Materials id 15148 / K4Nb2S11 / Pca2_1 (29)

Phonon band structure

../../_images/mp-15148-band.png

Phonon DOS

../../_images/mp-15148-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15148-tprops.png

POSCAR.yaml

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

lattice:
- [    13.1986299099999993,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.4557192700000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    17.8461374799999994 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.4161931900000000,  0.2532087000000000,  0.9600244700000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.5838068100000000,  0.7467913000000000,  0.4600244700000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.9161931900000000,  0.7467913000000000,  0.9600244700000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.0838068100000000,  0.2532087000000000,  0.4600244700000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.6828055100000000,  0.2505781500000000,  0.9171992100000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.3171944900000000,  0.7494218499999999,  0.4171992100000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.1828055100000000,  0.7494218499999999,  0.9171992100000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.8171944900000000,  0.2505781500000000,  0.4171992100000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.6617225200000000,  0.0112042200000000,  0.9734347000000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.3382774800000000,  0.9887957800000000,  0.4734347000000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.1617225200000000,  0.9887957800000000,  0.9734347000000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.8382774800000000,  0.0112042200000000,  0.4734347000000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.5211532900000000,  0.4653839200000000,  0.1291989700000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.4788467100000000,  0.5346160800000000,  0.6291989700000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.0211532900000000,  0.5346160800000000,  0.1291989700000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.9788467100000000,  0.4653839200000000,  0.6291989700000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.5661485200000000,  0.4026468900000000,  0.3170670900000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.6011547400000000,  0.5779744200000000,  0.0409616500000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.1011547400000000,  0.4220255800000000,  0.0409616500000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.8988452600000000,  0.5779744200000000,  0.5409616500000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.4557889100000000,  0.2472819000000000,  0.2652700500000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.5442110900000000,  0.7527180999999999,  0.7652700500000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.9557889100000000,  0.7527180999999999,  0.2652700500000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.0442110900000000,  0.2472819000000000,  0.7652700500000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.9799920400000000,  0.0233000000000000,  0.6203339300000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.0200079600000000,  0.9767000000000000,  0.1203339300000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.4799920400000000,  0.9767000000000000,  0.6203339300000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.5200079600000000,  0.0233000000000000,  0.1203339300000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.7572341299999999,  0.2266488900000000,  0.6050563799999999 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.2427658700000000,  0.7733511100000000,  0.1050563800000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.2572341300000000,  0.7733511100000000,  0.6050563799999999 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.7427658700000001,  0.2266488900000000,  0.1050563800000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.7338725100000000,  0.4063086900000000,  0.6920354200000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.2661274900000000,  0.5936913100000000,  0.1920354200000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.2338725100000000,  0.5936913100000000,  0.6920354200000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.7661274900000000,  0.4063086900000000,  0.1920354200000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.8091010400000000,  0.9729306900000000,  0.7762892100000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.1908989600000000,  0.0270693100000000,  0.2762892100000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.3091010400000000,  0.0270693100000000,  0.7762892100000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.6908989600000000,  0.9729306900000000,  0.2762892100000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.9338514800000000,  0.4026468900000000,  0.8170670900000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.0661485200000000,  0.5973531100000000,  0.3170670900000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.4338514800000000,  0.5973531100000000,  0.8170670900000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.3988452600000000,  0.4220255800000000,  0.5409616500000000 ]
  mass: 32.065000
- symbol: K  # 45
  coordinates: [  0.7760376100000000,  0.6531807100000000,  0.3726599500000000 ]
  mass: 39.098300
- symbol: K  # 46
  coordinates: [  0.2239623900000000,  0.3468192900000000,  0.8726599500000000 ]
  mass: 39.098300
- symbol: K  # 47
  coordinates: [  0.2760376100000000,  0.3468192900000000,  0.3726599500000000 ]
  mass: 39.098300
- symbol: K  # 48
  coordinates: [  0.7239623900000000,  0.6531807100000000,  0.8726599500000000 ]
  mass: 39.098300
- symbol: K  # 49
  coordinates: [  0.5843722400000000,  0.1832801000000000,  0.4714011000000000 ]
  mass: 39.098300
- symbol: K  # 50
  coordinates: [  0.4156277600000000,  0.8167199000000001,  0.9714011000000000 ]
  mass: 39.098300
- symbol: K  # 51
  coordinates: [  0.0843722400000000,  0.8167199000000001,  0.4714011000000000 ]
  mass: 39.098300
- symbol: K  # 52
  coordinates: [  0.9156277600000000,  0.1832801000000000,  0.9714011000000000 ]
  mass: 39.098300
- symbol: K  # 53
  coordinates: [  0.4636926900000000,  0.7910233500000000,  0.2710469800000000 ]
  mass: 39.098300
- symbol: K  # 54
  coordinates: [  0.5363073100000000,  0.2089766500000000,  0.7710469800000000 ]
  mass: 39.098300
- symbol: K  # 55
  coordinates: [  0.9636926900000000,  0.2089766500000000,  0.2710469800000000 ]
  mass: 39.098300
- symbol: K  # 56
  coordinates: [  0.0363073100000000,  0.7910233500000000,  0.7710469800000000 ]
  mass: 39.098300
- symbol: K  # 57
  coordinates: [  0.2884573800000000,  0.2014092000000000,  0.1191550100000000 ]
  mass: 39.098300
- symbol: K  # 58
  coordinates: [  0.7115426200000000,  0.7985908000000000,  0.6191550100000000 ]
  mass: 39.098300
- symbol: K  # 59
  coordinates: [  0.7884573800000000,  0.7985908000000000,  0.1191550100000000 ]
  mass: 39.098300
- symbol: K  # 60
  coordinates: [  0.2115426200000000,  0.2014092000000000,  0.6191550100000000 ]
  mass: 39.098300
- symbol: Nb # 61
  coordinates: [  0.5616092000000000,  0.2577641800000000,  0.0254550900000000 ]
  mass: 92.906380
- symbol: Nb # 62
  coordinates: [  0.4383908000000000,  0.7422358200000000,  0.5254550900000000 ]
  mass: 92.906380
- symbol: Nb # 63
  coordinates: [  0.0616092000000000,  0.7422358200000000,  0.0254550900000000 ]
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- symbol: Nb # 64
  coordinates: [  0.9383908000000000,  0.2577641800000000,  0.5254550900000000 ]
  mass: 92.906380
- symbol: Nb # 65
  coordinates: [  0.6227337400000000,  0.2016621800000000,  0.2116108200000000 ]
  mass: 92.906380
- symbol: Nb # 66
  coordinates: [  0.3772662600000000,  0.7983378200000000,  0.7116108200000000 ]
  mass: 92.906380
- symbol: Nb # 67
  coordinates: [  0.1227337400000000,  0.7983378200000000,  0.2116108200000000 ]
  mass: 92.906380
- symbol: Nb # 68
  coordinates: [  0.8772662600000000,  0.2016621800000000,  0.7116108200000000 ]
  mass: 92.906380
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

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