# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/05c70e46-8eab-4c36-9ce8-5c1ff9250fec/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 SrHgO2 / R-3m (166) / materials id 28688](https://mdr.nims.go.jp/datasets/381be577-1587-4452-aab4-90a283981977) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.912326426666669, 1.104082176666666, 6.338049703333327 ] # a - [ -1.912326423333331, 1.104082176666666, 6.338049703333327 ] # b - [ -0.000000003333331, -2.208164353333334, 6.338049703333327 ] # c points: - symbol: O # 1 coordinates: [ 0.103905820000000, 0.103905810000001, 0.103905820000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.896094180000000, 0.896094190000002, 0.896094180000000 ] mass: 15.999400 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.500000000000002, 0.500000000000000 ] mass: 87.620000 - symbol: Hg # 4 coordinates: [ 1.000000000000000, 0.999999990000001, 0.000000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.261461638276530, 0.150954946790356, 0.052592413902659 ] # a* - [ -0.261461638276530, 0.150954947579735, 0.052592413902659 ] # b* - [ -0.000000000000000, -0.301909894370091, 0.052592413902659 ] # c*unit_cell: lattice: - [ 3.824652850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.912326420000000, 3.312246530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.014149110000002 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.437239150000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562760850000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.770572490000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.896094180000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.103905820000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.229427510000000 ] mass: 15.999400 reduced_to: 2 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 7 - symbol: Hg # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 10supercell: lattice: - [ 11.473958550000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.736979260000000, 9.936739590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.014149110000002 ] # c points: - symbol: O # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.437239150000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.437239150000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.437239150000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.229427510000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.229427510000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.229427510000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.229427510000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.229427510000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.229427510000000 ] mass: 15.999400 reduced_to: 10 - symbol: Sr # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 55 - symbol: Hg # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 200.590000 reduced_to: 82born_effective_charge:- # 1 (O) - [ -1.392114650000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.392114650000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.778522310000000 ]- # 2 (O) - [ -1.392114650000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.392114650000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.778522310000000 ]- # 3 (Sr) - [ 2.519109800000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.519109810000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.816012500000000 ]- # 4 (Hg) - [ 0.265119510000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.265119500000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.741032120000000 ]dielectric_constant: - [ 3.445205570000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.445205570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.683033800000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0432717700000000, 0.0003557100000000, -0.0008248100000000 ] - [ 0.0041643600000000, 0.0003437000000000, -0.0010630500000000 ] - [ 0.0041255800000000, -0.0003400100000000, 0.0010610000000000 ] - 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