Materials id 557855 / CaGaBO4 / Ccc2 (37)

Phonon band structure

../../_images/mp-557855-band.png

Phonon DOS

../../_images/mp-557855-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-557855-tprops.png

POSCAR.yaml

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

lattice:
- [     8.2789312400000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    15.4493457099999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.8432863599999996 ] # c
points:
- symbol: Ca # 1
  coordinates: [  0.3581466600000000,  0.0904596000000000,  0.9004137200000000 ]
  mass: 40.078000
- symbol: Ca # 2
  coordinates: [  0.6418533400000000,  0.0904596000000000,  0.4004137200000000 ]
  mass: 40.078000
- symbol: Ca # 3
  coordinates: [  0.1418533400000000,  0.4095404000000000,  0.9004137200000000 ]
  mass: 40.078000
- symbol: Ca # 4
  coordinates: [  0.8581466600000000,  0.4095404000000000,  0.4004137200000000 ]
  mass: 40.078000
- symbol: Ca # 5
  coordinates: [  0.8581466600000000,  0.5904596000000000,  0.9004137200000000 ]
  mass: 40.078000
- symbol: Ca # 6
  coordinates: [  0.1418533400000000,  0.5904596000000000,  0.4004137200000000 ]
  mass: 40.078000
- symbol: Ca # 7
  coordinates: [  0.6418533400000000,  0.9095404000000000,  0.9004137200000000 ]
  mass: 40.078000
- symbol: Ca # 8
  coordinates: [  0.3581466600000000,  0.9095404000000000,  0.4004137200000000 ]
  mass: 40.078000
- symbol: Ga # 9
  coordinates: [  0.0184541400000000,  0.2063842600000000,  0.6266705200000000 ]
  mass: 69.723000
- symbol: Ga # 10
  coordinates: [  0.5184541400000000,  0.2936157400000000,  0.1266705200000000 ]
  mass: 69.723000
- symbol: Ga # 11
  coordinates: [  0.9815458600000000,  0.2063842600000000,  0.1266705200000000 ]
  mass: 69.723000
- symbol: Ga # 12
  coordinates: [  0.4815458600000000,  0.2936157400000000,  0.6266705200000000 ]
  mass: 69.723000
- symbol: Ga # 13
  coordinates: [  0.5184541400000000,  0.7063842600000000,  0.6266705200000000 ]
  mass: 69.723000
- symbol: Ga # 14
  coordinates: [  0.0184541400000000,  0.7936157400000000,  0.1266705200000000 ]
  mass: 69.723000
- symbol: Ga # 15
  coordinates: [  0.4815458600000000,  0.7063842600000000,  0.1266705200000000 ]
  mass: 69.723000
- symbol: Ga # 16
  coordinates: [  0.9815458600000000,  0.7936157400000000,  0.6266705200000000 ]
  mass: 69.723000
- symbol: B  # 17
  coordinates: [  0.7591828500000000,  0.1084094500000000,  0.8588476000000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.2408171500000000,  0.1084094500000000,  0.3588476000000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.7408171500000000,  0.3915905500000000,  0.8588476000000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.2591828500000000,  0.3915905500000000,  0.3588476000000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.2591828500000000,  0.6084094500000000,  0.8588476000000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.7408171500000000,  0.6084094500000000,  0.3588476000000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.2408171500000000,  0.8915905500000000,  0.8588476000000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.7591828500000000,  0.8915905500000000,  0.3588476000000000 ]
  mass: 10.811000
- symbol: O  # 25
  coordinates: [  0.1530234800000000,  0.1298518500000000,  0.1648287400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3724759300000000,  0.0564187000000000,  0.3237258700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4635749300000000,  0.2275938900000000,  0.8816451400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8724759300000000,  0.4435813000000000,  0.8237258700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1275240700000000,  0.4435813000000000,  0.3237258700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8013010699999999,  0.1357103700000000,  0.0778684200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5364250699999999,  0.2275938900000000,  0.3816451400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9635749300000001,  0.2724061100000000,  0.3816451400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1986989300000000,  0.1357103700000000,  0.5778684200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8469765200000000,  0.1298518500000000,  0.6648287400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6986989300000001,  0.3642896300000000,  0.0778684200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0364250700000000,  0.2724061100000000,  0.8816451400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6530234800000000,  0.3701481500000000,  0.6648287400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3469765200000000,  0.3701481500000000,  0.1648287400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6275240700000000,  0.0564187000000000,  0.8237258700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3013010700000000,  0.3642896300000000,  0.5778684200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6530234800000000,  0.6298518500000000,  0.1648287400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8724759300000000,  0.5564187000000000,  0.3237258700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9635749300000001,  0.7275938900000000,  0.8816451400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3724759300000000,  0.9435813000000000,  0.8237258700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6275240700000000,  0.9435813000000000,  0.3237258700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3013010700000000,  0.6357103700000000,  0.0778684200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0364250700000000,  0.7275938900000000,  0.3816451400000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4635749300000000,  0.7724061100000000,  0.3816451400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6986989300000001,  0.6357103700000000,  0.5778684200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3469765200000000,  0.6298518500000000,  0.6648287400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1986989300000000,  0.8642896300000000,  0.0778684200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5364250699999999,  0.7724061100000000,  0.8816451400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1530234800000000,  0.8701481500000000,  0.6648287400000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8469765200000000,  0.8701481500000000,  0.1648287400000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1275240700000000,  0.5564187000000000,  0.8237258700000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8013010699999999,  0.8642896300000000,  0.5778684200000000 ]
  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
- 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