# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a5ebdd7-a0e0-4d59-881d-fa3b2b6d1eff/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 SiO2 / Cmmm (65) / materials id 560998](https://mdr.nims.go.jp/datasets/ea2350d3-9fc9-4c10-9b23-4ddc66a8b716) ## 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: "Cmmm" number: 65 Hall_symbol: "-C 2 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.194370270000000, -9.431042665000000, 0.000000000000000 ] # a - [ 7.194370270000000, 9.431042665000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.584559710000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.884522730000000, 0.718943030000000, 0.705339640000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.884522730000000, 0.718943030000000, 0.294660360000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.150412070000000, 0.849587930000000, 0.704667120000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.718943030000000, 0.884522730000000, 0.705339640000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.730162280000000, 0.269837720000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.269837720000000, 0.730162280000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.718943030000000, 0.884522730000000, 0.294660360000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.470337750000000, 0.125288770000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.281056970000000, 0.115477270000000, 0.705339640000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.849587930000000, 0.150412070000000, 0.295332880000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.115477270000000, 0.281056970000000, 0.705339640000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.529662250000000, 0.874711230000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.849587930000000, 0.150412070000000, 0.704667120000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.115477270000000, 0.281056970000000, 0.294660360000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.125288770000000, 0.470337750000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.874711230000000, 0.529662250000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.281056970000000, 0.115477270000000, 0.294660360000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.150412070000000, 0.849587930000000, 0.295332880000000 ] mass: 28.085500 - symbol: O # 19 coordinates: [ 0.988166350000000, 0.193285610000000, 0.747309540000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.785296010000000, 0.785296010000000, 0.751435440000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.137226320000000, 0.397350880000000, 0.175788140000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.862773680000000, 0.602649120000000, 0.824211860000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.011833650000000, 0.806714390000000, 0.747309540000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.123388640000000, 0.320371760000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.011833650000000, 0.806714390000000, 0.252690460000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.602649120000000, 0.862773680000000, 0.175788140000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.779078550000000, 0.220921450000000, 0.824644500000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.862773680000000, 0.602649120000000, 0.175788140000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.679628240000000, 0.876611360000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.175351370000000, 0.824648630000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.785296010000000, 0.785296010000000, 0.248564560000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.876611360000000, 0.679628240000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.988166350000000, 0.193285610000000, 0.252690460000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.193285610000000, 0.988166350000000, 0.747309540000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.230057040000000, 0.589145660000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.806714390000000, 0.011833650000000, 0.252690460000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.824648630000000, 0.175351370000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.220921450000000, 0.779078550000000, 0.175355500000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.320371760000000, 0.123388640000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.602649120000000, 0.862773680000000, 0.824211860000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.589145660000000, 0.230057040000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.779078550000000, 0.220921450000000, 0.175355500000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.220921450000000, 0.779078550000000, 0.824644500000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.410854340000000, 0.769942960000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.214703990000000, 0.214703990000000, 0.248564560000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.397350880000000, 0.137226320000000, 0.824211860000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.214703990000000, 0.214703990000000, 0.751435440000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.193285610000000, 0.988166350000000, 0.252690460000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.769942960000000, 0.410854340000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.137226320000000, 0.397350880000000, 0.824211860000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.397350880000000, 0.137226320000000, 0.175788140000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.806714390000000, 0.011833650000000, 0.747309540000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.069498786027870, -0.053016407385747, 0.000000000000000 ] # a* - [ 0.069498786027870, 0.053016407385747, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.131846809602083 ] # c*unit_cell: lattice: - [ 14.388740540000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.862085329999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.584559710000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.801732880000000, 0.917210150000000, 0.705339640000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.801732880000000, 0.917210150000000, 0.294660360000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.349587930000000, 0.704667120000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.801732880000000, 0.082789850000000, 0.705339640000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.500000000000000, 0.769837720000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.230162280000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.801732880000000, 0.082789850000000, 0.294660360000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.297813260000000, 0.827475510000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.198267120000000, 0.917210150000000, 0.705339640000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.650412070000000, 0.295332880000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.198267120000000, 0.082789850000000, 0.705339640000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.702186740000000, 0.172524490000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.500000000000000, 0.650412070000000, 0.704667120000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.198267120000000, 0.082789850000000, 0.294660360000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.297813260000000, 0.172524490000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.702186740000000, 0.827475510000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.198267120000000, 0.917210150000000, 0.294660360000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.349587930000000, 0.295332880000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.301732880000000, 