# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6a5e0d0d-f217-491b-89c1-63e349d1f8d4/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 / C222_1 (20) / materials id 600049](https://mdr.nims.go.jp/datasets/aab44544-5fa7-4cb1-b20c-461380f975ed) ## 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: "C222_1" number: 20 Hall_symbol: "C 2c 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: - [ 4.397587000000000, -5.766955600000000, 0.000000000000000 ] # a - [ 4.397587000000000, 5.766955600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.385977449999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.873260340000000, 0.664292580000000, 0.209030910000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.664292580000000, 0.873260340000000, 0.790969090000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.335707420000000, 0.126739660000000, 0.290969090000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.126739660000000, 0.335707420000000, 0.709030910000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.910294160000000, 0.663046600000000, 0.873531700000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.663046600000000, 0.910294160000000, 0.126468300000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.336953400000000, 0.089705840000000, 0.626468300000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.089705840000000, 0.336953400000000, 0.373531700000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.939412890000000, 0.231929350000000, 0.863455290000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.231929350000000, 0.939412890000000, 0.136544710000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.768070650000000, 0.060587110000000, 0.636544710000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.060587110000000, 0.768070650000000, 0.363455290000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.769389660000000, 0.230610340000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.230610340000000, 0.769389660000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.968346940000000, 0.968346940000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.031653060000000, 0.031653060000000, 0.500000000000000 ] mass: 28.085500 - symbol: O # 17 coordinates: [ 0.697162370000000, 0.716277070000000, 0.163952410000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.716277070000000, 0.697162370000000, 0.836047590000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.283722930000000, 0.302837630000000, 0.336047590000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.302837630000000, 0.283722930000000, 0.663952410000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.894548620000000, 0.741629280000000, 0.297754940000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.741629280000000, 0.894548620000000, 0.702245060000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.258370720000000, 0.105451380000000, 0.202245060000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.105451380000000, 0.258370720000000, 0.797754940000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.822252350000000, 0.435312190000000, 0.208175180000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.435312190000000, 0.822252350000000, 0.791824820000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.564687810000000, 0.177747650000000, 0.291824820000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.177747650000000, 0.564687810000000, 0.708175180000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.077775490000000, 0.745462210000000, 0.165533330000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.745462210000000, 0.077775490000000, 0.834466670000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.254537790000000, 0.922224510000000, 0.334466670000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.922224510000000, 0.254537790000000, 0.665533330000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.950792390000000, 0.764139530000000, 0.957346030000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.764139530000000, 0.950792390000000, 0.042653970000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.235860470000000, 0.049207610000000, 0.542653970000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.049207610000000, 0.235860470000000, 0.457346030000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.894767290000000, 0.436572750000000, 0.880559900000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.436572750000000, 0.894767290000000, 0.119440100000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.563427250000000, 0.105232710000000, 0.619440100000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.105232710000000, 0.563427250000000, 0.380559900000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.079571060000000, 0.775403220000000, 0.816979020000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.775403220000000, 0.079571060000000, 0.183020980000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.224596780000000, 0.920428940000000, 0.683020980000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.920428940000000, 0.224596780000000, 0.316979020000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.011836700000000, 0.148137220000000, 0.940837100000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.148137220000000, 0.011836700000000, 0.059162900000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.851862780000000, 0.988163300000000, 0.559162900000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.988163300000000, 0.851862780000000, 0.440837100000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.113698717046417, -0.086700858248328, 0.000000000000000 ] # a* - [ 0.113698717046417, 0.086700858248328, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.057517617452104 ] # c*unit_cell: lattice: - [ 8.795173999999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.533911200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.385977449999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.268776460000000, 0.395516120000000, 0.209030910000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.268776460000000, 0.604483880000000, 0.790969090000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.731223540000000, 0.395516120000000, 0.290969090000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.731223540000000, 0.604483880000000, 0.709030910000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.286670380000000, 0.376376220000000, 0.873531700000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.286670380000000, 0.623623780000000, 0.126468300000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.713329620000000, 0.376376220000000, 0.626468300000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.713329620000000, 0.623623780000000, 0.373531700000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.085671120000000, 0.146258230000000, 0.863455290000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.085671120000000, 0.853741770000000, 0.136544710000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.914328880000000, 0.146258230000000, 0.636544710000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.914328880000000, 0.853741770000000, 0.363455290000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.230610340000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.769389660000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.468346940000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.531653060000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.768776460000000, 0.895516120000000, 0.209030910000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.768776460000000, 0.104483880000000, 0.790969090000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 