mp-15500-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.4895113700000007, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 12.4895113700000007, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.4895113700000007 ] # c
points:
- symbol: P # 1
coordinates: [ 0.8909045900000000, 0.8909045900000000, 0.8909045900000000 ]
mass: 30.973762
- symbol: P # 2
coordinates: [ 0.6090954100000000, 0.3909045900000000, 0.6090954100000000 ]
mass: 30.973762
- symbol: P # 3
coordinates: [ 0.3909045900000000, 0.6090954100000000, 0.6090954100000000 ]
mass: 30.973762
- symbol: P # 4
coordinates: [ 0.6090954100000000, 0.6090954100000000, 0.3909045900000000 ]
mass: 30.973762
- symbol: P # 5
coordinates: [ 0.8909045900000000, 0.1090954100000000, 0.1090954100000000 ]
mass: 30.973762
- symbol: P # 6
coordinates: [ 0.1090954100000000, 0.1090954100000000, 0.8909045900000000 ]
mass: 30.973762
- symbol: P # 7
coordinates: [ 0.1090954100000000, 0.8909045900000000, 0.1090954100000000 ]
mass: 30.973762
- symbol: P # 8
coordinates: [ 0.3909045900000000, 0.3909045900000000, 0.3909045900000000 ]
mass: 30.973762
- symbol: P # 9
coordinates: [ 0.6453588200000000, 0.8920084600000000, 0.6148989600000000 ]
mass: 30.973762
- symbol: P # 10
coordinates: [ 0.6453588200000000, 0.1079915400000000, 0.3851010400000000 ]
mass: 30.973762
- symbol: P # 11
coordinates: [ 0.8920084600000000, 0.6148989600000000, 0.6453588200000000 ]
mass: 30.973762
- symbol: P # 12
coordinates: [ 0.1079915400000000, 0.6148989600000000, 0.3546411800000000 ]
mass: 30.973762
- symbol: P # 13
coordinates: [ 0.6148989600000000, 0.6453588200000000, 0.8920084600000000 ]
mass: 30.973762
- symbol: P # 14
coordinates: [ 0.3851010400000000, 0.3546411800000000, 0.8920084600000000 ]
mass: 30.973762
- symbol: P # 15
coordinates: [ 0.8546411800000000, 0.8851010400000000, 0.3920084600000000 ]
mass: 30.973762
- symbol: P # 16
coordinates: [ 0.8546411800000000, 0.1148989600000000, 0.6079915400000000 ]
mass: 30.973762
- symbol: P # 17
coordinates: [ 0.1453588200000000, 0.8851010400000000, 0.6079915400000000 ]
mass: 30.973762
- symbol: P # 18
coordinates: [ 0.1148989600000000, 0.6079915400000000, 0.8546411800000000 ]
mass: 30.973762
- symbol: P # 19
coordinates: [ 0.6079915400000000, 0.1453588200000000, 0.8851010400000000 ]
mass: 30.973762
- symbol: P # 20
coordinates: [ 0.6079915400000000, 0.8546411800000000, 0.1148989600000000 ]
mass: 30.973762
- symbol: P # 21
coordinates: [ 0.8851010400000000, 0.3920084600000000, 0.8546411800000000 ]
mass: 30.973762
- symbol: P # 22
coordinates: [ 0.3920084600000000, 0.8546411800000000, 0.8851010400000000 ]
mass: 30.973762
- symbol: P # 23
coordinates: [ 0.8851010400000000, 0.6079915400000000, 0.1453588200000000 ]
mass: 30.973762
- symbol: P # 24
coordinates: [ 0.1148989600000000, 0.3920084600000000, 0.1453588200000000 ]
mass: 30.973762
- symbol: P # 25
coordinates: [ 0.3920084600000000, 0.1453588200000000, 0.1148989600000000 ]
mass: 30.973762
- symbol: P # 26
coordinates: [ 0.3851010400000000, 0.6453588200000000, 0.1079915400000000 ]
mass: 30.973762
- symbol: P # 27
coordinates: [ 0.6148989600000000, 0.3546411800000000, 0.1079915400000000 ]
mass: 30.973762
- symbol: P # 28
coordinates: [ 0.8920084600000000, 0.3851010400000000, 0.3546411800000000 ]
mass: 30.973762
- symbol: P # 29
coordinates: [ 0.1079915400000000, 0.3851010400000000, 0.6453588200000000 ]
mass: 30.973762
- symbol: P # 30
coordinates: [ 0.3546411800000000, 0.1079915400000000, 0.6148989600000000 ]
mass: 30.973762
- symbol: P # 31
coordinates: [ 0.3546411800000000, 0.8920084600000000, 0.3851010400000000 ]
mass: 30.973762
- symbol: P # 32
coordinates: [ 0.1453588200000000, 0.1148989600000000, 0.3920084600000000 ]
mass: 30.973762
- symbol: Ti # 33
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 47.867000
- symbol: Ti # 34
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 47.867000
- symbol: Ti # 35
coordinates: [ 0.7500000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 47.867000
- symbol: Ti # 36