0.417210150000000, 0.705339640000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.301732880000000, 0.417210150000000, 0.294660360000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.849587930000000, 0.704667120000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 22 coordinates: [ 0.301732880000000, 0.582789850000000, 0.705339640000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.269837720000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 24 coordinates: [ 0.000000000000000, 0.730162280000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 25 coordinates: [ 0.301732880000000, 0.582789850000000, 0.294660360000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 26 coordinates: [ 0.797813260000000, 0.327475510000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 27 coordinates: [ 0.698267120000000, 0.417210150000000, 0.705339640000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 28 coordinates: [ 0.000000000000000, 0.150412070000000, 0.295332880000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 29 coordinates: [ 0.698267120000000, 0.582789850000000, 0.705339640000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 30 coordinates: [ 0.202186740000000, 0.672524490000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 31 coordinates: [ 0.000000000000000, 0.150412070000000, 0.704667120000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 32 coordinates: [ 0.698267120000000, 0.582789850000000, 0.294660360000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 33 coordinates: [ 0.797813260000000, 0.672524490000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 34 coordinates: [ 0.202186740000000, 0.327475510000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 35 coordinates: [ 0.698267120000000, 0.417210150000000, 0.294660360000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 36 coordinates: [ 0.000000000000000, 0.849587930000000, 0.295332880000000 ] mass: 28.085500 reduced_to: 18 - symbol: O # 37 coordinates: [ 0.590725980000000, 0.602559630000000, 0.747309540000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.785296010000000, 0.000000000000000, 0.751435440000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.267288600000000, 0.130062280000000, 0.175788140000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.732711400000000, 0.869937720000000, 0.824211860000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.409274020000000, 0.397440370000000, 0.747309540000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.221880200000000, 0.098491560000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.409274020000000, 0.397440370000000, 0.252690460000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.732711400000000, 0.130062280000000, 0.175788140000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.500000000000000, 0.720921450000000, 0.824644500000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.732711400000000, 0.869937720000000, 0.175788140000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.778119800000000, 0.098491560000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.324648630000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.785296010000000, 0.000000000000000, 0.248564560000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.778119800000000, 0.901508440000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.590725980000000, 0.602559630000000, 0.252690460000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.590725980000000, 0.397440370000000, 0.747309540000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.409601350000000, 0.179544310000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - 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symbol: O # 72 coordinates: [ 0.409274020000000, 0.602559630000000, 0.747309540000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.090725980000000, 0.102559630000000, 0.747309540000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 74 coordinates: [ 0.285296010000000, 0.500000000000000, 0.751435440000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 75 coordinates: [ 0.767288600000000, 0.630062280000000, 0.175788140000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 76 coordinates: [ 0.232711400000000, 0.369937720000000, 0.824211860000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 77 coordinates: [ 0.909274020000000, 0.897440370000000, 0.747309540000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 78 coordinates: [ 0.721880200000000, 0.598491560000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 79 coordinates: [ 0.909274020000000, 0.897440370000000, 0.252690460000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 80 coordinates: [ 0.232711400000000, 0.630062280000000, 0.175788140000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 81 coordinates: [ 0.000000000000000, 0.220921450000000, 0.824644500000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 82 coordinates: [ 0.232711400000000, 0.369937720000000, 0.175788140000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 83 coordinates: [ 0.278119800000000, 0.598491560000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 84 coordinates: [ 0.000000000000000, 0.824648630000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 85 coordinates: [ 0.285296010000000, 0.500000000000000, 0.248564560000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 86 coordinates: [ 0.278119800000000, 0.401508440000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 87 coordinates: [ 0.090725980000000, 0.102559630000000, 0.252690460000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 88 coordinates: [ 0.090725980000000, 0.897440370000000, 0.747309540000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 89 coordinates: [ 0.909601350000000, 0.679544310000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 90 coordinates: [ 0.909274020000000, 0.102559630000000, 0.252690460000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.175351370000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 92 coordinates: [ 0.000000000000000, 0.779078550000000, 0.175355500000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 93 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 94 coordinates: [ 0.721880200000000, 0.401508440000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 95 coordinates: [ 0.232711400000000, 0.630062280000000, 0.824211860000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 96 coordinates: [ 0.909601350000000, 0.320455690000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.220921450000000, 0.175355500000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 98 coordinates: [ 0.000000000000000, 0.779078550000000, 0.824644500000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 99 coordinates: [ 0.090398650000000, 0.679544310000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 100 coordinates: [ 0.714703990000000, 0.500000000000000, 0.248564560000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 101 coordinates: [ 0.767288600000000, 0.369937720000000, 0.824211860000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 102 coordinates: [ 0.714703990000000, 0.500000000000000, 0.751435440000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 103 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 104 coordinates: [ 0.090725980000000, 0.897440370000000, 0.252690460000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 105 coordinates: [ 0.090398650000000, 0.320455690000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 106 coordinates: [ 0.767288600000000, 0.630062280000000, 0.824211860000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 107 coordinates: [ 0.767288600000000, 0.369937720000000, 0.175788140000000 ] mass: 15.999400 reduced_to: 71 - 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