# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d24240a0-349a-4720-b8f7-a1dcf9c3802d/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 LiIn(SiO3)2 / C2/c (15) / materials id 6240](https://mdr.nims.go.jp/datasets/15a6d4b5-be42-47f5-8c5b-c862df93a685) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"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, 2 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.039555670000000, 0.205158930000000, 0.663992900000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.794841070000000, 0.960444330000000, 0.836007100000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.205158930000000, 0.039555670000000, 0.163992900000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.382563290000000, 0.870450010000000, 0.627768760000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.129549990000000, 0.617436710000000, 0.872231240000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.870450010000000, 0.382563290000000, 0.127768760000000 ] mass: 15.999400 - symbol: Si # 15 coordinates: [ 0.612331190000000, 0.782223890000000, 0.719854220000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.387668810000000, 0.217776110000000, 0.280145780000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.782223890000000, 0.612331190000000, 0.219854220000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.217776110000000, 0.387668810000000, 0.780145780000000 ] mass: 28.085500 - symbol: In # 19 coordinates: [ 0.108055340000000, 0.891944660000000, 0.750000000000000 ] mass: 114.818000 - symbol: In # 20 coordinates: [ 0.891944660000000, 0.108055340000000, 0.250000000000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.101945561567820, -0.109726712345970, 0.038277879945348 ] # a* - [ 0.101945561567820, 0.109726712345970, 0.038277879945348 ] # b* - [ -0.000314886078725, 0.000000000000000, 0.197485454341357 ] # c*unit_cell: lattice: - [ 9.803287740000000, 0.000000000000000, 0.015631120000000 ] # a - [ 0.000000000000000, 9.113551100000000, 0.000000000000000 ] # b - [ -1.900135240000000, 0.000000000000000, 5.060634350000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.741642030000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.258357970000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.241642030000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - 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symbol: Si # 31 coordinates: [ 0.697277540000000, 0.915053650000000, 0.219854220000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.302722460000000, 0.084946350000000, 0.780145780000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.197277540000000, 0.584946350000000, 0.719854220000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 34 coordinates: [ 0.802722460000000, 0.415053650000000, 0.280145780000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 35 coordinates: [ 0.197277540000000, 0.415053650000000, 0.219854220000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 36 coordinates: [ 0.802722460000000, 0.584946350000000, 0.780145780000000 ] mass: 28.085500 reduced_to: 32 - symbol: In # 37 coordinates: [ 0.500000000000000, 0.391944660000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 38 coordinates: [ 0.500000000000000, 0.608055340000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 38 - symbol: In # 39 coordinates: [ 0.000000000000000, 0.891944660000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 40 coordinates: [ 0.000000000000000, 0.108055340000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 38supercell: lattice: - [ 9.803287740000000, 0.000000000000000, 0.015631120000000 ] # a - [ 0.000000000000000, 9.113551100000000, 0.000000000000000 ] # b - [ -3.800270480000000, 0.000000000000000, 10.121268700000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.741642030000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.741642030000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.258357970000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.258357970000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.241642030000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.241642030000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.758357970000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.758357970000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: O # 9 coordinates: [ 0.354867760000000, 0.021356680000000, 0.271298215000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.354867760000000, 0.021356680000000, 0.771298215000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.354867760000000, 0.978643320000000, 0.021298215000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.354867760000000, 0.978643320000000, 0.521298215000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.645132240000000, 0.978643320000000, 0.228701785000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.645132240000000, 0.978643320000000, 0.728701785000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.645132240000000, 0.021356680000000, 0.478701785000000 ] mass: 15.999400 reduced_to: 15 - 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