mp-14890-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.9458043499999995, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 12.9458043499999995, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.9458043499999995 ] # c
points:
- symbol: S # 1
coordinates: [ 0.1968606000000000, 0.3031394000000000, 0.6968606000000001 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.3031394000000000, 0.6968606000000001, 0.1968606000000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.6968606000000001, 0.1968606000000000, 0.3031394000000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.8031393999999999, 0.8031393999999999, 0.8031393999999999 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.4204614500000000, 0.9523663000000000, 0.8169026900000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.9204614500000000, 0.5476337000000000, 0.1830973100000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.5795385500000000, 0.4523663000000000, 0.6830973100000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.5476337000000000, 0.1830973100000000, 0.9204614500000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.6830973100000000, 0.5795385500000000, 0.4523663000000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.1830973100000000, 0.9204614500000000, 0.5476337000000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.9523663000000000, 0.8169026900000000, 0.4204614500000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.8169026900000000, 0.4204614500000000, 0.9523663000000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.4523663000000000, 0.6830973100000000, 0.5795385500000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.0476337000000000, 0.3169026900000000, 0.0795385500000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.3169026900000000, 0.0795385500000000, 0.0476337000000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.0795385500000000, 0.0476337000000000, 0.3169026900000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.5896475400000000, 0.9447721800000000, 0.3390144000000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.0896475400000000, 0.5552278200000000, 0.6609856000000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.9103524600000000, 0.0552278200000000, 0.8390144000000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.5552278200000000, 0.6609856000000000, 0.0896475400000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.1609856000000000, 0.4103524600000000, 0.4447721800000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.6609856000000000, 0.0896475400000000, 0.5552278200000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.9447721800000000, 0.3390144000000000, 0.5896475400000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.3390144000000000, 0.5896475400000000, 0.9447721800000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.4447721800000000, 0.1609856000000000, 0.4103524600000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.0552278200000000, 0.8390144000000000, 0.9103524600000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.8390144000000000, 0.9103524600000000, 0.0552278200000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.4103524600000000, 0.4447721800000000, 0.1609856000000000 ]
mass: 32.065000
- symbol: Fe # 29
coordinates: [ 0.0995783800000000, 0.4004216200000000, 0.5995783800000000 ]
mass: 55.845000
- symbol: Fe # 30
coordinates: [ 0.4004216200000000, 0.5995783800000000, 0.0995783800000000 ]
mass: 55.845000
- symbol: Fe # 31
coordinates: [ 0.5995783800000000, 0.0995783800000000, 0.4004216200000000 ]
mass: 55.845000
- symbol: Fe # 32
coordinates: [ 0.9004216200000000, 0.9004216200000000, 0.9004216200000000 ]
mass: 55.845000
- symbol: Fe # 33
coordinates: [ 0.4213412200000000, 0.0786587800000000, 0.9213412200000000 ]
mass: 55.845000
- symbol: Fe # 34
coordinates: [ 0.0786587800000000, 0.9213412200000000, 0.4213412200000000 ]
mass: 55.845000
- symbol: Fe # 35
coordinates: [ 0.9213412200000000, 0.4213412200000000, 0.0786587800000000 ]
mass: 55.845000
- symbol: Fe # 36
coordinates: [ 0.5786587800000000, 0.5786587800000000, 0.5786587800000000 ]
