# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b3d2034d-7c38-4d22-abe8-7fede4152534/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 SrBiClO2 / Cmcm (63) / materials id 547244](https://mdr.nims.go.jp/datasets/eb90a0e6-f8ae-42b0-876d-ce4f8fea2c93) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"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, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 2.851021965000000, -6.150000485000000, 0.000000000000000 ] # a - [ 2.851021965000000, 6.150000485000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.599201599999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.755580800000000, 0.244419200000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.244419200000000, 0.755580800000000, 0.750000000000000 ] mass: 35.453000 - symbol: Bi # 3 coordinates: [ 0.416157950000000, 0.583842050000000, 0.250000000000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.583842050000000, 0.416157950000000, 0.750000000000000 ] mass: 208.980400 - symbol: Sr # 5 coordinates: [ 0.889890830000000, 0.110109170000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.110109170000000, 0.889890830000000, 0.250000000000000 ] mass: 87.620000 - symbol: O # 7 coordinates: [ 0.736002150000000, 0.736002150000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.736002150000000, 0.736002150000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.263997850000000, 0.263997850000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.263997850000000, 0.263997850000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.175375709530880, -0.081300806596603, 0.000000000000000 ] # a* - [ 0.175375709530880, 0.081300806596603, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.178596891385372 ] # c*unit_cell: lattice: - [ 5.702043930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.300000969999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.599201600000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.244419200000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.255580800000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.744419200000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.755580800000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Bi # 5 coordinates: [ 0.500000000000000, 0.083842050000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.000000000000000, 0.416157950000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.000000000000000, 0.583842050000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 8 coordinates: [ 0.500000000000000, 0.916157950000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 6 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.110109170000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.500000000000000, 0.389890830000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.500000000000000, 0.610109170000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.000000000000000, 0.889890830000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 10 - 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[ 0.000000000000000, 12.300000969999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.797604799999998 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.244419200000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.244419200000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.244419200000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.244419200000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.244419200000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.244419200000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.250000000000000, 0.255580800000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.750000000000000, 0.255580800000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 7 - 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symbol: Bi # 27 coordinates: [ 0.250000000000000, 0.083842050000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.750000000000000, 0.083842050000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 29 coordinates: [ 0.250000000000000, 0.083842050000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 30 coordinates: [ 0.750000000000000, 0.083842050000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 31 coordinates: [ 0.000000000000000, 0.416157950000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 32 coordinates: [ 0.500000000000000, 0.416157950000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 33 coordinates: [ 0.000000000000000, 0.416157950000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 34 coordinates: [ 0.500000000000000, 0.416157950000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 35 coordinates: [ 0.000000000000000, 0.416157950000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 31 - 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symbol: Bi # 45 coordinates: [ 0.250000000000000, 0.916157950000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 46 coordinates: [ 0.750000000000000, 0.916157950000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 47 coordinates: [ 0.250000000000000, 0.916157950000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 48 coordinates: [ 0.750000000000000, 0.916157950000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 31 - symbol: Sr # 49 coordinates: [ 0.000000000000000, 0.110109170000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.500000000000000, 0.110109170000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.000000000000000, 0.110109170000000, 0.583333333333333 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.500000000000000, 0.110109170000000, 0.583333333333333 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 53 coordinates: [ 0.000000000000000, 0.110109170000000, 0.916666666666667 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 54 coordinates: [ 0.500000000000000, 0.110109170000000, 0.916666666666667 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 55 coordinates: [ 0.250000000000000, 0.389890830000000, 0.083333333333333 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 56 coordinates: [ 0.750000000000000, 0.389890830000000, 0.083333333333333 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 57 coordinates: [ 0.250000000000000, 0.389890830000000, 0.416666666666667 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 58 coordinates: [ 0.750000000000000, 0.389890830000000, 0.416666666666667 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 59 coordinates: [ 0.250000000000000, 0.389890830000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 60 coordinates: [ 0.750000000000000, 0.389890830000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 61 coordinates: [ 0.250000000000000, 0.610109170000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 62 coordinates: [ 0.750000000000000, 0.610109170000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 63 coordinates: [ 0.250000000000000, 0.610109170000000, 0.583333333333333 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 64 coordinates: [ 0.750000000000000, 0.610109170000000, 0.583333333333333 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 65 coordinates: [ 0.250000000000000, 0.610109170000000, 0.916666666666667 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 66 coordinates: [ 0.750000000000000, 0.610109170000000, 0.916666666666667 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 67 coordinates: [ 0.000000000000000, 0.889890830000000, 0.083333333333333 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 68 coordinates: [ 0.500000000000000, 0.889890830000000, 0.083333333333333 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 69 coordinates: [ 0.000000000000000, 0.889890830000000, 0.416666666666667 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 70 coordinates: [ 0.500000000000000, 0.889890830000000, 0.416666666666667 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 71 coordinates: [ 0.000000000000000, 0.889890830000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 72 coordinates: [ 0.500000000000000, 0.889890830000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 55 - symbol: O # 73 coordinates: [ 0.118001075000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.618001075000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.118001075000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.618001075000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.118001075000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.618001075000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.118001075000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.618001075000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.118001075000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.618001075000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.118001075000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.618001075000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 79 - symbol: O # 85 coordinates: [ 0.131998925000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.631998925000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.131998925000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.631998925000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.131998925000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.631998925000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.131998925000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.631998925000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.131998925000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.631998925000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.131998925000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.631998925000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.368001075000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 98 coordinates: [ 0.868001075000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 99 coordinates: [ 0.368001075000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 100 coordinates: [ 0.868001075000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 101 coordinates: [ 0.368001075000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 102 coordinates: [ 0.868001075000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 103 coordinates: [ 0.368001075000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 79 - symbol: O # 104 coordinates: [ 0.868001075000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 79 - symbol: O # 105 coordinates: [ 0.368001075000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 106 coordinates: [ 0.868001075000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 107 coordinates: [ 0.368001075000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 79 - symbol: O # 108 coordinates: [ 0.868001075000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 79 - symbol: O # 109 coordinates: [ 0.381998925000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 85 - symbol: O # 110 coordinates: [ 0.881998925000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 85 - symbol: O # 111 coordinates: [ 0.381998925000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 112 coordinates: [ 0.881998925000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 113 coordinates: [ 0.381998925000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 114 coordinates: [ 0.881998925000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 115 coordinates: [ 0.381998925000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 116 coordinates: [ 0.881998925000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 117 coordinates: [ 0.381998925000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 118 coordinates: [ 0.881998925000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 119 coordinates: [ 0.381998925000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 120 coordinates: [ 0.881998925000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 91born_effective_charge:- # 1 (Cl) - [ -1.554436570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.441617280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.578772670000000 ]- # 2 (Cl) - [ -1.554436570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.441617280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.578772670000000 ]- # 3 (Bi) - [ 3.032156730000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.515104080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.891613510000000 ]- # 4 (Bi) - [ 3.032156730000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.515104080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.891613510000000 ]- # 5 (Sr) - [ 3.124801250000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.432543580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.492969640000000 ]- # 6 (Sr) - [ 3.124801250000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.432543580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.492969640000000 ]- # 7 (O) - [ -2.301260700000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.753015190000000, -0.320182310000000 ] - [ -0.000000000000000, -1.012658520000000, -2.902905240000000 ]- # 8 (O) - [ -2.301260700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.753015190000000, 0.320182310000000 ] - [ 0.000000000000000, 1.012658520000000, -2.902905240000000 ]- # 9 (O) - 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