# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d0fcc914-8812-4394-8c84-490617710893/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Al7Te10 / R32 (155) / materials id 14506](https://mdr.nims.go.jp/datasets/954ffa59-dad9-49ad-97d2-43dc3d9e4310) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R32" number: 155 Hall_symbol: "R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.204617576666674, 4.159587899999996, 5.949229123333327 ] # a - [ -7.204617573333326, 4.159587899999996, 5.949229123333327 ] # b - [ -0.000000003333327, -8.319175800000004, 5.949229123333327 ] # c points: - symbol: Al # 1 coordinates: [ 0.150812940000000, 0.114054030000003, 0.422739010000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.422739010000000, 0.150812940000003, 0.114054030000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.114054030000000, 0.422739010000003, 0.150812940000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.849187060000000, 0.577260980000001, 0.885945970000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.885945970000000, 0.849187060000001, 0.577260980000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.577260980000000, 0.885945970000001, 0.849187060000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.254770380000000, 0.834644670000001, 0.658484140000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.658484140000000, 0.254770370000001, 0.834644680000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.834644680000000, 0.658484130000001, 0.254770380000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.745229620000000, 0.341515870000000, 0.165355310000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.165355310000000, 0.745229630000000, 0.341515860000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.341515860000000, 0.165355320000000, 0.745229620000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.427920290000000, 0.427920300000000, 0.427920290000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.572079700000000, 0.572079710000001, 0.572079700000000 ] mass: 26.981539 - symbol: Te # 15 coordinates: [ 0.574405750000000, 0.073665400000000, 0.667370270000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.073665410000000, 0.667370260000000, 0.574405750000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.667370270000000, 0.574405740000000, 0.073665410000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.926334600000000, 0.425594270000001, 0.332629730000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.425594260000000, 0.332629740000001, 0.926334600000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.332629730000000, 0.926334610000001, 0.425594260000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.233272840000000, 0.316113250000000, 0.562807970000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.562807970000000, 0.233272840000000, 0.316113250000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.316113250000000, 0.562807970000000, 0.233272840000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.766727160000000, 0.437192020000001, 0.683886750000000 ] mass: 127.600000 - symbol: Te # 25 coordinates: [ 0.683886750000000, 0.766727150000001, 0.437192030000000 ] mass: 127.600000 - symbol: Te # 26 coordinates: [ 0.437192030000000, 0.683886740000001, 0.766727160000000 ] mass: 127.600000 - symbol: Te # 27 coordinates: [ 0.500000000000000, 0.911831690000000, 0.088168320000000 ] mass: 127.600000 - symbol: Te # 28 coordinates: [ 0.088168320000000, 0.500000010000000, 0.911831680000000 ] mass: 127.600000 - symbol: Te # 29 coordinates: [ 0.911831680000000, 0.088168330000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 30 coordinates: [ 0.000000000000000, 0.827825150000001, 0.172174840000000 ] mass: 127.600000 - symbol: Te # 31 coordinates: [ 0.172174840000000, 1.000000000000000, 0.827825160000000 ] mass: 127.600000 - symbol: Te # 32 coordinates: [ 0.827825150000000, 0.172174840000001, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 33 coordinates: [ 0.166638160000000, 0.166638170000003, 0.166638160000000 ] mass: 127.600000 - symbol: Te # 34 coordinates: [ 0.833361840000000, 0.833361850000002, 0.833361840000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.069399936193005, 0.040068071779659, 0.056029668117164 ] # a* - [ -0.069399936193005, 0.040068071835273, 0.056029668117164 ] # b* - [ -0.000000000000000, -0.080136143614932, 0.056029668117164 ] # c*unit_cell: lattice: - [ 14.409235150000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.204617570000000, 12.478763700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.847687369999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.254944280000000, 0.473129650000000, 0.895868660000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.526870350000000, 0.781814630000000, 0.895868660000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.218185370000000, 0.745055720000000, 0.895868660000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.411722390000000, 0.551518700000000, 0.437464670000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.448481300000000, 0.860203690000000, 0.437464670000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.139796310000000, 0.588277610000000, 0.437464670000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.005470650000000, 0.590815590000000, 0.249299730000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.409184410000000, 0.414655050000000, 0.249299730000000 ] mass: 26.981539 reduced_to: 8 - 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symbol: Al # 18 coordinates: [ 0.078389060000000, 0.884852040000000, 0.770798010000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 19 coordinates: [ 0.115147960000000, 0.193537020000000, 0.770798010000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 20 coordinates: [ 0.806462980000000, 0.921610940000000, 0.770798010000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 21 coordinates: [ 0.672137320000000, 0.924148930000000, 0.582633060000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 22 coordinates: [ 0.075851070000000, 0.747988380000000, 0.582633060000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 23 coordinates: [ 0.252011620000000, 0.327862680000000, 0.582633060000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 24 coordinates: [ 0.327862680000000, 0.252011620000000, 0.417366940000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 25 coordinates: [ 0.747988380000000, 0.075851070000000, 0.417366940000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 26 coordinates: [ 0.924148930000000, 0.672137320000000, 0.417366940000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.427920300000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.572079700000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 29 coordinates: [ 0.588277610000000, 0.139796310000000, 0.562535330000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 30 coordinates: [ 0.860203690000000, 0.448481300000000, 