# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3a7b8356-8296-4a9a-b298-904e7b8df124/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 AlBiTeCl4 / I-4 (82) / materials id 628665](https://mdr.nims.go.jp/datasets/f7ccc897-3224-4d5d-9cd7-bc41164a524d) ## 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: "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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -6.087779530000000, 6.087779470000000, 5.780920615000000 ] # a - [ 6.087779530000000, -6.087779470000000, 5.780920615000000 ] # b - [ 6.087779470000000, 6.087779530000000, -5.780920615000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.120631090000000, 0.348547140000000, 0.375885750000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.255254660000000, 0.879368910000000, 0.227916050000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.651452860000000, 0.027338610000000, 0.772083950000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.972661390000000, 0.744745340000000, 0.624114250000000 ] mass: 26.981539 - symbol: Bi # 5 coordinates: [ 0.437064770000000, 0.542077680000000, 0.225693510000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.788628740000000, 0.562935230000000, 0.105012910000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.457922320000000, 0.683615830000000, 0.894987090000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.316384170000000, 0.211371260000000, 0.774306490000000 ] mass: 208.980400 - symbol: Te # 9 coordinates: [ 0.694782760000000, 0.795028650000000, 0.215402250000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.204971350000000, 0.420373600000000, 0.899754110000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.579626400000000, 0.479380510000000, 0.784597750000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.520619490000000, 0.305217240000000, 0.100245890000000 ] mass: 127.600000 - symbol: Cl # 13 coordinates: [ 0.035000780000000, 0.796827190000000, 0.458146750000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.338680440000000, 0.576854030000000, 0.541853250000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.398247340000000, 0.916533350000000, 0.114580110000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.423145970000000, 0.964999220000000, 0.761826410000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.745154900000000, 0.934785090000000, 0.913779730000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.083466650000000, 0.198046760000000, 0.481713990000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.913933930000000, 0.361562520000000, 0.289632710000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.375698780000000, 0.086066070000000, 0.447628590000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.716332770000000, 0.601752660000000, 0.518286010000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.168624830000000, 0.254845100000000, 0.189630190000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.801953240000000, 0.283667230000000, 0.885419890000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.638437480000000, 0.928070190000000, 0.552371410000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.065214910000000, 0.978994640000000, 0.810369810000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.021005360000000, 0.831375170000000, 0.086220270000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.203172810000000, 0.661319560000000, 0.238173590000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.071929810000000, 0.624301220000000, 0.710367290000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.000000000404737, 0.082131752636573, 0.086491414309103 ] # a* - [ 0.082131752636573, 0.000000000404737, 0.086491414309103 ] # b* - [ 0.082131752231836, 0.082131753041310, 0.000000000000000 ] # c*unit_cell: lattice: - [ 12.175559000000000, 0.000000060000000, 0.000000000000000 ] # a - [ -0.000000060000000, 12.175559000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.561841230000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.801900900000000, 0.573984850000000, 0.546646240000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.926015150000000, 0.301900900000000, 0.953353760000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.573984850000000, 0.198099100000000, 0.453353760000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.698099100000000, 0.926015150000000, 0.046646240000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.301900900000000, 0.073984850000000, 0.046646240000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.426015150000000, 0.801900900000000, 0.453353760000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 7 coordinates: [ 0.073984850000000, 0.698099100000000, 0.953353760000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 8 coordinates: [ 0.198099100000000, 0.426015150000000, 0.546646240000000 ] mass: 26.981539 reduced_to: 4 - symbol: Bi # 9 coordinates: [ 0.165353210000000, 0.060340300000000, 0.376724470000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.939659700000000, 0.165353210000000, 0.623275530000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.060340300000000, 0.834646790000000, 0.623275530000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.834646790000000, 0.939659700000000, 0.376724470000000 ] mass: 208.980400 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.665353210000000, 0.560340300000000, 