# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/868da50f-5cd3-41c0-8e3d-50b03b5c3a10/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 La5AgS8 / I-4 (82) / materials id 37478](https://mdr.nims.go.jp/datasets/ac3ad437-3076-44e0-800e-0a378ccaa044) ## 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, 1 ]primitive_cell: lattice: - [ -4.269882450000000, 4.269882450000000, 4.328115390000000 ] # a - [ 4.269882450000000, -4.269882450000000, 4.328115390000000 ] # b - [ 4.269882450000000, 4.269882450000000, -4.328115390000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: La # 2 coordinates: [ 0.632240290000000, 0.513678420000000, 0.380858690000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.748618400000000, 0.367759710000000, 0.881438130000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.132819730000000, 0.251381600000000, 0.619141310000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.486321580000000, 0.867180270000000, 0.118561870000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 - symbol: S # 7 coordinates: [ 0.384080780000000, 0.143575260000000, 0.400090260000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.223757310000000, 0.472747090000000, 0.110533500000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.856424740000000, 0.256515000000000, 0.240505520000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.743485000000000, 0.983990520000000, 0.599909740000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.362213590000000, 0.113223810000000, 0.889466500000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.527252910000000, 0.637786410000000, 0.751010220000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.886776190000000, 0.776242690000000, 0.248989780000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.016009480000000, 0.615919220000000, 0.759494480000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.117099242392493, 0.115523722208340 ] # a* - [ 0.117099242392493, 0.000000000000000, 0.115523722208340 ] # b* - [ 0.117099242392493, 0.117099242392493, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.539764900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.539764900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.656230780000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.131148410000000, 0.249710280000000, 0.382530010000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.750289720000000, 0.131148410000000, 0.617469990000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.368851590000000, 0.250289720000000, 0.882530010000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.749710280000000, 0.368851590000000, 0.117469990000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.631148410000000, 0.749710280000000, 0.882530010000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 9 coordinates: [ 0.250289720000000, 0.631148410000000, 0.117469990000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 10 coordinates: [ 0.868851590000000, 0.750289720000000, 0.382530010000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 11 coordinates: [ 0.249710280000000, 0.868851590000000, 0.617469990000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 7 - symbol: S # 13 coordinates: [ 0.579792370000000, 0.820297890000000, 0.563782890000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.179761640000000, 0.930771860000000, 0.292985450000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.820297890000000, 0.420207630000000, 0.436217110000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.420207630000000, 0.179702110000000, 0.563782890000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.320238360000000, 0.569228140000000, 0.792985450000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.930771860000000, 0.820238360000000, 0.707014550000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.069228140000000, 0.179761640000000, 0.707014550000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.179702110000000, 0.579792370000000, 0.436217110000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.079792370000000, 0.320297890000000, 0.063782890000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.679761640000000, 0.430771860000000, 0.792985450000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.320297890000000, 0.920207630000000, 0.936217110000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.920207630000000, 0.679702110000000, 0.063782890000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 25 coordinates: [ 0.820238360000000, 0.069228140000000, 0.292985450000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.430771860000000, 0.320238360000000, 0.207014550000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 27 coordinates: [ 0.569228140000000, 0.679761640000000, 0.207014550000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.679702110000000, 0.079792370000000, 0.936217110000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 17.079529800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.079529800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.656230780000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: La # 9 coordinates: [ 0.065574205000000, 0.124855140000000, 0.382530010000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.565574205000000, 0.124855140000000, 0.382530010000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.065574205000000, 0.624855140000000, 0.382530010000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 12 coordinates: [ 0.565574205000000, 0.624855140000000, 0.382530010000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 13 coordinates: [ 0.375144860000000, 0.065574205000000, 0.617469990000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.875144860000000, 0.065574205000000, 0.617469990000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.375144860000000, 0.565574205000000, 0.617469990000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 16 coordinates: [ 0.875144860000000, 0.565574205000000, 0.617469990000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 17 coordinates: [ 0.184425795000000, 0.125144860000000, 0.882530010000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.684425795000000, 0.125144860000000, 0.882530010000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 19 coordinates: [ 0.184425795000000, 0.625144860000000, 0.882530010000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 20 coordinates: [ 0.684425795000000, 0.625144860000000, 0.882530010000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 21 coordinates: [ 0.374855140000000, 0.184425795000000, 0.117469990000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 22 coordinates: [ 0.874855140000000, 0.184425795000000, 0.117469990000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 23 coordinates: [ 0.374855140000000, 0.684425795000000, 0.117469990000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 24 coordinates: [ 0.874855140000000, 0.684425795000000, 0.117469990000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 29 coordinates: [ 0.315574205000000, 0.374855140000000, 0.882530010000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 30 coordinates: [ 0.815574205000000, 0.374855140000000, 0.882530010000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 31 coordinates: [ 0.315574205000000, 0.874855140000000, 0.882530010000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 32 coordinates: [ 0.815574205000000, 0.874855140000000, 0.882530010000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 33 coordinates: [ 0.125144860000000, 0.315574205000000, 0.117469990000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 34 coordinates: [ 0.625144860000000, 0.315574205000000, 0.117469990000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 35 coordinates: [ 0.125144860000000, 0.815574205000000, 0.117469990000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 36 coordinates: [ 0.625144860000000, 0.815574205000000, 0.117469990000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 37 coordinates: [ 0.434425795000000, 0.375144860000000, 0.382530010000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 38 coordinates: [ 0.934425795000000, 0.375144860000000, 0.382530010000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 39 coordinates: [ 0.434425795000000, 0.875144860000000, 0.382530010000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 40 coordinates: [ 0.934425795000000, 0.875144860000000, 0.382530010000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 41 coordinates: [ 0.124855140000000, 0.434425795000000, 0.617469990000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 42 coordinates: [ 0.624855140000000, 0.434425795000000, 0.617469990000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 43 coordinates: [ 0.124855140000000, 0.934425795000000, 0.617469990000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 44 coordinates: [ 0.624855140000000, 0.934425795000000, 0.617469990000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: S # 49 coordinates: [ 0.289896185000000, 0.410148945000000, 0.563782890000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.789896185000000, 0.410148945000000, 0.563782890000000 ] mass: 32.065000 reduced_to: 49 - 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symbol: S # 96 coordinates: [ 0.960103815000000, 0.839851055000000, 0.063782890000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 97 coordinates: [ 0.410119180000000, 0.034614070000000, 0.292985450000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.910119180000000, 0.034614070000000, 0.292985450000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.410119180000000, 0.534614070000000, 0.292985450000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 100 coordinates: [ 0.910119180000000, 0.534614070000000, 0.292985450000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 101 coordinates: [ 0.215385930000000, 0.160119180000000, 0.207014550000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 102 coordinates: [ 0.715385930000000, 0.160119180000000, 0.207014550000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 103 coordinates: [ 0.215385930000000, 0.660119180000000, 0.207014550000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 104 coordinates: [ 0.715385930000000, 0.660119180000000, 0.207014550000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 105 coordinates: [ 0.284614070000000, 0.339880820000000, 0.207014550000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.784614070000000, 0.339880820000000, 0.207014550000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.284614070000000, 0.839880820000000, 0.207014550000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.784614070000000, 0.839880820000000, 0.207014550000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.339851055000000, 0.039896185000000, 0.936217110000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 110 coordinates: [ 0.839851055000000, 0.039896185000000, 0.936217110000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 111 coordinates: [ 0.339851055000000, 0.539896185000000, 0.936217110000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 112 coordinates: [ 0.839851055000000, 0.539896185000000, 0.936217110000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Ag) - 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