# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/36eab303-26d0-476d-a923-3bd6701d28e6/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 Ca(HO)2 / C2 (5) / materials id 626878](https://mdr.nims.go.jp/datasets/a65e919a-48a3-4ef9-856c-45316c6a685d) ## 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: "C2" number: 5 Hall_symbol: "C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.114392285000000, -1.743842325000000, -0.035289405000000 ] # a - [ 3.114392285000000, 1.743842325000000, -0.035289405000000 ] # b - [ -0.665938180000000, 0.000000000000000, 4.573106010000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.043106270000000, 0.956893730000000, 0.000000000000000 ] mass: 40.078000 - symbol: H # 2 coordinates: [ 0.895666240000000, 0.550123460000000, 0.443006970000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.449876540000000, 0.104333760000000, 0.556993030000000 ] mass: 1.007940 - symbol: O # 4 coordinates: [ 0.730851240000000, 0.673085580000000, 0.255168350000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.326914420000000, 0.269148760000000, 0.744831650000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.160810307822475, -0.286723170341676, 0.023417284331998 ] # a* - [ 0.160810307822475, 0.286723170341676, 0.023417284331998 ] # b* - [ 0.002481858093170, 0.000000000000000, 0.219031170909065 ] # c*unit_cell: lattice: - [ 6.228784570000000, 0.000000000000000, -0.070578810000000 ] # a - [ 0.000000000000000, 3.487684650000000, 0.000000000000000 ] # b - [ -0.665938180000000, 0.000000000000000, 4.573106010000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.456893730000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.956893730000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.222894850000000, 0.327228610000000, 0.443006970000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.277105150000000, 0.827228610000000, 0.556993030000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.722894850000000, 0.827228610000000, 0.443006970000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 6 coordinates: [ 0.777105150000000, 0.327228610000000, 0.556993030000000 ] mass: 1.007940 reduced_to: 4 - symbol: O # 7 coordinates: [ 0.201968410000000, 0.471117170000000, 0.255168350000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.298031590000000, 0.971117170000000, 0.744831650000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.701968410000000, 0.971117170000000, 0.255168350000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.798031590000000, 0.471117170000000, 0.744831650000000 ] mass: 15.999400 reduced_to: 8supercell: lattice: - [ 12.457569140000000, 0.000000000000000, -0.141157620000000 ] # a - [ 0.000000000000000, 10.463053949999999, 0.000000000000000 ] # b - [ -1.331876360000000, 0.000000000000000, 9.146212020000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.250000000000000, 0.152297910000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.750000000000000, 0.152297910000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.250000000000000, 0.485631243333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.750000000000000, 0.485631243333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.250000000000000, 0.818964576666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.750000000000000, 0.818964576666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.250000000000000, 0.152297910000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.750000000000000, 0.152297910000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.250000000000000, 0.485631243333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.750000000000000, 0.485631243333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.250000000000000, 0.818964576666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.750000000000000, 0.818964576666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.318964576666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.318964576666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.652297910000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.652297910000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 17 coordinates: [ 0.000000000000000, 0.985631243333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 18 coordinates: [ 0.500000000000000, 0.985631243333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 19 coordinates: [ 0.000000000000000, 0.318964576666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 20 coordinates: [ 0.500000000000000, 0.318964576666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 21 coordinates: [ 0.000000000000000, 0.652297910000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 22 coordinates: [ 0.500000000000000, 0.652297910000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 23 coordinates: [ 0.000000000000000, 0.985631243333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - 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symbol: O # 96 coordinates: [ 0.649015795000000, 0.990372390000000, 0.872415825000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 97 coordinates: [ 0.350984205000000, 0.323705723333333, 0.127584175000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 98 coordinates: [ 0.850984205000000, 0.323705723333333, 0.127584175000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 99 coordinates: [ 0.350984205000000, 0.657039056666667, 0.127584175000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 100 coordinates: [ 0.850984205000000, 0.657039056666667, 0.127584175000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 101 coordinates: [ 0.350984205000000, 0.990372390000000, 0.127584175000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 102 coordinates: [ 0.850984205000000, 0.990372390000000, 0.127584175000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 103 coordinates: [ 0.350984205000000, 0.323705723333333, 0.627584175000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 104 coordinates: [ 0.850984205000000, 0.323705723333333, 0.627584175000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 105 coordinates: [ 0.350984205000000, 0.657039056666667, 0.627584175000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.850984205000000, 0.657039056666667, 0.627584175000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.350984205000000, 0.990372390000000, 0.627584175000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.850984205000000, 0.990372390000000, 0.627584175000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.399015795000000, 0.157039056666667, 0.372415825000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 110 coordinates: [ 0.899015795000000, 0.157039056666667, 0.372415825000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 111 coordinates: [ 0.399015795000000, 0.490372390000000, 0.372415825000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 112 coordinates: [ 0.899015795000000, 0.490372390000000, 0.372415825000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 113 coordinates: [ 0.399015795000000, 0.823705723333333, 0.372415825000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 114 coordinates: [ 0.899015795000000, 0.823705723333333, 0.372415825000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 115 coordinates: [ 0.399015795000000, 0.157039056666667, 0.872415825000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 116 coordinates: [ 0.899015795000000, 0.157039056666667, 0.872415825000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 117 coordinates: [ 0.399015795000000, 0.490372390000000, 0.872415825000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 118 coordinates: [ 0.899015795000000, 0.490372390000000, 0.872415825000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 119 coordinates: [ 0.399015795000000, 0.823705723333333, 0.872415825000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 120 coordinates: [ 0.899015795000000, 0.823705723333333, 0.872415825000000 ] mass: 15.999400 reduced_to: 85born_effective_charge:- # 1 (Ca) - [ 2.443226780000000, -0.000000000000000, 0.057306590000000 ] - [ 0.000000000000000, 2.408056830000000, 0.000000000000000 ] - [ 0.038397890000000, -0.000000000000000, 2.156899620000000 ]- # 2 (H) - [ 0.276175300000000, -0.049718860000000, 0.067855970000000 ] - [ -0.042693840000000, 0.610023650000000, -0.333069430000000 ] - [ 0.061582410000000, -0.275184990000000, 0.728963930000000 ]- # 3 (H) - [ 0.276175300000000, 0.049718860000000, 0.067855970000000 ] - [ 0.042693840000000, 0.610023650000000, 0.333069430000000 ] - [ 0.061582410000000, 0.275184990000000, 0.728963930000000 ]- # 4 (O) - [ -1.497788680000000, 0.011560800000000, -0.096509260000000 ] - [ -0.011301690000000, -1.814052070000000, 0.057109290000000 ] - [ -0.080781350000000, -0.036690600000000, -1.807413750000000 ]- # 5 (O) - [ -1.497788680000000, -0.011560800000000, -0.096509260000000 ] - [ 0.011301690000000, -1.814052070000000, -0.057109290000000 ] - [ -0.080781350000000, 0.036690600000000, -1.807413750000000 ]dielectric_constant: - [ 2.829307760000000, 0.000000000000000, 0.067146480000000 ] - [ 0.000000000000000, 3.006331740000000, 0.000000000000000 ] - 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