# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6a36ff9-bbc9-4c67-a12a-bb978b9498ef/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 ThI4 / P2_1/c (14) / materials id 27697](https://mdr.nims.go.jp/datasets/e27d803e-0486-40ce-b763-ae114d94166f) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.871294510000000, 0.000000000000000, -0.222550500000000 ] # a - [ 0.000000000000000, 8.061213790000000, 0.000000000000000 ] # b - 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symbol: I # 10 coordinates: [ 0.687938660000000, 0.752885200000000, 0.680817670000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.687938660000000, 0.747114800000000, 0.180817670000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.312061340000000, 0.247114800000000, 0.319182330000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.216413690000000, 0.686859050000000, 0.904517940000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.783586310000000, 0.186859050000000, 0.595482060000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.783586310000000, 0.313140950000000, 0.095482060000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.216413690000000, 0.813140950000000, 0.404517940000000 ] mass: 126.904470 - symbol: Th # 17 coordinates: [ 0.995021190000000, 0.487419470000000, 0.316692460000000 ] mass: 232.038060 - symbol: Th # 18 coordinates: [ 0.004978810000000, 0.987419470000000, 0.183307540000000 ] mass: 232.038060 - symbol: Th # 19 coordinates: [ 0.004978810000000, 0.512580530000000, 0.683307540000000 ] mass: 232.038060 - symbol: Th # 20 coordinates: [ 0.995021190000000, 0.012580530000000, 0.816692460000000 ] mass: 232.038060 reciprocal_lattice: # without 2pi - [ 0.128534624213333, 0.000000000000000, 0.052724581231310 ] # a* - [ 0.000000000000000, 0.124050797566057, 0.000000000000000 ] # b* - [ 0.002176984162195, 0.000000000000000, 0.076996832108866 ] # c*unit_cell: lattice: - [ 7.871294510000000, 0.000000000000000, -0.222550500000000 ] # a - [ 0.000000000000000, 8.061213790000000, 0.000000000000000 ] # b - [ -5.389971190000000, 0.000000000000000, 13.139941660000000 ] # c points: - symbol: I # 1 coordinates: [ 0.848555780000000, 0.140391000000000, 0.345697360000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 2 coordinates: [ 0.151444220000000, 0.640391000000000, 0.154302640000000 ] mass: 126.904470 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.151444220000000, 0.859609000000000, 0.654302640000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.848555780000000, 0.359609000000000, 0.845697360000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.755241210000000, 0.912801260000000, 0.942028060000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.244758790000000, 0.412801260000000, 0.557971940000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.244758790000000, 0.087198740000000, 0.057971940000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.755241210000000, 0.587198740000000, 0.442028060000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.312061340000000, 0.252885200000000, 0.819182330000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.687938660000000, 0.752885200000000, 0.680817670000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.687938660000000, 0.747114800000000, 0.180817670000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.312061340000000, 0.247114800000000, 0.319182330000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.216413690000000, 0.686859050000000, 0.904517940000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.783586310000000, 0.186859050000000, 0.595482060000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.783586310000000, 0.313140950000000, 0.095482060000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.216413690000000, 0.813140950000000, 0.404517940000000 ] mass: 126.904470 reduced_to: 16 - symbol: Th # 17 coordinates: [ 0.995021190000000, 0.487419470000000, 0.316692460000000 ] mass: 232.038060 reduced_to: 17 - symbol: Th # 18 coordinates: [ 0.004978810000000, 0.987419470000000, 0.183307540000000 ] mass: 232.038060 reduced_to: 18 - symbol: Th # 19 coordinates: [ 0.004978810000000, 0.512580530000000, 0.683307540000000 ] mass: 232.038060 reduced_to: 19 - symbol: Th # 20 coordinates: [ 0.995021190000000, 0.012580530000000, 0.816692460000000 ] mass: 232.038060 reduced_to: 20supercell: lattice: - [ 15.742589020000000, 0.000000000000000, -0.445101000000000 ] # a - [ 0.000000000000000, 16.122427580000000, 0.000000000000000 ] # b - 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symbol: I # 54 coordinates: [ 0.891793155000000, 0.093429525000000, 0.595482060000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.391793155000000, 0.593429525000000, 0.595482060000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.891793155000000, 0.593429525000000, 0.595482060000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.391793155000000, 0.156570475000000, 0.095482060000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.891793155000000, 0.156570475000000, 0.095482060000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.391793155000000, 0.656570475000000, 0.095482060000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.891793155000000, 0.656570475000000, 0.095482060000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.108206845000000, 0.406570475000000, 0.404517940000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.608206845000000, 