# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d6ee831-d825-46d2-9dbe-6cc4bf5d8e2f/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 CsGeBiS4 / P2_1/c (14) / materials id 553970](https://mdr.nims.go.jp/datasets/6d19687d-459c-45cb-9e88-af04e56c9311) ## 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: - [ 6.541787850000000, 0.000000000000000, 0.065717250000000 ] # a - [ 0.000000000000000, 6.783613640000000, 0.000000000000000 ] # b - [ -5.983866680000000, 0.000000000000000, 17.587119309999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.730282110000000, 0.745292400000000, 0.467606980000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.269717890000000, 0.254707600000000, 0.532393020000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.730282110000000, 0.754707600000000, 0.967606980000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.269717890000000, 0.245292400000000, 0.032393020000000 ] mass: 132.905452 - symbol: Ge # 5 coordinates: [ 0.210624380000000, 0.770420990000000, 0.664804310000000 ] mass: 72.640000 - symbol: Ge # 6 coordinates: [ 0.210624380000000, 0.729579010000000, 0.164804310000000 ] mass: 72.640000 - symbol: Ge # 7 coordinates: [ 0.789375620000000, 0.270420990000000, 0.835195690000000 ] mass: 72.640000 - symbol: Ge # 8 coordinates: [ 0.789375620000000, 0.229579010000000, 0.335195690000000 ] mass: 72.640000 - symbol: Bi # 9 coordinates: [ 0.234854210000000, 0.281813910000000, 0.275687150000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.765145790000000, 0.781813910000000, 0.224312850000000 ] mass: 208.980400 - symbol: Bi # 11 coordinates: [ 0.765145790000000, 0.718186090000000, 0.724312850000000 ] mass: 208.980400 - symbol: Bi # 12 coordinates: [ 0.234854210000000, 0.218186090000000, 0.775687150000000 ] mass: 208.980400 - symbol: S # 13 coordinates: [ 0.029833230000000, 0.989140790000000, 0.357315850000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.415696010000000, 0.740757790000000, 0.090897880000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.006855560000000, 0.502840710000000, 0.651972880000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.422070950000000, 0.666391960000000, 0.282286960000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.029833230000000, 0.510859210000000, 0.857315850000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.584303990000000, 0.240757790000000, 0.409102120000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.415696010000000, 0.759242210000000, 0.590897880000000 ] mass: 32.065000 - 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[ 0.000000000000000, 0.147414055851211, 0.000000000000000 ] # b* - [ -0.000569254320058, 0.000000000000000, 0.056666111173482 ] # c*unit_cell: lattice: - [ 6.541787850000000, 0.000000000000000, 0.065717250000000 ] # a - [ 0.000000000000000, 6.783613640000000, 0.000000000000000 ] # b - [ -5.983866680000000, 0.000000000000000, 17.587119309999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.730282110000000, 0.745292400000000, 0.467606980000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.269717890000000, 0.254707600000000, 0.532393020000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.730282110000000, 0.754707600000000, 0.967606980000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.269717890000000, 0.245292400000000, 0.032393020000000 ] mass: 132.905452 reduced_to: 4 - symbol: Ge # 5 coordinates: [ 0.210624380000000, 0.770420990000000, 0.664804310000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.210624380000000, 0.729579010000000, 0.164804310000000 ] mass: 72.640000 reduced_to: 6 - symbol: Ge # 7 coordinates: [ 0.789375620000000, 0.270420990000000, 0.835195690000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 8 coordinates: [ 0.789375620000000, 0.229579010000000, 0.335195690000000 ] mass: 72.640000 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.234854210000000, 0.281813910000000, 0.275687150000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.765145790000000, 0.781813910000000, 0.224312850000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.765145790000000, 0.718186090000000, 