mp-16165-20180417.tar.lzma
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.