Materials id 557798 / K5Li2NdF10 / Pnma (62)

Phonon band structure

../../_images/mp-557798-band.png

Phonon DOS

../../_images/mp-557798-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-557798-tprops.png

POSCAR.yaml

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

lattice:
- [    20.5949656999999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.7779708200000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     6.8944227400000004 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.0429318600000000,  0.5214476800000000,  0.2513302700000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.2828159000000000,  0.5260426200000000,  0.9280201000000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.6391614100000000,  0.2500000000000000,  0.5636105700000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.3608385900000000,  0.7500000000000000,  0.4363894300000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.7171841000000000,  0.4739573800000000,  0.0719799000000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.2171841000000000,  0.4739573800000000,  0.4280201000000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.1391614100000000,  0.2500000000000000,  0.9363894300000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.0429318600000000,  0.9785523200000000,  0.2513302700000000 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.7171841000000000,  0.0260426200000000,  0.0719799000000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.8608385900000000,  0.7500000000000000,  0.0636105700000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.4570681400000000,  0.4785523200000000,  0.7513302700000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.7828159000000000,  0.5260426200000000,  0.5719799000000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.9570681400000000,  0.0214476800000000,  0.7486697300000000 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.2828159000000000,  0.9739573800000000,  0.9280201000000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.9570681400000000,  0.4785523200000000,  0.7486697300000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.4570681400000000,  0.0214476800000000,  0.7513302700000000 ]
  mass: 39.098300
- symbol: K  # 17
  coordinates: [  0.5429318600000000,  0.5214476800000000,  0.2486697300000000 ]
  mass: 39.098300
- symbol: K  # 18
  coordinates: [  0.7828159000000000,  0.9739573800000000,  0.5719799000000000 ]
  mass: 39.098300
- symbol: K  # 19
  coordinates: [  0.5429318600000000,  0.9785523200000000,  0.2486697300000000 ]
  mass: 39.098300
- symbol: K  # 20
  coordinates: [  0.2171841000000000,  0.0260426200000000,  0.4280201000000000 ]
  mass: 39.098300
- symbol: Li # 21
  coordinates: [  0.5773879700000000,  0.2500000000000000,  0.9704753200000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.6727565300000000,  0.7500000000000000,  0.3418177200000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.8272434700000000,  0.2500000000000000,  0.8418177200000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.3272434700000000,  0.2500000000000000,  0.6581822800000000 ]
  mass: 6.941000
- symbol: Li # 25
  coordinates: [  0.9226120300000000,  0.7500000000000000,  0.4704753200000000 ]
  mass: 6.941000
- symbol: Li # 26
  coordinates: [  0.1727565300000000,  0.7500000000000000,  0.1581822800000000 ]
  mass: 6.941000
- symbol: Li # 27
  coordinates: [  0.0773879700000000,  0.2500000000000000,  0.5295246800000000 ]
  mass: 6.941000
- symbol: Li # 28
  coordinates: [  0.4226120300000000,  0.7500000000000000,  0.0295246800000000 ]
  mass: 6.941000
- symbol: Nd # 29
  coordinates: [  0.1069501900000000,  0.7500000000000000,  0.7377301900000000 ]
  mass: 144.242000
- symbol: Nd # 30
  coordinates: [  0.6069501899999999,  0.7500000000000000,  0.7622698100000000 ]
  mass: 144.242000
- symbol: Nd # 31
  coordinates: [  0.8930498100000001,  0.2500000000000000,  0.2622698100000000 ]
  mass: 144.242000
- symbol: Nd # 32
  coordinates: [  0.3930498100000000,  0.2500000000000000,  0.2377301900000000 ]
  mass: 144.242000
- symbol: F  # 33
