# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b0a3192c-87f8-41d9-9238-83b0f6630140/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 Na4Sr(SiO3)3 / R32 (155) / materials id 559773](https://mdr.nims.go.jp/datasets/6b7804db-6eb8-4bf0-837b-f47f04424dc9) ## 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, 2 ]primitive_cell: lattice: - [ 5.395546303333338, 3.115120106666663, 2.200127766666664 ] # a - [ -5.395546296666661, 3.115120106666663, 2.200127766666664 ] # b - [ -0.000000006666661, -6.230240213333335, 2.200127766666664 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.480434170000002, 0.519565840000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.480434170000000, 0.519565830000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.519565830000000, 0.000000000000001, 0.480434160000000 ] mass: 22.989769 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000010000002, 0.000000000000000 ] mass: 87.620000 - symbol: Si # 6 coordinates: [ 0.966547260000000, 0.500000000000001, 0.033452740000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.500000000000000, 0.033452740000000, 0.966547270000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.033452730000000, 0.966547260000002, 0.500000000000000 ] mass: 28.085500 - symbol: O # 9 coordinates: [ 0.260147860000000, 1.000000000000000, 0.739852140000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.129023060000000, 0.205323890000003, 0.467953770000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.794676110000000, 0.870976950000001, 0.532046240000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.870976950000000, 0.532046240000001, 0.794676110000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.205323890000000, 0.467953770000003, 0.129023060000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.532046240000000, 0.794676110000001, 0.870976950000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.739852140000000, 0.260147850000001, 0.000000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.739852150000002, 0.260147860000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.467953770000000, 0.129023060000003, 0.205323890000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.092669022226721, 0.053502484864416, 0.151506352668943 ] # a* - [ -0.092669022226721, 0.053502485062736, 0.151506352668943 ] # b* - [ -0.000000000000000, -0.107004969927152, 0.151506352668943 ] # c*unit_cell: lattice: - [ 10.791092600000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.395546290000000, 9.345360319999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.600383300000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333330000000, 0.147100830000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.480434170000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.186232500000000, 0.852899170000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.480434170000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.147100830000000, 0.333333330000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.852899170000000, 0.186232500000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.666666670000000, 0.813767500000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.813767500000000, 0.666666670000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.519565830000000, 0.519565830000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Sr # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 87.620000 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.466547260000000, 0.466547260000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.333333330000000, 0.200119400000000, 0.166666670000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.200119400000000, 0.333333330000000, 0.833333330000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.133213930000000, 0.799880600000000, 0.833333330000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.533452740000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.866786070000000, 0.666666670000000, 0.166666670000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 22 coordinates: [ 0.799880600000000, 0.133213930000000, 0.166666670000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 23 coordinates: [ 0.666666670000000, 0.866786070000000, 0.833333330000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 24 coordinates: [ 0.533452740000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.260147860000000, 0.260147860000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.194922820000000, 0.466146470000000, 0.934100240000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.395443010000000, 0.867186860000000, 0.399233100000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.471743850000000, 0.604556990000000, 0.399233100000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.271223650000000, 0.805077180000000, 0.934100240000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.132813140000000, 0.528256150000000, 0.399233100000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.406518810000000, 0.333333330000000, 0.333333330000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.333333330000000, 0.406518810000000, 0.666666670000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.533853530000000, 0.728776350000000, 0.934100240000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.926814520000000, 0.593481190000000, 0.333333330000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 35 coordinates: [ 0.861589480000000, 0.799479800000000, 0.267433570000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 36 coordinates: [ 0.062109680000000, 0.200520200000000, 0.732566430000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 37 coordinates: [ 0.138410520000000, 0.937890320000000, 0.732566430000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 38 coordinates: [ 0.937890320000000, 0.138410520000000, 0.267433570000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 39 coordinates: [ 0.799479800000000, 0.861589480000000, 0.732566430000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 40 coordinates: [ 0.073185480000000, 0.666666670000000, 0.666666670000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.739852140000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 42 coordinates: [ 0.200520200000000, 0.062109680000000, 0.267433570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 43 coordinates: [ 0.593481190000000, 0.926814520000000, 0.666666670000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 44 coordinates: [ 0.528256150000000, 0.132813140000000, 0.600766900000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 45 coordinates: [ 0.728776350000000, 0.533853530000000, 0.065899760000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 46 coordinates: [ 0.805077180000000, 0.271223650000000, 0.065899760000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 47 coordinates: [ 0.604556990000000, 0.471743850000000, 0.600766900000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 48 coordinates: [ 0.466146470000000, 0.194922820000000, 0.065899760000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 49 coordinates: [ 0.739852140000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 50 coordinates: [ 0.666666670000000, 0.073185480000000, 0.333333330000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 