# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/df66e9e1-f84d-4aa1-9f05-78f735bcb192/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 Rb3InO3 / P2_1/c (14) / materials id 761025](https://mdr.nims.go.jp/datasets/79f3c694-2d3b-4822-b7b3-ac5fc005bb18) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.048362690000000, 0.000000000000000, -0.009667710000000 ] # a - [ 0.000000000000000, 6.924642020000000, 0.000000000000000 ] # b - 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symbol: O # 112 coordinates: [ 0.542165150000000, 0.630280665000000, 0.928435290000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Rb) - [ 1.222536510000000, 0.038997350000000, -0.022334450000000 ] - [ 0.058302850000000, 1.261514980000000, 0.034614530000000 ] - [ -0.028142680000000, -0.062975980000000, 1.143886600000000 ]- # 2 (Rb) - [ 1.184673640000000, -0.013191800000000, -0.072935360000000 ] - [ -0.020455870000000, 1.059373650000000, 0.117910470000000 ] - [ -0.023178740000000, 0.116675980000000, 1.201947630000000 ]- # 3 (Rb) - [ 1.017483590000000, -0.005048530000000, 0.129325820000000 ] - [ 0.026503390000000, 1.313049290000000, 0.028156890000000 ] - [ 0.121019130000000, -0.019947840000000, 1.202419460000000 ]- # 4 (Rb) - [ 1.017483590000000, 0.005048530000000, 0.129325820000000 ] - [ -0.026503390000000, 1.313049290000000, -0.028156890000000 ] - [ 0.121019130000000, 0.019947840000000, 1.202419460000000 ]- # 5 (Rb) - [ 1.184673640000000, 0.013191800000000, -0.072935360000000 ] - [ 0.020455870000000, 1.059373650000000, -0.117910470000000 ] - [ -0.023178740000000, -0.116675980000000, 1.201947630000000 ]- # 6 (Rb) - [ 1.222536510000000, -0.038997350000000, -0.022334450000000 ] - [ -0.058302850000000, 1.261514980000000, -0.034614530000000 ] - [ -0.028142680000000, 0.062975980000000, 1.143886600000000 ]- # 7 (Rb) - [ 1.222536510000000, -0.038997350000000, -0.022334450000000 ] - [ -0.058302850000000, 1.261514980000000, -0.034614530000000 ] - [ -0.028142680000000, 0.062975980000000, 1.143886600000000 ]- # 8 (Rb) - [ 1.184673640000000, 0.013191800000000, -0.072935360000000 ] - [ 0.020455870000000, 1.059373650000000, -0.117910470000000 ] - [ -0.023178740000000, -0.116675980000000, 1.201947630000000 ]- # 9 (Rb) - [ 1.017483590000000, 0.005048530000000, 0.129325820000000 ] - [ -0.026503390000000, 1.313049290000000, -0.028156890000000 ] - [ 0.121019130000000, 0.019947840000000, 1.202419460000000 ]- # 10 (Rb) - [ 1.017483590000000, -0.005048530000000, 0.129325820000000 ] - [ 0.026503390000000, 1.313049290000000, 0.028156890000000 ] - [ 0.121019130000000, -0.019947840000000, 1.202419460000000 ]- # 11 (Rb) - [ 1.184673640000000, -0.013191800000000, -0.072935360000000 ] - [ -0.020455870000000, 1.059373650000000, 0.117910470000000 ] - [ -0.023178740000000, 0.116675980000000, 1.201947630000000 ]- # 12 (Rb) - [ 1.222536510000000, 0.038997350000000, -0.022334450000000 ] - [ 0.058302850000000, 1.261514980000000, 0.034614530000000 ] - [ -0.028142680000000, -0.062975980000000, 1.143886600000000 ]- # 13 (In) - [ 2.378476470000000, -0.325880950000000, -0.000596740000000 ] - [ -0.336121200000000, 1.913462560000000, -0.489347590000000 ] - [ 0.003684960000000, -0.570878890000000, 2.404591810000000 ]- # 14 (In) - [ 2.378476470000000, 0.325880950000000, -0.000596740000000 ] - [ 