mp-15803-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 11.5408916500000007, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.5408916500000007, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.5408916500000007 ] # c
points:
- symbol: Mg # 1
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 24.305000
- symbol: Mg # 2
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 24.305000
- symbol: Mg # 3
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 24.305000
- symbol: Mg # 4
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 24.305000
- symbol: Mg # 5
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 24.305000
- symbol: Mg # 6
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 24.305000
- symbol: Mg # 7
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 24.305000
- symbol: Mg # 8
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 24.305000
- symbol: Se # 9
coordinates: [ 0.6203472200000000, 0.3796527800000000, 0.6203472200000000 ]
mass: 78.960000
- symbol: Se # 10
coordinates: [ 0.3703472200000000, 0.6296527800000000, 0.1296527800000000 ]
mass: 78.960000
- symbol: Se # 11
coordinates: [ 0.6296527800000000, 0.8703472200000000, 0.6296527800000000 ]
mass: 78.960000
- symbol: Se # 12
coordinates: [ 0.6203472200000000, 0.6203472200000000, 0.3796527800000000 ]
mass: 78.960000
- symbol: Se # 13
coordinates: [ 0.8796527800000000, 0.6203472200000000, 0.1203472200000000 ]
mass: 78.960000
- symbol: Se # 14
coordinates: [ 0.8703472200000000, 0.8703472200000000, 0.8703472200000000 ]
mass: 78.960000
- symbol: Se # 15
coordinates: [ 0.6296527800000000, 0.6296527800000000, 0.8703472200000000 ]
mass: 78.960000
- symbol: Se # 16
coordinates: [ 0.3796527800000000, 0.3796527800000000, 0.3796527800000000 ]
mass: 78.960000
- symbol: Se # 17
coordinates: [ 0.6203472200000000, 0.8796527800000000, 0.1203472200000000 ]
mass: 78.960000
- symbol: Se # 18
coordinates: [ 0.3703472200000000, 0.1296527800000000, 0.6296527800000000 ]
mass: 78.960000
- symbol: Se # 19
coordinates: [ 0.6296527800000000, 0.3703472200000000, 0.1296527800000000 ]
mass: 78.960000
- symbol: Se # 20
coordinates: [ 0.6203472200000000, 0.1203472200000000, 0.8796527800000000 ]
mass: 78.960000
- symbol: Se # 21
coordinates: [ 0.8796527800000000, 0.1203472200000000, 0.6203472200000000 ]
mass: 78.960000
- symbol: Se # 22
coordinates: [ 0.8703472200000000, 0.3703472200000000, 0.3703472200000000 ]
mass: 78.960000
- symbol: Se # 23
coordinates: [ 0.6296527800000000, 0.1296527800000000, 0.3703472200000000 ]
mass: 78.960000
- symbol: Se # 24
coordinates: [ 0.3796527800000000, 0.8796527800000000, 0.8796527800000000 ]
mass: 78.960000
- symbol: Se # 25
coordinates: [ 0.1203472200000000, 0.3796527800000000, 0.1203472200000000 ]
mass: 78.960000
- symbol: Se # 26
coordinates: [ 0.8703472200000000, 0.6296527800000000, 0.6296527800000000 ]
mass: 78.960000
- symbol: Se # 27
coordinates: [ 0.1296527800000000, 0.8703472200000000, 0.1296527800000000 ]
mass: 78.960000
- symbol: Se # 28
coordinates: [ 0.1203472200000000, 0.6203472200000000, 0.8796527800000000 ]
mass: 78.960000
- symbol: Se # 29
