# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f4385d94-5f27-4ffc-b00c-1e6feefd0114/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 Ag5Te2Cl / Pnma (62) / materials id 573465](https://mdr.nims.go.jp/datasets/8cf2f1ca-ab1b-470c-be75-acafea2e2a51) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.389191560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.865174760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.590157180000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.621035470000000, 0.926423410000000, 0.078735900000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.485852240000000, 0.640770120000000, 0.886633880000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.378964530000000, 0.073576590000000, 0.921264100000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.014147760000000, 0.359229880000000, 0.386633880000000 ] mass: 107.868200 - symbol: Ag # 5 coordinates: [ 0.871305930000000, 0.896177250000000, 0.920087520000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.878964530000000, 0.426423410000000, 0.578735900000000 ] mass: 107.868200 - symbol: Ag # 7 coordinates: [ 0.371305930000000, 0.603822750000000, 0.579912480000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.628694070000000, 0.396177250000000, 0.420087520000000 ] mass: 107.868200 - symbol: Ag # 9 coordinates: [ 0.878964530000000, 0.073576590000000, 0.578735900000000 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.128694070000000, 0.103822750000000, 0.079912480000000 ] mass: 107.868200 - symbol: Ag # 11 coordinates: [ 0.121035470000000, 0.926423410000000, 0.421264100000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.936159370000000, 0.750000000000000, 0.433247240000000 ] mass: 107.868200 - symbol: Ag # 13 coordinates: [ 0.985852240000000, 0.640770120000000, 0.613366120000000 ] mass: 107.868200 - symbol: Ag # 14 coordinates: [ 0.772593360000000, 0.353719560000000, 0.791401760000000 ] mass: 107.868200 - symbol: Ag # 15 coordinates: [ 0.436159370000000, 0.750000000000000, 0.066752760000000 ] mass: 107.868200 - symbol: Ag # 16 coordinates: [ 0.227406640000000, 0.853719560000000, 0.208598240000000 ] mass: 107.868200 - symbol: Ag # 17 coordinates: [ 0.063840630000000, 0.250000000000000, 0.566752760000000 ] mass: 107.868200 - symbol: Ag # 18 coordinates: [ 0.563840630000000, 0.250000000000000, 0.933247240000000 ] mass: 107.868200 - symbol: Ag # 19 coordinates: [ 0.358001630000000, 0.250000000000000, 0.391092950000000 ] mass: 107.868200 - symbol: Ag # 20 coordinates: [ 0.621035470000000, 0.573576590000000, 0.078735900000000 ] mass: 107.868200 - symbol: Ag # 21 coordinates: [ 0.858001630000000, 0.250000000000000, 0.108907050000000 ] mass: 107.868200 - symbol: Ag # 22 coordinates: [ 0.727406640000000, 0.853719560000000, 0.291401760000000 ] mass: 107.868200 - symbol: Ag # 23 coordinates: [ 0.871305930000000, 0.603822750000000, 0.920087520000000 ] mass: 107.868200 - symbol: Ag # 24 coordinates: [ 0.485852240000000, 0.859229880000000, 0.886633880000000 ] mass: 107.868200 - symbol: Ag # 25 coordinates: [ 0.378964530000000, 0.426423410000000, 0.921264100000000 ] mass: 107.868200 - symbol: Ag # 26 coordinates: [ 0.141998370000000, 0.750000000000000, 0.891092950000000 ] mass: 107.868200 - symbol: Ag # 27 coordinates: [ 0.227406640000000, 0.646280440000000, 0.208598240000000 ] mass: 107.868200 - symbol: Ag # 28 coordinates: [ 0.128694070000000, 0.396177250000000, 0.079912480000000 ] mass: 107.868200 - symbol: Ag # 29 coordinates: [ 0.272593360000000, 0.146280440000000, 0.708598240000000 ] mass: 107.868200 - symbol: Ag # 30 coordinates: [ 0.641998370000000, 0.750000000000000, 0.608907050000000 ] mass: 107.868200 - symbol: Ag # 31 coordinates: [ 0.514147760000000, 0.359229880000000, 0.113366120000000 ] mass: 107.868200 - symbol: Ag # 32 coordinates: [ 0.772593360000000, 0.146280440000000, 0.791401760000000 ] mass: 107.868200 - symbol: Ag # 33 coordinates: [ 0.014147760000000, 0.140770120000000, 0.386633880000000 ] mass: 107.868200 - symbol: Ag # 34 coordinates: [ 0.121035470000000, 0.573576590000000, 