0.876724470000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 14 coordinates: [ 0.439659700000000, 0.665353210000000, 0.123275530000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 15 coordinates: [ 0.560340300000000, 0.334646790000000, 0.123275530000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 16 coordinates: [ 0.334646790000000, 0.439659700000000, 0.876724470000000 ] mass: 208.980400 reduced_to: 12 - symbol: Te # 17 coordinates: [ 0.657824070000000, 0.557578180000000, 0.137204580000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.557578180000000, 0.342175930000000, 0.862795420000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.842175930000000, 0.942421820000000, 0.637204580000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.942421820000000, 0.157824070000000, 0.362795420000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.157824070000000, 0.057578180000000, 0.637204580000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 22 coordinates: [ 0.057578180000000, 0.842175930000000, 0.362795420000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 23 coordinates: [ 0.342175930000000, 0.442421820000000, 0.137204580000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 24 coordinates: [ 0.442421820000000, 0.657824070000000, 0.862795420000000 ] mass: 127.600000 reduced_to: 20 - symbol: Cl # 25 coordinates: [ 0.609986580000000, 0.848160170000000, 0.186840610000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.890013420000000, 0.651839830000000, 0.686840610000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.816433060000000, 0.298147050000000, 0.100100290000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.651839830000000, 0.109986580000000, 0.313159390000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.551704960000000, 0.362074770000000, 0.383080130000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.798147050000000, 0.683566940000000, 0.399899710000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.868630650000000, 0.421002060000000, 0.492931870000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.078997940000000, 0.368630650000000, 0.007068130000000 ] mass: 35.453000 reduced_to: 32 - 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symbol: Cl # 42 coordinates: [ 0.390013420000000, 0.151839830000000, 0.186840610000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 43 coordinates: [ 0.316433060000000, 0.798147050000000, 0.600100290000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 44 coordinates: [ 0.151839830000000, 0.609986580000000, 0.813159390000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 45 coordinates: [ 0.051704960000000, 0.862074770000000, 0.883080130000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 46 coordinates: [ 0.298147050000000, 0.183566940000000, 0.899899710000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 47 coordinates: [ 0.368630650000000, 0.921002060000000, 0.992931870000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 48 coordinates: [ 0.578997940000000, 0.868630650000000, 0.507068130000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 49 coordinates: [ 0.201852950000000, 0.316433060000000, 0.399899710000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 50 coordinates: [ 0.137925230000000, 0.051704960000000, 0.116919870000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 51 coordinates: [ 0.183566940000000, 0.701852950000000, 0.100100290000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 52 coordinates: [ 0.921002060000000, 0.631369350000000, 0.007068130000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 53 coordinates: [ 0.862074770000000, 0.948295040000000, 0.116919870000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 54 coordinates: [ 0.948295040000000, 0.137925230000000, 0.883080130000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 55 coordinates: [ 0.348160170000000, 0.890013420000000, 0.313159390000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 56 coordinates: [ 0.131369350000000, 0.578997940000000, 0.492931870000000 ] mass: 35.453000 reduced_to: 40supercell: lattice: - [ 12.175559000000000, 0.000000060000000, 0.000000000000000 ] # a - [ -0.000000060000000, 12.175559000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.123682460000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.801900900000000, 0.573984850000000, 0.273323120000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.801900900000000, 0.573984850000000, 0.773323120000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.926015150000000, 0.301900900000000, 0.476676880000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.926015150000000, 0.301900900000000, 0.976676880000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 5 coordinates: [ 0.573984850000000, 0.198099100000000, 0.226676880000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.573984850000000, 0.198099100000000, 0.726676880000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.698099100000000, 0.926015150000000, 0.023323120000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.698099100000000, 0.926015150000000, 0.523323120000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.301900900000000, 0.073984850000000, 0.023323120000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.301900900000000, 0.073984850000000, 0.523323120000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.426015150000000, 