mp-14407-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.0683866799999997, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 13.0683866799999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 13.0683866799999997 ] # c
points:
- symbol: Na # 1
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 2
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 3
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 4
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Ge # 5
coordinates: [ 0.7025207000000000, 0.7025207000000000, 0.7025207000000000 ]
mass: 72.640000
- symbol: Ge # 6
coordinates: [ 0.7974793000000000, 0.2974793000000000, 0.2025207000000000 ]
mass: 72.640000
- symbol: Ge # 7
coordinates: [ 0.2025207000000000, 0.7974793000000000, 0.2974793000000000 ]
mass: 72.640000
- symbol: Ge # 8
coordinates: [ 0.2974793000000000, 0.2025207000000000, 0.7974793000000000 ]
mass: 72.640000
- symbol: Ge # 9
coordinates: [ 0.2067845500000000, 0.9259386400000000, 0.4428722700000000 ]
mass: 72.640000
- symbol: Ge # 10
coordinates: [ 0.4428722700000000, 0.2067845500000000, 0.9259386400000000 ]
mass: 72.640000
- symbol: Ge # 11
coordinates: [ 0.9259386400000000, 0.4428722700000000, 0.2067845500000000 ]
mass: 72.640000
- symbol: Ge # 12
coordinates: [ 0.5740613600000000, 0.5571277300000000, 0.7067845500000000 ]
mass: 72.640000
- symbol: Ge # 13
coordinates: [ 0.9428722700000000, 0.2932154500000000, 0.0740613600000000 ]
mass: 72.640000
- symbol: Ge # 14
coordinates: [ 0.0740613600000000, 0.9428722700000000, 0.2932154500000000 ]
mass: 72.640000
- symbol: Ge # 15
coordinates: [ 0.0571277300000000, 0.7932154500000000, 0.4259386400000000 ]
mass: 72.640000
- symbol: Ge # 16
coordinates: [ 0.5571277300000000, 0.7067845500000000, 0.5740613600000000 ]
mass: 72.640000
- symbol: Ge # 17
coordinates: [ 0.4259386400000000, 0.0571277300000000, 0.7932154500000000 ]
mass: 72.640000
- symbol: Ge # 18
coordinates: [ 0.7025207000000000, 0.7974793000000000, 0.2025207000000000 ]
mass: 72.640000
- symbol: Ge # 19
coordinates: [ 0.7932154500000000, 0.4259386400000000, 0.0571277300000000 ]
mass: 72.640000
- symbol: Ge # 20
coordinates: [ 0.2932154500000000, 0.0740613600000000, 0.9428722700000000 ]
mass: 72.640000
- symbol: Ge # 21
coordinates: [ 0.7932154500000000, 0.0740613600000000, 0.5571277300000000 ]
mass: 72.640000
- symbol: Ge # 22
coordinates: [ 0.5571277300000000, 0.7932154500000000, 0.0740613600000000 ]
mass: 72.640000
- symbol: Ge # 23
coordinates: [ 0.0740613600000000, 0.5571277300000000, 0.7932154500000000 ]
mass: 72.640000
- symbol: Ge # 24
coordinates: [ 0.4259386400000000, 0.4428722700000000, 0.2932154500000000 ]
mass: 72.640000
- symbol: Ge # 25
coordinates: [ 0.0571277300000000, 0.7067845500000000, 0.9259386400000000 ]
mass: 72.640000
- symbol: Ge # 26
coordinates: [ 0.9259386400000000, 0.0571277300000000, 0.7067845500000000 ]
mass: 72.640000
- symbol: Ge # 27
coordinates: [ 0.9428722700000000, 0.2067845500000000, 0.5740613600000000 ]
mass: 72.640000
- symbol: Ge # 28
coordinates: [ 0.4428722700000000, 0.2932154500000000, 0.4259386400000000 ]
mass: 72.640000
- symbol: Ge # 29
coordinates: [ 0.5740613600000000, 0.9428722700000000, 0.2067845500000000 ]
mass: 72.640000
- symbol: Ge # 30
coordinates: [ 0.2932154500000000, 0.4259386400000000, 0.4428722700000000 ]
mass: 72.640000
- symbol: Ge # 31
coordinates: [ 0.2067845500000000, 0.5740613600000000, 0.9428722700000000 ]
mass: 72.640000
- symbol: Ge # 32
coordinates: [ 0.7067845500000000, 0.9259386400000000, 0.0571277300000000 ]
