Materials id 6372 / K2Be3Zn2F12 / P2_13 (198)

Phonon band structure

../../_images/mp-6372-band.png

Phonon DOS

../../_images/mp-6372-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6372-tprops.png

POSCAR.yaml

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

lattice:
- [     9.9771145499999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.9771145499999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.9771145499999996 ] # c
points:
- symbol: Be # 1
  coordinates: [  0.6270785500000000,  0.4620177600000000,  0.2716276300000000 ]
  mass: 9.012182
- symbol: Be # 2
  coordinates: [  0.8729214500000000,  0.5379822399999999,  0.7716276300000000 ]
  mass: 9.012182
- symbol: Be # 3
  coordinates: [  0.3729214500000000,  0.9620177600000001,  0.2283723700000000 ]
  mass: 9.012182
- symbol: Be # 4
  coordinates: [  0.1270785500000000,  0.0379822400000000,  0.7283723700000000 ]
  mass: 9.012182
- symbol: Be # 5
  coordinates: [  0.9620177600000001,  0.2283723700000000,  0.3729214500000000 ]
  mass: 9.012182
- symbol: Be # 6
  coordinates: [  0.7283723700000000,  0.1270785500000000,  0.0379822400000000 ]
  mass: 9.012182
- symbol: Be # 7
  coordinates: [  0.2283723700000000,  0.3729214500000000,  0.9620177600000001 ]
  mass: 9.012182
- symbol: Be # 8
  coordinates: [  0.5379822399999999,  0.7716276300000000,  0.8729214500000000 ]
  mass: 9.012182
- symbol: Be # 9
  coordinates: [  0.7716276300000000,  0.8729214500000000,  0.5379822399999999 ]
  mass: 9.012182
- symbol: Be # 10
  coordinates: [  0.0379822400000000,  0.7283723700000000,  0.1270785500000000 ]
  mass: 9.012182
- symbol: Be # 11
  coordinates: [  0.4620177600000000,  0.2716276300000000,  0.6270785500000000 ]
  mass: 9.012182
- symbol: Be # 12
  coordinates: [  0.2716276300000000,  0.6270785500000000,  0.4620177600000000 ]
  mass: 9.012182
- symbol: F  # 13
  coordinates: [  0.4191014600000000,  0.6566616900000000,  0.4959536200000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.4252993100000000,  0.8158669600000000,  0.2414594900000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.0747006900000000,  0.1841330400000000,  0.7414594900000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.8158669600000000,  0.2414594900000000,  0.4252993100000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.9761668500000000,  0.4423080300000000,  0.7030652200000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.5238331500000000,  0.5576919700000000,  0.2030652200000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.2030652200000000,  0.5238331500000000,  0.5576919700000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.5576919700000000,  0.2030652200000000,  0.5238331500000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.9423080300000000,  0.7969347800000000,  0.0238331500000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.7030652200000000,  0.9761668500000000,  0.4423080300000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.4423080300000000,  0.7030652200000000,  0.9761668500000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.2969347800000000,  0.4761668500000000,  0.0576919700000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.7969347800000000,  0.0238331500000000,  0.9423080300000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.0576919700000000,  0.2969347800000000,  0.4761668500000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.0238331500000000,  0.9423080300000000,  0.7969347800000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.4761668500000000,  0.0576919700000000,  0.2969347800000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.6566616900000000,  0.4959536200000000,  0.4191014600000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.9252993100000000,  0.6841330400000000,  0.7585405100000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.4959536200000000,  0.4191014600000000,  0.6566616900000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.0040463800000000,  0.5808985400000000,  0.1566616900000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.9191014600000000,  0.8433383100000000,  0.5040463800000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.5040463800000000,  0.9191014600000000,  0.8433383100000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.0808985400000000,  0.3433383100000000,  0.9959536200000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.5808985400000000,  0.1566616900000000,  0.0040463800000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.9959536200000000,  0.0808985400000000,  0.3433383100000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.1566616900000000,  