Materials id 13613 / K2Mg2Be3F12 / P2_13 (198)

Phonon band structure

../../_images/mp-13613-band.png

Phonon DOS

../../_images/mp-13613-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-13613-tprops.png

POSCAR.yaml

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

lattice:
- [     9.9190067400000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.9190067400000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.9190067400000004 ] # c
points:
- symbol: Be # 1
  coordinates: [  0.6264875600000001,  0.4596359700000000,  0.2714496100000000 ]
  mass: 9.012182
- symbol: Be # 2
  coordinates: [  0.8735124399999999,  0.5403640300000000,  0.7714496100000000 ]
  mass: 9.012182
- symbol: Be # 3
  coordinates: [  0.3735124400000000,  0.9596359700000000,  0.2285503900000000 ]
  mass: 9.012182
- symbol: Be # 4
  coordinates: [  0.1264875600000000,  0.0403640300000000,  0.7285503900000000 ]
  mass: 9.012182
- symbol: Be # 5
  coordinates: [  0.9596359700000000,  0.2285503900000000,  0.3735124400000000 ]
  mass: 9.012182
- symbol: Be # 6
  coordinates: [  0.7285503900000000,  0.1264875600000000,  0.0403640300000000 ]
  mass: 9.012182
- symbol: Be # 7
  coordinates: [  0.2285503900000000,  0.3735124400000000,  0.9596359700000000 ]
  mass: 9.012182
- symbol: Be # 8
  coordinates: [  0.5403640300000000,  0.7714496100000000,  0.8735124399999999 ]
  mass: 9.012182
- symbol: Be # 9
  coordinates: [  0.7714496100000000,  0.8735124399999999,  0.5403640300000000 ]
  mass: 9.012182
- symbol: Be # 10
  coordinates: [  0.0403640300000000,  0.7285503900000000,  0.1264875600000000 ]
  mass: 9.012182
- symbol: Be # 11
  coordinates: [  0.4596359700000000,  0.2714496100000000,  0.6264875600000001 ]
  mass: 9.012182
- symbol: Be # 12
  coordinates: [  0.2714496100000000,  0.6264875600000001,  0.4596359700000000 ]
  mass: 9.012182
- symbol: F  # 13
  coordinates: [  0.4187130100000000,  0.6530313100000000,  0.5005894700000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.4241090600000000,  0.8117822800000000,  0.2366635200000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.0758909400000000,  0.1882177200000000,  0.7366635200000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.8117822800000000,  0.2366635200000000,  0.4241090600000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.9784248500000000,  0.4469908000000000,  0.7005895500000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.5215751500000000,  0.5530092000000000,  0.2005895500000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.2005895500000000,  0.5215751500000000,  0.5530092000000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.5530092000000000,  0.2005895500000000,  0.5215751500000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.9469908000000000,  0.7994104500000000,  0.0215751500000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.7005895500000000,  0.9784248500000000,  0.4469908000000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.4469908000000000,  0.7005895500000000,  0.9784248500000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.2994104500000000,  0.4784248500000000,  0.0530092000000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.7994104500000000,  0.0215751500000000,  0.9469908000000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.0530092000000000,  0.2994104500000000,  0.4784248500000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.0215751500000000,  0.9469908000000000,  0.7994104500000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.4784248500000000,  0.0530092000000000,  0.2994104500000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.6530313100000000,  0.5005894700000000,  0.4187130100000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.9241090600000000,  0.6882177200000000,  0.7633364800000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.5005894700000000,  0.4187130100000000,  0.6530313100000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.9994105300000000,  0.5812869899999999,  0.1530313100000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.9187130100000001,  0.8469686900000000,  0.4994105300000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.4994105300000000,  0.9187130100000001,  0.8469686900000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.0812869900000000,  0.3469686900000000,  0.0005894700000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.5812869899999999,  0.1530313100000000,  0.9994105300000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.0005894700000000,  0.0812869900000000,  