Materials id 530033 / B8O / P2_1/m (11)

Phonon band structure

../../_images/mp-530033-band.png

Phonon DOS

../../_images/mp-530033-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-530033-tprops.png

POSCAR.yaml

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

lattice:
- [     7.3223801599999998,     0.0000000000000000,     0.0035074200000000 ] # a
- [     0.0000000000000000,     5.2923900000000001,     0.0000000000000000 ] # b
- [    -0.4223227100000000,     0.0000000000000000,    10.2190519299999991 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.9171616000000000,  0.5836775300000000,  0.2093977100000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.3248494700000000,  0.5327856600000000,  0.3003811500000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.1909488900000000,  0.5159373300000000,  0.4412480600000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.4193716700000000,  0.0804387100000000,  0.4563965300000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.4193716700000000,  0.4195612900000000,  0.4563965300000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.5806283300000000,  0.5804387100000000,  0.5436034700000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.2507129100000000,  0.2500000000000000,  0.5383921900000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.6751505300000000,  0.0327856600000000,  0.6996188500000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.6751505300000000,  0.4672143400000000,  0.6996188500000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.9108182500000001,  0.5800936100000000,  0.7141725000000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.7413992100000000,  0.7500000000000000,  0.7966220600000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.3143784700000000,  0.5104863800000000,  0.8010104000000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.4701691500000000,  0.2500000000000000,  0.7999721100000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.0490654100000000,  0.2500000000000000,  0.9367997500000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.1916722300000000,  0.5123458900000000,  0.9432480800000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.4245433500000000,  0.0847628900000000,  0.9537570500000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.4245433500000000,  0.4152371100000000,  0.9537570500000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.5754566500000000,  0.5847628900000000,  0.0462429500000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.8083277700000000,  0.4876541100000000,  0.0567519200000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.8083277700000000,  0.0123458900000000,  0.0567519200000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.9509345900000000,  0.7500000000000000,  0.0632002500000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.2566346900000000,  0.2500000000000000,  0.0387621400000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.2586007900000000,  0.2500000000000000,  0.2033779400000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.6856215300000000,  0.0104863800000000,  0.1989896000000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.6856215300000000,  0.4895136200000000,  0.1989896000000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.9171616000000000,  0.9163224700000000,  0.2093977100000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.0891817500000000,  0.4199063900000000,  0.2858275000000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.0891817500000000,  0.0800936100000000,  0.2858275000000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.3248494700000000,  0.9672143400000000,  0.3003811500000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.7486441600000000,  0.7500000000000000,  0.2965927700000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.4549319700000000,  0.2500000000000000,  0.3129082900000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.0500222700000000,  0.2500000000000000,  0.4326940300000000 ]
  mass: 10.811000
- symbol: B  # 33
  coordinates: [  0.1909488900000000,  0.9840626700000000,  0.4412480600000000 ]
  mass: 10.811000
- symbol: B  # 34
  coordinates: [  0.5806283300000000,  0.9195612900000000,  0.5436034700000000 ]
  mass: 10.811000
- symbol: B  # 35
  coordinates: [  0.8090511100000000,  0.4840626700000000,  0.5587519399999999 ]
  mass: 10.811000
- symbol: B  # 36
  coordinates: [  0.8090511100000000,  0.0159373300000000,  0.5587519399999999 ]
  mass: 10.811000
- symbol: B  # 37
  coordinates: [  0.9499777300000000,  0.7500000000000000,  0.5673059700000000 ]
  mass: 10.811000
- symbol: B  # 38
  coordinates: [  0.5450680300000000,  0.7500000000000000,  0.6870917100000000 ]
  mass: 10.811000
- symbol: B  # 39
  coordinates: [  0.2513558400000000,  0.2500000000000000,  0.7034072300000000 ]
  mass: 10.811000
- symbol: B  # 40
  coordinates: [  0.9108182500000001,  0.9199063900000000,  0.7141725000000000 ]
  mass: 10.811000
- symbol: B  # 41
  coordinates: [  0.0828384000000000,  0.4163224700000000,  0.7906022900000000 ]
  mass: 10.811000
- symbol: B  # 42
  coordinates: [  0.0828384000000000,  0.0836775300000000,  0.7906022900000000 ]
  mass: 10.811000
- symbol: B  # 43
  coordinates: [  0.3143784700000000,  0.9895136200000000,  0.8010104000000000 ]
  mass: 10.811000
- symbol: B  # 44
  coordinates: [  0.7433653099999999,  0.7500000000000000,  0.9612378600000000 ]
  mass: 10.811000
- symbol: B  # 45
  coordinates: [  0.1916722300000000,  0.9876541100000000,  0.9432480800000000 ]
  mass: 10.811000
- symbol: B  # 46
  coordinates: [  0.5754566500000000,  0.9152371100000000,  0.0462429500000000 ]
  mass: 10.811000
- symbol: B  # 47
  coordinates: [  0.5298308500000000,  0.7500000000000000,  0.2000278900000000 ]
  mass: 10.811000
- symbol: B  # 48
  coordinates: [  0.7492870900000000,  0.7500000000000000,  0.4616078100000000 ]
  mass: 10.811000
- symbol: O  # 49
  coordinates: [  0.1282692300000000,  0.7500000000000000,  0.5033052000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3660320100000000,  0.7500000000000000,  0.7424243100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8681001900000000,  0.2500000000000000,  0.9962668500000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1318998100000000,  0.7500000000000000,  0.0037331500000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6339679900000000,  0.2500000000000000,  0.2575756900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8717307700000000,  0.2500000000000000,  0.4966948000000000 ]
  mass: 15.999400
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

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