Materials id 6163 / Cs2NaGaF6 / bdt

Phonon band structure

../../_images/mp-6163-band.png

Phonon DOS

../../_images/mp-6163-dos.png

Thermal properties at constant volume

../../_images/mp-6163-tprops.png

POSCAR.yaml

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

lattice:
- [     6.2025981699999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -3.1012990800000000,     5.3716075800000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    30.2496979900000014 ] # c
points:
- symbol: F  # 1
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  mass: 18.998403
- symbol: F  # 2
  coordinates: [  0.1467274600000000,  0.8532725400000000,  0.0361892900000000 ]
  mass: 18.998403
- symbol: F  # 3
  coordinates: [  0.7065450800000000,  0.8532725400000000,  0.0361892900000000 ]
  mass: 18.998403
- symbol: F  # 4
  coordinates: [  0.9601215900000000,  0.4800608000000000,  0.2971440400000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.5199392000000000,  0.0398784100000000,  0.2971440400000000 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.5199392000000000,  0.4800608000000000,  0.2971440400000000 ]
  mass: 18.998403
- symbol: F  # 7
  coordinates: [  0.1903246800000000,  0.3806493400000000,  0.2045592200000000 ]
  mass: 18.998403
- symbol: F  # 8
  coordinates: [  0.1903246800000000,  0.8096753200000000,  0.2045592200000000 ]
  mass: 18.998403
- symbol: F  # 9
  coordinates: [  0.4763419900000000,  0.5236580100000000,  0.1287741100000000 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.4763419900000000,  0.9526839900000000,  0.1287741100000000 ]
  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.0473160100000000,  0.5236580100000000,  0.1287741100000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.6193506600000001,  0.8096753200000000,  0.2045592200000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.8133941300000000,  0.6267882500000000,  0.3695226300000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.8133941300000000,  0.1866058700000000,  0.3695226300000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.3732117500000000,  0.1866058700000000,  0.3695226300000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.6267882500000000,  0.8133941300000000,  0.6304773700000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.1866058700000000,  0.3732117500000000,  0.6304773700000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.1866058700000000,  0.8133941300000000,  0.6304773700000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.8569913400000000,  0.7139826800000000,  0.5378925600000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.8569913400000000,  0.1430086600000000,  0.5378925600000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.1430086600000000,  0.8569913400000000,  0.4621074400000000 ]
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- symbol: F  # 22
  coordinates: [  0.1430086600000000,  0.2860173200000000,  0.4621074400000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.7139826800000000,  0.8569913400000000,  0.4621074400000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.2860173200000000,  0.1430086600000000,  0.5378925600000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.4800608000000000,  0.9601215900000000,  0.7028559599999999 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.4800608000000000,  0.5199392000000000,  0.7028559599999999 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.0398784100000000,  0.5199392000000000,  0.7028559599999999 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.2934549200000000,  0.1467274600000000,  0.9638107100000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.8532725400000000,  0.7065450800000000,  0.9638107100000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.8532725400000000,  0.1467274600000000,  0.9638107100000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.5236580100000000,  0.0473160100000000,  0.8712258899999999 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.5236580100000000,  0.4763419900000000,  0.8712258899999999 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.8096753200000000,  0.1903246800000000,  0.7954407800000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.8096753200000000,  0.6193506600000001,  0.7954407800000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.3806493400000000,  0.1903246800000000,  0.7954407800000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.9526839900000000,  0.4763419900000000,  0.8712258899999999 ]
  mass: 18.998403
- symbol: Na # 37
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0699123700000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2634209600000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4032457100000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5967542900000000 ]
  mass: 22.989769
- symbol: Na # 41
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7365790400000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9300876300000001 ]
  mass: 22.989769
- symbol: Ga # 43
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 69.723000
- symbol: Ga # 44
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 69.723000
- symbol: Ga # 45
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 69.723000
- symbol: Ga # 46
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 69.723000
- symbol: Ga # 47
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 69.723000
- symbol: Ga # 48
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 69.723000
- symbol: Cs # 49
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0513822500000000 ]
  mass: 132.905452
- symbol: Cs # 50
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2819510800000000 ]
  mass: 132.905452
- symbol: Cs # 51
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2054632900000000 ]
  mass: 132.905452
- symbol: Cs # 52
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1278700400000000 ]
  mass: 132.905452
- symbol: Cs # 53
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3847155900000000 ]
  mass: 132.905452
- symbol: Cs # 54
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6152844100000000 ]
  mass: 132.905452
- symbol: Cs # 55
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5387966199999999 ]
  mass: 132.905452
- symbol: Cs # 56
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4612033800000000 ]
  mass: 132.905452
- symbol: Cs # 57
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7180489200000000 ]
  mass: 132.905452
- symbol: Cs # 58
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9486177500000000 ]
  mass: 132.905452
- symbol: Cs # 59
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8721299600000000 ]
  mass: 132.905452
- symbol: Cs # 60
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7945367100000000 ]
  mass: 132.905452
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

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