# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71e04598-8ed0-4f89-add5-b7f0798a1c96/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 MgIn2O4 / Imma (74) / materials id 676338](https://mdr.nims.go.jp/datasets/d0a98325-3469-49f9-9c13-47ae2e6fa336) ## 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: "Imma" number: 74 Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Mg # 15 coordinates: [ 0.125000000000000, 0.625000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 16 coordinates: [ 0.625000000000000, 0.625000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: In # 17 coordinates: [ 0.250000000000000, 0.375000000000000, 0.131718660000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 18 coordinates: [ 0.750000000000000, 0.375000000000000, 0.131718660000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 19 coordinates: [ 0.250000000000000, 0.875000000000000, 0.131718660000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 20 coordinates: [ 0.750000000000000, 0.875000000000000, 0.131718660000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 21 coordinates: [ 0.000000000000000, 0.375000000000000, 0.368281340000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 22 coordinates: [ 0.500000000000000, 0.375000000000000, 0.368281340000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 23 coordinates: [ 0.000000000000000, 0.875000000000000, 0.368281340000000 ] mass: 114.818000 reduced_to: 21 - 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symbol: O # 96 coordinates: [ 0.631884300000000, 0.625000000000000, 0.488065550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 97 coordinates: [ 0.118115700000000, 0.125000000000000, 0.011934450000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.618115700000000, 0.125000000000000, 0.011934450000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 99 coordinates: [ 0.118115700000000, 0.625000000000000, 0.011934450000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 100 coordinates: [ 0.618115700000000, 0.625000000000000, 0.011934450000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 101 coordinates: [ 0.368115700000000, 0.125000000000000, 0.488065550000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 102 coordinates: [ 0.868115700000000, 0.125000000000000, 0.488065550000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 103 coordinates: [ 0.368115700000000, 0.625000000000000, 0.488065550000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 104 coordinates: [ 0.868115700000000, 0.625000000000000, 0.488065550000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 105 coordinates: [ 0.250000000000000, 0.012364705000000, 0.257191010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.750000000000000, 0.012364705000000, 0.257191010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.250000000000000, 0.512364705000000, 0.257191010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.750000000000000, 0.512364705000000, 0.257191010000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.250000000000000, 0.237635295000000, 0.257191010000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 110 coordinates: [ 0.750000000000000, 0.237635295000000, 0.257191010000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 111 coordinates: [ 0.250000000000000, 0.737635295000000, 0.257191010000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 112 coordinates: [ 0.750000000000000, 0.737635295000000, 0.257191010000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Mg) - [ 2.044696380000000, -0.000000000000000, -0.131782460000000 ] - [ -0.000000000000000, 2.307624280000000, -0.000000000000000 ] - [ -0.188110070000000, -0.000000000000000, 2.156875530000000 ]- # 2 (Mg) - [ 2.044696380000000, -0.000000000000000, 0.131782460000000 ] - [ -0.000000000000000, 2.307624280000000, 0.000000000000000 ] - [ 0.188110070000000, 0.000000000000000, 2.156875530000000 ]- # 3 (In) - [ 3.286310860000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.825655530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.084683890000000 ]- # 4 (In) - [ 3.286310860000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.825655530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.084683890000000 ]- # 5 (In) - [ 2.972497460000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.323362160000000, -0.263801870000000 ] - [ -0.000000000000000, -0.259344910000000, 3.127261900000000 ]- # 6 (In) - [ 2.972497460000000, -0.000000000000000, -0.000000000000000 ] - 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