mp-14002-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.3471040700000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 13.3471040700000003, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 13.3471040700000003 ] # c
points:
- symbol: Ge # 1
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 72.640000
- symbol: Ge # 2
coordinates: [ 0.7500000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 72.640000
- symbol: Ge # 3
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 72.640000
- symbol: Ge # 4
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 72.640000
- symbol: Ge # 5
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 72.640000
- symbol: Ge # 6
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 72.640000
- symbol: Ge # 7
coordinates: [ 0.2500000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 72.640000
- symbol: Ge # 8
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 72.640000
- symbol: As # 9
coordinates: [ 0.6082263400000000, 0.8508384600000000, 0.1108961700000000 ]
mass: 74.921600
- symbol: As # 10
coordinates: [ 0.6491615400000000, 0.1082263400000000, 0.3891038300000000 ]
mass: 74.921600
- symbol: As # 11
coordinates: [ 0.8917736600000000, 0.6108961700000000, 0.6491615400000000 ]
mass: 74.921600
- symbol: As # 12
coordinates: [ 0.1082263400000000, 0.6108961700000000, 0.3508384600000000 ]
mass: 74.921600
- symbol: As # 13
coordinates: [ 0.6108961700000000, 0.6491615400000000, 0.8917736600000000 ]
mass: 74.921600
- symbol: As # 14
coordinates: [ 0.3891038300000000, 0.3508384600000000, 0.8917736600000000 ]
mass: 74.921600
- symbol: As # 15
coordinates: [ 0.8508384600000000, 0.8891038300000000, 0.3917736600000000 ]
mass: 74.921600
- symbol: As # 16
coordinates: [ 0.8508384600000000, 0.1108961700000000, 0.6082263400000000 ]
mass: 74.921600
- symbol: As # 17
coordinates: [ 0.1491615400000000, 0.8891038300000000, 0.6082263400000000 ]
mass: 74.921600
- symbol: As # 18
coordinates: [ 0.3933908900000000, 0.3933908900000000, 0.3933908900000000 ]
mass: 74.921600
- symbol: As # 19
coordinates: [ 0.6082263400000000, 0.1491615400000000, 0.8891038300000000 ]
mass: 74.921600
- symbol: As # 20
coordinates: [ 0.6491615400000000, 0.8917736600000000, 0.6108961700000000 ]
mass: 74.921600
- symbol: As # 21
coordinates: [ 0.8891038300000000, 0.3917736600000000, 0.8508384600000000 ]
mass: 74.921600
- symbol: As # 22
coordinates: [ 0.3917736600000000, 0.8508384600000000, 0.8891038300000000 ]
mass: 74.921600
- symbol: As # 23
coordinates: [ 0.8891038300000000, 0.6082263400000000, 0.1491615400000000 ]
mass: 74.921600
- symbol: As # 24
coordinates: [ 0.1108961700000000, 0.3917736600000000, 0.1491615400000000 ]
mass: 74.921600
- symbol: As # 25
coordinates: [ 0.3917736600000000, 0.1491615400000000, 0.1108961700000000 ]
mass: 74.921600
- symbol: As # 26
coordinates: [ 0.3891038300000000, 0.6491615400000000, 0.1082263400000000 ]
mass: 74.921600
- symbol: As # 27
coordinates: [ 0.6108961700000000, 0.3508384600000000, 0.1082263400000000 ]
mass: 74.921600
- symbol: As # 28
coordinates: [ 0.8917736600000000, 0.3891038300000000, 0.3508384600000000 ]
mass: 74.921600
- symbol: As # 29
coordinates: [ 0.1082263400000000, 0.3891038300000000, 0.6491615400000000 ]
mass: 74.921600
- symbol: As # 30
coordinates: [ 0.3508384600000000, 0.1082263400000000, 0.6108961700000000 ]
mass: 74.921600
- symbol: As # 31
coordinates: [ 0.3508384600000000, 0.8917736600000000, 0.3891038300000000 ]
mass: 74.921600
- symbol: As # 32
coordinates: [ 0.1491615400000000, 0.1108961700000000, 0.3917736600000000 ]
mass: 74.921600
- symbol: As # 33
coordinates: [ 0.1066091100000000, 0.8933908900000000, 0.1066091100000000 ]
mass: 74.921600
- symbol: As # 34
coordinates: [ 0.1066091100000000, 0.1066091100000000, 0.8933908900000000 ]
mass: 74.921600
- symbol: As # 35
coordinates: [ 0.8933908900000000, 0.1066091100000000, 0.1066091100000000 ]
mass: 74.921600
- symbol: As # 36
coordinates: [ 0.6066091100000000, 0.6066091100000000, 0.3933908900000000 ]
mass: 74.921600
- symbol: As # 37
