Materials id 8056 / Ca(BO2)2 / Pccn (56)

Phonon band structure

../../_images/mp-8056-band.png

Phonon DOS

../../_images/mp-8056-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-8056-tprops.png

POSCAR.yaml

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

Citation

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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license