# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/05dc28f9-1181-42d4-af89-65ab35bc3f88/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 / P6_522 (179) / materials id 554243](https://mdr.nims.go.jp/datasets/d4cfc2bc-895d-4754-b6ae-551843fd252d) ## 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: "P6_522" number: 179 Hall_symbol: "P 65 2 (0 0 1)"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.332510500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.666255250000000, 6.350140370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.046965970000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.766858780000000, 0.533717570000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.233141220000000, 0.466282430000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.766858780000000, 0.233141220000000, 0.583333330000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.533717570000000, 0.766858780000000, 0.416666670000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.233141220000000, 0.766858780000000, 0.083333330000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.466282430000000, 0.233141220000000, 0.916666670000000 ] mass: 28.085500 - symbol: O # 7 coordinates: [ 0.224876010000000, 0.612438000000000, 0.916666670000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.316630930000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.387562000000000, 0.775123990000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.683369070000000, 0.166666670000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.316630930000000, 0.666666670000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.387562000000000, 0.612438000000000, 0.583333330000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.612438000000000, 0.224876010000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.316630930000000, 0.316630930000000, 0.833333330000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.683369070000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.612438000000000, 0.387562000000000, 0.083333330000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.775123990000000, 0.387562000000000, 0.416666670000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.683369070000000, 0.683369070000000, 0.333333330000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.136378938700463, 0.078738416927310, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.157476833854619, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.141905041723935 ] # c*unit_cell: lattice: - [ 7.332510500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.666255250000000, 6.350140370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.046965970000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.766858780000000, 0.533717570000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.233141220000000, 0.466282430000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.766858780000000, 0.233141220000000, 0.583333330000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.533717570000000, 0.766858780000000, 0.416666670000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.233141220000000, 0.766858780000000, 0.083333330000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.466282430000000, 0.233141220000000, 0.916666670000000 ] mass: 28.085500 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.224876010000000, 0.612438000000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.316630930000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.387562000000000, 0.775123990000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.683369070000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.316630930000000, 0.666666670000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.387562000000000, 0.612438000000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.612438000000000, 0.224876010000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.316630930000000, 0.316630930000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.683369070000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.612438000000000, 0.387562000000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.775123990000000, 0.387562000000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.683369070000000, 0.683369070000000, 0.333333330000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 14.665020999999999, 0.000000000000000, 0.000000000000000 ] # a - [ -7.332510500000000, 12.700280740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.093931939999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.383429390000000, 0.266858785000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.883429390000000, 0.266858785000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.383429390000000, 0.766858785000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.883429390000000, 0.766858785000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.383429390000000, 0.266858785000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.883429390000000, 0.266858785000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.383429390000000, 0.766858785000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.883429390000000, 0.766858785000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.116570610000000, 0.233141215000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.616570610000000, 0.233141215000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.116570610000000, 0.733141215000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.616570610000000, 0.733141215000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.116570610000000, 0.233141215000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.616570610000000, 0.233141215000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.116570610000000, 0.733141215000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.616570610000000, 0.733141215000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 17 coordinates: [ 0.383429390000000, 0.116570610000000, 0.291666665000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.883429390000000, 0.116570610000000, 0.291666665000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.383429390000000, 0.616570610000000, 0.291666665000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.883429390000000, 0.616570610000000, 0.291666665000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.383429390000000, 0.116570610000000, 0.791666665000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 22 coordinates: [ 0.883429390000000, 0.116570610000000, 0.791666665000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 23 coordinates: [ 0.383429390000000, 0.616570610000000, 0.791666665000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 24 coordinates: [ 