coordinates: [ 0.3933908900000000, 0.6066091100000000, 0.6066091100000000 ]
mass: 74.921600
- symbol: As # 38
coordinates: [ 0.6066091100000000, 0.3933908900000000, 0.6066091100000000 ]
mass: 74.921600
- symbol: As # 39
coordinates: [ 0.8933908900000000, 0.8933908900000000, 0.8933908900000000 ]
mass: 74.921600
- symbol: As # 40
coordinates: [ 0.1108961700000000, 0.6082263400000000, 0.8508384600000000 ]
mass: 74.921600
- symbol: Ba # 41
coordinates: [ 0.1445906600000000, 0.1445906600000000, 0.1445906600000000 ]
mass: 137.327000
- symbol: Ba # 42
coordinates: [ 0.3554093400000000, 0.6445906600000000, 0.3554093400000000 ]
mass: 137.327000
- symbol: Ba # 43
coordinates: [ 0.6445906600000000, 0.3554093400000000, 0.3554093400000000 ]
mass: 137.327000
- symbol: Ba # 44
coordinates: [ 0.3554093400000000, 0.3554093400000000, 0.6445906600000000 ]
mass: 137.327000
- symbol: Ba # 45
coordinates: [ 0.1445906600000000, 0.8554093400000000, 0.8554093400000000 ]
mass: 137.327000
- symbol: Ba # 46
coordinates: [ 0.8554093400000000, 0.8554093400000000, 0.1445906600000000 ]
mass: 137.327000
- symbol: Ba # 47
coordinates: [ 0.8554093400000000, 0.1445906600000000, 0.8554093400000000 ]
mass: 137.327000
- symbol: Ba # 48
coordinates: [ 0.6445906600000000, 0.6445906600000000, 0.6445906600000000 ]
mass: 137.327000
- symbol: Ba # 49
coordinates: [ 0.9043834400000000, 0.8647039600000000, 0.6443142500000000 ]
mass: 137.327000
- symbol: Ba # 50
coordinates: [ 0.9043834400000000, 0.1352960400000000, 0.3556857500000000 ]
mass: 137.327000
- symbol: Ba # 51
coordinates: [ 0.8647039600000000, 0.6443142500000000, 0.9043834400000000 ]
mass: 137.327000
- symbol: Ba # 52
coordinates: [ 0.1352960400000000, 0.6443142500000000, 0.0956165600000000 ]
mass: 137.327000
- symbol: Ba # 53
coordinates: [ 0.6443142500000000, 0.9043834400000000, 0.8647039600000000 ]
mass: 137.327000
- symbol: Ba # 54
coordinates: [ 0.3556857500000000, 0.0956165600000000, 0.8647039600000000 ]
mass: 137.327000
- symbol: Ba # 55
coordinates: [ 0.5956165600000000, 0.8556857500000000, 0.3647039600000000 ]
mass: 137.327000
- symbol: Ba # 56
coordinates: [ 0.5956165600000000, 0.1443142500000000, 0.6352960400000000 ]
mass: 137.327000
- symbol: Ba # 57
coordinates: [ 0.4043834400000000, 0.8556857500000000, 0.6352960400000000 ]
mass: 137.327000
- symbol: Ba # 58
coordinates: [ 0.1443142500000000, 0.6352960400000000, 0.5956165600000000 ]
mass: 137.327000
- symbol: Ba # 59
coordinates: [ 0.6352960400000000, 0.4043834400000000, 0.8556857500000000 ]
mass: 137.327000
- symbol: Ba # 60
coordinates: [ 0.6352960400000000, 0.5956165600000000, 0.1443142500000000 ]
mass: 137.327000
- symbol: Ba # 61
coordinates: [ 0.8556857500000000, 0.3647039600000000, 0.5956165600000000 ]
mass: 137.327000
- symbol: Ba # 62
coordinates: [ 0.3647039600000000, 0.5956165600000000, 0.8556857500000000 ]
mass: 137.327000
- symbol: Ba # 63
coordinates: [ 0.8556857500000000, 0.6352960400000000, 0.4043834400000000 ]
mass: 137.327000
- symbol: Ba # 64
coordinates: [ 0.1443142500000000, 0.3647039600000000, 0.4043834400000000 ]
mass: 137.327000
- symbol: Ba # 65
coordinates: [ 0.3647039600000000, 0.4043834400000000, 0.1443142500000000 ]
mass: 137.327000
- symbol: Ba # 66
coordinates: [ 0.3556857500000000, 0.9043834400000000, 0.1352960400000000 ]
mass: 137.327000
- symbol: Ba # 67
coordinates: [ 0.6443142500000000, 0.0956165600000000, 0.1352960400000000 ]
mass: 137.327000
- symbol: Ba # 68
coordinates: [ 0.8647039600000000, 0.3556857500000000, 0.0956165600000000 ]
mass: 137.327000
- symbol: Ba # 69
coordinates: [ 0.1352960400000000, 0.3556857500000000, 0.9043834400000000 ]
mass: 137.327000
- symbol: Ba # 70
coordinates: [ 0.0956165600000000, 0.1352960400000000, 0.6443142500000000 ]
mass: 137.327000
- symbol: Ba # 71
coordinates: [ 0.0956165600000000, 0.8647039600000000, 0.3556857500000000 ]
mass: 137.327000
- symbol: Ba # 72
coordinates: [ 0.4043834400000000, 0.1443142500000000, 0.3647039600000000 ]
mass: 137.327000
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.