0.421264100000000 ] mass: 107.868200 - symbol: Ag # 35 coordinates: [ 0.985852240000000, 0.859229880000000, 0.613366120000000 ] mass: 107.868200 - symbol: Ag # 36 coordinates: [ 0.371305930000000, 0.896177250000000, 0.579912480000000 ] mass: 107.868200 - symbol: Ag # 37 coordinates: [ 0.727406640000000, 0.646280440000000, 0.291401760000000 ] mass: 107.868200 - symbol: Ag # 38 coordinates: [ 0.628694070000000, 0.103822750000000, 0.420087520000000 ] mass: 107.868200 - symbol: Ag # 39 coordinates: [ 0.514147760000000, 0.140770120000000, 0.113366120000000 ] mass: 107.868200 - symbol: Ag # 40 coordinates: [ 0.272593360000000, 0.353719560000000, 0.708598240000000 ] mass: 107.868200 - symbol: Te # 41 coordinates: [ 0.739079630000000, 0.250000000000000, 0.302834290000000 ] mass: 127.600000 - symbol: Te # 42 coordinates: [ 0.290237430000000, 0.415238510000000, 0.514236470000000 ] mass: 127.600000 - symbol: Te # 43 coordinates: [ 0.194551250000000, 0.250000000000000, 0.873979660000000 ] mass: 127.600000 - symbol: Te # 44 coordinates: [ 0.709762570000000, 0.915238510000000, 0.485763530000000 ] mass: 127.600000 - symbol: Te # 45 coordinates: [ 0.694551250000000, 0.250000000000000, 0.626020340000000 ] mass: 127.600000 - symbol: Te # 46 coordinates: [ 0.239079630000000, 0.250000000000000, 0.197165710000000 ] mass: 127.600000 - symbol: Te # 47 coordinates: [ 0.790237430000000, 0.084761490000000, 0.985763530000000 ] mass: 127.600000 - symbol: Te # 48 coordinates: [ 0.305448750000000, 0.750000000000000, 0.373979660000000 ] mass: 127.600000 - symbol: Te # 49 coordinates: [ 0.209762570000000, 0.584761490000000, 0.014236470000000 ] mass: 127.600000 - 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symbol: Cl # 60 coordinates: [ 0.496307420000000, 0.999826270000000, 0.249471400000000 ] mass: 35.453000 - symbol: Cl # 61 coordinates: [ 0.496307420000000, 0.500173730000000, 0.249471400000000 ] mass: 35.453000 - symbol: Cl # 62 coordinates: [ 0.003692580000000, 0.499826270000000, 0.749471400000000 ] mass: 35.453000 - symbol: Cl # 63 coordinates: [ 0.003692580000000, 0.000173730000000, 0.749471400000000 ] mass: 35.453000 - symbol: Cl # 64 coordinates: [ 0.996307420000000, 0.999826270000000, 0.250528600000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.135332802226067, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.072123144302871, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.073582666245513 ] # c*unit_cell: lattice: - [ 7.389191560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.865174760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.590157180000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.621035470000000, 0.926423410000000, 0.078735900000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.485852240000000, 0.640770120000000, 0.886633880000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.378964530000000, 0.073576590000000, 0.921264100000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.014147760000000, 0.359229880000000, 0.386633880000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.871305930000000, 0.896177250000000, 0.920087520000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.878964530000000, 0.426423410000000, 0.578735900000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.371305930000000, 0.603822750000000, 0.579912480000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.628694070000000, 0.396177250000000, 0.420087520000000 ] mass: 107.868200 reduced_to: 8 - symbol: Ag # 9 coordinates: [ 0.878964530000000, 0.073576590000000, 0.578735900000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.128694070000000, 0.103822750000000, 0.079912480000000 ] mass: 107.868200 reduced_to: 10 - 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symbol: Ag # 20 coordinates: [ 0.621035470000000, 0.573576590000000, 0.078735900000000 ] mass: 107.868200 reduced_to: 20 - symbol: Ag # 21 coordinates: [ 0.858001630000000, 0.250000000000000, 0.108907050000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 22 coordinates: [ 0.727406640000000, 0.853719560000000, 0.291401760000000 ] mass: 107.868200 reduced_to: 22 - symbol: Ag # 23 coordinates: [ 0.871305930000000, 0.603822750000000, 0.920087520000000 ] mass: 107.868200 reduced_to: 23 - symbol: Ag # 24 coordinates: [ 0.485852240000000, 0.859229880000000, 0.886633880000000 ] mass: 107.868200 reduced_to: 24 - symbol: Ag # 25 coordinates: [ 0.378964530000000, 0.426423410000000, 0.921264100000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.141998370000000, 0.750000000000000, 0.891092950000000 ] mass: 107.868200 reduced_to: 26 - symbol: Ag # 27 coordinates: [ 0.227406640000000, 0.646280440000000, 0.208598240000000 ] mass: 107.868200 reduced_to: 27 - symbol: Ag # 28 coordinates: [ 0.128694070000000, 0.396177250000000, 0.079912480000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 29 coordinates: [ 0.272593360000000, 0.146280440000000, 0.708598240000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 30 coordinates: [ 0.641998370000000, 0.750000000000000, 0.608907050000000 ] mass: 107.868200 reduced_to: 30 - symbol: Ag # 31 coordinates: [ 0.514147760000000, 0.359229880000000, 0.113366120000000 ] mass: 107.868200 reduced_to: 31 - symbol: Ag # 32 coordinates: [ 0.772593360000000, 0.146280440000000, 0.791401760000000 ] mass: 107.868200 reduced_to: 32 - symbol: Ag # 33 coordinates: [ 0.014147760000000, 0.140770120000000, 0.386633880000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.121035470000000, 0.573576590000000, 0.421264100000000 ] mass: 107.868200 reduced_to: 34 - symbol: Ag # 35 coordinates: [ 0.985852240000000, 0.859229880000000, 0.613366120000000 ] mass: 107.868200 reduced_to: 35 - symbol: Ag # 36 coordinates: [ 0.371305930000000, 0.896177250000000, 0.579912480000000 ] mass: 107.868200 reduced_to: 36 - symbol: Ag # 37 coordinates: [ 0.727406640000000, 0.646280440000000, 0.291401760000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 38 coordinates: [ 0.628694070000000, 0.103822750000000, 0.420087520000000 ] mass: 107.868200 reduced_to: 38 - symbol: Ag # 39 coordinates: [ 0.514147760000000, 0.140770120000000, 0.113366120000000 ] mass: 107.868200 reduced_to: 39 - symbol: Ag # 40 coordinates: [ 0.272593360000000, 0.353719560000000, 0.708598240000000 ] mass: 107.868200 reduced_to: 40 - symbol: Te # 41 coordinates: [ 0.739079630000000, 0.250000000000000, 0.302834290000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.290237430000000, 0.415238510000000, 0.514236470000000 ] mass: 127.600000 reduced_to: 42 - symbol: Te # 43 coordinates: [ 0.194551250000000, 0.250000000000000, 0.873979660000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.709762570000000, 0.915238510000000, 0.485763530000000 ] mass: 127.600000 reduced_to: 44 - symbol: Te # 45 coordinates: [ 0.694551250000000, 0.250000000000000, 0.626020340000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.239079630000000, 0.250000000000000, 0.197165710000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 47 coordinates: [ 0.790237430000000, 0.084761490000000, 0.985763530000000 ] mass: 127.600000 reduced_to: 47 - symbol: Te # 48 coordinates: [ 0.305448750000000, 0.750000000000000, 0.373979660000000 ] mass: 127.600000 reduced_to: 48 - symbol: Te # 49 coordinates: [ 0.209762570000000, 0.584761490000000, 0.014236470000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.209762570000000, 0.915238510000000, 0.014236470000000 ] mass: 127.600000 reduced_to: 50 - symbol: Te # 51 coordinates: [ 0.790237430000000, 0.415238510000000, 0.985763530000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 52 coordinates: [ 0.805448750000000, 0.750000000000000, 0.126020340000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 53 coordinates: [ 0.290237430000000, 0.084761490000000, 0.514236470000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.760920370000000, 0.750000000000000, 0.802834290000000 ] mass: 127.600000 reduced_to: 54 - symbol: Te # 55 coordinates: [ 0.260920370000000, 0.750000000000000, 0.697165710000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.709762570000000, 0.584761490000000, 0.485763530000000 ] mass: 127.600000 reduced_to: 56 - symbol: Cl # 