19 coordinates: [ 0.231223540000000, 0.895516120000000, 0.290969090000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 20 coordinates: [ 0.231223540000000, 0.104483880000000, 0.709030910000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 21 coordinates: [ 0.786670380000000, 0.876376220000000, 0.873531700000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 22 coordinates: [ 0.786670380000000, 0.123623780000000, 0.126468300000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 23 coordinates: [ 0.213329620000000, 0.876376220000000, 0.626468300000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 24 coordinates: [ 0.213329620000000, 0.123623780000000, 0.373531700000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 25 coordinates: [ 0.585671120000000, 0.646258230000000, 0.863455290000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 26 coordinates: [ 0.585671120000000, 0.353741770000000, 0.136544710000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 27 coordinates: [ 0.414328880000000, 0.646258230000000, 0.636544710000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 28 coordinates: [ 0.414328880000000, 0.353741770000000, 0.363455290000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 29 coordinates: [ 0.500000000000000, 0.730610340000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 30 coordinates: [ 0.500000000000000, 0.269389660000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 31 coordinates: [ 0.968346940000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 32 coordinates: [ 0.031653060000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: O # 33 coordinates: [ 0.206719720000000, 0.509557350000000, 0.163952410000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.206719720000000, 0.490442650000000, 0.836047590000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.793280280000000, 0.509557350000000, 0.336047590000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.793280280000000, 0.490442650000000, 0.663952410000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.318088950000000, 0.423540330000000, 0.297754940000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.318088950000000, 0.576459670000000, 0.702245060000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.681911050000000, 0.423540330000000, 0.202245060000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.681911050000000, 0.576459670000000, 0.797754940000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.128782270000000, 0.306529920000000, 0.208175180000000 ] mass: 15.999400 reduced_to: 41 - 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symbol: O # 69 coordinates: [ 0.818088950000000, 0.923540330000000, 0.297754940000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.818088950000000, 0.076459670000000, 0.702245060000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 71 coordinates: [ 0.181911050000000, 0.923540330000000, 0.202245060000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 72 coordinates: [ 0.181911050000000, 0.076459670000000, 0.797754940000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 73 coordinates: [ 0.628782270000000, 0.806529920000000, 0.208175180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.628782270000000, 0.193470080000000, 0.791824820000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 75 coordinates: [ 0.371217730000000, 0.806529920000000, 0.291824820000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 76 coordinates: [ 0.371217730000000, 0.193470080000000, 0.708175180000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 77 coordinates: [ 0.411618850000000, 0.333843360000000, 0.165533330000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.411618850000000, 0.666156640000000, 0.834466670000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 79 coordinates: [ 0.588381150000000, 0.333843360000000, 0.334466670000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 80 coordinates: [ 0.588381150000000, 0.666156640000000, 0.665533330000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 81 coordinates: [ 0.857465960000000, 0.906673570000000, 0.957346030000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.857465960000000, 0.093326430000000, 0.042653970000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 83 coordinates: [ 0.142534040000000, 0.906673570000000, 0.542653970000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 84 coordinates: [ 0.142534040000000, 0.093326430000000, 0.457346030000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 85 coordinates: [ 0.665670020000000, 0.770902730000000, 0.880559900000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.665670020000000, 0.229097270000000, 0.119440100000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 87 coordinates: [ 0.334329980000000, 0.770902730000000, 0.619440100000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 88 coordinates: [ 0.334329980000000, 0.229097270000000, 0.380559900000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 89 coordinates: [ 0.427487140000000, 0.347916080000000, 0.816979020000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.427487140000000, 0.652083920000000, 0.183020980000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 91 coordinates: [ 0.572512860000000, 0.347916080000000, 0.683020980000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 92 coordinates: [ 0.572512860000000, 0.652083920000000, 0.316979020000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 93 coordinates: [ 0.079986960000000, 0.068150260000000, 0.940837100000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.079986960000000, 0.931849740000000, 0.059162900000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 95 coordinates: [ 0.920013040000000, 0.068150260000000, 0.559162900000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 96 coordinates: [ 0.920013040000000, 0.931849740000000, 0.440837100000000 ] mass: 15.999400 reduced_to: 64supercell: lattice: - [ 8.795173999999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.533911200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.385977449999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.268776460000000, 0.395516120000000, 0.209030910000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.268776460000000, 0.604483880000000, 0.790969090000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.731223540000000, 0.395516120000000, 0.290969090000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.731223540000000, 0.604483880000000, 0.709030910000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.286670380000000, 0.376376220000000, 0.873531700000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.286670380000000, 0.623623780000000, 0.126468300000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.713329620000000, 0.376376220000000, 0.626468300000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.713329620000000, 0.623623780000000, 0.373531700000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.085671120000000, 0.146258230000000, 0.863455290000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.085671120000000, 0.853741770000000, 0.136544710000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.914328880000000, 0.146258230000000, 0.636544710000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.914328880000000, 0.853741770000000, 0.363455290000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.230610340000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.769389660000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.468346940000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 15 - 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