mp-16663-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.9084730700000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -2.9542365300000002, 5.1168877699999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 29.6653080799999991 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0347321300000000, 0.5173660600000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.5173660600000000, 0.4826339400000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.5173660600000000, 0.0347321300000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.4826339400000000, 0.9652678700000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.4826339400000000, 0.5173660600000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.9652678700000000, 0.4826339400000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.8248833900000000, 0.6497667700000000, 0.6697659100000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8248833900000000, 0.1751166100000000, 0.6697659100000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3502332300000000, 0.1751166100000000, 0.6697659100000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6497667700000000, 0.8248833900000000, 0.1697659100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1751166100000000, 0.3502332300000000, 0.3302340900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1751166100000000, 0.3502332300000000, 0.1697659100000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1751166100000000, 0.8248833900000000, 0.1697659100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3502332300000000, 0.1751166100000000, 0.8302340900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8248833900000000, 0.1751166100000000, 0.8302340900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1751166100000000, 0.8248833900000000, 0.3302340900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6497667700000000, 0.8248833900000000, 0.3302340900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8248833900000000, 0.6497667700000000, 0.8302340900000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1673122100000000, 0.3346244100000000, 0.5773992700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1673122100000000, 0.8326877900000000, 0.5773992700000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6653755900000000, 0.8326877900000000, 0.5773992700000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3346244100000000, 0.1673122100000000, 0.0773992700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8326877900000000, 0.6653755900000000, 0.4226007300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8326877900000000, 0.6653755900000000, 0.0773992700000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0051563400000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5051563400000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9948436600000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4948436600000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1673122100000000, 0.3346244100000000, 0.9226007300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.3346244100000000, 0.1673122100000000, 0.4226007300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8326877900000000, 0.1673122100000000, 0.4226007300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.1673122100000000, 0.8326877900000000, 0.9226007300000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.6653755900000000, 0.8326877900000000, 0.9226007300000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.8326877900000000, 0.1673122100000000, 0.0773992700000000 ]
mass: 15.999400
- symbol: Ti # 35
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7040212000000000 ]
mass: 47.867000
- symbol: Ti # 36
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2040212000000000 ]
mass: 47.867000
- symbol: Ti # 37
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2959788000000000 ]
mass: 47.867000
- symbol: Ti # 38
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7959788000000000 ]
mass: 47.867000
- symbol: Ti # 39
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4456120200000000 ]
mass: 47.867000
- symbol: Ti # 40
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0543879800000000 ]
mass: 47.867000
- symbol: Ti # 41
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9456120200000000 ]
mass: 47.867000
- symbol: Ti # 42
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5543879800000000 ]
mass: 47.867000
- symbol: Y # 43
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3731991400000000 ]
mass: 88.905850
- symbol: Y # 44
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1268008600000000 ]
mass: 88.905850
- symbol: Y # 45
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6268008600000000 ]
mass: 88.905850
- symbol: Y # 46
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8731991400000000 ]
mass: 88.905850
- symbol: Ba # 47
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1840681700000000 ]
mass: 137.327000
- symbol: Ba # 48
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8159318300000000 ]
mass: 137.327000
- symbol: Ba # 49
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5901877500000000 ]
mass: 137.327000
- symbol: Ba # 50
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0901877500000000 ]
mass: 137.327000
- symbol: Ba # 51
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4098122500000000 ]
mass: 137.327000
- symbol: Ba # 52
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9098122500000000 ]
mass: 137.327000
- symbol: Ba # 53
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 137.327000
- symbol: Ba # 54
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 137.327000
- symbol: Ba # 55
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6840681700000000 ]
mass: 137.327000
- symbol: Ba # 56
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 137.327000
- symbol: Ba # 57
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 137.327000
- symbol: Ba # 58
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3159318300000000 ]
mass: 137.327000
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
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.