# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9beb6b5e-d463-4105-a052-008c629b4506/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 BaLa2Cl8 / C2/m (12) / materials id 771973](https://mdr.nims.go.jp/datasets/dda75dbd-c41d-474b-8adc-ebce5d5c7331) ## 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/m" number: 12 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, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.320774005000000, -6.340279405000000, -0.023376095000000 ] # a - [ 4.320774005000000, 6.340279405000000, -0.023376095000000 ] # b - [ -1.240947200000000, 0.000000000000000, 5.261844620000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: La # 2 coordinates: [ 0.319540380000000, 0.680459620000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.680459620000000, 0.319540380000000, 0.500000000000000 ] mass: 138.905470 - symbol: Cl # 4 coordinates: [ 0.321491520000000, 0.060255720000000, 0.579162000000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.060255720000000, 0.321491520000000, 0.579162000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.380574720000000, 0.380574720000000, 0.194549490000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.753779260000000, 0.246220740000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.246220740000000, 0.753779260000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.619425280000000, 0.619425280000000, 0.805450510000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.939744280000000, 0.678508480000000, 0.420838000000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.678508480000000, 0.939744280000000, 0.420838000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.115867846307578, -0.078860877898488, 0.027326135572095 ] # a* - [ 0.115867846307578, 0.078860877898488, 0.027326135572095 ] # b* - [ 0.001029501240852, 0.000000000000000, 0.190290217403309 ] # c*unit_cell: lattice: - [ 8.641548009999999, 0.000000000000000, -0.046752190000000 ] # a - [ 0.000000000000000, 12.680558810000001, 0.000000000000000 ] # b - [ -1.240947200000000, 0.000000000000000, 5.261844620000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.500000000000000, 0.180459620000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.500000000000000, 0.819540380000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.000000000000000, 0.680459620000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 6 coordinates: [ 0.000000000000000, 0.319540380000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: Cl # 7 coordinates: [ 0.190873620000000, 0.869382100000000, 0.579162000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.190873620000000, 0.130617900000000, 0.579162000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.380574720000000, 0.000000000000000, 0.194549490000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.746220740000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.253779260000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.619425280000000, 0.000000000000000, 0.805450510000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.809126380000000, 0.869382100000000, 0.420838000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.809126380000000, 0.130617900000000, 0.420838000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.690873620000000, 0.369382100000000, 0.579162000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 16 coordinates: [ 0.690873620000000, 0.630617900000000, 0.579162000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 17 coordinates: [ 0.880574720000000, 0.500000000000000, 0.194549490000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.246220740000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.753779260000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 20 coordinates: [ 0.119425280000000, 0.500000000000000, 0.805450510000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 21 coordinates: [ 0.309126380000000, 0.369382100000000, 0.420838000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 22 coordinates: [ 0.309126380000000, 0.630617900000000, 0.420838000000000 ] mass: 35.453000 reduced_to: 14supercell: lattice: - [ 17.283096019999999, 0.000000000000000, -0.093504380000000 ] # a - [ 0.000000000000000, 12.680558810000001, 0.000000000000000 ] # b - [ -3.722841600000000, 0.000000000000000, 15.785533859999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 137.327000 reduced_to: 1 - symbol: La # 13 coordinates: [ 0.250000000000000, 0.180459620000000, 0.166666666666667 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.750000000000000, 0.180459620000000, 0.166666666666667 ] mass: 138.905470 reduced_to: 13 - 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symbol: Cl # 96 coordinates: [ 0.845436810000000, 0.630617900000000, 0.859720666666667 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 97 coordinates: [ 0.440287360000000, 0.500000000000000, 0.064849830000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 98 coordinates: [ 0.940287360000000, 0.500000000000000, 0.064849830000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 99 coordinates: [ 0.440287360000000, 0.500000000000000, 0.398183163333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 100 coordinates: [ 0.940287360000000, 0.500000000000000, 0.398183163333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 101 coordinates: [ 0.440287360000000, 0.500000000000000, 0.731516496666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 102 coordinates: [ 0.940287360000000, 0.500000000000000, 0.731516496666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 103 coordinates: [ 0.000000000000000, 0.246220740000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 104 coordinates: [ 0.500000000000000, 0.246220740000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 105 coordinates: [ 0.000000000000000, 0.246220740000000, 0.333333333333333 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 106 coordinates: [ 0.500000000000000, 0.246220740000000, 0.333333333333333 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 107 coordinates: [ 0.000000000000000, 0.246220740000000, 0.666666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 108 coordinates: [ 0.500000000000000, 0.246220740000000, 0.666666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 109 coordinates: [ 0.000000000000000, 0.753779260000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 110 coordinates: [ 0.500000000000000, 0.753779260000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 111 coordinates: [ 0.000000000000000, 0.753779260000000, 0.333333333333333 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 112 coordinates: [ 0.500000000000000, 0.753779260000000, 0.333333333333333 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 113 coordinates: [ 0.000000000000000, 0.753779260000000, 0.666666666666667 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 114 coordinates: [ 0.500000000000000, 0.753779260000000, 0.666666666666667 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 115 coordinates: [ 0.059712640000000, 0.500000000000000, 0.268483503333333 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 116 coordinates: [ 0.559712640000000, 0.500000000000000, 0.268483503333333 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 117 coordinates: [ 0.059712640000000, 0.500000000000000, 0.601816836666667 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 118 coordinates: [ 0.559712640000000, 0.500000000000000, 0.601816836666667 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 119 coordinates: [ 0.059712640000000, 0.500000000000000, 0.935150170000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 120 coordinates: [ 0.559712640000000, 0.500000000000000, 0.935150170000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 121 coordinates: [ 0.154563190000000, 0.369382100000000, 0.140279333333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 122 coordinates: [ 0.654563190000000, 0.369382100000000, 0.140279333333333 ] mass: 35.453000 reduced_to: 73 - 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