mp-7331-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.3382785699999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 10.3382785699999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.3382785699999999 ] # c
points:
- symbol: C # 1
coordinates: [ 0.5000000000000000, 0.1790480800000000, 0.5000000000000000 ]
mass: 12.010700
- symbol: C # 2
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.3209519200000000 ]
mass: 12.010700
- symbol: C # 3
coordinates: [ 0.5000000000000000, 0.3209519200000000, 0.0000000000000000 ]
mass: 12.010700
- symbol: C # 4
coordinates: [ 0.8209519199999999, 0.5000000000000000, 0.5000000000000000 ]
mass: 12.010700
- symbol: C # 5
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.1790480800000000 ]
mass: 12.010700
- symbol: C # 6
coordinates: [ 0.1790480800000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 12.010700
- symbol: C # 7
coordinates: [ 0.5000000000000000, 0.6790480800000001, 0.0000000000000000 ]
mass: 12.010700
- symbol: C # 8
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.8209519199999999 ]
mass: 12.010700
- symbol: C # 9
coordinates: [ 0.5000000000000000, 0.8209519199999999, 0.5000000000000000 ]
mass: 12.010700
- symbol: C # 10
coordinates: [ 0.8209519199999999, 0.0000000000000000, 0.0000000000000000 ]
mass: 12.010700
- symbol: C # 11
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.6790480800000001 ]
mass: 12.010700
- symbol: C # 12
coordinates: [ 0.1790480800000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 12.010700
- symbol: C # 13
coordinates: [ 0.0000000000000000, 0.1790480800000000, 0.0000000000000000 ]
mass: 12.010700
- symbol: C # 14
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8209519199999999 ]
mass: 12.010700
- symbol: C # 15
coordinates: [ 0.0000000000000000, 0.3209519200000000, 0.5000000000000000 ]
mass: 12.010700
- symbol: C # 16
coordinates: [ 0.3209519200000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 12.010700
- symbol: C # 17
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.6790480800000001 ]
mass: 12.010700
- symbol: C # 18
coordinates: [ 0.6790480800000001, 0.0000000000000000, 0.5000000000000000 ]
mass: 12.010700
- symbol: C # 19
coordinates: [ 0.0000000000000000, 0.6790480800000001, 0.5000000000000000 ]
mass: 12.010700
- symbol: C # 20
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.3209519200000000 ]
mass: 12.010700
- symbol: C # 21
coordinates: [ 0.0000000000000000, 0.8209519199999999, 0.0000000000000000 ]
mass: 12.010700
- symbol: C # 22
coordinates: [ 0.3209519200000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 12.010700
- symbol: C # 23
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1790480800000000 ]
mass: 12.010700
- symbol: C # 24
coordinates: [ 0.6790480800000001, 0.5000000000000000, 0.0000000000000000 ]
mass: 12.010700
- symbol: N # 25
coordinates: [ 0.7068692900000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 26
coordinates: [ 0.5000000000000000, 0.2068692900000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 27
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2068692900000000 ]
mass: 14.006700
- symbol: N # 28
coordinates: [ 0.5000000000000000, 0.2931307100000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 29
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2931307100000000 ]
mass: 14.006700
- symbol: N # 30
coordinates: [ 0.2931307100000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 31
coordinates: [ 0.7068692900000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 32
coordinates: [ 0.5000000000000000, 0.7068692900000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 33
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7068692900000000 ]
mass: 14.006700
- symbol: N # 34
coordinates: [ 0.5000000000000000, 0.7931307100000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 35
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7931307100000000 ]
mass: 14.006700
- symbol: N # 36
coordinates: [ 0.2931307100000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 37
coordinates: [ 0.2068692900000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 38
coordinates: [ 0.0000000000000000, 0.2068692900000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 39
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7068692900000000 ]
mass: 14.006700
- symbol: N # 40
coordinates: [ 0.0000000000000000, 0.2931307100000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 41
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7931307100000000 ]
mass: 14.006700
- symbol: N # 42
coordinates: [ 0.7931307100000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 43
coordinates: [ 0.2068692900000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 44
coordinates: [ 0.0000000000000000, 0.7068692900000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 45
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2068692900000000 ]
mass: 14.006700
- symbol: N # 46
coordinates: [ 0.0000000000000000, 0.7931307100000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 47
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2931307100000000 ]
mass: 14.006700
- symbol: N # 48
coordinates: [ 0.7931307100000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: Mg # 49
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 24.305000
- symbol: Mg # 50
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 24.305000
- symbol: Mg # 51
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 24.305000
- symbol: Mg # 52
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 24.305000
- symbol: Fe # 53
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 55.845000
- symbol: Fe # 54
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 55.845000
- symbol: Fe # 55
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 55.845000
- symbol: Fe # 56
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 55.845000
- symbol: Cs # 57
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 132.905452
- symbol: Cs # 58
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 132.905452
- symbol: Cs # 59
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 132.905452
- symbol: Cs # 60
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 132.905452
- symbol: Cs # 61
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 132.905452
- symbol: Cs # 62
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 132.905452
- symbol: Cs # 63
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 132.905452
- symbol: Cs # 64
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 132.905452
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.