Materials id 558169 / NaCaAlF6 / P2_1/c (14)

Phonon band structure

../../_images/mp-558169-band.png

Phonon DOS

../../_images/mp-558169-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558169-tprops.png

POSCAR.yaml

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

lattice:
- [     8.7318702500000001,     0.0000000000000000,    -0.0169044400000000 ] # a
- [     0.0000000000000000,     5.1863116199999997,     0.0000000000000000 ] # b
- [    -0.6383805299999999,     0.0000000000000000,    20.2296471900000014 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.0264438300000000,  0.2382921800000000,  0.3183587100000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.9735561700000001,  0.7382921800000000,  0.1816412900000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.9735561700000001,  0.7617078200000000,  0.6816412900000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.9567347800000000,  0.7934384500000000,  0.9369987000000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.9567347800000000,  0.7065615500000000,  0.4369987000000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.0264438300000000,  0.2617078200000000,  0.8183587100000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.0432652200000000,  0.2934384500000000,  0.5630013000000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.0432652200000000,  0.2065615500000000,  0.0630013000000000 ]
  mass: 22.989769
- symbol: Ca # 9
  coordinates: [  0.3630474700000000,  0.2404204400000000,  0.6889215700000000 ]
  mass: 40.078000
- symbol: Ca # 10
  coordinates: [  0.3668391900000000,  0.1879009500000000,  0.9361802100000000 ]
  mass: 40.078000
- symbol: Ca # 11
  coordinates: [  0.6331608100000000,  0.8120990500000000,  0.0638197900000000 ]
  mass: 40.078000
- symbol: Ca # 12
  coordinates: [  0.6369525300000000,  0.7595795600000000,  0.3110784300000000 ]
  mass: 40.078000
- symbol: Ca # 13
  coordinates: [  0.3630474700000000,  0.2595795600000000,  0.1889215700000000 ]
  mass: 40.078000
- symbol: Ca # 14
  coordinates: [  0.6331608100000000,  0.6879009500000000,  0.5638197900000000 ]
  mass: 40.078000
- symbol: Ca # 15
  coordinates: [  0.6369525300000000,  0.7404204400000000,  0.8110784300000000 ]
  mass: 40.078000
- symbol: Ca # 16
  coordinates: [  0.3668391900000000,  0.3120990500000000,  0.4361802100000000 ]
  mass: 40.078000
- symbol: Al # 17
  coordinates: [  0.7427386200000000,  0.2449373200000000,  0.1797000700000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.2572613800000000,  0.7449373200000000,  0.3202999300000000 ]
  mass: 26.981539
- symbol: Al # 19
  coordinates: [  0.2569762200000000,  0.8111958500000001,  0.5726328500000000 ]
  mass: 26.981539
- symbol: Al # 20
  coordinates: [  0.7430237800000000,  0.3111958500000000,  0.9273671500000000 ]
  mass: 26.981539
- symbol: Al # 21
  coordinates: [  0.7430237800000000,  0.1888041500000000,  0.4273671500000000 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.7427386200000000,  0.2550626800000000,  0.6797000700000000 ]
  mass: 26.981539
- symbol: Al # 23
  coordinates: [  0.2569762200000000,  0.6888041499999999,  0.0726328500000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.2572613800000000,  0.7550626800000000,  0.8202999300000000 ]
  mass: 26.981539
- symbol: F  # 25
  coordinates: [  0.2424299900000000,  0.4796838200000000,  0.8739238700000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.7432964000000000,  0.5461974600000000,  0.7289658700000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.6067276100000000,  0.0925690900000000,  0.7342478500000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.2677685600000000,  0.4023454600000000,  0.0205136000000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.9194421400000000,  0.2788925900000000,  0.4670777500000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.9062042100000000,  0.1429622000000000,  0.7251398100000001 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.3769767000000000,  0.8673825700000000,  0.0166209700000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.0937957900000000,  0.8570378000000000,  0.2748601900000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.1610949200000000,  0.4901731500000000,  0.1332951400000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.1553390400000000,  0.9486990300000000,  0.8819262100000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.7322314400000000,  