  coordinates: [  0.4910302100000000,  0.2500000000000000,  0.0465181200000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.2409584200000000,  0.2500000000000000,  0.7094899500000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.1468219700000000,  0.9242719200000000,  0.0009684100000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.1310714800000000,  0.7500000000000000,  0.3947492700000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.3531780300000000,  0.0757280800000000,  0.5009684100000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.8689285200000000,  0.2500000000000000,  0.6052507300000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.5089697900000000,  0.7500000000000000,  0.9534818800000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.8531780300000000,  0.0757280800000000,  0.9990315900000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.7590415800000000,  0.7500000000000000,  0.2905100500000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.7188769500000000,  0.7500000000000000,  0.8078022100000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.3531780300000000,  0.4242719200000000,  0.5009684100000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.3689285200000000,  0.2500000000000000,  0.8947492700000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.4100539000000000,  0.9598186900000000,  0.1550681500000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.6468219700000000,  0.5757280800000000,  0.4990315900000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.4100539000000000,  0.5401813100000000,  0.1550681500000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.6262849600000000,  0.2500000000000000,  0.1876190500000000 ]
  mass: 18.998403
- symbol: F  # 49
  coordinates: [  0.9910302100000000,  0.2500000000000000,  0.4534818800000000 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.2590415800000000,  0.7500000000000000,  0.2094899500000000 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.5189837400000000,  0.7500000000000000,  0.5441964900000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.1262849600000000,  0.2500000000000000,  0.3123809500000000 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.0899461000000000,  0.0401813100000000,  0.6550681500000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.9100539000000000,  0.5401813100000000,  0.3449318500000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.4810162600000000,  0.2500000000000000,  0.4558035100000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.5899461000000000,  0.4598186900000000,  0.8449318500000000 ]
  mass: 18.998403
- symbol: F  # 57
  coordinates: [  0.2811230500000000,  0.2500000000000000,  0.1921977900000000 ]
  mass: 18.998403
- symbol: F  # 58
  coordinates: [  0.0089697900000000,  0.7500000000000000,  0.5465181200000000 ]
  mass: 18.998403
- symbol: F  # 59
  coordinates: [  0.8531780300000000,  0.4242719200000000,  0.9990315900000000 ]
  mass: 18.998403
- symbol: F  # 60
  coordinates: [  0.9810162600000000,  0.2500000000000000,  0.0441964900000000 ]
  mass: 18.998403
- symbol: F  # 61
  coordinates: [  0.0189837400000000,  0.7500000000000000,  0.9558035100000000 ]
  mass: 18.998403
- symbol: F  # 62
  coordinates: [  0.1468219700000000,  0.5757280800000000,  0.0009684100000000 ]
  mass: 18.998403
- symbol: F  # 63
  coordinates: [  0.6310714800000000,  0.7500000000000000,  0.1052507300000000 ]
  mass: 18.998403
- symbol: F  # 64
  coordinates: [  0.2188769500000000,  0.7500000000000000,  0.6921977900000000 ]
  mass: 18.998403
- symbol: F  # 65
  coordinates: [  0.3737150400000000,  0.7500000000000000,  0.8123809500000000 ]
  mass: 18.998403
- symbol: F  # 66
  coordinates: [  0.7409584200000000,  0.2500000000000000,  0.7905100500000000 ]
  mass: 18.998403
- symbol: F  # 67
  coordinates: [  0.0899461000000000,  0.4598186900000000,  0.6550681500000000 ]
  mass: 18.998403
- symbol: F  # 68
  coordinates: [  0.8737150400000000,  0.7500000000000000,  0.6876190500000000 ]
  mass: 18.998403
- symbol: F  # 69
  coordinates: [  0.9100539000000000,  0.9598186900000000,  0.3449318500000000 ]
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- symbol: F  # 70
  coordinates: [  0.5899461000000000,  0.0401813100000000,  0.8449318500000000 ]
  mass: 18.998403
- symbol: F  # 71
  coordinates: [  0.6468219700000000,  0.9242719200000000,  0.4990315900000000 ]
  mass: 18.998403
- symbol: F  # 72
  coordinates: [  0.7811230500000000,  0.2500000000000000,  0.3078022100000000 ]
  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