# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/920dc05a-d06e-42bd-ac64-58a79df0686a/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 CaBiClO2 / P2_1/m (11) / materials id 553025](https://mdr.nims.go.jp/datasets/69be6b8b-2e14-4667-99ce-c8f3eb072c9f) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.337147450000000, 0.000000000000000, -0.002205730000000 ] # a - [ 0.000000000000000, 4.102075570000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.511748410000000, 0.750000000000000, 0.858136200000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.157814043328335, 0.000000000000000, 0.041193732843762 ] # a* - [ 0.000000000000000, 0.243779029161084, 0.000000000000000 ] # b* - [ 0.000046708619048, 0.000000000000000, 0.134195665875994 ] # c*unit_cell: lattice: - [ 6.337147450000000, 0.000000000000000, -0.002205730000000 ] # a - [ 0.000000000000000, 4.102075570000000, 0.000000000000000 ] # b - [ -1.945299480000000, 0.000000000000000, 7.452482580000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.328768130000000, 0.750000000000000, 0.080189180000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.671231870000000, 0.250000000000000, 0.919810820000000 ] mass: 40.078000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.941131340000000, 0.750000000000000, 0.187186330000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.058868660000000, 0.250000000000000, 0.812813670000000 ] mass: 35.453000 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.318193930000000, 0.750000000000000, 0.592767790000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.681806070000000, 0.250000000000000, 0.407232210000000 ] mass: 208.980400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.471962730000000, 0.250000000000000, 0.599630090000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.528037270000000, 0.750000000000000, 0.400369910000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.488251590000000, 0.250000000000000, 0.141863800000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.511748410000000, 0.750000000000000, 0.858136200000000 ] mass: 15.999400 reduced_to: 10supercell: lattice: - [ 12.674294900000000, 0.000000000000000, -0.004411460000000 ] # a - [ 0.000000000000000, 12.306226710000001, 0.000000000000000 ] # b - [ -3.890598960000000, 0.000000000000000, 14.904965160000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.164384065000000, 0.250000000000000, 0.040094590000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.664384065000000, 0.250000000000000, 0.040094590000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.164384065000000, 0.583333333333333, 0.040094590000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.664384065000000, 0.583333333333333, 0.040094590000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.164384065000000, 0.916666666666667, 0.040094590000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.664384065000000, 0.916666666666667, 0.040094590000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.164384065000000, 0.250000000000000, 0.540094590000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.664384065000000, 0.250000000000000, 0.540094590000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.164384065000000, 0.583333333333333, 0.540094590000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.664384065000000, 0.583333333333333, 0.540094590000000 ] mass: 40.078000 reduced_to: 1 - 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symbol: O # 92 coordinates: [ 0.764018635000000, 0.250000000000000, 0.700184955000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 93 coordinates: [ 0.264018635000000, 0.583333333333333, 0.700184955000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 94 coordinates: [ 0.764018635000000, 0.583333333333333, 0.700184955000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 95 coordinates: [ 0.264018635000000, 0.916666666666667, 0.700184955000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 96 coordinates: [ 0.764018635000000, 0.916666666666667, 0.700184955000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 97 coordinates: [ 0.244125795000000, 0.083333333333333, 0.070931900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.744125795000000, 0.083333333333333, 0.070931900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.244125795000000, 0.416666666666667, 0.070931900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.744125795000000, 0.416666666666667, 0.070931900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.244125795000000, 0.750000000000000, 0.070931900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.744125795000000, 0.750000000000000, 0.070931900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.244125795000000, 0.083333333333333, 0.570931900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.744125795000000, 0.083333333333333, 0.570931900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.244125795000000, 0.416666666666667, 0.570931900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 106 coordinates: [ 0.744125795000000, 0.416666666666667, 0.570931900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 107 coordinates: [ 0.244125795000000, 0.750000000000000, 0.570931900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 108 coordinates: [ 0.744125795000000, 0.750000000000000, 0.570931900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 109 coordinates: [ 0.255874205000000, 0.250000000000000, 0.429068100000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.755874205000000, 0.250000000000000, 0.429068100000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.255874205000000, 0.583333333333333, 0.429068100000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.755874205000000, 0.583333333333333, 0.429068100000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.255874205000000, 0.916666666666667, 0.429068100000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.755874205000000, 0.916666666666667, 0.429068100000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.255874205000000, 0.250000000000000, 0.929068100000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.755874205000000, 0.250000000000000, 0.929068100000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.255874205000000, 0.583333333333333, 0.929068100000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.755874205000000, 0.583333333333333, 0.929068100000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.255874205000000, 0.916666666666667, 0.929068100000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.755874205000000, 0.916666666666667, 0.929068100000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Ca) - [ 2.221474540000000, 0.000000000000000, -0.170362580000000 ] - [ 0.000000000000000, 2.470875720000000, 0.000000000000000 ] - [ -0.076453080000000, 0.000000000000000, 2.759319580000000 ]- # 2 (Ca) - [ 2.221474540000000, 0.000000000000000, -0.170362580000000 ] - [ 0.000000000000000, 2.470875720000000, 0.000000000000000 ] - [ -0.076453080000000, 0.000000000000000, 2.759319580000000 ]- # 3 (Cl) - [ -1.603828970000000, 0.000000000000000, 0.168902520000000 ] - [ 0.000000000000000, -1.245333740000000, 0.000000000000000 ] - [ 0.086369750000000, 0.000000000000000, -1.536112270000000 ]- # 4 (Cl) - [ -1.603828970000000, 0.000000000000000, 0.168902520000000 ] - [ 0.000000000000000, -1.245333740000000, 0.000000000000000 ] - [ 0.086369750000000, 0.000000000000000, -1.536112270000000 ]- # 5 (Bi) - [ 2.748649410000000, 0.000000000000000, -0.463172680000000 ] - [ 0.000000000000000, 4.585243530000000, 0.000000000000000 ] - [ -0.530890120000000, 0.000000000000000, 3.576359620000000 ]- # 6 (Bi) - [ 2.748649410000000, 0.000000000000000, -0.463172680000000 ] - [ 0.000000000000000, 4.585243530000000, 0.000000000000000 ] - [ -0.530890120000000, 0.000000000000000, 3.576359620000000 ]- # 7 (O) - [ -1.864310560000000, 0.000000000000000, 0.565172130000000 ] - [ 0.000000000000000, -3.618119800000000, 0.000000000000000 ] - [ 0.876613120000000, 0.000000000000000, -1.694595320000000 ]- # 8 (O) - [ -1.864310560000000, 0.000000000000000, 0.565172130000000 ] - [ 0.000000000000000, -3.618119800000000, 0.000000000000000 ] - [ 0.876613120000000, 0.000000000000000, -1.694595320000000 ]- # 9 (O) - [ -1.501984400000000, 0.000000000000000, -0.100539400000000 ] - [ 0.000000000000000, -2.192665720000000, 0.000000000000000 ] - [ -0.355639670000000, 0.000000000000000, -3.104971610000000 ]- # 10 (O) - [ -1.501984400000000, 0.000000000000000, -0.100539400000000 ] - 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