Materials id 556330 / Cs2Ga2B2O7 / P2_1/c (14)

Phonon band structure

../../_images/mp-556330-band.png

Phonon DOS

../../_images/mp-556330-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-556330-tprops.png

POSCAR.yaml

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

lattice:
- [     8.8503769800000001,     0.0000000000000000,     0.0155514000000000 ] # a
- [     0.0000000000000000,     8.0364013300000003,     0.0000000000000000 ] # b
- [    -2.9068252399999999,     0.0000000000000000,    11.8225240700000001 ] # c
points:
- symbol: Cs # 1
  coordinates: [  0.9670298400000000,  0.3772093000000000,  0.3703535100000000 ]
  mass: 132.905452
- symbol: Cs # 2
  coordinates: [  0.5686830600000000,  0.6187461900000000,  0.1538487400000000 ]
  mass: 132.905452
- symbol: Cs # 3
  coordinates: [  0.5686830600000000,  0.8812538100000000,  0.6538487400000000 ]
  mass: 132.905452
- symbol: Cs # 4
  coordinates: [  0.9670298400000000,  0.1227907000000000,  0.8703535100000001 ]
  mass: 132.905452
- symbol: Cs # 5
  coordinates: [  0.4313169400000000,  0.3812538100000000,  0.8461512600000000 ]
  mass: 132.905452
- symbol: Cs # 6
  coordinates: [  0.0329701600000000,  0.6227907000000000,  0.6296464899999999 ]
  mass: 132.905452
- symbol: Cs # 7
  coordinates: [  0.4313169400000000,  0.1187461900000000,  0.3461512600000000 ]
  mass: 132.905452
- symbol: Cs # 8
  coordinates: [  0.0329701600000000,  0.8772093000000000,  0.1296464900000000 ]
  mass: 132.905452
- symbol: Ga # 9
  coordinates: [  0.3407317200000000,  0.8878122000000001,  0.8883894900000000 ]
  mass: 69.723000
- symbol: Ga # 10
  coordinates: [  0.6592682800000000,  0.3878122000000000,  0.6116105100000000 ]
  mass: 69.723000
- symbol: Ga # 11
  coordinates: [  0.8136320700000000,  0.5619680700000000,  0.8678196500000001 ]
  mass: 69.723000
- symbol: Ga # 12
  coordinates: [  0.1863679300000000,  0.4380319300000000,  0.1321803500000000 ]
  mass: 69.723000
- symbol: Ga # 13
  coordinates: [  0.3407317200000000,  0.6121877999999999,  0.3883894900000000 ]
  mass: 69.723000
- symbol: Ga # 14
  coordinates: [  0.8136320700000000,  0.9380319300000000,  0.3678196500000000 ]
  mass: 69.723000
- symbol: Ga # 15
  coordinates: [  0.6592682800000000,  0.1121878000000000,  0.1116105100000000 ]
  mass: 69.723000
- symbol: Ga # 16
  coordinates: [  0.1863679300000000,  0.0619680700000000,  0.6321803499999999 ]
  mass: 69.723000
- symbol: B  # 17
  coordinates: [  0.3276316700000000,  0.3563842200000000,  0.5638371900000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.3276316700000000,  0.1436157800000000,  0.0638371900000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.8515416099999999,  0.3922915800000000,  0.0788311000000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.6723683300000000,  0.6436157800000000,  0.4361628100000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.6723683300000000,  0.8563842200000000,  0.9361628100000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.1484583900000000,  0.6077084200000000,  0.9211689000000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.1484583900000000,  0.8922915800000000,  0.4211689000000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.8515416099999999,  0.1077084200000000,  0.5788311000000000 ]
  mass: 10.811000
- symbol: O  # 25
  coordinates: [  0.0193572200000000,  0.5108135000000000,  0.8758285099999999 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5297275200000000,  0.7773051800000000,  0.9101301600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8006613000000000,  0.7820367700000000,  0.9101242100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6955205600000000,  0.0121633500000000,  0.9841089600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1904156800000000,  0.7262594400000000,  0.8523625900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3044794400000000,  0.5121633500000000,  0.5158910400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2418244800000000,  0.5801929600000000,  0.0278093600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5297275200000000,  0.7226948200000000,  0.4101301600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6845182500000000,  0.5343281100000000,  0.7285475000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9806427800000000,  0.4891865000000000,  0.1241714900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0193572200000000,  0.9891865000000000,  0.3758285100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3044794400000000,  0.9878366500000000,  0.0158910400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2418244800000000,  0.9198070400000000,  0.5278093600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7581755200000000,  0.4198070400000000,  0.9721906400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6955205600000000,  0.4878366500000000,  0.4841089600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4702724800000000,  0.2226948200000000,  0.0898698400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1904156800000000,  0.7737405600000000,  0.3523625900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3154817500000000,  0.4656718900000000,  0.2714525000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9806427800000000,  0.0108135000000000,  0.6241714900000001 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7581755200000000,  0.0801929600000000,  0.4721906400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4702724800000000,  0.2773051800000000,  0.5898698400000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3154817500000000,  0.0343281100000000,  0.7714525000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1993387000000000,  0.2179632300000000,  0.0898757900000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6845182500000000,  0.9656718900000000,  0.2285475000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8006613000000000,  0.7179632300000000,  0.4101242100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1993387000000000,  0.2820367700000000,  0.5898757900000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8095843200000000,  0.2262594400000000,  0.6476374100000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8095843200000000,  0.2737405600000000,  0.1476374100000000 ]
  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

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