51 coordinates: [ 0.867186860000000, 0.395443010000000, 0.600766900000000 ] mass: 15.999400 reduced_to: 33supercell: lattice: - [ 10.791092600000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.395546290000000, 9.345360319999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.200766600000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083333335000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583333335000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.333333330000000, 0.147100830000000, 0.333333335000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.333333330000000, 0.147100830000000, 0.833333335000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.480434170000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.480434170000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.186232500000000, 0.852899170000000, 0.166666665000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.186232500000000, 0.852899170000000, 0.666666665000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.480434170000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.480434170000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 13 coordinates: [ 0.147100830000000, 0.333333330000000, 0.166666665000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.147100830000000, 0.333333330000000, 0.666666665000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 15 coordinates: [ 0.852899170000000, 0.186232500000000, 0.333333335000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.852899170000000, 0.186232500000000, 0.833333335000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416666665000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916666665000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.666666670000000, 0.813767500000000, 0.166666665000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 20 coordinates: [ 0.666666670000000, 0.813767500000000, 0.666666665000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 21 coordinates: [ 0.813767500000000, 0.666666670000000, 0.333333335000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 22 coordinates: [ 0.813767500000000, 0.666666670000000, 0.833333335000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 23 coordinates: [ 0.519565830000000, 0.519565830000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 24 coordinates: [ 0.519565830000000, 0.519565830000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Sr # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333333335000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833333335000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166666665000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666666665000000 ] mass: 87.620000 reduced_to: 25 - symbol: Si # 31 coordinates: [ 0.466547260000000, 0.466547260000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.466547260000000, 0.466547260000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.333333330000000, 0.200119400000000, 0.083333335000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.333333330000000, 0.200119400000000, 0.583333335000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.200119400000000, 0.333333330000000, 0.416666665000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.200119400000000, 0.333333330000000, 0.916666665000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.133213930000000, 0.799880600000000, 0.416666665000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 38 coordinates: [ 0.133213930000000, 0.799880600000000, 0.916666665000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 39 coordinates: [ 0.000000000000000, 0.533452740000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 40 coordinates: [ 0.000000000000000, 0.533452740000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 41 coordinates: [ 0.866786070000000, 0.666666670000000, 0.083333335000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 42 coordinates: [ 0.866786070000000, 0.666666670000000, 0.583333335000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 43 coordinates: [ 0.799880600000000, 0.133213930000000, 0.083333335000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 44 coordinates: [ 0.799880600000000, 0.133213930000000, 0.583333335000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 45 coordinates: [ 0.666666670000000, 0.866786070000000, 0.416666665000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 46 coordinates: [ 0.666666670000000, 0.866786070000000, 0.916666665000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 47 coordinates: [ 0.533452740000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 48 coordinates: [ 0.533452740000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 35 - symbol: O # 49 coordinates: [ 0.260147860000000, 0.260147860000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.260147860000000, 0.260147860000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.194922820000000, 0.466146470000000, 0.467050120000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.194922820000000, 0.466146470000000, 0.967050120000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.395443010000000, 0.867186860000000, 0.199616550000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.395443010000000, 0.867186860000000, 0.699616550000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.471743850000000, 0.604556990000000, 0.199616550000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.471743850000000, 0.604556990000000, 0.699616550000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.271223650000000, 0.805077180000000, 0.467050120000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.271223650000000, 0.805077180000000, 0.967050120000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.132813140000000, 0.528256150000000, 0.199616550000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.132813140000000, 0.528256150000000, 0.699616550000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.406518810000000, 0.333333330000000, 0.166666665000000 ] mass: 15.999400 reduced_to: 61 - 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symbol: O # 71 coordinates: [ 0.062109680000000, 0.200520200000000, 0.366283215000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 72 coordinates: [ 0.062109680000000, 0.200520200000000, 0.866283215000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 73 coordinates: [ 0.138410520000000, 0.937890320000000, 0.366283215000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 74 coordinates: [ 0.138410520000000, 0.937890320000000, 0.866283215000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 75 coordinates: [ 0.937890320000000, 0.138410520000000, 0.133716785000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 76 coordinates: [ 0.937890320000000, 0.138410520000000, 0.633716785000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 77 coordinates: [ 0.799479800000000, 0.861589480000000, 0.366283215000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 78 coordinates: [ 0.799479800000000, 0.861589480000000, 0.866283215000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 79 coordinates: [ 0.073185480000000, 0.666666670000000, 0.333333335000000 ] mass: 15.999400 reduced_to: 61 - 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