# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ae28ac99-e634-4acf-b584-08eb867b385d/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 LiSb(TeO4)3 / P2 (3) / materials id 761825](https://mdr.nims.go.jp/datasets/22cb8fc7-e008-487d-add9-be062fa59607) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2" number: 3 Hall_symbol: "P 2y"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.837102780000000, 0.000000000000000, 0.007118530000000 ] # a - [ 0.000000000000000, 8.434210360000000, 0.000000000000000 ] # b - [ -0.034753210000000, 0.000000000000000, 5.195966520000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.206024240000000, 0.500000000000000 ] mass: 6.941000 - symbol: Sb # 2 coordinates: [ 0.000000000000000, 0.097453210000000, 0.000000000000000 ] mass: 121.760000 - symbol: Te # 3 coordinates: [ 0.500000000000000, 0.416520460000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.500000000000000, 0.601721390000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.913355150000000, 0.500000000000000 ] mass: 127.600000 - symbol: O # 6 coordinates: [ 0.712346740000000, 0.582122490000000, 0.817246420000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.738801900000000, 0.258250530000000, 0.853563660000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.785606120000000, 0.929598390000000, 0.806378570000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.245999840000000, 0.751456590000000, 0.643028990000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.219996200000000, 0.078005040000000, 0.677090740000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.291871930000000, 0.426670220000000, 0.677433900000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.708128070000000, 0.426670220000000, 0.322566100000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.780003800000000, 0.078005040000000, 0.322909260000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.754000160000000, 0.751456590000000, 0.356971010000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.214393880000000, 0.929598390000000, 0.193621430000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.261198100000000, 0.258250530000000, 0.146436340000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.287653260000000, 0.582122490000000, 0.182753580000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.206733286936409, 0.000000000000000, 0.001382735109481 ] # a* - [ 0.000000000000000, 0.118564744927704, 0.000000000000000 ] # b* - [ -0.000283226825922, 0.000000000000000, 0.192455080899682 ] # c*unit_cell: lattice: - [ 4.837102780000000, 0.000000000000000, 0.007118530000000 ] # a - [ 0.000000000000000, 8.434210360000000, 0.000000000000000 ] # b - [ -0.034753210000000, 0.000000000000000, 5.195966520000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.206024240000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.000000000000000, 0.097453210000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.500000000000000, 0.416520460000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.500000000000000, 0.601721390000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.913355150000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.712346740000000, 0.582122490000000, 0.817246420000000 ] mass: 15.999400 reduced_to: 6 - 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symbol: O # 16 coordinates: [ 0.261198100000000, 0.258250530000000, 0.146436340000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.287653260000000, 0.582122490000000, 0.182753580000000 ] mass: 15.999400 reduced_to: 17supercell: lattice: - [ 9.674205560000001, 0.000000000000000, 0.014237060000000 ] # a - [ 0.000000000000000, 16.868420720000000, 0.000000000000000 ] # b - [ -0.069506420000000, 0.000000000000000, 10.391933040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.103012120000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.103012120000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.603012120000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.603012120000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.103012120000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.103012120000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.603012120000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.603012120000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Sb # 9 coordinates: [ 0.000000000000000, 0.048726605000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.500000000000000, 0.048726605000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 11 coordinates: [ 0.000000000000000, 0.548726605000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 12 coordinates: [ 0.500000000000000, 0.548726605000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 13 coordinates: [ 0.000000000000000, 0.048726605000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 14 coordinates: [ 0.500000000000000, 0.048726605000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 15 coordinates: [ 0.000000000000000, 0.548726605000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 16 coordinates: [ 0.500000000000000, 0.548726605000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Te # 17 coordinates: [ 0.250000000000000, 0.208260230000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.750000000000000, 0.208260230000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.250000000000000, 0.708260230000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.750000000000000, 0.708260230000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.250000000000000, 0.208260230000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 22 coordinates: [ 0.750000000000000, 0.208260230000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 23 coordinates: [ 0.250000000000000, 0.708260230000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 24 coordinates: [ 0.750000000000000, 0.708260230000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 25 coordinates: [ 0.250000000000000, 0.300860695000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.750000000000000, 0.300860695000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.250000000000000, 0.800860695000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.750000000000000, 0.800860695000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.250000000000000, 0.300860695000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 30 coordinates: [ 0.750000000000000, 0.300860695000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 31 coordinates: [ 0.250000000000000, 0.800860695000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 32 coordinates: [ 0.750000000000000, 0.800860695000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 33 coordinates: [ 0.000000000000000, 