# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8dd795ca-ba4d-4ecf-be1d-f7a18e40ead5/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 849527](https://mdr.nims.go.jp/datasets/6dd83549-2d5f-4ef7-a7e2-64408459e310) ## 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: - [ 7.748825230000000, 0.000000000000000, 0.010005340000000 ] # a - [ 0.000000000000000, 7.110572080000000, 0.000000000000000 ] # b - 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symbol: O # 112 coordinates: [ 0.873376110000000, 0.676424845000000, 0.959235670000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Rb) - [ 1.230795140000000, 0.060579980000000, 0.016485590000000 ] - [ -0.000473720000000, 1.198871480000000, -0.012593070000000 ] - [ -0.034314390000000, -0.024243210000000, 1.211759870000000 ]- # 2 (Rb) - [ 0.988095430000000, 0.000228720000000, -0.004574700000000 ] - [ 0.050969070000000, 1.256161210000000, 0.010773740000000 ] - [ -0.010658150000000, 0.051372490000000, 1.235415130000000 ]- # 3 (Rb) - [ 1.281751250000000, 0.057144110000000, -0.093460520000000 ] - [ 0.080184410000000, 1.070318270000000, 0.077787590000000 ] - [ -0.012831450000000, 0.103907030000000, 1.181471460000000 ]- # 4 (Rb) - [ 1.281751250000000, -0.057144110000000, -0.093460520000000 ] - [ -0.080184410000000, 1.070318270000000, -0.077787590000000 ] - [ -0.012831450000000, -0.103907030000000, 1.181471460000000 ]- # 5 (Rb) - [ 0.988095430000000, -0.000228720000000, -0.004574700000000 ] - [ -0.050969070000000, 1.256161210000000, -0.010773740000000 ] - [ -0.010658150000000, -0.051372490000000, 1.235415130000000 ]- # 6 (Rb) - [ 1.230795140000000, -0.060579980000000, 0.016485590000000 ] - [ 0.000473720000000, 1.198871480000000, 0.012593070000000 ] - [ -0.034314390000000, 0.024243210000000, 1.211759870000000 ]- # 7 (Rb) - [ 1.230795140000000, -0.060579980000000, 0.016485590000000 ] - [ 0.000473720000000, 1.198871480000000, 0.012593070000000 ] - [ -0.034314390000000, 0.024243210000000, 1.211759870000000 ]- # 8 (Rb) - [ 0.988095430000000, -0.000228720000000, -0.004574700000000 ] - [ -0.050969070000000, 1.256161210000000, -0.010773740000000 ] - [ -0.010658150000000, -0.051372490000000, 1.235415130000000 ]- # 9 (Rb) - [ 1.281751250000000, -0.057144110000000, -0.093460520000000 ] - [ -0.080184410000000, 1.070318270000000, -0.077787590000000 ] - [ -0.012831450000000, -0.103907030000000, 1.181471460000000 ]- # 10 (Rb) - [ 1.281751250000000, 0.057144110000000, -0.093460520000000 ] - [ 0.080184410000000, 1.070318270000000, 0.077787590000000 ] - [ -0.012831450000000, 0.103907030000000, 1.181471460000000 ]- # 11 (Rb) - [ 0.988095430000000, 0.000228720000000, -0.004574700000000 ] - [ 0.050969070000000, 1.256161210000000, 0.010773740000000 ] - [ -0.010658150000000, 0.051372490000000, 1.235415130000000 ]- # 12 (Rb) - [ 1.230795140000000, 0.060579980000000, 0.016485590000000 ] - [ -0.000473720000000, 1.198871480000000, -0.012593070000000 ] - [ -0.034314390000000, -0.024243210000000, 1.211759870000000 ]- # 13 (In) - [ 2.193834140000000, -0.386681330000000, 0.540481550000000 ] - [ -0.381512090000000, 2.330384840000000, 0.112330860000000 ] - [ 0.518702820000000, 0.141723010000000, 2.157879560000000 ]- # 14 (In) - [ 2.193834140000000, 0.386681330000000, 0.540481550000000 ] - [ 0.381512090000000, 2.330384840000000, -0.112330860000000 ] - [ 0.518702820000000, -0.141723010000000, 2.157879560000000 ]- # 15 (In) - [ 2.193834140000000, 0.386681330000000, 0.540481550000000 ] - [ 0.381512090000000, 2.330384840000000, -0.112330860000000 ] - [ 0.518702820000000, -0.141723010000000, 2.157879560000000 ]- # 16 (In) - [ 2.193834140000000, -0.386681330000000, 0.540481550000000 ] - [ -0.381512090000000, 2.330384840000000, 0.112330860000000 ] - [ 0.518702820000000, 0.141723010000000, 2.157879560000000 ]- # 17 (O) - [ -1.709519910000000, 0.288863000000000, 0.026056390000000 ] - [ 0.294365100000000, -2.330081170000000, -0.125431840000000 ] - [ -0.042001890000000, -0.082417830000000, -1.716838690000000 ]- # 18 (O) - [ -2.079944170000000, 0.173379990000000, -0.056867670000000 ] - [ 0.077305960000000, -1.637242400000000, 0.274657660000000 ] - [ -0.023839270000000, 0.223332920000000, -2.011166620000000 ]- # 19 (O) - [ -1.905011860000000, -0.189745910000000, -0.428120650000000 ] - [ -0.167011170000000, -1.888412230000000, -0.200267100000000 ] - [ -0.395057680000000, -0.239458100000000, -2.058520710000000 ]- # 20 (O) - [ -1.905011860000000, 0.189745910000000, -0.428120650000000 ] - [ 0.167011170000000, -1.888412230000000, 0.200267100000000 ] - [ -0.395057680000000, 0.239458100000000, -2.058520710000000 ]- # 21 (O) - [ -2.079944170000000, -0.173379990000000, -0.056867670000000 ] - [ -0.077305960000000, -1.637242400000000, -0.274657660000000 ] - [ -0.023839270000000, -0.223332920000000, -2.011166620000000 ]- # 22 (O) - [ -1.709519910000000, -0.288863000000000, 0.026056390000000 ] - [ -0.294365100000000, -2.330081170000000, 0.125431840000000 ] - [ -0.042001890000000, 0.082417830000000, -1.716838690000000 ]- # 23 (O) - [ -1.709519910000000, -0.288863000000000, 0.026056390000000 ] - [ -0.294365100000000, -2.330081170000000, 0.125431840000000 ] - [ -0.042001890000000, 0.082417830000000, -1.716838690000000 ]- # 24 (O) - [ -2.079944170000000, -0.173379990000000, -0.056867670000000 ] - [ -0.077305960000000, -1.637242400000000, -0.274657660000000 ] - [ -0.023839270000000, -0.223332920000000, -2.011166620000000 ]- # 25 (O) - [ -1.905011860000000, 0.189745910000000, -0.428120650000000 ] - [ 0.167011170000000, -1.888412230000000, 0.200267100000000 ] - [ -0.395057680000000, 0.239458100000000, -2.058520710000000 ]- # 26 (O) - [ -1.905011860000000, -0.189745910000000, -0.428120650000000 ] - [ -0.167011170000000, -1.888412230000000, -0.200267100000000 ] - [ -0.395057680000000, -0.239458100000000, -2.058520710000000 ]- # 27 (O) - [ -2.079944170000000, 0.173379990000000, -0.056867670000000 ] - [ 0.077305960000000, -1.637242400000000, 0.274657660000000 ] - [ -0.023839270000000, 0.223332920000000, -2.011166620000000 ]- # 28 (O) - [ -1.709519910000000, 0.288863000000000, 0.026056390000000 ] - [ 0.294365100000000, -2.330081170000000, -0.125431840000000 ] - [ -0.042001890000000, -0.082417830000000, -1.716838690000000 ]dielectric_constant: - [ 3.261187630000000, 0.000000000000000, 0.099794340000000 ] - [ 0.000000000000000, 3.326435900000000, 0.000000000000000 ] - [ 0.099795780000000, 0.000000000000000, 3.313470870000000 ]displacements:- atom: 1 displacement: [ 0.0099999916639285, 0.0000000000000000, 0.0000129120626192 ] forces: - [ -0.0254351700000000, -0.0057111200000000, 0.0008336100000000 ] - 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