# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/de273d88-da31-44d6-866c-9a303913f8be/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 LiSiBiO4 / Pna2_1 (33) / materials id 757874](https://mdr.nims.go.jp/datasets/72b2e54e-8f6f-46a9-9d96-04f1efd3c9bb) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.747955380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.380845080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.922803420000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.031048260000000, 0.437944420000000, 0.730388540000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.154512750000000, 0.857924570000000, 0.236795880000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.345487250000000, 0.357924570000000, 0.736795880000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.468951740000000, 0.937944420000000, 0.230388540000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.531048260000000, 0.062055580000000, 0.730388540000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.654512750000000, 0.642075430000000, 0.236795880000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.845487250000000, 0.142075430000000, 0.736795880000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.968951740000000, 0.562055580000000, 0.230388540000000 ] mass: 6.941000 - symbol: Si # 9 coordinates: [ 0.256601200000000, 0.182231240000000, 0.717131040000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.243513390000000, 0.435724930000000, 0.221544080000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.256486610000000, 0.935724930000000, 0.721544080000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.243398800000000, 0.682231240000000, 0.217131040000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.756601200000000, 0.317768760000000, 0.717131040000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.743513390000000, 0.064275070000000, 0.221544080000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.756486610000000, 0.564275070000000, 0.721544080000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.743398800000000, 0.817768760000000, 0.217131040000000 ] mass: 28.085500 - symbol: Bi # 17 coordinates: [ 0.040645020000000, 0.272198300000000, 0.284806220000000 ] mass: 208.980400 - symbol: Bi # 18 coordinates: [ 0.187203660000000, 0.051699350000000, 0.293109470000000 ] mass: 208.980400 - symbol: Bi # 19 coordinates: [ 0.312796340000000, 0.551699350000000, 0.793109470000000 ] mass: 208.980400 - 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symbol: O # 54 coordinates: [ 0.927764520000000, 0.035474100000000, 0.081888740000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.894732950000000, 0.511132500000000, 0.568258730000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.914282060000000, 0.861051890000000, 0.101615780000000 ] mass: 15.999400 reduced_to: 56supercell: lattice: - [ 7.747955380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.380845080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.845606840000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.031048260000000, 0.437944420000000, 0.365194270000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.031048260000000, 0.437944420000000, 0.865194270000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.154512750000000, 0.857924570000000, 0.118397940000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.154512750000000, 0.857924570000000, 0.618397940000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.345487250000000, 0.357924570000000, 0.368397940000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.345487250000000, 0.357924570000000, 0.868397940000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.468951740000000, 0.937944420000000, 0.115194270000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.468951740000000, 0.937944420000000, 0.615194270000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.531048260000000, 0.062055580000000, 0.365194270000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.531048260000000, 0.062055580000000, 0.865194270000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.654512750000000, 0.642075430000000, 0.118397940000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.654512750000000, 0.642075430000000, 0.618397940000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.845487250000000, 0.142075430000000, 0.368397940000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.845487250000000, 0.142075430000000, 0.868397940000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.968951740000000, 0.562055580000000, 0.115194270000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.968951740000000, 0.562055580000000, 0.615194270000000 ] mass: 6.941000 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.256601200000000, 0.182231240000000, 0.358565520000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.256601200000000, 0.182231240000000, 0.858565520000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.243513390000000, 0.435724930000000, 0.110772040000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.243513390000000, 0.435724930000000, 0.610772040000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.256486610000000, 0.935724930000000, 0.360772040000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.256486610000000, 0.935724930000000, 0.860772040000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.243398800000000, 0.682231240000000, 0.108565520000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.243398800000000, 0.682231240000000, 0.608565520000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.756601200000000, 0.317768760000000, 0.358565520000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.756601200000000, 0.317768760000000, 0.858565520000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.743513390000000, 0.064275070000000, 0.110772040000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.743513390000000, 0.064275070000000, 0.610772040000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.756486610000000, 0.564275070000000, 0.360772040000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.756486610000000, 0.564275070000000, 0.860772040000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.743398800000000, 0.817768760000000, 0.108565520000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.743398800000000, 0.817768760000000, 0.608565520000000 ] mass: 28.085500 reduced_to: 31 - symbol: Bi # 33 coordinates: [ 0.040645020000000, 0.272198300000000, 0.142403110000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 34 coordinates: [ 0.040645020000000, 0.272198300000000, 0.642403110000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 35 coordinates: [ 0.187203660000000, 0.051699350000000, 0.146554735000000 ] mass: 208.980400 reduced_to: 35 - symbol: Bi # 36 coordinates: [ 0.187203660000000, 0.051699350000000, 0.646554735000000 ] mass: 208.980400 reduced_to: 35 - symbol: Bi # 37 coordinates: [ 0.312796340000000, 0.551699350000000, 0.396554735000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 38 coordinates: [ 0.312796340000000, 0.551699350000000, 0.896554735000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 39 coordinates: [ 0.459354980000000, 0.772198300000000, 0.392403110000000 ] mass: 208.980400 reduced_to: 39 - symbol: Bi # 40 coordinates: [ 0.459354980000000, 0.772198300000000, 0.892403110000000 ] mass: 208.980400 reduced_to: 39 - symbol: Bi # 41 coordinates: [ 0.540645020000000, 0.227801700000000, 0.142403110000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 42 coordinates: [ 0.540645020000000, 0.227801700000000, 0.642403110000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 43 coordinates: [ 0.687203660000000, 0.448300650000000, 0.146554735000000 ] mass: 208.980400 reduced_to: 43 - symbol: Bi # 44 coordinates: [ 0.687203660000000, 0.448300650000000, 0.646554735000000 ] mass: 208.980400 reduced_to: 43 - symbol: Bi # 45 coordinates: [ 0.812796340000000, 0.948300650000000, 0.396554735000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 46 coordinates: [ 0.812796340000000, 0.948300650000000, 0.896554735000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 47 coordinates: [ 0.959354980000000, 0.727801700000000, 0.392403110000000 ] mass: 208.980400 reduced_to: 47 - symbol: Bi # 48 coordinates: [ 0.959354980000000, 0.727801700000000, 0.892403110000000 ] mass: 208.980400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.085717940000000, 0.138948110000000, 0.300807890000000 ] mass: 15.999400 reduced_to: 49 - 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