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 47.867000
- symbol: Ti # 37
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 47.867000
- symbol: Ti # 38
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 47.867000
- symbol: Ti # 39
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 47.867000
- symbol: Ti # 40
coordinates: [ 0.2500000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 47.867000
- symbol: Sr # 41
coordinates: [ 0.1480523800000000, 0.1480523800000000, 0.1480523800000000 ]
mass: 87.620000
- symbol: Sr # 42
coordinates: [ 0.3519476200000000, 0.6480523800000000, 0.3519476200000000 ]
mass: 87.620000
- symbol: Sr # 43
coordinates: [ 0.6480523800000000, 0.3519476200000000, 0.3519476200000000 ]
mass: 87.620000
- symbol: Sr # 44
coordinates: [ 0.3519476200000000, 0.3519476200000000, 0.6480523800000000 ]
mass: 87.620000
- symbol: Sr # 45
coordinates: [ 0.1480523800000000, 0.8519476200000000, 0.8519476200000000 ]
mass: 87.620000
- symbol: Sr # 46
coordinates: [ 0.8519476200000000, 0.8519476200000000, 0.1480523800000000 ]
mass: 87.620000
- symbol: Sr # 47
coordinates: [ 0.8519476200000000, 0.1480523800000000, 0.8519476200000000 ]
mass: 87.620000
- symbol: Sr # 48
coordinates: [ 0.6480523800000000, 0.6480523800000000, 0.6480523800000000 ]
mass: 87.620000
- symbol: Sr # 49
coordinates: [ 0.9058675300000000, 0.8624861600000000, 0.6479230100000000 ]
mass: 87.620000
- symbol: Sr # 50
coordinates: [ 0.9058675300000000, 0.1375138400000000, 0.3520769900000000 ]
mass: 87.620000
- symbol: Sr # 51
coordinates: [ 0.8624861600000000, 0.6479230100000000, 0.9058675300000000 ]
mass: 87.620000
- symbol: Sr # 52
coordinates: [ 0.1375138400000000, 0.6479230100000000, 0.0941324700000000 ]
mass: 87.620000
- symbol: Sr # 53
coordinates: [ 0.6479230100000000, 0.9058675300000000, 0.8624861600000000 ]
mass: 87.620000
- symbol: Sr # 54
coordinates: [ 0.3520769900000000, 0.0941324700000000, 0.8624861600000000 ]
mass: 87.620000
- symbol: Sr # 55
coordinates: [ 0.5941324700000000, 0.8520769900000000, 0.3624861600000000 ]
mass: 87.620000
- symbol: Sr # 56
coordinates: [ 0.5941324700000000, 0.1479230100000000, 0.6375138400000000 ]
mass: 87.620000
- symbol: Sr # 57
coordinates: [ 0.4058675300000000, 0.8520769900000000, 0.6375138400000000 ]
mass: 87.620000
- symbol: Sr # 58
coordinates: [ 0.1479230100000000, 0.6375138400000000, 0.5941324700000000 ]
mass: 87.620000
- symbol: Sr # 59
coordinates: [ 0.6375138400000000, 0.4058675300000000, 0.8520769900000000 ]
mass: 87.620000
- symbol: Sr # 60
coordinates: [ 0.6375138400000000, 0.5941324700000000, 0.1479230100000000 ]
mass: 87.620000
- symbol: Sr # 61
coordinates: [ 0.8520769900000000, 0.3624861600000000, 0.5941324700000000 ]
mass: 87.620000
- symbol: Sr # 62
coordinates: [ 0.3624861600000000, 0.5941324700000000, 0.8520769900000000 ]
mass: 87.620000
- symbol: Sr # 63
coordinates: [ 0.8520769900000000, 0.6375138400000000, 0.4058675300000000 ]
mass: 87.620000
- symbol: Sr # 64
coordinates: [ 0.1479230100000000, 0.3624861600000000, 0.4058675300000000 ]
mass: 87.620000
- symbol: Sr # 65
coordinates: [ 0.3624861600000000, 0.4058675300000000, 0.1479230100000000 ]
mass: 87.620000
- symbol: Sr # 66
coordinates: [ 0.3520769900000000, 0.9058675300000000, 0.1375138400000000 ]
mass: 87.620000
- symbol: Sr # 67
coordinates: [ 0.6479230100000000, 0.0941324700000000, 0.1375138400000000 ]
mass: 87.620000
- symbol: Sr # 68
coordinates: [ 0.8624861600000000, 0.3520769900000000, 0.0941324700000000 ]
mass: 87.620000
- symbol: Sr # 69
coordinates: [ 0.1375138400000000, 0.3520769900000000, 0.9058675300000000 ]
mass: 87.620000
- symbol: Sr # 70
coordinates: [ 0.0941324700000000, 0.1375138400000000, 0.6479230100000000 ]
mass: 87.620000
- symbol: Sr # 71
coordinates: [ 0.0941324700000000, 0.8624861600000000, 0.3520769900000000 ]
mass: 87.620000
- symbol: Sr # 72
coordinates: [ 0.4058675300000000, 0.1479230100000000, 0.3624861600000000 ]
mass: 87.620000
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.