mp-2514-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 11.9847928899999996, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.9847928899999996, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.9847928899999996 ] # c
points:
- symbol: Mg # 1
coordinates: [ 0.8532029000000000, 0.8798332200000000, 0.1131948900000000 ]
mass: 24.305000
- symbol: Mg # 2
coordinates: [ 0.1201667800000000, 0.6131948900000000, 0.6467971000000000 ]
mass: 24.305000
- symbol: Mg # 3
coordinates: [ 0.8868051100000000, 0.6467971000000000, 0.8798332200000000 ]
mass: 24.305000
- symbol: Mg # 4
coordinates: [ 0.8798332200000000, 0.8868051100000000, 0.6467971000000000 ]
mass: 24.305000
- symbol: Mg # 5
coordinates: [ 0.8868051100000000, 0.3532029000000000, 0.6201667800000000 ]
mass: 24.305000
- symbol: Mg # 6
coordinates: [ 0.8798332200000000, 0.1131948900000000, 0.8532029000000000 ]
mass: 24.305000
- symbol: Mg # 7
coordinates: [ 0.1131948900000000, 0.8532029000000000, 0.8798332200000000 ]
mass: 24.305000
- symbol: Mg # 8
coordinates: [ 0.1131948900000000, 0.1467971000000000, 0.6201667800000000 ]
mass: 24.305000
- symbol: Mg # 9
coordinates: [ 0.1201667800000000, 0.3868051100000000, 0.8532029000000000 ]
mass: 24.305000
- symbol: Mg # 10
coordinates: [ 0.6467971000000000, 0.8798332200000000, 0.8868051100000000 ]
mass: 24.305000
- symbol: Mg # 11
coordinates: [ 0.3532029000000000, 0.6201667800000000, 0.8868051100000000 ]
mass: 24.305000
- symbol: Mg # 12
coordinates: [ 0.1467971000000000, 0.6201667800000000, 0.1131948900000000 ]
mass: 24.305000
- symbol: Mg # 13
coordinates: [ 0.6467971000000000, 0.6201667800000000, 0.3868051100000000 ]
mass: 24.305000
- symbol: Mg # 14
coordinates: [ 0.3798332200000000, 0.8868051100000000, 0.8532029000000000 ]
mass: 24.305000
- symbol: Mg # 15
coordinates: [ 0.6131948900000000, 0.8532029000000000, 0.6201667800000000 ]
mass: 24.305000
- symbol: Mg # 16
coordinates: [ 0.6201667800000000, 0.6131948900000000, 0.8532029000000000 ]
mass: 24.305000
- symbol: Mg # 17
coordinates: [ 0.6131948900000000, 0.1467971000000000, 0.8798332200000000 ]
mass: 24.305000
- symbol: Mg # 18
coordinates: [ 0.6201667800000000, 0.3868051100000000, 0.6467971000000000 ]
mass: 24.305000
- symbol: Mg # 19
coordinates: [ 0.3868051100000000, 0.6467971000000000, 0.6201667800000000 ]
mass: 24.305000
- symbol: Mg # 20
coordinates: [ 0.3868051100000000, 0.3532029000000000, 0.8798332200000000 ]
mass: 24.305000
- symbol: Mg # 21
coordinates: [ 0.3798332200000000, 0.1131948900000000, 0.6467971000000000 ]
mass: 24.305000
- symbol: Mg # 22
coordinates: [ 0.8532029000000000, 0.6201667800000000, 0.6131948900000000 ]
mass: 24.305000
- symbol: Mg # 23
coordinates: [ 0.1467971000000000, 0.8798332200000000, 0.6131948900000000 ]
mass: 24.305000
- symbol: Mg # 24
coordinates: [ 0.3532029000000000, 0.8798332200000000, 0.3868051100000000 ]
mass: 24.305000
- symbol: Mg # 25
coordinates: [ 0.3532029000000000, 0.3798332200000000, 0.6131948900000000 ]
mass: 24.305000
- symbol: Mg # 26
coordinates: [ 0.6201667800000000, 0.1131948900000000, 0.1467971000000000 ]
mass: 24.305000
- symbol: Mg # 27
coordinates: [ 0.3868051100000000, 0.1467971000000000, 0.3798332200000000 ]
mass: 24.305000
- symbol: Mg # 28
coordinates: [ 0.3798332200000000, 0.3868051100000000, 0.1467971000000000 ]
mass: 24.305000
- symbol: Mg # 29
coordinates: [ 0.3868051100000000, 0.8532029000000000, 0.1201667800000000 ]
mass: 24.305000
- symbol: Mg # 30
coordinates: [ 0.3798332200000000, 0.6131948900000000, 0.3532029000000000 ]
mass: 24.305000
- symbol: Mg # 31
coordinates: [ 0.6131948900000000, 0.3532029000000000, 0.3798332200000000 ]
mass: 24.305000
- symbol: Mg # 32
coordinates: [ 0.6131948900000000, 0.6467971000000000, 0.1201667800000000 ]
mass: 24.305000
- symbol: Mg # 33
coordinates: [ 0.6201667800000000, 0.8868051100000000, 0.3532029000000000 ]
mass: 24.305000
- symbol: Mg # 34
coordinates: [ 0.1467971000000000, 0.3798332200000000, 0.3868051100000000 ]
mass: 24.305000
- symbol: Mg # 35
coordinates: [ 0.8532029000000000, 0.1201667800000000, 0.3868051100000000 ]
mass: 24.305000
- symbol: Mg # 36
coordinates: [ 0.6467971000000000, 0.1201667800000000, 0.6131948900000000 ]
mass: 24.305000
- symbol: Mg # 37
coordinates: [ 0.1467971000000000, 0.1201667800000000, 0.8868051100000000 ]
