mp-8056-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.3342927299999996, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 13.8050108799999993, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.0059352800000001 ] # c
points:
- symbol: B # 1
coordinates: [ 0.7454295200000000, 0.4509600300000000, 0.3718513200000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.7545704800000000, 0.0490399700000000, 0.3718513200000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.2454295200000000, 0.5490399700000000, 0.1281486800000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.2545704800000000, 0.9509600300000000, 0.1281486800000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.2545704800000000, 0.5490399700000000, 0.6281486800000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.2454295200000000, 0.9509600300000000, 0.6281486800000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.7545704800000000, 0.4509600300000000, 0.8718513200000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.7454295200000000, 0.0490399700000000, 0.8718513200000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.5354458200000000, 0.1369912300000000, 0.1263255400000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.9645541800000000, 0.3630087700000000, 0.1263255400000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.0354458200000000, 0.8630087700000000, 0.3736744600000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.4645541800000000, 0.6369912300000000, 0.3736744600000000 ]
mass: 10.811000
- symbol: B # 13
coordinates: [ 0.4645541800000000, 0.8630087700000000, 0.8736744600000000 ]
mass: 10.811000
- symbol: B # 14
coordinates: [ 0.0354458200000000, 0.6369912300000000, 0.8736744600000000 ]
mass: 10.811000
- symbol: B # 15
coordinates: [ 0.9645541800000000, 0.1369912300000000, 0.6263255400000000 ]
mass: 10.811000
- symbol: B # 16
coordinates: [ 0.5354458200000000, 0.3630087700000000, 0.6263255400000000 ]
mass: 10.811000
- symbol: O # 17
coordinates: [ 0.8895299000000000, 0.1126420100000000, 0.8608476300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6104701000000000, 0.3873579900000000, 0.8608476300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3895299000000000, 0.8873579900000000, 0.6391523700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1104701000000000, 0.6126420100000000, 0.6391523700000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1104701000000000, 0.8873579900000000, 0.1391523700000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3895299000000000, 0.6126420100000000, 0.1391523700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6104701000000000, 0.1126420100000000, 0.3608476300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8895299000000000, 0.3873579900000000, 0.3608476300000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3932441100000000, 0.1866830600000000, 0.1304834000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1067558900000000, 0.3133169400000000, 0.1304834000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.8932441100000000, 0.8133169400000000, 0.3695166000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.6067558900000000, 0.6866830600000000, 0.3695166000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.6067558900000000, 0.8133169400000000, 0.8695166000000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8932441100000000, 0.6866830600000000, 0.8695166000000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1067558900000000, 0.1866830600000000, 0.6304834000000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.3932441100000000, 0.3133169400000000, 0.6304834000000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.7419731899999999, 0.9894377000000000, 0.6220375100000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.7580268100000001, 0.5105623000000000, 0.6220375100000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.2419731900000000, 0.0105623000000000, 0.8779624900000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.2580268100000000, 0.4894377000000000, 0.8779624900000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.2580268100000000, 0.0105623000000000, 0.3779624900000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.2419731900000000, 0.4894377000000000, 0.3779624900000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.7580268100000001, 0.9894377000000000, 0.1220375100000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.7419731899999999, 0.5105623000000000, 0.1220375100000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.5996571500000000, 0.1086387700000000, 0.8863300300000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.9003428500000000, 0.3913612300000000, 0.8863300300000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.0996571500000000, 0.8913612300000000, 0.6136699700000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.4003428500000000, 0.6086387700000000, 0.6136699700000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.4003428500000000, 0.8913612300000000, 0.1136699700000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.0996571500000000, 0.6086387700000000, 0.1136699700000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.9003428500000000, 0.1086387700000000, 0.3863300300000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.5996571500000000, 0.3913612300000000, 0.3863300300000000 ]
mass: 15.999400
- symbol: Ca # 49
coordinates: [ 0.3841400500000000, 0.3559100400000000, 0.1215480900000000 ]
mass: 40.078000
- symbol: Ca # 50
coordinates: [ 0.1158599500000000, 0.1440899600000000, 0.1215480900000000 ]
mass: 40.078000
- symbol: Ca # 51
coordinates: [ 0.8841400500000000, 0.6440899600000000, 0.3784519100000000 ]
mass: 40.078000
- symbol: Ca # 52
coordinates: [ 0.6158599500000000, 0.8559100400000000, 0.3784519100000000 ]
mass: 40.078000
- symbol: Ca # 53
coordinates: [ 0.6158599500000000, 0.6440899600000000, 0.8784519100000000 ]
mass: 40.078000
- symbol: Ca # 54
coordinates: [ 0.8841400500000000, 0.8559100400000000, 0.8784519100000000 ]
mass: 40.078000
- symbol: Ca # 55
coordinates: [ 0.1158599500000000, 0.3559100400000000, 0.6215480900000000 ]
mass: 40.078000
- symbol: Ca # 56
coordinates: [ 0.3841400500000000, 0.1440899600000000, 0.6215480900000000 ]
mass: 40.078000
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.