57 coordinates: [ 0.996307420000000, 0.500173730000000, 0.250528600000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.503692580000000, 0.499826270000000, 0.750528600000000 ] mass: 35.453000 reduced_to: 58 - symbol: Cl # 59 coordinates: [ 0.503692580000000, 0.000173730000000, 0.750528600000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 60 coordinates: [ 0.496307420000000, 0.999826270000000, 0.249471400000000 ] mass: 35.453000 reduced_to: 60 - symbol: Cl # 61 coordinates: [ 0.496307420000000, 0.500173730000000, 0.249471400000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.003692580000000, 0.499826270000000, 0.749471400000000 ] mass: 35.453000 reduced_to: 62 - symbol: Cl # 63 coordinates: [ 0.003692580000000, 0.000173730000000, 0.749471400000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 64 coordinates: [ 0.996307420000000, 0.999826270000000, 0.250528600000000 ] mass: 35.453000 reduced_to: 64supercell: lattice: - [ 14.778383120000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.865174760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.590157180000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.310517735000000, 0.926423410000000, 0.078735900000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.810517735000000, 0.926423410000000, 0.078735900000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.242926120000000, 0.640770120000000, 0.886633880000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.742926120000000, 0.640770120000000, 0.886633880000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 5 coordinates: [ 0.189482265000000, 0.073576590000000, 0.921264100000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.689482265000000, 0.073576590000000, 0.921264100000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 7 coordinates: [ 0.007073880000000, 0.359229880000000, 0.386633880000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.507073880000000, 0.359229880000000, 0.386633880000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 9 coordinates: [ 0.435652965000000, 0.896177250000000, 0.920087520000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.935652965000000, 0.896177250000000, 0.920087520000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 11 coordinates: [ 0.439482265000000, 0.426423410000000, 0.578735900000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 12 coordinates: [ 0.939482265000000, 0.426423410000000, 0.578735900000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 13 coordinates: [ 0.185652965000000, 0.603822750000000, 0.579912480000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.685652965000000, 0.603822750000000, 0.579912480000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 15 coordinates: [ 0.314347035000000, 0.396177250000000, 0.420087520000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 16 coordinates: [ 0.814347035000000, 0.396177250000000, 0.420087520000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 17 coordinates: [ 0.439482265000000, 0.073576590000000, 0.578735900000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.939482265000000, 0.073576590000000, 0.578735900000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 19 coordinates: [ 0.064347035000000, 0.103822750000000, 0.079912480000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.564347035000000, 0.103822750000000, 0.079912480000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 21 coordinates: [ 0.060517735000000, 0.926423410000000, 0.421264100000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 22 coordinates: [ 0.560517735000000, 0.926423410000000, 0.421264100000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 23 coordinates: [ 0.468079685000000, 0.750000000000000, 0.433247240000000 ] mass: 107.868200 reduced_to: 23 - symbol: Ag # 24 coordinates: [ 0.968079685000000, 0.750000000000000, 0.433247240000000 ] mass: 107.868200 reduced_to: 23 - symbol: Ag # 25 coordinates: [ 0.492926120000000, 0.640770120000000, 0.613366120000000 ] mass: 107.868200 reduced_to: 25 - 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