0.883429390000000, 0.616570610000000, 0.791666665000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 25 coordinates: [ 0.266858785000000, 0.383429390000000, 0.208333335000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.766858785000000, 0.383429390000000, 0.208333335000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.266858785000000, 0.883429390000000, 0.208333335000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.766858785000000, 0.883429390000000, 0.208333335000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.266858785000000, 0.383429390000000, 0.708333335000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 30 coordinates: [ 0.766858785000000, 0.383429390000000, 0.708333335000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 31 coordinates: [ 0.266858785000000, 0.883429390000000, 0.708333335000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 32 coordinates: [ 0.766858785000000, 0.883429390000000, 0.708333335000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 33 coordinates: [ 0.116570610000000, 0.383429390000000, 0.041666665000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.616570610000000, 0.383429390000000, 0.041666665000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.116570610000000, 0.883429390000000, 0.041666665000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.616570610000000, 0.883429390000000, 0.041666665000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.116570610000000, 0.383429390000000, 0.541666665000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.616570610000000, 0.383429390000000, 0.541666665000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 39 coordinates: [ 0.116570610000000, 0.883429390000000, 0.541666665000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 40 coordinates: [ 0.616570610000000, 0.883429390000000, 0.541666665000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 41 coordinates: [ 0.233141215000000, 0.116570610000000, 0.458333335000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.733141215000000, 0.116570610000000, 0.458333335000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.233141215000000, 0.616570610000000, 0.458333335000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.733141215000000, 0.616570610000000, 0.458333335000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.233141215000000, 0.116570610000000, 0.958333335000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 46 coordinates: [ 0.733141215000000, 0.116570610000000, 0.958333335000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 47 coordinates: [ 0.233141215000000, 0.616570610000000, 0.958333335000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 48 coordinates: [ 0.733141215000000, 0.616570610000000, 0.958333335000000 ] mass: 28.085500 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.112438005000000, 0.306219000000000, 0.458333335000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.612438005000000, 0.306219000000000, 0.458333335000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.112438005000000, 0.806219000000000, 0.458333335000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.612438005000000, 0.806219000000000, 0.458333335000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.112438005000000, 0.306219000000000, 0.958333335000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.612438005000000, 0.306219000000000, 0.958333335000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.112438005000000, 0.806219000000000, 0.958333335000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.612438005000000, 0.806219000000000, 0.958333335000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.158315465000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.658315465000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 57 - 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symbol: O # 86 coordinates: [ 0.500000000000000, 0.158315465000000, 0.833333335000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.658315465000000, 0.833333335000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.658315465000000, 0.833333335000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.193781000000000, 0.306219000000000, 0.291666665000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.693781000000000, 0.306219000000000, 0.291666665000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.193781000000000, 0.806219000000000, 0.291666665000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.693781000000000, 0.806219000000000, 0.291666665000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.193781000000000, 0.306219000000000, 0.791666665000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.693781000000000, 0.306219000000000, 0.791666665000000 ] mass: 15.999400 reduced_to: 89 - 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symbol: O # 113 coordinates: [ 0.341684535000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.841684535000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.341684535000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.841684535000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.341684535000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.841684535000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.341684535000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.841684535000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.306219000000000, 0.193781000000000, 0.041666665000000 ] mass: 15.999400 reduced_to: 121 - 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symbol: O # 131 coordinates: [ 0.387561995000000, 0.693781000000000, 0.208333335000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 132 coordinates: [ 0.887561995000000, 0.693781000000000, 0.208333335000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 133 coordinates: [ 0.387561995000000, 0.193781000000000, 0.708333335000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 134 coordinates: [ 0.887561995000000, 0.193781000000000, 0.708333335000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 135 coordinates: [ 0.387561995000000, 0.693781000000000, 0.708333335000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 136 coordinates: [ 0.887561995000000, 0.693781000000000, 0.708333335000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 137 coordinates: [ 0.341684535000000, 0.341684535000000, 0.166666665000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 138 coordinates: [ 0.841684535000000, 0.341684535000000, 0.166666665000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 139 coordinates: [ 0.341684535000000, 0.841684535000000, 0.166666665000000 ] mass: 15.999400 reduced_to: 137 - 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