0.801900900000000, 0.226676880000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 12 coordinates: [ 0.426015150000000, 0.801900900000000, 0.726676880000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 13 coordinates: [ 0.073984850000000, 0.698099100000000, 0.476676880000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 14 coordinates: [ 0.073984850000000, 0.698099100000000, 0.976676880000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 15 coordinates: [ 0.198099100000000, 0.426015150000000, 0.273323120000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 16 coordinates: [ 0.198099100000000, 0.426015150000000, 0.773323120000000 ] mass: 26.981539 reduced_to: 7 - symbol: Bi # 17 coordinates: [ 0.165353210000000, 0.060340300000000, 0.188362235000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.165353210000000, 0.060340300000000, 0.688362235000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 19 coordinates: [ 0.939659700000000, 0.165353210000000, 0.311637765000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 20 coordinates: [ 0.939659700000000, 0.165353210000000, 0.811637765000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 21 coordinates: [ 0.060340300000000, 0.834646790000000, 0.311637765000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 22 coordinates: [ 0.060340300000000, 0.834646790000000, 0.811637765000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 23 coordinates: [ 0.834646790000000, 0.939659700000000, 0.188362235000000 ] mass: 208.980400 reduced_to: 23 - symbol: Bi # 24 coordinates: [ 0.834646790000000, 0.939659700000000, 0.688362235000000 ] mass: 208.980400 reduced_to: 23 - symbol: Bi # 25 coordinates: [ 0.665353210000000, 0.560340300000000, 0.438362235000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 26 coordinates: [ 0.665353210000000, 0.560340300000000, 0.938362235000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 27 coordinates: [ 0.439659700000000, 0.665353210000000, 0.061637765000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 28 coordinates: [ 0.439659700000000, 0.665353210000000, 0.561637765000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 29 coordinates: [ 0.560340300000000, 0.334646790000000, 0.061637765000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 30 coordinates: [ 0.560340300000000, 0.334646790000000, 0.561637765000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 31 coordinates: [ 0.334646790000000, 0.439659700000000, 0.438362235000000 ] mass: 208.980400 reduced_to: 23 - symbol: Bi # 32 coordinates: [ 0.334646790000000, 0.439659700000000, 0.938362235000000 ] mass: 208.980400 reduced_to: 23 - symbol: Te # 33 coordinates: [ 0.657824070000000, 0.557578180000000, 0.068602290000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.657824070000000, 0.557578180000000, 0.568602290000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.557578180000000, 0.342175930000000, 0.431397710000000 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 36 coordinates: [ 0.557578180000000, 0.342175930000000, 0.931397710000000 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 37 coordinates: [ 0.842175930000000, 0.942421820000000, 0.318602290000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.842175930000000, 0.942421820000000, 0.818602290000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.942421820000000, 0.157824070000000, 0.181397710000000 ] mass: 127.600000 reduced_to: 39 - symbol: Te # 40 coordinates: [ 0.942421820000000, 0.157824070000000, 0.681397710000000 ] mass: 127.600000 reduced_to: 39 - symbol: Te # 41 coordinates: [ 0.157824070000000, 0.057578180000000, 0.318602290000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 42 coordinates: [ 0.157824070000000, 0.057578180000000, 0.818602290000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 43 coordinates: [ 0.057578180000000, 0.842175930000000, 0.181397710000000 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 44 coordinates: [ 0.057578180000000, 0.842175930000000, 0.681397710000000 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 45 coordinates: [ 0.342175930000000, 0.442421820000000, 0.068602290000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.342175930000000, 0.442421820000000, 0.568602290000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 47 coordinates: [ 0.442421820000000, 0.657824070000000, 0.431397710000000 ] mass: 127.600000 reduced_to: 39 - symbol: Te # 48 coordinates: [ 0.442421820000000, 0.657824070000000, 0.931397710000000 ] mass: 127.600000 reduced_to: 39 - symbol: Cl # 49 coordinates: [ 0.609986580000000, 0.848160170000000, 0.093420305000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.609986580000000, 0.848160170000000, 0.593420305000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.890013420000000, 0.651839830000000, 0.343420305000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.890013420000000, 0.651839830000000, 0.843420305000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 53 coordinates: [ 0.816433060000000, 0.298147050000000, 0.050050145000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.816433060000000, 0.298147050000000, 0.550050145000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.651839830000000, 0.109986580000000, 0.156579695000000 ] mass: 35.453000 reduced_to: 55 - 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