8567242900000001, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 15
coordinates: [ 0.8567242900000001, 0.0000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 16
coordinates: [ 0.1432757100000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Ge # 17
coordinates: [ 0.1385008500000000, 0.5403320800000000, 0.7500000000000000 ]
mass: 72.640000
- symbol: Ge # 18
coordinates: [ 0.8614991500000000, 0.4596679200000000, 0.2500000000000000 ]
mass: 72.640000
- symbol: Ge # 19
coordinates: [ 0.8614991500000000, 0.5403320800000000, 0.7500000000000000 ]
mass: 72.640000
- symbol: Ge # 20
coordinates: [ 0.1385008500000000, 0.4596679200000000, 0.2500000000000000 ]
mass: 72.640000
- symbol: Ge # 21
coordinates: [ 0.0000000000000000, 0.7414749100000000, 0.9232021400000000 ]
mass: 72.640000
- symbol: Ge # 22
coordinates: [ 0.0000000000000000, 0.2585250900000000, 0.4232021400000000 ]
mass: 72.640000
- symbol: Ge # 23
coordinates: [ 0.0000000000000000, 0.7414749100000000, 0.5767978600000000 ]
mass: 72.640000
- symbol: Ge # 24
coordinates: [ 0.0000000000000000, 0.2585250900000000, 0.0767978600000000 ]
mass: 72.640000
- symbol: Ge # 25
coordinates: [ 0.6385008500000000, 0.0403320800000000, 0.7500000000000000 ]
mass: 72.640000
- symbol: Ge # 26
coordinates: [ 0.3614991500000000, 0.9596679200000000, 0.2500000000000000 ]
mass: 72.640000
- symbol: Ge # 27
coordinates: [ 0.3614991500000000, 0.0403320800000000, 0.7500000000000000 ]
mass: 72.640000
- symbol: Ge # 28
coordinates: [ 0.6385008500000000, 0.9596679200000000, 0.2500000000000000 ]
mass: 72.640000
- symbol: Ge # 29
coordinates: [ 0.5000000000000000, 0.2414749100000000, 0.9232021400000000 ]
mass: 72.640000
- symbol: Ge # 30
coordinates: [ 0.5000000000000000, 0.7585250900000000, 0.4232021400000000 ]
mass: 72.640000
- symbol: Ge # 31
coordinates: [ 0.5000000000000000, 0.2414749100000000, 0.5767978600000000 ]
mass: 72.640000
- symbol: Ge # 32
coordinates: [ 0.5000000000000000, 0.7585250900000000, 0.0767978600000000 ]
mass: 72.640000
- symbol: Se # 33
coordinates: [ 0.2832992100000000, 0.5518195299999999, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 34
coordinates: [ 0.7167007900000000, 0.4481804700000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 35
coordinates: [ 0.7167007900000000, 0.5518195299999999, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 36
coordinates: [ 0.2832992100000000, 0.4481804700000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 37
coordinates: [ 0.0000000000000000, 0.8437612200000000, 0.0918668600000000 ]
mass: 78.960000
- symbol: Se # 38
coordinates: [ 0.0000000000000000, 0.1562387800000000, 0.5918668600000000 ]
mass: 78.960000
- symbol: Se # 39
coordinates: [ 0.0000000000000000, 0.8437612200000000, 0.4081331400000000 ]
mass: 78.960000
- symbol: Se # 40
coordinates: [ 0.0000000000000000, 0.1562387800000000, 0.9081331400000000 ]
mass: 78.960000
- symbol: Se # 41
coordinates: [ 0.0000000000000000, 0.8474258700000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 42
coordinates: [ 0.0000000000000000, 0.1525741300000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 43
coordinates: [ 0.8519319200000000, 0.3572630900000000, 0.0711250000000000 ]
mass: 78.960000
- symbol: Se # 44
coordinates: [ 0.1480680800000000, 0.6427369100000000, 0.5711250000000000 ]
mass: 78.960000
- symbol: Se # 45
coordinates: [ 0.1480680800000000, 0.3572630900000000, 0.4288750000000000 ]
mass: 78.960000
- symbol: Se # 46
coordinates: [ 0.8519319200000000, 0.6427369100000000, 0.9288750000000000 ]
mass: 78.960000
- symbol: Se # 47
coordinates: [ 0.1480680800000000, 0.6427369100000000, 0.9288750000000000 ]
mass: 78.960000
- symbol: Se # 48
coordinates: [ 0.8519319200000000, 0.3572630900000000, 0.4288750000000000 ]
mass: 78.960000
- symbol: Se # 49
coordinates: [ 0.8519319200000000, 0.6427369100000000, 0.5711250000000000 ]
mass: 78.960000
- symbol: Se # 50
coordinates: [ 0.1480680800000000, 0.3572630900000000, 0.0711250000000000 ]
mass: 78.960000
- symbol: Se # 51
coordinates: [ 0.0000000000000000, 0.4305413000000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 52
coordinates: [ 0.0000000000000000, 0.5694587000000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 53
coordinates: [ 0.7832992100000000, 0.0518195300000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 54
coordinates: [ 0.2167007900000000, 0.9481804700000001, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 55
coordinates: [ 0.2167007900000000, 0.0518195300000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 56
coordinates: [ 0.7832992100000000, 0.9481804700000001, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 57
coordinates: [ 0.5000000000000000, 0.3437612200000000, 0.0918668600000000 ]
mass: 78.960000
- symbol: Se # 58
coordinates: [ 0.5000000000000000, 0.6562387800000000, 0.5918668600000000 ]
mass: 78.960000
- symbol: Se # 59
coordinates: [ 0.5000000000000000, 0.3437612200000000, 0.4081331400000000 ]
mass: 78.960000
- symbol: Se # 60
coordinates: [ 0.5000000000000000, 0.6562387800000000, 0.9081331400000000 ]
mass: 78.960000
- symbol: Se # 61
coordinates: [ 0.5000000000000000, 0.3474258700000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 62
coordinates: [ 0.5000000000000000, 0.6525741300000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 63
coordinates: [ 0.3519319200000000, 0.8572630900000000, 0.0711250000000000 ]
mass: 78.960000
- symbol: Se # 64
coordinates: [ 0.6480680800000000, 0.1427369100000000, 0.5711250000000000 ]
mass: 78.960000
- symbol: Se # 65
coordinates: [ 0.6480680800000000, 0.8572630900000000, 0.4288750000000000 ]
mass: 78.960000
- symbol: Se # 66
coordinates: [ 0.3519319200000000, 0.1427369100000000, 0.9288750000000000 ]
mass: 78.960000
- symbol: Se # 67
coordinates: [ 0.6480680800000000, 0.1427369100000000, 0.9288750000000000 ]
mass: 78.960000
- symbol: Se # 68
coordinates: [ 0.3519319200000000, 0.8572630900000000, 0.4288750000000000 ]
mass: 78.960000
- symbol: Se # 69
coordinates: [ 0.3519319200000000, 0.1427369100000000, 0.5711250000000000 ]
mass: 78.960000
- symbol: Se # 70
coordinates: [ 0.6480680800000000, 0.8572630900000000, 0.0711250000000000 ]
mass: 78.960000
- symbol: Se # 71
coordinates: [ 0.5000000000000000, 0.9305413000000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 72
coordinates: [ 0.5000000000000000, 0.0694587000000000, 0.2500000000000000 ]
mass: 78.960000
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
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
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.