0.0040463800000000,  0.5808985400000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.3433383100000000,  0.9959536200000000,  0.0808985400000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.8433383100000000,  0.5040463800000000,  0.9191014600000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.7589204300000000,  0.4864306300000000,  0.1923863400000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.1923863400000000,  0.7589204300000000,  0.4864306300000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.4864306300000000,  0.1923863400000000,  0.7589204300000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.0135693700000000,  0.8076136600000000,  0.2589204300000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.6923863400000000,  0.7410795700000000,  0.5135693700000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.5135693700000000,  0.6923863400000000,  0.7410795700000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.3076136600000000,  0.2410795700000000,  0.9864306300000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.8076136600000000,  0.2589204300000000,  0.0135693700000000 ]
  mass: 18.998403
- symbol: F  # 49
  coordinates: [  0.9864306300000000,  0.3076136600000000,  0.2410795700000000 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.2589204300000000,  0.0135693700000000,  0.8076136600000000 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.2410795700000000,  0.9864306300000000,  0.3076136600000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.7410795700000000,  0.5135693700000000,  0.6923863400000000 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.5747006900000000,  0.3158669600000000,  0.2585405100000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.2585405100000000,  0.5747006900000000,  0.3158669600000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.3158669600000000,  0.2585405100000000,  0.5747006900000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.1841330400000000,  0.7414594900000000,  0.0747006900000000 ]
  mass: 18.998403
- symbol: F  # 57
  coordinates: [  0.7585405100000000,  0.9252993100000000,  0.6841330400000000 ]
  mass: 18.998403
- symbol: F  # 58
  coordinates: [  0.7414594900000000,  0.0747006900000000,  0.1841330400000000 ]
  mass: 18.998403
- symbol: F  # 59
  coordinates: [  0.2414594900000000,  0.4252993100000000,  0.8158669600000000 ]
  mass: 18.998403
- symbol: F  # 60
  coordinates: [  0.6841330400000000,  0.7585405100000000,  0.9252993100000000 ]
  mass: 18.998403
- symbol: K  # 61
  coordinates: [  0.0626274900000000,  0.0626274900000000,  0.0626274900000000 ]
  mass: 39.098300
- symbol: K  # 62
  coordinates: [  0.4373725100000000,  0.9373725100000000,  0.5626274900000000 ]
  mass: 39.098300
- symbol: K  # 63
  coordinates: [  0.5626274900000000,  0.4373725100000000,  0.9373725100000000 ]
  mass: 39.098300
- symbol: K  # 64
  coordinates: [  0.9373725100000000,  0.5626274900000000,  0.4373725100000000 ]
  mass: 39.098300
- symbol: K  # 65
  coordinates: [  0.2969165800000000,  0.2969165800000000,  0.2969165800000000 ]
  mass: 39.098300
- symbol: K  # 66
  coordinates: [  0.2030834200000000,  0.7030834200000000,  0.7969165800000000 ]
  mass: 39.098300
- symbol: K  # 67
  coordinates: [  0.7969165800000000,  0.2030834200000000,  0.7030834200000000 ]
  mass: 39.098300
- symbol: K  # 68
  coordinates: [  0.7030834200000000,  0.7969165800000000,  0.2030834200000000 ]
  mass: 39.098300
- symbol: Zn # 69
  coordinates: [  0.5842940100000000,  0.5842940100000000,  0.5842940100000000 ]
  mass: 65.409000
- symbol: Zn # 70
  coordinates: [  0.9157059900000000,  0.4157059900000000,  0.0842940100000000 ]
  mass: 65.409000
- symbol: Zn # 71
  coordinates: [  0.0842940100000000,  0.9157059900000000,  0.4157059900000000 ]
  mass: 65.409000
- symbol: Zn # 72
  coordinates: [  0.4157059900000000,  0.0842940100000000,  0.9157059900000000 ]
  mass: 65.409000
- symbol: Zn # 73
  coordinates: [  0.8489327200000000,  0.8489327200000000,  0.8489327200000000 ]
  mass: 65.409000
- symbol: Zn # 74
  coordinates: [  0.6510672800000000,  0.1510672800000000,  0.3489327200000000 ]
  mass: 65.409000
- symbol: Zn # 75
  coordinates: [  0.3489327200000000,  0.6510672800000000,  0.1510672800000000 ]
  mass: 65.409000
- symbol: Zn # 76
  coordinates: [  0.1510672800000000,  0.3489327200000000,  0.6510672800000000 ]
  mass: 65.409000
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
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76

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