mass: 24.305000
- symbol: Mg # 38
coordinates: [ 0.8798332200000000, 0.3868051100000000, 0.3532029000000000 ]
mass: 24.305000
- symbol: Mg # 39
coordinates: [ 0.1131948900000000, 0.3532029000000000, 0.1201667800000000 ]
mass: 24.305000
- symbol: Mg # 40
coordinates: [ 0.1201667800000000, 0.1131948900000000, 0.3532029000000000 ]
mass: 24.305000
- symbol: Mg # 41
coordinates: [ 0.1131948900000000, 0.6467971000000000, 0.3798332200000000 ]
mass: 24.305000
- symbol: Mg # 42
coordinates: [ 0.1201667800000000, 0.8868051100000000, 0.1467971000000000 ]
mass: 24.305000
- symbol: Mg # 43
coordinates: [ 0.8868051100000000, 0.1467971000000000, 0.1201667800000000 ]
mass: 24.305000
- symbol: Mg # 44
coordinates: [ 0.8868051100000000, 0.8532029000000000, 0.3798332200000000 ]
mass: 24.305000
- symbol: Mg # 45
coordinates: [ 0.8798332200000000, 0.6131948900000000, 0.1467971000000000 ]
mass: 24.305000
- symbol: Mg # 46
coordinates: [ 0.3532029000000000, 0.1201667800000000, 0.1131948900000000 ]
mass: 24.305000
- symbol: Mg # 47
coordinates: [ 0.6467971000000000, 0.3798332200000000, 0.1131948900000000 ]
mass: 24.305000
- symbol: Mg # 48
coordinates: [ 0.8532029000000000, 0.3798332200000000, 0.8868051100000000 ]
mass: 24.305000
- symbol: P # 49
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 50
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 51
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 52
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 53
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.5244848200000000 ]
mass: 30.973762
- symbol: P # 54
coordinates: [ 0.2500000000000000, 0.0244848200000000, 0.5000000000000000 ]
mass: 30.973762
- symbol: P # 55
coordinates: [ 0.4755151800000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 56
coordinates: [ 0.2500000000000000, 0.9755151800000000, 0.0000000000000000 ]
mass: 30.973762
- symbol: P # 57
coordinates: [ 0.0244848200000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 58
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.4755151800000000 ]
mass: 30.973762
- symbol: P # 59
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.9755151800000000 ]
mass: 30.973762
- symbol: P # 60
coordinates: [ 0.2500000000000000, 0.4755151800000000, 0.0000000000000000 ]
mass: 30.973762
- symbol: P # 61
coordinates: [ 0.0244848200000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 62
coordinates: [ 0.2500000000000000, 0.5244848200000000, 0.5000000000000000 ]
mass: 30.973762
- symbol: P # 63
coordinates: [ 0.4755151800000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 64
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.0244848200000000 ]
mass: 30.973762
- symbol: P # 65
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 66
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 67
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 68
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 69
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.0244848200000000 ]
mass: 30.973762
- symbol: P # 70
coordinates: [ 0.7500000000000000, 0.5244848200000000, 0.0000000000000000 ]
mass: 30.973762
- symbol: P # 71
coordinates: [ 0.9755151800000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 72
coordinates: [ 0.7500000000000000, 0.4755151800000000, 0.5000000000000000 ]
mass: 30.973762
- symbol: P # 73
coordinates: [ 0.5244848200000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 74
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.9755151800000000 ]
mass: 30.973762
- symbol: P # 75
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.4755151800000000 ]
mass: 30.973762
- symbol: P # 76
coordinates: [ 0.7500000000000000, 0.9755151800000000, 0.5000000000000000 ]
mass: 30.973762
- symbol: P # 77
coordinates: [ 0.5244848200000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 78
coordinates: [ 0.7500000000000000, 0.0244848200000000, 0.0000000000000000 ]
mass: 30.973762
- symbol: P # 79
coordinates: [ 0.9755151800000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 80
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.5244848200000000 ]
mass: 30.973762
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
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
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.