Materials id 16165 / Ho3Si3O10F / P2_1/c (14)

Phonon band structure

../../_images/mp-16165-band.png

Phonon DOS

../../_images/mp-16165-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16165-tprops.png

POSCAR.yaml

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

lattice:
- [     7.2855308900000004,     0.0000000000000000,    -0.0000171100000000 ] # a
- [     0.0000000000000000,    11.0654203500000001,     0.0000000000000000 ] # b
- [    -5.9742465899999999,     0.0000000000000000,    10.2351990799999992 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3467550100000000,  0.9072466300000001,  0.8715431300000001 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6532449900000000,  0.4072466300000000,  0.6284568699999999 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.6532449900000000,  0.0927533700000000,  0.1284568700000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3467550100000000,  0.5927533699999999,  0.3715431300000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.8986897700000001,  0.5203181300000000,  0.8628334200000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.1013102300000000,  0.0203181300000000,  0.6371665800000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1013102300000000,  0.4796818700000000,  0.1371665800000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8986897700000001,  0.9796818700000000,  0.3628334200000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5031661700000000,  0.8961900000000000,  0.1919695800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.4968338300000000,  0.3961900000000000,  0.3080304200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4968338300000000,  0.1038100000000000,  0.8080304200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5031661700000000,  0.6038100000000000,  0.6919695800000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8021510200000000,  0.6051943100000000,  0.6202496000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1978489800000000,  0.1051943100000000,  0.8797504000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1978489800000000,  0.3948056900000000,  0.3797504000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8021510200000000,  0.8948056900000000,  0.1202496000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4829386600000000,  0.6448088300000000,  0.1964448500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1056756200000000,  0.7249929100000000,  0.6186780700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8943243800000000,  0.2750070900000000,  0.3813219300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1056756200000000,  0.7750070900000000,  0.1186780700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7125467100000000,  0.8206115500000000,  0.4810829200000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2874532900000000,  0.3206115500000000,  0.0189170800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2874532900000000,  0.1793884500000000,  0.5189170800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7125467100000000,  0.6793884500000000,  0.9810829200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8873135400000000,  0.8201011800000000,  0.7323382200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1126864600000000,  0.3201011800000000,  0.7676617800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1126864600000000,  0.1798988200000000,  0.2676617800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8873135400000000,  0.6798988200000000,  0.2323382200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3519259000000000,  0.9756011700000000,  0.3638584900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6480741000000000,  0.4756011700000000,  0.1361415100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6480741000000000,  0.0243988300000000,  0.6361415100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3519259000000000,  0.5243988300000000,  0.8638584900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8510710300000000,  0.9489265200000000,  0.8940364500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1489289700000000,  0.4489265200000000,  0.6059635500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1489289700000000,  0.0510734800000000,  0.1059635500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8510710300000000,  0.5510734800000000,  0.3940364500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4829386600000000,  0.8551911700000000,  0.6964448500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5170613400000000,  0.3551911700000000,  0.8035551500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5170613400000000,  0.1448088300000000,  0.3035551500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8943243800000000,  0.2249929100000000,  0.8813219300000000 ]
  mass: 15.999400
- symbol: F  # 41
  coordinates: [  0.7573682000000000,  0.2861110000000000,  0.0606890500000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.2426318000000000,  0.7861110000000000,  0.4393109500000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.7573682000000000,  0.2138890000000000,  0.5606890500000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.2426318000000000,  0.7138890000000000,  0.9393109500000000 ]
  mass: 18.998403
- symbol: Si # 45
  coordinates: [  0.7132320400000000,  0.5351258900000000,  0.7085211600000000 ]
  mass: 28.085500
- symbol: Si # 46
  coordinates: [  0.1226008300000000,  0.2435029500000000,  0.8909278800000000 ]
  mass: 28.085500
- symbol: Si # 47
  coordinates: [  0.1226008300000000,  0.2564970500000000,  0.3909278800000000 ]
  mass: 28.085500
- symbol: Si # 48
  coordinates: [  0.8773991700000000,  0.7564970500000000,  0.1090721200000000 ]
  mass: 28.085500
- symbol: Si # 49
  coordinates: [  0.7144001800000001,  0.5874445300000000,  0.2411284300000000 ]
  mass: 28.085500
- symbol: Si # 50
  coordinates: [  0.2855998200000000,  0.0874445300000000,  0.2588715700000000 ]
  mass: 28.085500
- symbol: Si # 51
  coordinates: [  0.2855998200000000,  0.4125554700000000,  0.7588715700000001 ]
  mass: 28.085500
- symbol: Si # 52
  coordinates: [  0.7144001800000001,  0.9125554700000000,  0.7411284299999999 ]
  mass: 28.085500
- symbol: Si # 53
  coordinates: [  0.7132320400000000,  0.9648741100000000,  0.2085211600000000 ]
  mass: 28.085500
- symbol: Si # 54
  coordinates: [  0.2867679600000000,  0.4648741100000000,  0.2914788400000000 ]
  mass: 28.085500
- symbol: Si # 55
  coordinates: [  0.8773991700000000,  0.7435029500000000,  0.6090721200000000 ]
  mass: 28.085500
- symbol: Si # 56
  coordinates: [  0.2867679600000000,  0.0351258900000000,  0.7914788400000000 ]
  mass: 28.085500
- symbol: Ho # 57
  coordinates: [  0.2562914000000000,  0.5312976000000000,  0.0188224100000000 ]
  mass: 164.930320
- symbol: Ho # 58
  coordinates: [  0.7437086000000001,  0.0312976000000000,  0.4811775900000000 ]
  mass: 164.930320
- symbol: Ho # 59
  coordinates: [  0.7437086000000001,  0.4687024000000000,  0.9811775900000000 ]
  mass: 164.930320
- symbol: Ho # 60
  coordinates: [  0.2562914000000000,  0.9687024000000000,  0.5188224100000000 ]
  mass: 164.930320
- symbol: Ho # 61
  coordinates: [  0.4027432700000000,  0.7732942800000000,  0.3110585400000000 ]
  mass: 164.930320
- symbol: Ho # 62
  coordinates: [  0.5972567300000000,  0.2732942800000000,  0.1889414600000000 ]
  mass: 164.930320
- symbol: Ho # 63
  coordinates: [  0.5972567300000000,  0.2267057200000000,  0.6889414600000000 ]
  mass: 164.930320
- symbol: Ho # 64
  coordinates: [  0.4027432700000000,  0.7267057200000000,  0.8110585400000000 ]
  mass: 164.930320
- symbol: Ho # 65
  coordinates: [  0.1945211400000000,  0.9019094900000000,  0.9956389500000000 ]
  mass: 164.930320
- symbol: Ho # 66
  coordinates: [  0.8054788600000000,  0.4019094900000000,  0.5043610500000000 ]
  mass: 164.930320
- symbol: Ho # 67
  coordinates: [  0.8054788600000000,  0.0980905100000000,  0.0043610500000000 ]
  mass: 164.930320
- symbol: Ho # 68
  coordinates: [  0.1945211400000000,  0.5980905100000000,  0.4956389500000000 ]
  mass: 164.930320
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