# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c8297226-a5b6-453a-aa7b-cfae7c733616/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 978857](https://mdr.nims.go.jp/datasets/e7c2419f-a4e3-4b27-b242-7627c2f53a18) ## 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: - [ 1.912325266666668, 1.104081509999999, 6.338055836666660 ] # a - [ -1.912325273333331, 1.104081509999999, 6.338055836666660 ] # b - [ 0.000000006666669, -2.208163020000001, 6.338055836666660 ] # c points: - symbol: Sr # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 87.620000 - symbol: Hg # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: O # 3 coordinates: [ 0.103905710000000, 0.103905710000000, 0.103905710000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.896094290000000, 0.896094280000001, 0.896094290000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.261461796193280, 0.150955039124064, 0.052592363009008 ] # a* - [ -0.261461796193280, 0.150955037545305, 0.052592363009008 ] # b* - [ 0.000000000000000, -0.301910076669370, 0.052592363009008 ] # c*unit_cell: lattice: - [ 3.824650540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.912325280000000, 3.312244530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.014167510000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 1 - symbol: Hg # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 4 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.103905710000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.229427620000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.437239040000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562760960000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.770572380000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.896094290000000 ] mass: 15.999400 reduced_to: 8supercell: lattice: - [ 11.473951619999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.736975839999999, 9.936733589999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.014167510000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 87.620000 reduced_to: 1 - symbol: Hg # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 28 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.103905710000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.103905710000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.103905710000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.103905710000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.103905710000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.103905710000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.103905710000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.103905710000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.103905710000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.229427620000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.229427620000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.229427620000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.229427620000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.229427620000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.229427620000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.229427620000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.229427620000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.229427620000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.437239040000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.437239040000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.437239040000000 ] mass: 15.999400 reduced_to: 55 - 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symbol: O # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.770572380000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.770572380000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.770572380000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.770572380000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.770572380000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.770572380000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.896094290000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.896094290000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.896094290000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.896094290000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.896094290000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.896094290000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.896094290000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.896094290000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.896094290000000 ] mass: 15.999400 reduced_to: 64born_effective_charge:- # 1 (Sr) - [ 2.519115990000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.519115990000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.816019270000000 ]- # 2 (Hg) - [ 0.265123000000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.265123000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.741027200000000 ]- # 3 (O) - [ -1.392119490000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.392119490000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.778523230000000 ]- # 4 (O) - [ -1.392119490000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.392119490000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.778523230000000 ]dielectric_constant: - [ 3.445205370000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.445205370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.683032830000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0806787800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0142151700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0140228100000000, 0.0000000000000000, 0.0000000000000000 ] - 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