# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6ee878f-4b1c-42f0-973e-41f69d072e6a/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 / Pm-3n (223) / materials id 639512](https://mdr.nims.go.jp/datasets/c0c68357-e28e-43ab-8a6b-915532b082ad) ## 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: "Pm-3n" number: 223 Hall_symbol: "-P 4n 2 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.706926140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.706926140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.706926140000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.310175770000000, 0.112480500000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.387519500000000, 0.810175770000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.612480500000000, 0.189824230000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.612480500000000, 0.810175770000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.387519500000000, 0.810175770000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.189824230000000, 0.500000000000000, 0.612480500000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.810175770000000, 0.500000000000000, 0.612480500000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.112480500000000, 0.000000000000000, 0.310175770000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.310175770000000, 0.112480500000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.689824230000000, 0.887519500000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.112480500000000, 0.000000000000000, 0.689824230000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.689824230000000, 0.112480500000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.887519500000000, 0.000000000000000, 0.310175770000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.887519500000000, 0.000000000000000, 0.689824230000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.310175770000000, 0.887519500000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.689824230000000, 0.887519500000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.310175770000000, 0.887519500000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.689824230000000, 0.112480500000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.810175770000000, 0.500000000000000, 0.387519500000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.189824230000000, 0.500000000000000, 0.387519500000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.612480500000000, 0.189824230000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.387519500000000, 0.189824230000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.500000000000000, 0.612480500000000, 0.810175770000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.500000000000000, 0.387519500000000, 0.189824230000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.181968980000000, 0.181968980000000, 0.181968980000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.681968980000000, 0.318031020000000, 0.681968980000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.681968980000000, 0.681968980000000, 0.318031020000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.318031020000000, 0.681968980000000, 0.681968980000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.818031020000000, 0.818031020000000, 0.181968980000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.181968980000000, 0.818031020000000, 0.818031020000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.818031020000000, 0.181968980000000, 0.818031020000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.318031020000000, 0.318031020000000, 0.318031020000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.818031020000000, 0.818031020000000, 0.818031020000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.318031020000000, 0.681968980000000, 0.318031020000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.318031020000000, 0.318031020000000, 0.681968980000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.681968980000000, 0.318031020000000, 0.318031020000000 ] mass: 28.085500 - symbol: Si # 37 coordinates: [ 0.181968980000000, 0.181968980000000, 0.818031020000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.818031020000000, 0.181968980000000, 0.181968980000000 ] mass: 28.085500 - symbol: Si # 39 coordinates: [ 0.181968980000000, 0.818031020000000, 0.181968980000000 ] mass: 28.085500 - symbol: Si # 40 coordinates: [ 0.681968980000000, 0.681968980000000, 0.681968980000000 ] mass: 28.085500 - symbol: Si # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 44 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 45 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.346275690000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.846275690000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.500000000000000, 0.500000000000000, 0.153724310000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.846275690000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.153724310000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.846275690000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.346275690000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.346275690000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.653724310000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.653724310000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.653724310000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.153724310000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.097020600000000, 0.246491490000000, 0.132348520000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.597020600000000, 0.367651480000000, 0.746491490000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.597020600000000, 0.632348520000000, 0.253508510000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.632348520000000, 0.746491490000000, 0.402979400000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.367651480000000, 0.746491490000000, 0.597020600000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.253508510000000, 0.597020600000000, 0.632348520000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.746491490000000, 0.402979400000000, 0.632348520000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.132348520000000, 0.097020600000000, 0.246491490000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.246491490000000, 0.132348520000000, 0.097020600000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.753508510000000, 0.867651480000000, 0.097020600000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.132348520000000, 0.902979400000000, 0.753508510000000 ] mass: 15.999400 - 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symbol: O # 120 coordinates: [ 0.817720710000000, 0.000000000000000, 0.595709010000000 ] mass: 15.999400 - symbol: O # 121 coordinates: [ 0.404290990000000, 0.817720710000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 122 coordinates: [ 0.000000000000000, 0.595709010000000, 0.817720710000000 ] mass: 15.999400 - symbol: O # 123 coordinates: [ 0.000000000000000, 0.404290990000000, 0.817720710000000 ] mass: 15.999400 - symbol: O # 124 coordinates: [ 0.000000000000000, 0.595709010000000, 0.182279290000000 ] mass: 15.999400 - symbol: O # 125 coordinates: [ 0.904290990000000, 0.500000000000000, 0.317720700000000 ] mass: 15.999400 - symbol: O # 126 coordinates: [ 0.095709010000000, 0.500000000000000, 0.317720700000000 ] mass: 15.999400 - symbol: O # 127 coordinates: [ 0.682279300000000, 0.095709010000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 128 coordinates: [ 0.317720700000000, 0.095709010000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 129 coordinates: [ 0.500000000000000, 0.682279300000000, 0.904290990000000 ] mass: 15.999400 - symbol: O # 130 coordinates: [ 0.500000000000000, 0.317720700000000, 0.095709010000000 ] mass: 15.999400 - symbol: O # 131 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 132 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 133 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 134 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 135 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 136 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 137 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 138 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.072955817357312, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.072955817357312, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.072955817357312 ] # c*unit_cell: lattice: - [ 13.706926140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.706926140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.706926140000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.310175770000000, 0.112480500000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.387519500000000, 0.810175770000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.612480500000000, 0.189824230000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.612480500000000, 0.810175770000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.387519500000000, 0.810175770000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.189824230000000, 0.500000000000000, 0.612480500000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.810175770000000, 0.500000000000000, 0.612480500000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.112480500000000, 0.000000000000000, 0.310175770000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.310175770000000, 0.112480500000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.689824230000000, 0.887519500000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.112480500000000, 0.000000000000000, 0.689824230000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.689824230000000, 0.112480500000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.887519500000000, 0.000000000000000, 0.310175770000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.887519500000000, 0.000000000000000, 0.689824230000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.310175770000000, 0.887519500000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.689824230000000, 0.887519500000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.310175770000000, 0.887519500000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.689824230000000, 0.112480500000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.810175770000000, 0.500000000000000, 0.387519500000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.189824230000000, 0.500000000000000, 0.387519500000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.612480500000000, 0.189824230000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.387519500000000, 0.189824230000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.500000000000000, 0.612480500000000, 0.810175770000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.500000000000000, 0.387519500000000, 0.189824230000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.181968980000000, 0.181968980000000, 0.181968980000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.681968980000000, 0.318031020000000, 0.681968980000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.681968980000000, 0.681968980000000, 0.318031020000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.318031020000000, 0.681968980000000, 0.681968980000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.818031020000000, 0.818031020000000, 0.181968980000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.181968980000000, 0.818031020000000, 0.818031020000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.818031020000000, 0.181968980000000, 0.818031020000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.318031020000000, 0.318031020000000, 0.318031020000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.818031020000000, 0.818031020000000, 0.818031020000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.318031020000000, 0.681968980000000, 0.318031020000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.318031020000000, 0.318031020000000, 0.681968980000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.681968980000000, 0.318031020000000, 0.318031020000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.181968980000000, 0.181968980000000, 0.818031020000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.818031020000000, 0.181968980000000, 0.181968980000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.181968980000000, 0.818031020000000, 0.181968980000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.681968980000000, 0.681968980000000, 0.681968980000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 42 - 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