Materials id 7367 / Ca(GaO2)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-7367-band.png

Phonon DOS

../../_images/mp-7367-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-7367-tprops.png

POSCAR.yaml

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

lattice:
- [     7.9285941600000003,     0.0000000000000000,     0.0005821700000000 ] # a
- [     0.0000000000000000,     8.7979074100000005,     0.0000000000000000 ] # b
- [    -0.8932706300000000,     0.0000000000000000,    10.5486465500000008 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0303054200000000,  0.0309626800000000,  0.8249573100000001 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.9696945800000000,  0.5309626800000000,  0.6750426899999999 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.9696945800000000,  0.9690373200000000,  0.1750426900000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.0303054200000000,  0.4690373200000000,  0.3249573100000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.7680607100000000,  0.2542805700000000,  0.7155220900000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.2319392900000000,  0.7542805700000000,  0.7844779100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.2319392900000000,  0.7457194300000000,  0.2844779100000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.7680607100000000,  0.2457194300000000,  0.2155220900000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7266135400000000,  0.9110530500000000,  0.6962832400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2733864600000000,  0.4110530500000000,  0.8037167600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2733864600000000,  0.0889469500000000,  0.3037167600000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7266135400000000,  0.5889469500000000,  0.1962832400000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2072143500000000,  0.9283970800000000,  0.5448583100000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7927856500000000,  0.4283970800000000,  0.9551416900000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.7927856500000000,  0.0716029200000000,  0.4551416900000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2072143500000000,  0.5716029200000000,  0.0448583100000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4867038200000000,  0.1646439000000000,  0.5508098800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5132961800000000,  0.6646439000000000,  0.9491901200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5132961800000000,  0.8353561000000000,  0.4491901200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4867038200000000,  0.3353561000000000,  0.0508098800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1338621300000000,  0.2572794600000000,  0.5696326600000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8661378700000000,  0.7572794600000000,  0.9303673400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8661378700000000,  0.7427205400000000,  0.4303673400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1338621300000000,  0.2427205400000000,  0.0696326600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3759547100000000,  0.4369801500000000,  0.2817604600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6240452900000000,  0.9369801500000000,  0.2182395400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6240452900000000,  0.5630198500000000,  0.7182395400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3759547100000000,  0.0630198500000000,  0.7817604600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7230051500000000,  0.4141700200000000,  0.4583279000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2769948500000000,  0.9141700200000000,  0.0416721000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2769948500000000,  0.5858299800000000,  0.5416721000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7230051500000000,  0.0858299800000000,  0.9583279000000000 ]
  mass: 15.999400
- symbol: Ca # 33
  coordinates: [  0.0014005600000000,  0.2872595000000000,  0.8701675400000000 ]
  mass: 40.078000
- symbol: Ca # 34
  coordinates: [  0.9985994400000000,  0.7872595000000000,  0.6298324600000000 ]
  mass: 40.078000
- symbol: Ca # 35
  coordinates: [  0.9985994400000000,  0.7127405000000000,  0.1298324600000000 ]
  mass: 40.078000
- symbol: Ca # 36
  coordinates: [  0.0014005600000000,  0.2127405000000000,  0.3701675400000000 ]
  mass: 40.078000
- symbol: Ca # 37
  coordinates: [  0.5388547500000000,  0.2644410500000000,  0.8532901200000000 ]
  mass: 40.078000
- symbol: Ca # 38
  coordinates: [  0.4611452500000000,  0.7644410500000000,  0.6467098800000000 ]
  mass: 40.078000
- symbol: Ca # 39
  coordinates: [  0.4611452500000000,  0.7355589500000000,  0.1467098800000000 ]
  mass: 40.078000
- symbol: Ca # 40
  coordinates: [  0.5388547500000000,  0.2355589500000000,  0.3532901200000000 ]
  mass: 40.078000
- symbol: Ga # 41
  coordinates: [  0.2373383500000000,  0.9409280500000000,  0.8700433600000000 ]
  mass: 69.723000
- symbol: Ga # 42
  coordinates: [  0.7626616500000000,  0.4409280500000000,  0.6299566400000000 ]
  mass: 69.723000
- symbol: Ga # 43
  coordinates: [  0.7626616500000000,  0.0590719500000000,  0.1299566400000000 ]
  mass: 69.723000
- symbol: Ga # 44
  coordinates: [  0.2373383500000000,  0.5590719500000000,  0.3700433600000000 ]
  mass: 69.723000
- symbol: Ga # 45
  coordinates: [  0.8257372600000000,  0.9462478500000000,  0.8610866200000000 ]
  mass: 69.723000
- symbol: Ga # 46
  coordinates: [  0.1742627400000000,  0.4462478500000000,  0.6389133800000000 ]
  mass: 69.723000
- symbol: Ga # 47
  coordinates: [  0.1742627400000000,  0.0537521500000000,  0.1389133800000000 ]
  mass: 69.723000
- symbol: Ga # 48
  coordinates: [  0.8257372600000000,  0.5537521500000000,  0.3610866200000000 ]
  mass: 69.723000
- symbol: Ga # 49
  coordinates: [  0.6992160700000000,  0.0945644700000000,  0.6092164500000000 ]
  mass: 69.723000
- symbol: Ga # 50
  coordinates: [  0.3007839300000000,  0.5945644700000000,  0.8907835500000000 ]
  mass: 69.723000
- symbol: Ga # 51
  coordinates: [  0.3007839300000000,  0.9054355300000000,  0.3907835500000000 ]
  mass: 69.723000
- symbol: Ga # 52
  coordinates: [  0.6992160700000000,  0.4054355300000000,  0.1092164500000000 ]
  mass: 69.723000
- symbol: Ga # 53
  coordinates: [  0.2891263600000000,  0.1095686800000000,  0.6178894900000000 ]
  mass: 69.723000
- symbol: Ga # 54
  coordinates: [  0.7108736400000000,  0.6095686800000000,  0.8821105100000000 ]
  mass: 69.723000
- symbol: Ga # 55
  coordinates: [  0.7108736400000000,  0.8904313200000000,  0.3821105100000000 ]
  mass: 69.723000
- symbol: Ga # 56
  coordinates: [  0.2891263600000000,  0.3904313200000000,  0.1178894900000000 ]
  mass: 69.723000
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