0.9023454600000000,  0.4794864000000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.2424299900000000,  0.0203161800000000,  0.3739238700000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.2677685600000000,  0.0976545400000000,  0.5205136000000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.7432964000000000,  0.9538025400000000,  0.2289658700000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.9062042100000000,  0.3570378000000000,  0.2251398100000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.4354660000000000,  0.9005876900000001,  0.6159148100000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.7651210500000000,  0.4671280900000000,  0.3732095800000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.2348789500000000,  0.5328719100000000,  0.6267904200000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.7575700100000000,  0.9796838200000000,  0.6260761300000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.6230232999999999,  0.3673825700000000,  0.4833790300000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.1610949200000000,  0.0098268500000000,  0.6332951400000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.7322314400000000,  0.5976545400000000,  0.9794864000000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.5688443000000000,  0.1234648000000000,  0.1353451000000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.3769767000000000,  0.6326174300000000,  0.5166209700000000 ]
  mass: 18.998403
- symbol: F  # 49
  coordinates: [  0.6230232999999999,  0.1326174300000000,  0.9833790300000000 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.8446609600000000,  0.4486990300000000,  0.6180737900000000 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.7575700100000000,  0.5203161800000000,  0.1260761300000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.2348789500000000,  0.9671280900000000,  0.1267904200000000 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.5688443000000000,  0.3765352000000000,  0.6353451000000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.5645340000000000,  0.0994123100000000,  0.3840851900000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.4311557000000000,  0.8765352000000000,  0.8646549000000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.5645340000000000,  0.4005876900000000,  0.8840851900000000 ]
  mass: 18.998403
- symbol: F  # 57
  coordinates: [  0.3932723900000000,  0.5925690900000000,  0.7657521500000000 ]
  mass: 18.998403
- symbol: F  # 58
  coordinates: [  0.0805578600000000,  0.7788925900000000,  0.0329222500000000 ]
  mass: 18.998403
- symbol: F  # 59
  coordinates: [  0.2567036000000000,  0.0461974600000000,  0.7710341300000000 ]
  mass: 18.998403
- symbol: F  # 60
  coordinates: [  0.2567036000000000,  0.4538025400000000,  0.2710341300000000 ]
  mass: 18.998403
- symbol: F  # 61
  coordinates: [  0.4311557000000000,  0.6234648000000000,  0.3646549000000000 ]
  mass: 18.998403
- symbol: F  # 62
  coordinates: [  0.8446609600000000,  0.0513009700000000,  0.1180737900000000 ]
  mass: 18.998403
- symbol: F  # 63
  coordinates: [  0.0937957900000000,  0.6429622000000000,  0.7748601899999999 ]
  mass: 18.998403
- symbol: F  # 64
  coordinates: [  0.0805578600000000,  0.7211074100000000,  0.5329222500000000 ]
  mass: 18.998403
- symbol: F  # 65
  coordinates: [  0.4354660000000000,  0.5994123099999999,  0.1159148100000000 ]
  mass: 18.998403
- symbol: F  # 66
  coordinates: [  0.6067276100000000,  0.4074309100000000,  0.2342478500000000 ]
  mass: 18.998403
- symbol: F  # 67
  coordinates: [  0.7651210500000000,  0.0328719100000000,  0.8732095800000000 ]
  mass: 18.998403
- symbol: F  # 68
  coordinates: [  0.9194421400000000,  0.2211074100000000,  0.9670777500000000 ]
  mass: 18.998403
- symbol: F  # 69
  coordinates: [  0.8389050800000000,  0.5098268500000001,  0.8667048600000000 ]
  mass: 18.998403
- symbol: F  # 70
  coordinates: [  0.3932723900000000,  0.9074309100000000,  0.2657521500000000 ]
  mass: 18.998403
- symbol: F  # 71
  coordinates: [  0.1553390400000000,  0.5513009700000000,  0.3819262100000000 ]
  mass: 18.998403
- symbol: F  # 72
  coordinates: [  0.8389050800000000,  0.9901731499999999,  0.3667048600000000 ]
  mass: 18.998403
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

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