# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/77adb8e7-08d5-4e79-b847-52b208bfb64e/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 Mn(GaS2)2 / I-4 (82) / materials id 20025](https://mdr.nims.go.jp/datasets/62806da9-3b2a-44bf-a07e-5e3228d1ac6f) ## 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: "I-4" number: 82 Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.585507665000000, 2.585507665000000, 5.141488405000000 ] # a - [ 2.585507665000000, -2.585507665000000, 5.141488405000000 ] # b - [ 2.585507665000000, 2.585507665000000, -5.141488405000000 ] # c points: - symbol: S # 1 coordinates: [ 0.625993560000000, 0.150804320000000, 0.028984600000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.402991040000000, 0.374006440000000, 0.524810760000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.849195680000000, 0.878180280000000, 0.475189240000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.121819720000000, 0.597008960000000, 0.971015400000000 ] mass: 32.065000 - symbol: Mn # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 54.938045 - symbol: Ga # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.193385618912872, 0.097248104170333 ] # a* - [ 0.193385618912872, 0.000000000000000, 0.097248104170333 ] # b* - [ 0.193385618912872, 0.193385618912872, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.171015330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.171015330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.282976809999999 ] # c points: - symbol: S # 1 coordinates: [ 0.776897680000000, 0.252086920000000, 0.373906640000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.247913080000000, 0.276897680000000, 0.126093360000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.752086920000000, 0.723102320000000, 0.126093360000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.223102320000000, 0.747913080000000, 0.373906640000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.276897680000000, 0.752086920000000, 0.873906640000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.747913080000000, 0.776897680000000, 0.626093360000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 7 coordinates: [ 0.252086920000000, 0.223102320000000, 0.626093360000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 8 coordinates: [ 0.723102320000000, 0.247913080000000, 0.873906640000000 ] mass: 32.065000 reduced_to: 4 - symbol: Mn # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 9 - symbol: Mn # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 12 - symbol: Ga # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 12supercell: lattice: - [ 10.342030660000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.342030660000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.565953619999998 ] # c points: - symbol: S # 1 coordinates: [ 0.388448840000000, 0.126043460000000, 0.186953320000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.888448840000000, 0.126043460000000, 0.186953320000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.388448840000000, 0.626043460000000, 0.186953320000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.888448840000000, 0.626043460000000, 0.186953320000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.388448840000000, 0.126043460000000, 0.686953320000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.888448840000000, 0.126043460000000, 0.686953320000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.388448840000000, 0.626043460000000, 0.686953320000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.888448840000000, 0.626043460000000, 0.686953320000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: S # 63 coordinates: [ 0.361551160000000, 0.623956540000000, 0.936953320000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 64 coordinates: [ 0.861551160000000, 0.623956540000000, 0.936953320000000 ] mass: 32.065000 reduced_to: 25 - symbol: Mn # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Ga # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 98 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 99 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 102 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 103 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 104 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 89 - symbol: Ga # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 89born_effective_charge:- # 1 (S) - [ -0.588639560000000, 0.147273240000000, 0.882880880000000 ] - [ -1.044604340000000, -0.579279960000000, -0.195787860000000 ] - [ -1.376971080000000, -0.082953830000000, -0.724475930000000 ]- # 2 (S) - [ -0.579279960000000, 1.044604340000000, -0.195787860000000 ] - [ -0.147273240000000, -0.588639560000000, -0.882880880000000 ] - [ -0.082953830000000, 1.376971080000000, -0.724475930000000 ]- # 3 (S) - [ -0.579279960000000, 1.044604340000000, 0.195787860000000 ] - [ -0.147273240000000, -0.588639560000000, 0.882880880000000 ] - [ 0.082953830000000, -1.376971080000000, -0.724475930000000 ]- # 4 (S) - [ -0.588639560000000, 0.147273240000000, -0.882880880000000 ] - [ -1.044604340000000, -0.579279960000000, 0.195787860000000 ] - [ 1.376971080000000, 0.082953830000000, -0.724475930000000 ]- # 5 (Mn) - [ -2.260820940000000, -0.841785520000000, 0.000000000000000 ] - [ 0.841785520000000, -2.260820940000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.518992850000000 ]- # 6 (Ga) - [ 2.686183300000000, -0.918694840000000, 0.000000000000000 ] - [ 0.918694840000000, 2.686183300000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.164573690000000 ]- # 7 (Ga) - [ 1.910476680000000, -0.623274800000000, 0.000000000000000 ] - [ 0.623274800000000, 1.910476680000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.252322870000000 ]dielectric_constant: - [ 77.660936789999994, 0.000019720000000, 0.000000000000000 ] - [ -0.000019720000000, 77.660936789999994, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 64.435269579999996 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0816827400000000, -0.0191892500000000, 0.0213421400000000 ] - [ 0.0005609300000000, -0.0002445500000000, -0.0001931400000000 ] - [ -0.0006572300000000, 0.0001513900000000, 0.0005138100000000 ] - [ -0.0007762500000000, -0.0002478800000000, -0.0014319400000000 ] - [ 0.0011975700000000, -0.0003095300000000, 0.0001183300000000 ] - [ 0.0003022800000000, -0.0002594000000000, -0.0003799700000000 ] - [ -0.0005575100000000, -0.0001593700000000, -0.0002028400000000 ] - [ -0.0001587100000000, 0.0000310100000000, -0.0005722000000000 ] - [ 0.0019220500000000, 0.0023509300000000, 0.0026023800000000 ] - [ -0.0010009700000000, -0.0008341200000000, -0.0001238100000000 ] - [ 0.0009068500000000, -0.0007303300000000, -0.0005569700000000 ] - 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