# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd013cee-842f-4f40-a76b-4cda9412617a/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 ClF / P2_1/c (14) / materials id 29504](https://mdr.nims.go.jp/datasets/9b11d62c-792b-4f87-a5b6-26bee975dc3d) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.733162990000000, 0.000000000000000, 0.132666230000000 ] # a - [ 0.000000000000000, 3.520325940000000, 0.000000000000000 ] # b - [ -1.952993020000000, 0.000000000000000, 6.630863790000000 ] # c points: - symbol: F # 1 coordinates: [ 0.355709570000000, 0.796385120000000, 0.841519740000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.644290430000000, 0.296385120000000, 0.658480260000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.644290430000000, 0.203614880000000, 0.158480260000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.355709570000000, 0.703614880000000, 0.341519740000000 ] mass: 18.998403 - symbol: Cl # 5 coordinates: [ 0.144638170000000, 0.518227390000000, 0.787232130000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.855361830000000, 0.018227390000000, 0.712767870000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.855361830000000, 0.481772610000000, 0.212767870000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.144638170000000, 0.981772610000000, 0.287232130000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.147661689969136, 0.000000000000000, 0.043490902386811 ] # a* - [ 0.000000000000000, 0.284064605676825, 0.000000000000000 ] # b* - [ -0.002954323952963, 0.000000000000000, 0.149939775182902 ] # c*unit_cell: lattice: - [ 6.733162990000000, 0.000000000000000, 0.132666230000000 ] # a - [ 0.000000000000000, 3.520325940000000, 0.000000000000000 ] # b - [ -1.952993020000000, 0.000000000000000, 6.630863790000000 ] # c points: - symbol: F # 1 coordinates: [ 0.355709570000000, 0.796385120000000, 0.841519740000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.644290430000000, 0.296385120000000, 0.658480260000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.644290430000000, 0.203614880000000, 0.158480260000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.355709570000000, 0.703614880000000, 0.341519740000000 ] mass: 18.998403 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.144638170000000, 0.518227390000000, 0.787232130000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.855361830000000, 0.018227390000000, 0.712767870000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.855361830000000, 0.481772610000000, 0.212767870000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.144638170000000, 0.981772610000000, 0.287232130000000 ] mass: 35.453000 reduced_to: 8supercell: lattice: - [ 13.466325980000001, 0.000000000000000, 0.265332460000000 ] # a - [ 0.000000000000000, 14.081303760000001, 0.000000000000000 ] # b - [ -3.905986040000000, 0.000000000000000, 13.261727580000001 ] # c points: - symbol: F # 1 coordinates: [ 0.177854785000000, 0.199096280000000, 0.420759870000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.677854785000000, 0.199096280000000, 0.420759870000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.177854785000000, 0.449096280000000, 0.420759870000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.677854785000000, 0.449096280000000, 0.420759870000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.177854785000000, 0.699096280000000, 0.420759870000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.677854785000000, 0.699096280000000, 0.420759870000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.177854785000000, 0.949096280000000, 0.420759870000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.677854785000000, 0.949096280000000, 0.420759870000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 9 coordinates: [ 0.177854785000000, 0.199096280000000, 0.920759870000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 10 coordinates: [ 0.677854785000000, 0.199096280000000, 0.920759870000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 11 coordinates: [ 0.177854785000000, 0.449096280000000, 0.920759870000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 12 coordinates: [ 0.677854785000000, 0.449096280000000, 0.920759870000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 13 coordinates: [ 0.177854785000000, 0.699096280000000, 0.920759870000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.677854785000000, 0.699096280000000, 0.920759870000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: Cl # 87 coordinates: [ 0.427680915000000, 0.754556847500000, 0.356383935000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 88 coordinates: [ 0.927680915000000, 0.754556847500000, 0.356383935000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 89 coordinates: [ 0.427680915000000, 0.004556847500000, 0.856383935000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 90 coordinates: [ 0.927680915000000, 0.004556847500000, 0.856383935000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 91 coordinates: [ 0.427680915000000, 0.254556847500000, 0.856383935000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 92 coordinates: [ 0.927680915000000, 0.254556847500000, 0.856383935000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 93 coordinates: [ 0.427680915000000, 0.504556847500000, 0.856383935000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 94 coordinates: [ 0.927680915000000, 0.504556847500000, 0.856383935000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 95 coordinates: [ 0.427680915000000, 0.754556847500000, 0.856383935000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 96 coordinates: [ 0.927680915000000, 0.754556847500000, 0.856383935000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 97 coordinates: [ 0.427680915000000, 0.120443152500000, 0.106383935000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.927680915000000, 0.120443152500000, 0.106383935000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.427680915000000, 0.370443152500000, 0.106383935000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.927680915000000, 0.370443152500000, 0.106383935000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.427680915000000, 0.620443152500000, 0.106383935000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 102 coordinates: [ 0.927680915000000, 0.620443152500000, 0.106383935000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 103 coordinates: [ 0.427680915000000, 0.870443152500000, 0.106383935000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 104 coordinates: [ 0.927680915000000, 0.870443152500000, 0.106383935000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 105 coordinates: [ 0.427680915000000, 0.120443152500000, 0.606383935000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 106 coordinates: [ 0.927680915000000, 0.120443152500000, 0.606383935000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 107 coordinates: [ 0.427680915000000, 0.370443152500000, 0.606383935000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 108 coordinates: [ 0.927680915000000, 0.370443152500000, 0.606383935000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 109 coordinates: [ 0.427680915000000, 0.620443152500000, 0.606383935000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 110 coordinates: [ 0.927680915000000, 0.620443152500000, 0.606383935000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 111 coordinates: [ 0.427680915000000, 0.870443152500000, 0.606383935000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 112 coordinates: [ 0.927680915000000, 0.870443152500000, 0.606383935000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 113 coordinates: [ 0.072319085000000, 0.245443152500000, 0.143616065000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 114 coordinates: [ 0.572319085000000, 0.245443152500000, 0.143616065000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 115 coordinates: [ 0.072319085000000, 0.495443152500000, 0.143616065000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 116 coordinates: [ 0.572319085000000, 0.495443152500000, 0.143616065000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 117 coordinates: [ 0.072319085000000, 0.745443152500000, 0.143616065000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 118 coordinates: [ 0.572319085000000, 0.745443152500000, 0.143616065000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 119 coordinates: [ 0.072319085000000, 0.995443152500000, 0.143616065000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 120 coordinates: [ 0.572319085000000, 0.995443152500000, 0.143616065000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 121 coordinates: [ 0.072319085000000, 0.245443152500000, 0.643616065000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 122 coordinates: [ 0.572319085000000, 0.245443152500000, 0.643616065000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 123 coordinates: [ 0.072319085000000, 0.495443152500000, 0.643616065000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 124 coordinates: [ 0.572319085000000, 0.495443152500000, 0.643616065000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 125 coordinates: [ 0.072319085000000, 0.745443152500000, 0.643616065000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 126 coordinates: [ 0.572319085000000, 0.745443152500000, 0.643616065000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 127 coordinates: [ 0.072319085000000, 0.995443152500000, 0.643616065000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 128 coordinates: [ 0.572319085000000, 0.995443152500000, 0.643616065000000 ] mass: 35.453000 reduced_to: 113born_effective_charge:- # 1 (F) - [ -1.215078110000000, -0.722006780000000, -0.315407290000000 ] - [ -0.949767570000000, -1.136868970000000, -0.288079090000000 ] - [ -0.325168530000000, -0.219346310000000, -0.218461660000000 ]- # 2 (F) - [ -1.215078110000000, 0.722006780000000, -0.315407290000000 ] - 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