# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cc49570b-0500-45e6-880f-c257c9e4cec7/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 CClF3 / Cmc2_1 (36) / materials id 28473](https://mdr.nims.go.jp/datasets/e116bcf2-75d7-44b7-87e7-ab039a9069b4) ## 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: "Cmc2_1" number: 36 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: - 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symbol: Cl # 9 coordinates: [ 0.867928180000000, 0.132071820000000, 0.092171380000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.132071820000000, 0.867928180000000, 0.592171380000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.132909700144924, -0.102754667576572, 0.000000000000000 ] # a* - [ 0.132909700144924, 0.102754667576572, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.203186605607358 ] # c*unit_cell: lattice: - [ 7.523905320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.731918009999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.921584260000000 ] # c points: - symbol: C # 1 coordinates: [ 0.500000000000000, 0.805625440000000, 0.001518930000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.500000000000000, 0.194374560000000, 0.501518930000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.000000000000000, 0.305625440000000, 0.001518930000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.000000000000000, 0.694374560000000, 0.501518930000000 ] mass: 12.010700 reduced_to: 2 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.819723470000000, 0.729998860000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.180276530000000, 0.229998860000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.644760610000000, 0.869045250000000, 0.100905400000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.355239390000000, 0.130954750000000, 0.600905400000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.355239390000000, 0.869045250000000, 0.100905400000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.644760610000000, 0.130954750000000, 0.600905400000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.000000000000000, 0.319723470000000, 0.729998860000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.680276530000000, 0.229998860000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.144760610000000, 0.369045250000000, 0.100905400000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 14 coordinates: [ 0.855239390000000, 0.630954750000000, 0.600905400000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 15 coordinates: [ 0.855239390000000, 0.369045250000000, 0.100905400000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 16 coordinates: [ 0.144760610000000, 0.630954750000000, 0.600905400000000 ] mass: 18.998403 reduced_to: 10 - symbol: Cl # 17 coordinates: [ 0.500000000000000, 0.632071820000000, 0.092171380000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.500000000000000, 0.367928180000000, 0.592171380000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.132071820000000, 0.092171380000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.000000000000000, 0.867928180000000, 0.592171380000000 ] mass: 35.453000 reduced_to: 18supercell: lattice: - [ 15.047810640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.731918009999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.764752780000002 ] # c points: - symbol: C # 1 coordinates: [ 0.250000000000000, 0.805625440000000, 0.000506310000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.750000000000000, 0.805625440000000, 0.000506310000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.250000000000000, 0.805625440000000, 0.333839643333333 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.750000000000000, 0.805625440000000, 0.333839643333333 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.250000000000000, 0.805625440000000, 0.667172976666667 ] mass: 12.010700 reduced_to: 1 - symbol: C # 6 coordinates: [ 0.750000000000000, 0.805625440000000, 0.667172976666667 ] mass: 12.010700 reduced_to: 1 - symbol: C # 7 coordinates: [ 0.250000000000000, 0.194374560000000, 0.167172976666667 ] mass: 12.010700 reduced_to: 7 - symbol: C # 8 coordinates: [ 0.750000000000000, 0.194374560000000, 0.167172976666667 ] mass: 12.010700 reduced_to: 7 - symbol: C # 9 coordinates: [ 0.250000000000000, 0.194374560000000, 0.500506310000000 ] mass: 12.010700 reduced_to: 7 - symbol: C # 10 coordinates: [ 0.750000000000000, 0.194374560000000, 0.500506310000000 ] mass: 12.010700 reduced_to: 7 - symbol: C # 11 coordinates: [ 0.250000000000000, 0.194374560000000, 0.833839643333333 ] mass: 12.010700 reduced_to: 7 - symbol: C # 12 coordinates: [ 0.750000000000000, 0.194374560000000, 0.833839643333333 ] mass: 12.010700 reduced_to: 7 - symbol: C # 13 coordinates: [ 0.000000000000000, 0.305625440000000, 0.000506310000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 14 coordinates: [ 0.500000000000000, 0.305625440000000, 0.000506310000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 15 coordinates: [ 0.000000000000000, 0.305625440000000, 0.333839643333333 ] mass: 12.010700 reduced_to: 1 - symbol: C # 16 coordinates: [ 0.500000000000000, 0.305625440000000, 0.333839643333333 ] mass: 12.010700 reduced_to: 1 - symbol: C # 17 coordinates: [ 0.000000000000000, 0.305625440000000, 0.667172976666667 ] mass: 12.010700 reduced_to: 1 - 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symbol: F # 81 coordinates: [ 