# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/393e3724-534f-482b-9478-da55b44a20a7/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 / R32 (155) / materials id 546546](https://mdr.nims.go.jp/datasets/749de88f-7a09-4d05-b9d8-f6d03b8b6add) ## 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: "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: - 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symbol: Si # 9 coordinates: [ 0.285038230000000, 0.499999990000002, 0.714961770000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.124953181604767, 0.072141753050428, 0.126981690709378 ] # a* - [ -0.124953181604767, 0.072141753050428, 0.126981690709378 ] # b* - [ 0.000000000000000, -0.144283506100856, 0.126981690709378 ] # c*unit_cell: lattice: - [ 8.002997499999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.001498750000000, 6.930799140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.875151090000000 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.142434070000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.475767400000000, 0.333333330000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.857565930000000, 0.524232600000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.667168580000000, 0.666666670000000, 0.666666670000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.999498080000000, 0.332831420000000, 0.666666670000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.333835250000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.333333330000000, 0.475767400000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.142434070000000, 0.666666670000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 9 coordinates: [ 0.524232600000000, 0.857565930000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 10 coordinates: [ 0.333835250000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 11 coordinates: [ 0.666164750000000, 0.666164750000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 12 coordinates: [ 0.666666670000000, 0.667168580000000, 0.333333330000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.809100740000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Si # 23 coordinates: [ 0.548295100000000, 0.666666670000000, 0.166666670000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 24 coordinates: [ 0.118371560000000, 0.451704900000000, 0.166666670000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.214961770000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 26 coordinates: [ 0.214961770000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 27 coordinates: [ 0.785038230000000, 0.785038230000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 21supercell: lattice: - [ 8.002997499999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.001498750000000, 6.930799140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.750302180000000 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.142434070000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.142434070000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.475767400000000, 0.333333330000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.475767400000000, 0.333333330000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.857565930000000, 0.524232600000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.857565930000000, 0.524232600000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.667168580000000, 0.666666670000000, 0.333333335000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.667168580000000, 0.666666670000000, 0.833333335000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.999498080000000, 0.332831420000000, 0.333333335000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.999498080000000, 0.332831420000000, 0.833333335000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.333835250000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - 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symbol: O # 30 coordinates: [ 0.190899260000000, 0.190899260000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 31 coordinates: [ 0.000501920000000, 0.333333330000000, 0.166666665000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.000501920000000, 0.333333330000000, 0.666666665000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 33 coordinates: [ 0.332831420000000, 0.999498080000000, 0.166666665000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.332831420000000, 0.999498080000000, 0.666666665000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 35 coordinates: [ 0.333333330000000, 0.000501920000000, 0.333333335000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 36 coordinates: [ 0.333333330000000, 0.000501920000000, 0.833333335000000 ] mass: 15.999400 reduced_to: 11 - symbol: Si # 37 coordinates: [ 0.666666670000000, 0.548295100000000, 0.416666665000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.666666670000000, 0.548295100000000, 0.916666665000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.881628440000000, 0.333333330000000, 0.416666665000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.881628440000000, 0.333333330000000, 0.916666665000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 41 coordinates: [ 0.451704900000000, 0.118371560000000, 0.416666665000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.451704900000000, 0.118371560000000, 0.916666665000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.333333330000000, 0.881628440000000, 0.083333335000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 44 coordinates: [ 0.333333330000000, 0.881628440000000, 0.583333335000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 45 coordinates: [ 0.548295100000000, 0.666666670000000, 0.083333335000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 46 coordinates: [ 0.548295100000000, 0.666666670000000, 0.583333335000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 47 coordinates: [ 0.118371560000000, 0.451704900000000, 0.083333335000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 48 coordinates: [ 0.118371560000000, 0.451704900000000, 0.583333335000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 49 coordinates: [ 0.000000000000000, 0.214961770000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 50 coordinates: [ 0.000000000000000, 0.214961770000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 51 coordinates: [ 0.214961770000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 52 coordinates: [ 0.214961770000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 53 coordinates: [ 0.785038230000000, 0.785038230000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 54 coordinates: [ 0.785038230000000, 0.785038230000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 41born_effective_charge:- # 1 (O) - [ -2.112793840000000, -0.568454820000000, 0.001919270000000 ] - [ -0.568454820000000, -1.456398750000000, 0.001108090000000 ] - [ 0.083526120000000, 0.048223830000000, -0.971214700000000 ]- # 2 (O) - [ -1.128201207476289, -0.000000001546428, -0.000000000910518 ] - [ -0.000000001312945, -2.440991382523711, -0.002216181577063 ] - [ 0.000000001856359, -0.096447656784692, -0.971214700000000 ]- # 3 (O) - [ -2.112793837523711, 0.568454821196204, -0.001919269089482 ] - [ 0.568454821663170, -1.456398752476290, 0.001108091577063 ] - [ -0.083526121856356, 0.048223826784690, -0.971214700000000 ]- # 4 (O) - [ -0.976055850000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.607501500000000, 1.020864060000000 ] - [ -0.000000000000000, 0.909493510000000, -2.354454870000000 ]- # 5 (O) - [ -1.449640087499997, 0.273423986948436, 0.884094209588958 ] - [ 0.273423987060739, -1.133917262500000, -0.510432030000000 ] - [ 0.787644484398829, -0.454746755000001, -2.354454870000003 ]- # 6 (O) - [ -1.449640087500001, -0.273423986948434, -0.884094209588959 ] - [ -0.273423987060741, -1.133917262499999, -0.510432030000000 ] - 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