Materials id 8271 / Ba2Ca(BO2)6 / R-3 (148)

Phonon band structure

../../_images/mp-8271-band.png

Phonon DOS

../../_images/mp-8271-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-8271-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     7.1626667399999997,     0.0000000200000000,     0.0000000000000000 ] # a
- [    -3.5813333900000002,     6.2030513400000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    17.5698812699999998 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.5056759500000000,  0.6199771500000000,  0.2498674700000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.2866438200000000,  0.4476345300000000,  0.0834658700000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.1609907100000000,  0.7133561800000000,  0.0834658700000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.5523654700000000,  0.8390092900000000,  0.0834658700000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.3800228500000000,  0.8856988000000000,  0.2498674700000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.1143012000000000,  0.4943240500000000,  0.2498674700000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.1723426200000000,  0.9533104900000000,  0.5832008000000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.9533104900000000,  0.7809678600000000,  0.4167992000000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.8276573800000000,  0.0466895100000000,  0.4167992000000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.2190321400000000,  0.1723426200000000,  0.4167992000000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.0466895100000000,  0.2190321400000000,  0.5832008000000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.7809678600000000,  0.8276573800000000,  0.5832008000000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.8390092900000000,  0.2866438200000000,  0.9165341299999999 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.6199771500000000,  0.1143012000000000,  0.7501325300000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.4943240500000000,  0.3800228500000000,  0.7501325300000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.8856988000000000,  0.5056759500000000,  0.7501325300000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.7133561800000000,  0.5523654700000000,  0.9165341299999999 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.4476345300000000,  0.1609907100000000,  0.9165341299999999 ]
  mass: 10.811000
- symbol: O  # 19
  coordinates: [  0.5003695400000000,  0.6219122300000000,  0.0818560700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3780877700000000,  0.8784573000000000,  0.0818560700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1215427000000000,  0.4996304600000000,  0.0818560700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5451239700000000,  0.8337028800000000,  0.2514772600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2495633200000000,  0.2465754600000000,  0.0868276400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2885789000000000,  0.4548760300000000,  0.2514772600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1662971200000000,  0.7114211000000000,  0.2514772600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7534245400000000,  0.0029878400000000,  0.0868276400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9970121600000000,  0.7504366800000000,  0.0868276400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9132421300000000,  0.3303454900000000,  0.2465056900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6696545100000000,  0.5828966600000000,  0.2465056900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4171033400000000,  0.0867578700000000,  0.2465056900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1670362100000000,  0.9552455600000000,  0.4151894100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0447544400000000,  0.2117906400000000,  0.4151894100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7882093600000000,  0.8329637900000000,  0.4151894100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2117906400000000,  0.1670362100000000,  0.5848105900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9162299900000000,  0.5799087900000000,  0.4201609700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9552455600000000,  0.7882093600000000,  0.5848105900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8329637900000000,  0.0447544400000000,  0.5848105900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4200912100000000,  0.3363211800000000,  0.4201609700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6636788200000000,  0.0837700100000000,  0.4201609700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5799087900000000,  0.6636788200000000,  0.5798390300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3363211800000000,  0.9162299900000000,  0.5798390300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0837700100000000,  0.4200912100000000,  0.5798390300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8337028800000000,  0.2885789000000000,  0.7485227400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7114211000000000,  0.5451239700000000,  0.7485227400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4548760300000000,  0.1662971200000000,  0.7485227400000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8784573000000000,  0.5003695400000000,  0.9181439300000001 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5828966600000000,  0.9132421300000000,  0.7534943100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6219122300000000,  0.1215427000000000,  0.9181439300000001 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.4996304600000000,  0.3780877700000000,  0.9181439300000001 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0867578700000000,  0.6696545100000000,  0.7534943100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3303454900000000,  0.4171033400000000,  0.7534943100000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2465754600000000,  0.9970121600000000,  0.9131723600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.0029878400000000,  0.2495633200000000,  0.9131723600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7504366800000000,  0.7534245400000000,  0.9131723600000000 ]
  mass: 15.999400
- symbol: Ca # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 56
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 40.078000
- symbol: Ca # 57
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 40.078000
- symbol: Ba # 58
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1255509000000000 ]
  mass: 137.327000
- symbol: Ba # 59
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2077824400000000 ]
  mass: 137.327000
- symbol: Ba # 60
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4588842300000000 ]
  mass: 137.327000
- symbol: Ba # 61
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5411157700000000 ]
  mass: 137.327000
- symbol: Ba # 62
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7922175600000000 ]
  mass: 137.327000
- symbol: Ba # 63
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8744491000000000 ]
  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
- 59
- 60
- 61
- 62
- 63

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