0.427619695000000, 0.630954750000000, 0.533635133333333 ] mass: 18.998403 reduced_to: 43 - symbol: F # 82 coordinates: [ 0.927619695000000, 0.630954750000000, 0.533635133333333 ] mass: 18.998403 reduced_to: 43 - symbol: F # 83 coordinates: [ 0.427619695000000, 0.630954750000000, 0.866968466666667 ] mass: 18.998403 reduced_to: 43 - symbol: F # 84 coordinates: [ 0.927619695000000, 0.630954750000000, 0.866968466666667 ] mass: 18.998403 reduced_to: 43 - symbol: F # 85 coordinates: [ 0.427619695000000, 0.369045250000000, 0.033635133333333 ] mass: 18.998403 reduced_to: 49 - symbol: F # 86 coordinates: [ 0.927619695000000, 0.369045250000000, 0.033635133333333 ] mass: 18.998403 reduced_to: 49 - symbol: F # 87 coordinates: [ 0.427619695000000, 0.369045250000000, 0.366968466666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 88 coordinates: [ 0.927619695000000, 0.369045250000000, 0.366968466666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 89 coordinates: [ 0.427619695000000, 0.369045250000000, 0.700301800000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 90 coordinates: [ 0.927619695000000, 0.369045250000000, 0.700301800000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 91 coordinates: [ 0.072380305000000, 0.630954750000000, 0.200301800000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 92 coordinates: [ 0.572380305000000, 0.630954750000000, 0.200301800000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 93 coordinates: [ 0.072380305000000, 0.630954750000000, 0.533635133333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 94 coordinates: [ 0.572380305000000, 0.630954750000000, 0.533635133333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 95 coordinates: [ 0.072380305000000, 0.630954750000000, 0.866968466666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 96 coordinates: [ 0.572380305000000, 0.630954750000000, 0.866968466666667 ] mass: 18.998403 reduced_to: 55 - symbol: Cl # 97 coordinates: [ 0.250000000000000, 0.632071820000000, 0.030723793333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.750000000000000, 0.632071820000000, 0.030723793333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.250000000000000, 0.632071820000000, 0.364057126666667 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.750000000000000, 0.632071820000000, 0.364057126666667 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.250000000000000, 0.632071820000000, 0.697390460000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 102 coordinates: [ 0.750000000000000, 0.632071820000000, 0.697390460000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 103 coordinates: [ 0.250000000000000, 0.367928180000000, 0.197390460000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 104 coordinates: [ 0.750000000000000, 0.367928180000000, 0.197390460000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 105 coordinates: [ 0.250000000000000, 0.367928180000000, 0.530723793333333 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 106 coordinates: [ 0.750000000000000, 0.367928180000000, 0.530723793333333 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 107 coordinates: [ 0.250000000000000, 0.367928180000000, 0.864057126666667 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 108 coordinates: [ 0.750000000000000, 0.367928180000000, 0.864057126666667 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 109 coordinates: [ 0.000000000000000, 0.132071820000000, 0.030723793333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 110 coordinates: [ 0.500000000000000, 0.132071820000000, 0.030723793333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 111 coordinates: [ 0.000000000000000, 0.132071820000000, 0.364057126666667 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 112 coordinates: [ 0.500000000000000, 0.132071820000000, 0.364057126666667 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 113 coordinates: [ 0.000000000000000, 0.132071820000000, 0.697390460000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 114 coordinates: [ 0.500000000000000, 0.132071820000000, 0.697390460000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 115 coordinates: [ 0.000000000000000, 0.867928180000000, 0.197390460000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 116 coordinates: [ 0.500000000000000, 0.867928180000000, 0.197390460000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 117 coordinates: [ 0.000000000000000, 0.867928180000000, 0.530723793333333 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 118 coordinates: [ 0.500000000000000, 0.867928180000000, 0.530723793333333 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 119 coordinates: [ 0.000000000000000, 0.867928180000000, 0.864057126666667 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 120 coordinates: [ 0.500000000000000, 0.867928180000000, 0.864057126666667 ] mass: 35.453000 reduced_to: 103born_effective_charge:- # 1 (C) - [ 2.063000150000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.780006450000000, -0.209726440000000 ] - [ -0.000000000000000, -0.151339610000000, 2.062793290000000 ]- # 2 (C) - [ 2.063000150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.780006450000000, 0.209726440000000 ] - [ 0.000000000000000, 0.151339610000000, 2.062793290000000 ]- # 3 (F) - [ -0.318764050000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.516288220000000, 0.257667750000000 ] - 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