0.3469686900000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.1530313100000000,  0.9994105300000000,  0.5812869899999999 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.3469686900000000,  0.0005894700000000,  0.0812869900000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.8469686900000000,  0.4994105300000000,  0.9187130100000001 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.7585474600000000,  0.4809826700000000,  0.1903491000000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.1903491000000000,  0.7585474600000000,  0.4809826700000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.4809826700000000,  0.1903491000000000,  0.7585474600000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.0190173300000000,  0.8096509000000000,  0.2585474600000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.6903491000000000,  0.7414525400000000,  0.5190173300000001 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.5190173300000001,  0.6903491000000000,  0.7414525400000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.3096509000000000,  0.2414525400000000,  0.9809826699999999 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.8096509000000000,  0.2585474600000000,  0.0190173300000000 ]
  mass: 18.998403
- symbol: F  # 49
  coordinates: [  0.9809826699999999,  0.3096509000000000,  0.2414525400000000 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.2585474600000000,  0.0190173300000000,  0.8096509000000000 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.2414525400000000,  0.9809826699999999,  0.3096509000000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.7414525400000000,  0.5190173300000001,  0.6903491000000000 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.5758909400000000,  0.3117822800000000,  0.2633364800000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.2633364800000000,  0.5758909400000000,  0.3117822800000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.3117822800000000,  0.2633364800000000,  0.5758909400000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.1882177200000000,  0.7366635200000000,  0.0758909400000000 ]
  mass: 18.998403
- symbol: F  # 57
  coordinates: [  0.7633364800000000,  0.9241090600000000,  0.6882177200000000 ]
  mass: 18.998403
- symbol: F  # 58
  coordinates: [  0.7366635200000000,  0.0758909400000000,  0.1882177200000000 ]
  mass: 18.998403
- symbol: F  # 59
  coordinates: [  0.2366635200000000,  0.4241090600000000,  0.8117822800000000 ]
  mass: 18.998403
- symbol: F  # 60
  coordinates: [  0.6882177200000000,  0.7633364800000000,  0.9241090600000000 ]
  mass: 18.998403
- symbol: Mg # 61
  coordinates: [  0.1472041000000000,  0.3527959000000000,  0.6472040999999999 ]
  mass: 24.305000
- symbol: Mg # 62
  coordinates: [  0.3527959000000000,  0.6472040999999999,  0.1472041000000000 ]
  mass: 24.305000
- symbol: Mg # 63
  coordinates: [  0.6472040999999999,  0.1472041000000000,  0.3527959000000000 ]
  mass: 24.305000
- symbol: Mg # 64
  coordinates: [  0.8527959000000001,  0.8527959000000001,  0.8527959000000001 ]
  mass: 24.305000
- symbol: Mg # 65
  coordinates: [  0.4150524700000000,  0.0849475300000000,  0.9150524700000000 ]
  mass: 24.305000
- symbol: Mg # 66
  coordinates: [  0.0849475300000000,  0.9150524700000000,  0.4150524700000000 ]
  mass: 24.305000
- symbol: Mg # 67
  coordinates: [  0.9150524700000000,  0.4150524700000000,  0.0849475300000000 ]
  mass: 24.305000
- symbol: Mg # 68
  coordinates: [  0.5849475300000000,  0.5849475300000000,  0.5849475300000000 ]
  mass: 24.305000
- symbol: K  # 69
  coordinates: [  0.7027442500000000,  0.7972557500000000,  0.2027442500000000 ]
  mass: 39.098300
- symbol: K  # 70
  coordinates: [  0.7972557500000000,  0.2027442500000000,  0.7027442500000000 ]
  mass: 39.098300
- symbol: K  # 71
  coordinates: [  0.2027442500000000,  0.7027442500000000,  0.7972557500000000 ]
  mass: 39.098300
- symbol: K  # 72
  coordinates: [  0.2972557500000000,  0.2972557500000000,  0.2972557500000000 ]
  mass: 39.098300
- symbol: K  # 73
  coordinates: [  0.9355632600000000,  0.5644367400000000,  0.4355632600000000 ]
  mass: 39.098300
- symbol: K  # 74
  coordinates: [  0.5644367400000000,  0.4355632600000000,  0.9355632600000000 ]
  mass: 39.098300
- symbol: K  # 75
  coordinates: [  0.4355632600000000,  0.9355632600000000,  0.5644367400000000 ]
  mass: 39.098300
- symbol: K  # 76
  coordinates: [  0.0644367400000000,  0.0644367400000000,  0.0644367400000000 ]
  mass: 39.098300
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