mass: 72.640000
- symbol: Ge # 33
coordinates: [ 0.7974793000000000, 0.2025207000000000, 0.7025207000000000 ]
mass: 72.640000
- symbol: Ge # 34
coordinates: [ 0.2025207000000000, 0.7025207000000000, 0.7974793000000000 ]
mass: 72.640000
- symbol: Ge # 35
coordinates: [ 0.7067845500000000, 0.5740613600000000, 0.5571277300000000 ]
mass: 72.640000
- symbol: Ge # 36
coordinates: [ 0.2974793000000000, 0.2974793000000000, 0.2974793000000000 ]
mass: 72.640000
- symbol: Rb # 37
coordinates: [ 0.8139810900000000, 0.4583722700000000, 0.7746722600000000 ]
mass: 85.467800
- symbol: Rb # 38
coordinates: [ 0.7746722600000000, 0.8139810900000000, 0.4583722700000000 ]
mass: 85.467800
- symbol: Rb # 39
coordinates: [ 0.1860189100000000, 0.9583722700000000, 0.7253277400000000 ]
mass: 85.467800
- symbol: Rb # 40
coordinates: [ 0.6860189100000000, 0.5416277300000000, 0.2746722600000000 ]
mass: 85.467800
- symbol: Rb # 41
coordinates: [ 0.7253277400000000, 0.1860189100000000, 0.9583722700000000 ]
mass: 85.467800
- symbol: Rb # 42
coordinates: [ 0.5416277300000000, 0.2746722600000000, 0.6860189100000000 ]
mass: 85.467800
- symbol: Rb # 43
coordinates: [ 0.9583722700000000, 0.7253277400000000, 0.1860189100000000 ]
mass: 85.467800
- symbol: Rb # 44
coordinates: [ 0.4583722700000000, 0.7746722600000000, 0.8139810900000000 ]
mass: 85.467800
- symbol: Rb # 45
coordinates: [ 0.9583722700000000, 0.7746722600000000, 0.6860189100000000 ]
mass: 85.467800
- symbol: Rb # 46
coordinates: [ 0.6860189100000000, 0.9583722700000000, 0.7746722600000000 ]
mass: 85.467800
- symbol: Rb # 47
coordinates: [ 0.7746722600000000, 0.6860189100000000, 0.9583722700000000 ]
mass: 85.467800
- symbol: Rb # 48
coordinates: [ 0.7253277400000000, 0.3139810900000000, 0.4583722700000000 ]
mass: 85.467800
- symbol: Rb # 49
coordinates: [ 0.2746722600000000, 0.6860189100000000, 0.5416277300000000 ]
mass: 85.467800
- symbol: Rb # 50
coordinates: [ 0.2253277400000000, 0.1860189100000000, 0.5416277300000000 ]
mass: 85.467800
- symbol: Rb # 51
coordinates: [ 0.8139810900000000, 0.0416277300000000, 0.2746722600000000 ]
mass: 85.467800
- symbol: Rb # 52
coordinates: [ 0.3139810900000000, 0.4583722700000000, 0.7253277400000000 ]
mass: 85.467800
- symbol: Rb # 53
coordinates: [ 0.2746722600000000, 0.8139810900000000, 0.0416277300000000 ]
mass: 85.467800
- symbol: Rb # 54
coordinates: [ 0.4583722700000000, 0.7253277400000000, 0.3139810900000000 ]
mass: 85.467800
- symbol: Rb # 55
coordinates: [ 0.0416277300000000, 0.2746722600000000, 0.8139810900000000 ]
mass: 85.467800
- symbol: Rb # 56
coordinates: [ 0.5416277300000000, 0.2253277400000000, 0.1860189100000000 ]
mass: 85.467800
- symbol: Rb # 57
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 85.467800
- symbol: Rb # 58
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 85.467800
- symbol: Rb # 59
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 85.467800
- symbol: Rb # 60
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 85.467800
- symbol: Rb # 61
coordinates: [ 0.2253277400000000, 0.3139810900000000, 0.0416277300000000 ]
mass: 85.467800
- symbol: Rb # 62
coordinates: [ 0.3139810900000000, 0.0416277300000000, 0.2253277400000000 ]
mass: 85.467800
- symbol: Rb # 63
coordinates: [ 0.0416277300000000, 0.2253277400000000, 0.3139810900000000 ]
mass: 85.467800
- symbol: Rb # 64
coordinates: [ 0.1860189100000000, 0.5416277300000000, 0.2253277400000000 ]
mass: 85.467800
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
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.