0.724312850000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.234854210000000, 0.218186090000000, 0.775687150000000 ] mass: 208.980400 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.029833230000000, 0.989140790000000, 0.357315850000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.415696010000000, 0.740757790000000, 0.090897880000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.006855560000000, 0.502840710000000, 0.651972880000000 ] mass: 32.065000 reduced_to: 15 - 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symbol: S # 25 coordinates: [ 0.970166770000000, 0.489140790000000, 0.142684150000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.993144440000000, 0.497159290000000, 0.348027120000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.006855560000000, 0.997159290000000, 0.151972880000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.993144440000000, 0.002840710000000, 0.848027120000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 13.083575700000001, 0.000000000000000, 0.131434500000000 ] # a - [ 0.000000000000000, 13.567227279999999, 0.000000000000000 ] # b - [ -5.983866680000000, 0.000000000000000, 17.587119309999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.365141055000000, 0.372646200000000, 0.467606980000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.865141055000000, 0.372646200000000, 0.467606980000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.365141055000000, 0.872646200000000, 0.467606980000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.865141055000000, 0.872646200000000, 0.467606980000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.134858945000000, 0.127353800000000, 0.532393020000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.634858945000000, 0.127353800000000, 0.532393020000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.134858945000000, 0.627353800000000, 0.532393020000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.634858945000000, 0.627353800000000, 0.532393020000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.365141055000000, 0.377353800000000, 0.967606980000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.865141055000000, 0.377353800000000, 0.967606980000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.365141055000000, 0.877353800000000, 0.967606980000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.865141055000000, 0.877353800000000, 0.967606980000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.134858945000000, 0.122646200000000, 0.032393020000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.634858945000000, 0.122646200000000, 0.032393020000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.134858945000000, 0.622646200000000, 0.032393020000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.634858945000000, 0.622646200000000, 0.032393020000000 ] mass: 132.905452 reduced_to: 13 - symbol: Ge # 17 coordinates: [ 0.105312190000000, 0.385210495000000, 0.664804310000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.605312190000000, 0.385210495000000, 0.664804310000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.105312190000000, 0.885210495000000, 0.664804310000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 20 coordinates: [ 0.605312190000000, 0.885210495000000, 0.664804310000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 21 coordinates: [ 0.105312190000000, 0.364789505000000, 0.164804310000000 ] mass: 72.640000 reduced_to: 21 - 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symbol: S # 85 coordinates: [ 0.485083385000000, 0.005429605000000, 0.642684150000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.985083385000000, 0.005429605000000, 0.642684150000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.485083385000000, 0.505429605000000, 0.642684150000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.985083385000000, 0.505429605000000, 0.642684150000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.211035475000000, 0.416804020000000, 0.782286960000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.711035475000000, 0.416804020000000, 0.782286960000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.211035475000000, 