Materials id 4066 / KGaO2 / bdt

Phonon band structure

../../_images/mp-4066-band.png

Phonon DOS

../../_images/mp-4066-dos.png

Thermal properties at constant volume

../../_images/mp-4066-tprops.png

POSCAR.yaml

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

lattice:
- [     5.5363924899999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.1042864500000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    15.8514306499999993 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.4434094000000000,  0.4793359200000000,  0.7857261900000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.9434094000000000,  0.0206640800000000,  0.2142738100000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.5565906000000000,  0.9793359200000000,  0.7142738100000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.0565906000000000,  0.5206640800000000,  0.2857261900000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5565906000000000,  0.5206640800000000,  0.2142738100000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.0565906000000000,  0.9793359200000000,  0.7857261900000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4434094000000000,  0.0206640800000000,  0.2857261900000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.9434094000000000,  0.4793359200000000,  0.7142738100000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8360555900000000,  0.6656707100000000,  0.8426949800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3360555900000000,  0.8343292900000000,  0.1573050200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1639444100000000,  0.1656707100000000,  0.6573050200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6639444100000000,  0.3343292900000000,  0.3426949800000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1639444100000000,  0.3343292900000000,  0.1573050200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6639444100000000,  0.1656707100000000,  0.8426949800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8360555900000000,  0.8343292900000000,  0.3426949800000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.5719492600000000,  0.8036149000000000,  0.5130020700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6495198400000000,  0.9067838600000000,  0.8985815100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1495198400000000,  0.5932161400000000,  0.1014184900000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.3504801600000000,  0.4067838600000000,  0.6014184900000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.8504801600000000,  0.0932161400000000,  0.3985815100000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3504801600000000,  0.0932161400000000,  0.1014184900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8504801600000000,  0.4067838600000000,  0.8985815100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6495198400000000,  0.5932161400000000,  0.3985815100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1495198400000000,  0.9067838600000000,  0.6014184900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0719492600000000,  0.8036149000000000,  0.9869979300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5719492600000000,  0.6963851000000000,  0.0130020700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9280507400000000,  0.3036149000000000,  0.5130020700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4280507400000000,  0.1963851000000000,  0.4869979300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9280507400000000,  0.1963851000000000,  0.0130020700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4280507400000000,  0.3036149000000000,  0.9869979300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0719492600000000,  0.6963851000000000,  0.4869979300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3360555900000000,  0.6656707100000000,  0.6573050200000000 ]
  mass: 15.999400
- symbol: K  # 33
  coordinates: [  0.2989597700000000,  0.7661834500000000,  0.8163757400000000 ]
  mass: 39.098300
- symbol: K  # 34
  coordinates: [  0.7989597700000000,  0.7338165500000000,  0.1836242600000000 ]
  mass: 39.098300
- symbol: K  # 35
  coordinates: [  0.7010402300000000,  0.2661834500000000,  0.6836242600000000 ]
  mass: 39.098300
- symbol: K  # 36
  coordinates: [  0.2010402300000000,  0.2338165500000000,  0.3163757400000000 ]
  mass: 39.098300
- symbol: K  # 37
  coordinates: [  0.7010402300000000,  0.2338165500000000,  0.1836242600000000 ]
  mass: 39.098300
- symbol: K  # 38
  coordinates: [  0.2010402300000000,  0.2661834500000000,  0.8163757400000000 ]
  mass: 39.098300
- symbol: K  # 39
  coordinates: [  0.2989597700000000,  0.7338165500000000,  0.3163757400000000 ]
  mass: 39.098300
- symbol: K  # 40
  coordinates: [  0.7989597700000000,  0.7661834500000000,  0.6836242600000000 ]
  mass: 39.098300
- symbol: K  # 41
  coordinates: [  0.2568003800000000,  0.5165785800000000,  0.9388966900000000 ]
  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.7568003800000001,  0.9834214200000000,  0.0611033100000000 ]
  mass: 39.098300
- symbol: K  # 43
  coordinates: [  0.7431996199999999,  0.0165785800000000,  0.5611033100000000 ]
  mass: 39.098300
- symbol: K  # 44
  coordinates: [  0.2431996200000000,  0.4834214200000000,  0.4388966900000000 ]
  mass: 39.098300
- symbol: K  # 45
  coordinates: [  0.7431996199999999,  0.4834214200000000,  0.0611033100000000 ]
  mass: 39.098300
- symbol: K  # 46
  coordinates: [  0.2431996200000000,  0.0165785800000000,  0.9388966900000000 ]
  mass: 39.098300
- symbol: K  # 47
  coordinates: [  0.2568003800000000,  0.9834214200000000,  0.4388966900000000 ]
  mass: 39.098300
- symbol: K  # 48
  coordinates: [  0.7568003800000001,  0.5165785800000000,  0.5611033100000000 ]
  mass: 39.098300
- symbol: Ga # 49
  coordinates: [  0.7828176300000000,  0.7625174200000000,  0.9354919000000000 ]
  mass: 69.723000
- symbol: Ga # 50
  coordinates: [  0.2828176300000000,  0.7374825800000000,  0.0645081000000000 ]
  mass: 69.723000
- symbol: Ga # 51
  coordinates: [  0.2171823700000000,  0.2625174200000000,  0.5645081000000000 ]
  mass: 69.723000
- symbol: Ga # 52
  coordinates: [  0.7171823700000000,  0.2374825800000000,  0.4354919000000000 ]
  mass: 69.723000
- symbol: Ga # 53
  coordinates: [  0.2171823700000000,  0.2374825800000000,  0.0645081000000000 ]
  mass: 69.723000
- symbol: Ga # 54
  coordinates: [  0.7171823700000000,  0.2625174200000000,  0.9354919000000000 ]
  mass: 69.723000
- symbol: Ga # 55
  coordinates: [  0.7828176300000000,  0.7374825800000000,  0.4354919000000000 ]
  mass: 69.723000
- symbol: Ga # 56
  coordinates: [  0.2828176300000000,  0.7625174200000000,  0.5645081000000000 ]
  mass: 69.723000
- symbol: Ga # 57
  coordinates: [  0.7645726700000000,  0.5088181400000000,  0.8110465700000000 ]
  mass: 69.723000
- symbol: Ga # 58
  coordinates: [  0.2645726700000000,  0.9911818600000000,  0.1889534300000000 ]
  mass: 69.723000
- symbol: Ga # 59
  coordinates: [  0.2354273300000000,  0.0088181400000000,  0.6889534300000000 ]
  mass: 69.723000
- symbol: Ga # 60
  coordinates: [  0.7354273300000000,  0.4911818600000000,  0.3110465700000000 ]
  mass: 69.723000
- symbol: Ga # 61
  coordinates: [  0.2354273300000000,  0.4911818600000000,  0.1889534300000000 ]
  mass: 69.723000
- symbol: Ga # 62
  coordinates: [  0.7354273300000000,  0.0088181400000000,  0.8110465700000000 ]
  mass: 69.723000
- symbol: Ga # 63
  coordinates: [  0.7645726700000000,  0.9911818600000000,  0.3110465700000000 ]
  mass: 69.723000
- symbol: Ga # 64
  coordinates: [  0.2645726700000000,  0.5088181400000000,  0.6889534300000000 ]
  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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64

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