Materials id 23356 / Bi4B2O9 / P2_1/c (14)

Phonon band structure

../../_images/mp-23356-band.png

Phonon DOS

../../_images/mp-23356-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23356-tprops.png

POSCAR.yaml

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

lattice:
- [    11.1408274100000000,     0.0000000000000000,    -0.0180875200000000 ] # a
- [     0.0000000000000000,     6.5160026499999999,     0.0000000000000000 ] # b
- [    -0.0773122800000000,     0.0000000000000000,    11.0657370400000001 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.2227162200000000,  0.2481955400000000,  0.7540747900000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.7772837800000000,  0.7481955400000000,  0.7459252100000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.7772837800000000,  0.7518044600000000,  0.2459252100000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.2227162200000000,  0.2518044600000000,  0.2540747900000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.7486593499999999,  0.2680195600000000,  0.7659114500000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.2513406500000000,  0.7680195600000000,  0.7340885500000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.2513406500000000,  0.7319804400000000,  0.2340885500000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.7486593499999999,  0.2319804400000000,  0.2659114500000000 ]
  mass: 10.811000
- symbol: O  # 9
  coordinates: [  0.7088038400000000,  0.1875883000000000,  0.6575268200000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2911961600000000,  0.6875883000000000,  0.8424731800000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2911961600000000,  0.8124117000000000,  0.3424731800000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7088038400000000,  0.3124117000000000,  0.1575268200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3364339100000000,  0.1747792200000000,  0.7786544100000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6635660900000000,  0.6747792200000000,  0.7213455900000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1439142000000000,  0.2714397200000000,  0.8506066600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6635660900000000,  0.8252207800000000,  0.2213455900000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4971365800000000,  0.0929455200000000,  0.1123157800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5028634199999999,  0.5929455200000000,  0.3876842200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5028634199999999,  0.9070544800000000,  0.8876842200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4971365800000000,  0.4070544800000000,  0.6123157800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3854272400000000,  0.1062999100000000,  0.4933056000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6145727600000001,  0.6062999100000001,  0.0066944000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6145727600000001,  0.8937000899999999,  0.5066944000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3854272400000000,  0.3937000900000000,  0.9933056000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8636179700000000,  0.1594848200000000,  0.2838050200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1363820300000000,  0.6594848200000000,  0.2161949800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1363820300000000,  0.8405151800000000,  0.7161949800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8636179700000000,  0.3405151800000000,  0.7838050200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9202527900000000,  0.1591883700000000,  0.0144985200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0797472100000000,  0.6591883700000000,  0.4855014800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0797472100000000,  0.8408116300000000,  0.9855014800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9202527900000000,  0.3408116300000000,  0.5144985200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1861825500000000,  0.2051460400000000,  0.1374260800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8138174500000001,  0.7051460400000000,  0.3625739200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8138174500000001,  0.7948539600000000,  0.8625739200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1861825500000000,  0.2948539600000000,  0.6374260800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6728453599999999,  0.2245191700000000,  0.3660283500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3271546400000000,  0.7245191700000000,  0.1339716500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3271546400000000,  0.7754808300000000,  0.6339716500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6728453599999999,  0.2754808300000000,  0.8660283500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1439142000000000,  0.2285602800000000,  0.3506066600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8560858000000000,  0.7285602799999999,  0.1493933400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8560858000000000,  0.7714397200000001,  0.6493933400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3364339100000000,  0.3252207800000000,  0.2786544100000000 ]
  mass: 15.999400
- symbol: Bi # 45
  coordinates: [  0.3438358800000000,  0.0530925400000000,  0.9803402400000000 ]
  mass: 208.980400
- symbol: Bi # 46
  coordinates: [  0.6561641200000000,  0.5530925400000000,  0.5196597600000000 ]
  mass: 208.980400
- symbol: Bi # 47
  coordinates: [  0.6561641200000000,  0.9469074600000000,  0.0196597600000000 ]
  mass: 208.980400
- symbol: Bi # 48
  coordinates: [  0.3438358800000000,  0.4469074600000000,  0.4803402400000000 ]
  mass: 208.980400
- symbol: Bi # 49
  coordinates: [  0.5013099400000000,  0.0692515800000000,  0.6604530199999999 ]
  mass: 208.980400
- symbol: Bi # 50
  coordinates: [  0.4986900600000000,  0.5692515800000000,  0.8395469800000001 ]
  mass: 208.980400
- symbol: Bi # 51
  coordinates: [  0.4986900600000000,  0.9307484200000000,  0.3395469800000000 ]
  mass: 208.980400
- symbol: Bi # 52
  coordinates: [  0.5013099400000000,  0.4307484200000000,  0.1604530200000000 ]
  mass: 208.980400
- symbol: Bi # 53
  coordinates: [  0.8045751200000000,  0.4591379600000000,  0.9920795600000000 ]
  mass: 208.980400
- symbol: Bi # 54
  coordinates: [  0.1954248800000000,  0.9591379600000000,  0.5079204400000000 ]
  mass: 208.980400
- symbol: Bi # 55
  coordinates: [  0.1954248800000000,  0.5408620400000000,  0.0079204400000000 ]
  mass: 208.980400
- symbol: Bi # 56
  coordinates: [  0.8045751200000000,  0.0408620400000000,  0.4920795600000000 ]
  mass: 208.980400
- symbol: Bi # 57
  coordinates: [  0.9892430100000000,  0.0192366200000000,  0.8461057400000001 ]
  mass: 208.980400
- symbol: Bi # 58
  coordinates: [  0.0107569900000000,  0.5192366200000000,  0.6538942599999999 ]
  mass: 208.980400
- symbol: Bi # 59
  coordinates: [  0.0107569900000000,  0.9807633800000000,  0.1538942600000000 ]
  mass: 208.980400
- symbol: Bi # 60
  coordinates: [  0.9892430100000000,  0.4807633800000000,  0.3461057400000000 ]
  mass: 208.980400
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

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.

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