coordinates: [ 0.3796527800000000, 0.6203472200000000, 0.6203472200000000 ]
mass: 78.960000
- symbol: Se # 30
coordinates: [ 0.3703472200000000, 0.8703472200000000, 0.3703472200000000 ]
mass: 78.960000
- symbol: Se # 31
coordinates: [ 0.1296527800000000, 0.6296527800000000, 0.3703472200000000 ]
mass: 78.960000
- symbol: Se # 32
coordinates: [ 0.8796527800000000, 0.3796527800000000, 0.8796527800000000 ]
mass: 78.960000
- symbol: Se # 33
coordinates: [ 0.1203472200000000, 0.8796527800000000, 0.6203472200000000 ]
mass: 78.960000
- symbol: Se # 34
coordinates: [ 0.8703472200000000, 0.1296527800000000, 0.1296527800000000 ]
mass: 78.960000
- symbol: Se # 35
coordinates: [ 0.1296527800000000, 0.3703472200000000, 0.6296527800000000 ]
mass: 78.960000
- symbol: Se # 36
coordinates: [ 0.1203472200000000, 0.1203472200000000, 0.3796527800000000 ]
mass: 78.960000
- symbol: Se # 37
coordinates: [ 0.3796527800000000, 0.1203472200000000, 0.1203472200000000 ]
mass: 78.960000
- symbol: Se # 38
coordinates: [ 0.3703472200000000, 0.3703472200000000, 0.8703472200000000 ]
mass: 78.960000
- symbol: Se # 39
coordinates: [ 0.1296527800000000, 0.1296527800000000, 0.8703472200000000 ]
mass: 78.960000
- symbol: Se # 40
coordinates: [ 0.8796527800000000, 0.8796527800000000, 0.3796527800000000 ]
mass: 78.960000
- symbol: Y # 41
coordinates: [ 0.6250000000000000, 0.8750000000000000, 0.8750000000000000 ]
mass: 88.905850
- symbol: Y # 42
coordinates: [ 0.3750000000000000, 0.8750000000000000, 0.1250000000000000 ]
mass: 88.905850
- symbol: Y # 43
coordinates: [ 0.1250000000000000, 0.6250000000000000, 0.1250000000000000 ]
mass: 88.905850
- symbol: Y # 44
coordinates: [ 0.3750000000000000, 0.6250000000000000, 0.3750000000000000 ]
mass: 88.905850
- symbol: Y # 45
coordinates: [ 0.6250000000000000, 0.3750000000000000, 0.3750000000000000 ]
mass: 88.905850
- symbol: Y # 46
coordinates: [ 0.3750000000000000, 0.3750000000000000, 0.6250000000000000 ]
mass: 88.905850
- symbol: Y # 47
coordinates: [ 0.1250000000000000, 0.1250000000000000, 0.6250000000000000 ]
mass: 88.905850
- symbol: Y # 48
coordinates: [ 0.3750000000000000, 0.1250000000000000, 0.8750000000000000 ]
mass: 88.905850
- symbol: Y # 49
coordinates: [ 0.1250000000000000, 0.8750000000000000, 0.3750000000000000 ]
mass: 88.905850
- symbol: Y # 50
coordinates: [ 0.8750000000000000, 0.8750000000000000, 0.6250000000000000 ]
mass: 88.905850
- symbol: Y # 51
coordinates: [ 0.6250000000000000, 0.6250000000000000, 0.6250000000000000 ]
mass: 88.905850
- symbol: Y # 52
coordinates: [ 0.8750000000000000, 0.6250000000000000, 0.8750000000000000 ]
mass: 88.905850
- symbol: Y # 53
coordinates: [ 0.1250000000000000, 0.3750000000000000, 0.8750000000000000 ]
mass: 88.905850
- symbol: Y # 54
coordinates: [ 0.8750000000000000, 0.3750000000000000, 0.1250000000000000 ]
mass: 88.905850
- symbol: Y # 55
coordinates: [ 0.6250000000000000, 0.1250000000000000, 0.1250000000000000 ]
mass: 88.905850
- symbol: Y # 56
coordinates: [ 0.8750000000000000, 0.1250000000000000, 0.3750000000000000 ]
mass: 88.905850
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
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.