0.406570475000000, 0.404517940000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.108206845000000, 0.906570475000000, 0.404517940000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.608206845000000, 0.906570475000000, 0.404517940000000 ] mass: 126.904470 reduced_to: 61 - symbol: Th # 65 coordinates: [ 0.497510595000000, 0.243709735000000, 0.316692460000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 66 coordinates: [ 0.997510595000000, 0.243709735000000, 0.316692460000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 67 coordinates: [ 0.497510595000000, 0.743709735000000, 0.316692460000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 68 coordinates: [ 0.997510595000000, 0.743709735000000, 0.316692460000000 ] mass: 232.038060 reduced_to: 65 - symbol: Th # 69 coordinates: [ 0.002489405000000, 0.493709735000000, 0.183307540000000 ] mass: 232.038060 reduced_to: 69 - symbol: Th # 70 coordinates: [ 0.502489405000000, 0.493709735000000, 0.183307540000000 ] mass: 232.038060 reduced_to: 69 - symbol: Th # 71 coordinates: [ 0.002489405000000, 0.993709735000000, 0.183307540000000 ] mass: 232.038060 reduced_to: 69 - symbol: Th # 72 coordinates: [ 0.502489405000000, 0.993709735000000, 0.183307540000000 ] mass: 232.038060 reduced_to: 69 - symbol: Th # 73 coordinates: [ 0.002489405000000, 0.256290265000000, 0.683307540000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 74 coordinates: [ 0.502489405000000, 0.256290265000000, 0.683307540000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 75 coordinates: [ 0.002489405000000, 0.756290265000000, 0.683307540000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 76 coordinates: [ 0.502489405000000, 0.756290265000000, 0.683307540000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 77 coordinates: [ 0.497510595000000, 0.006290265000000, 0.816692460000000 ] mass: 232.038060 reduced_to: 77 - symbol: Th # 78 coordinates: [ 0.997510595000000, 0.006290265000000, 0.816692460000000 ] mass: 232.038060 reduced_to: 77 - symbol: Th # 79 coordinates: [ 0.497510595000000, 0.506290265000000, 0.816692460000000 ] mass: 232.038060 reduced_to: 77 - symbol: Th # 80 coordinates: [ 0.997510595000000, 0.506290265000000, 0.816692460000000 ] mass: 232.038060 reduced_to: 77born_effective_charge:- # 1 (I) - [ -0.744185000000000, -0.111812690000000, 0.424713490000000 ] - [ -0.089151620000000, -1.964603080000000, -0.313515240000000 ] - [ 0.462495530000000, -0.291951330000000, -0.772841900000000 ]- # 2 (I) - [ -0.744185000000000, 0.111812690000000, 0.424713490000000 ] - [ 0.089151620000000, -1.964603080000000, 0.313515240000000 ] - [ 0.462495530000000, 0.291951330000000, -0.772841900000000 ]- # 3 (I) - [ -0.744185000000000, -0.111812690000000, 0.424713490000000 ] - [ -0.089151620000000, -1.964603080000000, -0.313515240000000 ] - [ 0.462495530000000, -0.291951330000000, -0.772841900000000 ]- # 4 (I) - [ -0.744185000000000, 0.111812690000000, 0.424713490000000 ] - [ 0.089151620000000, -1.964603080000000, 0.313515240000000 ] - [ 0.462495530000000, 0.291951330000000, -0.772841900000000 ]- # 5 (I) - [ -0.992680150000000, -0.230869630000000, 0.704836380000000 ] - [ -0.122089330000000, -0.584167570000000, 0.016512040000000 ] - [ 0.756208740000000, 0.044180220000000, -2.289444600000000 ]- # 6 (I) - [ -0.992680150000000, 0.230869630000000, 0.704836380000000 ] - [ 0.122089330000000, -0.584167570000000, -0.016512040000000 ] - [ 0.756208740000000, -0.044180220000000, -2.289444600000000 ]- # 7 (I) - [ -0.992680150000000, -0.230869630000000, 0.704836380000000 ] - [ -0.122089330000000, -0.584167570000000, 0.016512040000000 ] - [ 0.756208740000000, 0.044180220000000, -2.289444600000000 ]- # 8 (I) - [ -0.992680150000000, 0.230869630000000, 0.704836380000000 ] - [ 0.122089330000000, -0.584167570000000, -0.016512040000000 ] - [ 0.756208740000000, -0.044180220000000, -2.289444600000000 ]- # 9 (I) - [ -0.925106670000000, -0.320375910000000, -0.075328740000000 ] - [ -0.317036030000000, -1.887591620000000, 0.689921120000000 ] - [ -0.021672300000000, 0.704026220000000, -0.772565210000000 ]- # 10 (I) - [ -0.925106670000000, 0.320375910000000, -0.075328740000000 ] - [ 0.317036030000000, -1.887591620000000, -0.689921120000000 ] - [ -0.021672300000000, -0.704026220000000, -0.772565210000000 ]- # 11 (I) - [ -0.925106670000000, -0.320375910000000, -0.075328740000000 ] - [ -0.317036030000000, -1.887591620000000, 0.689921120000000 ] - [ -0.021672300000000, 0.704026220000000, -0.772565210000000 ]- # 12 (I) - [ -0.925106670000000, 0.320375910000000, -0.075328740000000 ] - [ 0.317036030000000, -1.887591620000000, -0.689921120000000 ] - [ -0.021672300000000, -0.704026220000000, -0.772565210000000 ]- # 13 (I) - [ -0.363207530000000, 0.313153240000000, -0.028017830000000 ] - [ 0.451777250000000, -1.923738330000000, -0.234473520000000 ] - [ -0.189195970000000, -0.239607820000000, -1.221495060000000 ]- # 14 (I) - [ -0.363207530000000, -0.313153240000000, -0.028017830000000 ] - [ -0.451777250000000, -1.923738330000000, 0.234473520000000 ] - [ -0.189195970000000, 0.239607820000000, -1.221495060000000 ]- # 15 (I) - [ -0.363207530000000, 0.313153240000000, -0.028017830000000 ] - [ 0.451777250000000, -1.923738330000000, -0.234473520000000 ] - [ -0.189195970000000, -0.239607820000000, -1.221495060000000 ]- # 16 (I) - 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