0.562535330000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 31 coordinates: [ 0.551518700000000, 0.411722390000000, 0.562535330000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 32 coordinates: [ 0.745055720000000, 0.218185370000000, 0.104131340000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 33 coordinates: [ 0.781814630000000, 0.526870350000000, 0.104131340000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 34 coordinates: [ 0.473129650000000, 0.254944280000000, 0.104131340000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 35 coordinates: [ 0.338803980000000, 0.257482260000000, 0.915966400000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 36 coordinates: [ 0.742517740000000, 0.081321710000000, 0.915966400000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 37 coordinates: [ 0.918678290000000, 0.661196020000000, 0.915966400000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 38 coordinates: [ 0.994529350000000, 0.585344950000000, 0.750700270000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 39 coordinates: [ 0.414655050000000, 0.409184410000000, 0.750700270000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 40 coordinates: [ 0.590815590000000, 0.005470650000000, 0.750700270000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.761253630000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.905413040000000 ] mass: 26.981539 reduced_to: 14 - symbol: Te # 43 coordinates: [ 0.469258610000000, 0.437776870000000, 0.105147140000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.968518270000000, 0.530741390000000, 0.105147140000000 ] mass: 127.600000 reduced_to: 44 - symbol: Te # 45 coordinates: [ 0.562223130000000, 0.031481730000000, 0.105147140000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.698148400000000, 0.895556470000000, 0.228186200000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 47 coordinates: [ 0.197408060000000, 0.301851600000000, 0.228186200000000 ] mass: 127.600000 reduced_to: 47 - symbol: Te # 48 coordinates: [ 0.104443530000000, 0.802591940000000, 0.228186200000000 ] mass: 127.600000 reduced_to: 48 - symbol: Te # 49 coordinates: [ 0.195874820000000, 0.474590050000000, 0.037398020000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.525409950000000, 0.721284770000000, 0.037398020000000 ] mass: 127.600000 reduced_to: 50 - symbol: Te # 51 coordinates: [ 0.278715230000000, 0.804125180000000, 0.037398020000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 52 coordinates: [ 0.470791850000000, 0.612048560000000, 0.295935310000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 53 coordinates: [ 0.387951440000000, 0.858743280000000, 0.295935310000000 ] mass: 127.600000 reduced_to: 53 - 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symbol: Te # 72 coordinates: [ 0.137458510000000, 0.945381900000000, 0.629268640000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 73 coordinates: [ 0.054618100000000, 0.192076620000000, 0.629268640000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 74 coordinates: [ 0.807923380000000, 0.862541490000000, 0.629268640000000 ] mass: 127.600000 reduced_to: 54 - symbol: Te # 75 coordinates: [ 0.000000000000000, 0.411831680000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 76 coordinates: [ 0.588168320000000, 0.588168320000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 56 - symbol: Te # 77 coordinates: [ 0.411831680000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 78 coordinates: [ 0.333333330000000, 0.494491820000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 79 coordinates: [ 0.838841510000000, 0.505508180000000, 0.333333330000000 ] mass: 127.600000 reduced_to: 59 - symbol: Te # 80 coordinates: [ 0.161158490000000, 0.666666670000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 60 - 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symbol: Te # 90 coordinates: [ 0.858743280000000, 0.387951440000000, 0.704064690000000 ] mass: 127.600000 reduced_to: 50 - symbol: Te # 91 coordinates: [ 0.612048560000000, 0.470791850000000, 0.704064690000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 92 coordinates: [ 0.804125180000000, 0.278715230000000, 0.962601980000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 93 coordinates: [ 0.721284770000000, 0.525409950000000, 0.962601980000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 94 coordinates: [ 0.474590050000000, 0.195874820000000, 0.962601980000000 ] mass: 127.600000 reduced_to: 54 - symbol: Te # 95 coordinates: [ 0.666666670000000, 0.745165010000000, 0.833333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 96 coordinates: [ 0.254834990000000, 0.921501650000000, 0.833333330000000 ] mass: 127.600000 reduced_to: 56 - symbol: Te # 97 coordinates: [ 0.078498350000000, 0.333333330000000, 0.833333330000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 98 coordinates: [ 0.000000000000000, 0.827825160000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 99 coordinates: [ 0.505508180000000, 0.838841510000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 59 - symbol: Te # 100 coordinates: [ 0.827825160000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 60 - symbol: Te # 101 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499971490000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 102 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166695170000000 ] mass: 127.600000 reduced_to: 62supercell: lattice: - [ 14.409235150000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.204617570000000, 12.478763700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.847687369999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.254944280000000, 0.473129650000000, 0.895868660000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.526870350000000, 0.781814630000000, 0.895868660000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.218185370000000, 0.745055720000000, 0.895868660000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.411722390000000, 0.551518700000000, 0.437464670000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.448481300000000, 0.860203690000000, 0.437464670000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.139796310000000, 0.588277610000000, 0.437464670000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.005470650000000, 0.590815590000000, 0.249299730000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.409184410000000, 0.414655050000000, 0.249299730000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.585344950000000, 0.994529350000000, 0.249299730000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.661196020000000, 0.918678290000000, 0.084033600000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.081321710000000, 0.742517740000000, 0.084033600000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.257482260000000, 0.338803980000000, 0.084033600000000 ] mass: 26.981539 reduced_to: 12 - 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