0.916804020000000, 0.782286960000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.711035475000000, 0.916804020000000, 0.782286960000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.288964525000000, 0.166804020000000, 0.717713040000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.788964525000000, 0.166804020000000, 0.717713040000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.288964525000000, 0.666804020000000, 0.717713040000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.788964525000000, 0.666804020000000, 0.717713040000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.485083385000000, 0.244570395000000, 0.142684150000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.985083385000000, 0.244570395000000, 0.142684150000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.485083385000000, 0.744570395000000, 0.142684150000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.985083385000000, 0.744570395000000, 0.142684150000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.496572220000000, 0.248579645000000, 0.348027120000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.996572220000000, 0.248579645000000, 0.348027120000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.496572220000000, 0.748579645000000, 0.348027120000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.996572220000000, 0.748579645000000, 0.348027120000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.003427780000000, 0.498579645000000, 0.151972880000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.503427780000000, 0.498579645000000, 0.151972880000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.003427780000000, 0.998579645000000, 0.151972880000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.503427780000000, 0.998579645000000, 0.151972880000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.496572220000000, 0.001420355000000, 0.848027120000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.996572220000000, 0.001420355000000, 0.848027120000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.496572220000000, 0.501420355000000, 0.848027120000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.996572220000000, 0.501420355000000, 0.848027120000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.192452490000000, -0.023146620000000, -0.112497770000000 ] - [ -0.000889320000000, 1.316691690000000, 0.082266190000000 ] - [ -0.118082670000000, 0.040963510000000, 2.056676220000000 ]- # 2 (Cs) - [ 1.192452490000000, -0.023146620000000, -0.112497770000000 ] - [ -0.000889320000000, 1.316691690000000, 0.082266190000000 ] - [ -0.118082670000000, 0.040963510000000, 2.056676220000000 ]- # 3 (Cs) - [ 1.192452490000000, 0.023146620000000, -0.112497770000000 ] - [ 0.000889320000000, 1.316691690000000, -0.082266190000000 ] - [ -0.118082670000000, -0.040963510000000, 2.056676220000000 ]- # 4 (Cs) - [ 1.192452490000000, 0.023146620000000, -0.112497770000000 ] - [ 0.000889320000000, 1.316691690000000, -0.082266190000000 ] - [ -0.118082670000000, -0.040963510000000, 2.056676220000000 ]- # 5 (Ge) - [ 3.609219230000000, 0.397675020000000, 0.088464740000000 ] - [ 0.155512530000000, 2.424085630000000, 1.017399090000000 ] - [ -0.396405860000000, 0.101927470000000, 1.051501570000000 ]- # 6 (Ge) - [ 3.609219230000000, -0.397675020000000, 0.088464740000000 ] - [ -0.155512530000000, 2.424085630000000, -1.017399090000000 ] - [ -0.396405860000000, -0.101927470000000, 1.051501570000000 ]- # 7 (Ge) - [ 3.609219230000000, -0.397675020000000, 0.088464740000000 ] - [ -0.155512530000000, 2.424085630000000, -1.017399090000000 ] - [ -0.396405860000000, -0.101927470000000, 1.051501570000000 ]- # 8 (Ge) - [ 3.609219230000000, 0.397675020000000, 0.088464740000000 ] - [ 0.155512530000000, 2.424085630000000, 1.017399090000000 ] - [ -0.396405860000000, 0.101927470000000, 1.051501570000000 ]- # 9 (Bi) - [ 5.879224680000000, 0.451613970000000, 0.045611520000000 ] - [ -0.506151350000000, 5.373493940000000, 0.154453320000000 ] - [ 0.199096870000000, -0.266110010000000, 2.520558080000000 ]- # 10 (Bi) - [ 5.879224680000000, -0.451613970000000, 0.045611520000000 ] - [ 0.506151350000000, 