0.456677575000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.500000000000000, 0.456677575000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.000000000000000, 0.956677575000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.500000000000000, 0.956677575000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.000000000000000, 0.456677575000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 38 coordinates: [ 0.500000000000000, 0.456677575000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 39 coordinates: [ 0.000000000000000, 0.956677575000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 40 coordinates: [ 0.500000000000000, 0.956677575000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.356173370000000, 0.291061245000000, 0.408623210000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.856173370000000, 0.291061245000000, 0.408623210000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.356173370000000, 0.791061245000000, 0.408623210000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.856173370000000, 0.791061245000000, 0.408623210000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.356173370000000, 0.291061245000000, 0.908623210000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.856173370000000, 0.291061245000000, 0.908623210000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.356173370000000, 0.791061245000000, 0.908623210000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.856173370000000, 0.791061245000000, 0.908623210000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.369400950000000, 0.129125265000000, 0.426781830000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.869400950000000, 0.129125265000000, 0.426781830000000 ] mass: 15.999400 reduced_to: 49 - 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symbol: O # 96 coordinates: [ 0.854064035000000, 0.713335110000000, 0.661283050000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.390001900000000, 0.039002520000000, 0.161454630000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.890001900000000, 0.039002520000000, 0.161454630000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.390001900000000, 0.539002520000000, 0.161454630000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.890001900000000, 0.539002520000000, 0.161454630000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.390001900000000, 0.039002520000000, 0.661454630000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.890001900000000, 0.039002520000000, 0.661454630000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.390001900000000, 0.539002520000000, 0.661454630000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.890001900000000, 0.539002520000000, 0.661454630000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.377000080000000, 0.375728295000000, 0.178485505000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.877000080000000, 0.375728295000000, 0.178485505000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.377000080000000, 0.875728295000000, 0.178485505000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.877000080000000, 0.875728295000000, 0.178485505000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.377000080000000, 0.375728295000000, 0.678485505000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.877000080000000, 0.375728295000000, 0.678485505000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.377000080000000, 0.875728295000000, 0.678485505000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.877000080000000, 0.875728295000000, 0.678485505000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.107196940000000, 0.464799195000000, 0.096810715000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.607196940000000, 0.464799195000000, 0.096810715000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.107196940000000, 0.964799195000000, 0.096810715000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.607196940000000, 0.964799195000000, 0.096810715000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.107196940000000, 0.464799195000000, 0.596810715000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.607196940000000, 0.464799195000000, 0.596810715000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.107196940000000, 0.964799195000000, 0.596810715000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.607196940000000, 0.964799195000000, 0.596810715000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.130599050000000, 0.129125265000000, 0.073218170000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.630599050000000, 0.129125265000000, 0.073218170000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.130599050000000, 0.629125265000000, 0.073218170000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.630599050000000, 0.629125265000000, 0.073218170000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.130599050000000, 0.129125265000000, 0.573218170000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.630599050000000, 0.129125265000000, 0.573218170000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.130599050000000, 0.629125265000000, 0.573218170000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.630599050000000, 0.629125265000000, 0.573218170000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 129 coordinates: [ 0.143826630000000, 0.291061245000000, 0.091376790000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 130 coordinates: [ 0.643826630000000, 0.291061245000000, 0.091376790000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 131 coordinates: [ 0.143826630000000, 0.791061245000000, 0.091376790000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 132 coordinates: [ 0.643826630000000, 0.791061245000000, 0.091376790000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 133 coordinates: [ 0.143826630000000, 0.291061245000000, 0.591376790000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 134 coordinates: [ 0.643826630000000, 0.291061245000000, 0.591376790000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 135 coordinates: [ 0.143826630000000, 0.791061245000000, 0.591376790000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 136 coordinates: [ 0.643826630000000, 0.791061245000000, 0.591376790000000 ] mass: 15.999400 reduced_to: 129born_effective_charge:- # 1 (Li) - [ 1.105077550000000, 0.000000000000000, -0.017223930000000 ] - [ 0.000000000000000, 1.192171920000000, 0.000000000000000 ] - [ 0.010526270000000, 0.000000000000000, 1.222737020000000 ]- # 2 (Sb) - [ 4.067483350000000, 0.000000000000000, 0.441811950000000 ] - [ 0.000000000000000, 5.134260110000000, 0.000000000000000 ] - [ 0.000526060000000, 0.000000000000000, 5.235900240000000 ]- # 3 (Te) - 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