mass: 55.845000
- symbol: Rb # 37
coordinates: [ 0.9529856900000000, 0.2900180100000000, 0.3251553100000000 ]
mass: 85.467800
- symbol: Rb # 38
coordinates: [ 0.5594040000000000, 0.4405960000000000, 0.9405960000000000 ]
mass: 85.467800
- symbol: Rb # 39
coordinates: [ 0.4405960000000000, 0.9405960000000000, 0.5594040000000000 ]
mass: 85.467800
- symbol: Rb # 40
coordinates: [ 0.0594040000000000, 0.0594040000000000, 0.0594040000000000 ]
mass: 85.467800
- symbol: Rb # 41
coordinates: [ 0.7643550400000000, 0.7356449600000000, 0.2643550400000000 ]
mass: 85.467800
- symbol: Rb # 42
coordinates: [ 0.7356449600000000, 0.2643550400000000, 0.7643550400000000 ]
mass: 85.467800
- symbol: Rb # 43
coordinates: [ 0.2643550400000000, 0.7643550400000000, 0.7356449600000000 ]
mass: 85.467800
- symbol: Rb # 44
coordinates: [ 0.2356449600000000, 0.2356449600000000, 0.2356449600000000 ]
mass: 85.467800
- symbol: Rb # 45
coordinates: [ 0.5773764100000000, 0.9226235900000000, 0.0773764100000000 ]
mass: 85.467800
- symbol: Rb # 46
coordinates: [ 0.9226235900000000, 0.0773764100000000, 0.5773764100000000 ]
mass: 85.467800
- symbol: Rb # 47
coordinates: [ 0.0773764100000000, 0.5773764100000000, 0.9226235900000000 ]
mass: 85.467800
- symbol: Rb # 48
coordinates: [ 0.4226235900000000, 0.4226235900000000, 0.4226235900000000 ]
mass: 85.467800
- symbol: Rb # 49
coordinates: [ 0.3251553100000000, 0.9529856900000000, 0.2900180100000000 ]
mass: 85.467800
- symbol: Rb # 50
coordinates: [ 0.8251553100000000, 0.5470143100000000, 0.7099819900000000 ]
mass: 85.467800
- symbol: Rb # 51
coordinates: [ 0.6748446900000000, 0.4529856900000000, 0.2099819900000000 ]
mass: 85.467800
- symbol: Rb # 52
coordinates: [ 0.5470143100000000, 0.7099819900000000, 0.8251553100000000 ]
mass: 85.467800
- symbol: Rb # 53
coordinates: [ 0.2099819900000000, 0.6748446900000000, 0.4529856900000000 ]
mass: 85.467800
- symbol: Rb # 54
coordinates: [ 0.7099819900000000, 0.8251553100000000, 0.5470143100000000 ]
mass: 85.467800
- symbol: Rb # 55
coordinates: [ 0.9405960000000000, 0.5594040000000000, 0.4405960000000000 ]
mass: 85.467800
- symbol: Rb # 56
coordinates: [ 0.2900180100000000, 0.3251553100000000, 0.9529856900000000 ]
mass: 85.467800
- symbol: Rb # 57
coordinates: [ 0.4529856900000000, 0.2099819900000000, 0.6748446900000000 ]
mass: 85.467800
- symbol: Rb # 58
coordinates: [ 0.0470143100000000, 0.7900180100000000, 0.1748446900000000 ]
mass: 85.467800
- symbol: Rb # 59
coordinates: [ 0.7900180100000000, 0.1748446900000000, 0.0470143100000000 ]
mass: 85.467800
- symbol: Rb # 60
coordinates: [ 0.1748446900000000, 0.0470143100000000, 0.7900180100000000 ]
mass: 85.467800
- symbol: Rb # 61
coordinates: [ 0.6640714800000000, 0.0014532500000000, 0.7937703800000000 ]
mass: 85.467800
- symbol: Rb # 62
coordinates: [ 0.1640714800000000, 0.4985467500000000, 0.2062296200000000 ]
mass: 85.467800
- symbol: Rb # 63
coordinates: [ 0.3359285200000000, 0.5014532500000000, 0.7062296200000000 ]
mass: 85.467800
- symbol: Rb # 64
coordinates: [ 0.4985467500000000, 0.2062296200000000, 0.1640714800000000 ]
mass: 85.467800
- symbol: Rb # 65
coordinates: [ 0.7062296200000000, 0.3359285200000000, 0.5014532500000000 ]
mass: 85.467800
- symbol: Rb # 66
coordinates: [ 0.2062296200000000, 0.1640714800000000, 0.4985467500000000 ]
mass: 85.467800
- symbol: Rb # 67
coordinates: [ 0.0014532500000000, 0.7937703800000000, 0.6640714800000000 ]
mass: 85.467800
- symbol: Rb # 68
coordinates: [ 0.7937703800000000, 0.6640714800000000, 0.0014532500000000 ]
mass: 85.467800
- symbol: Rb # 69
coordinates: [ 0.5014532500000000, 0.7062296200000000, 0.3359285200000000 ]
mass: 85.467800
- symbol: Rb # 70
coordinates: [ 0.9985467500000000, 0.2937703800000000, 0.8359285200000000 ]
mass: 85.467800
- symbol: Rb # 71
coordinates: [ 0.2937703800000000, 0.8359285200000000, 0.9985467500000000 ]
mass: 85.467800
- symbol: Rb # 72
coordinates: [ 0.8359285200000000, 0.9985467500000000, 0.2937703800000000 ]
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
- 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.