5.373493940000000, -0.154453320000000 ] - [ 0.199096870000000, 0.266110010000000, 2.520558080000000 ]- # 11 (Bi) - [ 5.879224680000000, 0.451613970000000, 0.045611520000000 ] - [ -0.506151350000000, 5.373493940000000, 0.154453320000000 ] - [ 0.199096870000000, -0.266110010000000, 2.520558080000000 ]- # 12 (Bi) - [ 5.879224680000000, -0.451613970000000, 0.045611520000000 ] - [ 0.506151350000000, 5.373493940000000, -0.154453320000000 ] - [ 0.199096870000000, 0.266110010000000, 2.520558080000000 ]- # 13 (S) - [ -2.215424740000000, -0.451244690000000, -0.153581340000000 ] - [ -0.601448140000000, -2.667857140000000, -0.398199750000000 ] - [ 0.049719610000000, -0.158358110000000, -1.508699980000000 ]- # 14 (S) - [ -2.741943920000000, -0.051365060000000, -0.158282570000000 ] - [ -0.310136630000000, -1.088438510000000, -0.159541720000000 ] - [ -0.031070110000000, -0.097725770000000, -1.890441740000000 ]- # 15 (S) - [ -2.711976290000000, 0.392121830000000, 0.393349420000000 ] - [ 0.389024310000000, -2.900899790000000, 0.220204030000000 ] - [ 0.256335280000000, 0.099293470000000, -1.123023270000000 ]- # 16 (S) - [ -3.011551470000000, -1.169290160000000, -0.103064000000000 ] - [ -1.053648180000000, -2.457075840000000, 0.733973650000000 ] - [ 0.040406900000000, 0.265211200000000, -1.106570880000000 ]- # 17 (S) - [ -2.215424740000000, 0.451244690000000, -0.153581340000000 ] - [ 0.601448140000000, -2.667857140000000, 0.398199750000000 ] - [ 0.049719610000000, 0.158358110000000, -1.508699980000000 ]- # 18 (S) - [ -2.741943920000000, 0.051365060000000, -0.158282570000000 ] - [ 0.310136630000000, -1.088438510000000, 0.159541720000000 ] - [ -0.031070110000000, 0.097725770000000, -1.890441740000000 ]- # 19 (S) - [ -2.741943920000000, 0.051365060000000, -0.158282570000000 ] - [ 0.310136630000000, -1.088438510000000, 0.159541720000000 ] - [ -0.031070110000000, 0.097725770000000, -1.890441740000000 ]- # 20 (S) - [ -3.011551470000000, 1.169290160000001, -0.103064000000000 ] - [ 1.053648179999999, -2.457075840000000, -0.733973650000000 ] - [ 0.040406900000000, -0.265211200000000, -1.106570880000000 ]- # 21 (S) - [ -2.741943920000000, -0.051365060000000, -0.158282570000000 ] - [ -0.310136630000000, -1.088438510000000, -0.159541720000000 ] - [ -0.031070110000000, -0.097725770000000, -1.890441740000000 ]- # 22 (S) - [ -2.215424740000000, -0.451244690000000, -0.153581340000000 ] - [ -0.601448140000000, -2.667857140000000, -0.398199750000000 ] - [ 0.049719610000000, -0.158358110000000, -1.508699980000000 ]- # 23 (S) - [ -3.011551470000000, 1.169290160000001, -0.103064000000000 ] - [ 1.053648179999999, -2.457075840000000, -0.733973650000000 ] - [ 0.040406900000000, -0.265211200000000, -1.106570880000000 ]- # 24 (S) - [ -3.011551470000000, -1.169290160000001, -0.103064000000000 ] - [ -1.053648179999999, -2.457075840000000, 0.733973650000000 ] - [ 0.040406900000000, 0.265211200000000, -1.106570880000000 ]- # 25 (S) - [ -2.215424740000000, 0.451244690000000, -0.153581340000000 ] - [ 0.601448140000000, -2.667857140000000, 0.398199750000000 ] - [ 0.049719610000000, 0.158358110000000, -1.508699980000000 ]- # 26 (S) - [ -2.711976290000000, 0.392121830000000, 0.393349420000000 ] - [ 0.389024310000000, -2.900899790000000, 0.220204030000000 ] - [ 0.256335280000000, 0.099293470000000, -1.123023270000000 ]- # 27 (S) - [ -2.711976290000000, -0.392121830000000, 0.393349420000000 ] - [ -0.389024310000000, -2.900899790000000, -0.220204030000000 ] - [ 0.256335280000000, -0.099293470000000, -1.123023270000000 ]- # 28 (S) - [ -2.711976290000000, -0.392121830000000, 0.393349420000000 ] - [ -0.389024310000000, -2.900899790000000, -0.220204030000000 ] - [ 0.256335280000000, -0.099293470000000, -1.123023270000000 ]dielectric_constant: - [ 7.386898760000000, 0.000000000000000, -0.086135680000000 ] - [ 0.000000000000000, 7.219712590000000, 0.000000000000000 ] - [ -0.086134280000000, 0.000000000000000, 4.669500820000000 ]displacements:- atom: 1 displacement: [ 0.0099994954514219, 0.0000000000000000, 0.0001004525609089 ] forces: - [ -0.0086532900000000, 0.0025279300000000, 0.0024164800000000 ] - 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