0.336121200000000, 1.913462560000000, 0.489347590000000 ] - [ 0.003684960000000, 0.570878890000000, 2.404591810000000 ]- # 15 (In) - [ 2.378476470000000, 0.325880950000000, -0.000596740000000 ] - [ 0.336121200000000, 1.913462560000000, 0.489347590000000 ] - [ 0.003684960000000, 0.570878890000000, 2.404591810000000 ]- # 16 (In) - [ 2.378476470000000, -0.325880950000000, -0.000596740000000 ] - [ -0.336121200000000, 1.913462560000000, -0.489347590000000 ] - [ 0.003684960000000, -0.570878890000000, 2.404591810000000 ]- # 17 (O) - [ -2.260599480000000, 0.322162700000000, 0.082056120000000 ] - [ 0.335846370000000, -1.851114480000000, 0.011161070000000 ] - [ 0.041406140000000, 0.154470410000000, -1.655378890000000 ]- # 18 (O) - [ -1.724928680000000, -0.089570010000000, -0.311109270000000 ] - [ -0.116530260000000, -2.082973470000000, 0.061790240000000 ] - [ -0.320685420000000, 0.081803600000000, -1.976186450000000 ]- # 19 (O) - [ -1.817642060000000, 0.079057750000000, 0.195593880000000 ] - [ 0.039512430000000, -1.613312550000000, -0.163388450000000 ] - [ 0.205896600000000, -0.256538620000000, -2.321280130000000 ]- # 20 (O) - [ -1.817642060000000, -0.079057750000000, 0.195593880000000 ] - [ -0.039512430000000, -1.613312550000000, 0.163388450000000 ] - [ 0.205896600000000, 0.256538620000000, -2.321280130000000 ]- # 21 (O) - [ -1.724928680000000, 0.089570010000000, -0.311109270000000 ] - [ 0.116530260000000, -2.082973470000000, -0.061790240000000 ] - [ -0.320685420000000, -0.081803600000000, -1.976186450000000 ]- # 22 (O) - [ -2.260599480000000, -0.322162700000000, 0.082056120000000 ] - [ -0.335846370000000, -1.851114480000000, -0.011161070000000 ] - [ 0.041406140000000, -0.154470410000000, -1.655378890000000 ]- # 23 (O) - [ -2.260599480000000, -0.322162700000000, 0.082056120000000 ] - [ -0.335846370000000, -1.851114480000000, -0.011161070000000 ] - [ 0.041406140000000, -0.154470410000000, -1.655378890000000 ]- # 24 (O) - [ -1.724928680000000, 0.089570010000000, -0.311109270000000 ] - [ 0.116530260000000, -2.082973470000000, -0.061790240000000 ] - [ -0.320685420000000, -0.081803600000000, -1.976186450000000 ]- # 25 (O) - [ -1.817642060000000, -0.079057750000000, 0.195593880000000 ] - [ -0.039512430000000, -1.613312550000000, 0.163388450000000 ] - [ 0.205896600000000, 0.256538620000000, -2.321280130000000 ]- # 26 (O) - [ -1.817642060000000, 0.079057750000000, 0.195593880000000 ] - [ 0.039512430000000, -1.613312550000000, -0.163388450000000 ] - [ 0.205896600000000, -0.256538620000000, -2.321280130000000 ]- # 27 (O) - [ -1.724928680000000, -0.089570010000000, -0.311109270000000 ] - [ -0.116530260000000, -2.082973470000000, 0.061790240000000 ] - [ -0.320685420000000, 0.081803600000000, -1.976186450000000 ]- # 28 (O) - [ -2.260599480000000, 0.322162700000000, 0.082056120000000 ] - [ 0.335846370000000, -1.851114480000000, 0.011161070000000 ] - [ 0.041406140000000, 0.154470410000000, -1.655378890000000 ]dielectric_constant: - [ 3.294072260000000, 0.000000000000000, 0.017567740000000 ] - [ 0.000000000000000, 3.220801680000000, 0.000000000000000 ] - [ 0.017574420000000, 0.000000000000000, 3.314009690000000 ]displacements:- atom: 1 displacement: [ 0.0099999905932385, 0.0000000000000000, -0.0000137162364240 ] forces: - 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