# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fda0f305-b4d7-4fd6-8e07-8d3d66b8b59f/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 AgAsPbS3 / P2_1/c (14) / materials id 22665](https://mdr.nims.go.jp/datasets/a68f2fea-089d-4d6c-a8f7-23bb4635776c) ## 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:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.907145479999999, 0.000000000000000, 0.104314840000000 ] # a - [ 0.000000000000000, 12.386223050000000, 0.000000000000000 ] # b - 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symbol: Ag # 118 coordinates: [ 0.235466026666667, 0.766917530000000, 0.809199340000000 ] mass: 107.868200 reduced_to: 115 - symbol: Ag # 119 coordinates: [ 0.568799360000000, 0.766917530000000, 0.809199340000000 ] mass: 107.868200 reduced_to: 115 - symbol: Ag # 120 coordinates: [ 0.902132693333333, 0.766917530000000, 0.809199340000000 ] mass: 107.868200 reduced_to: 115 - symbol: Pb # 121 coordinates: [ 0.246815266666667, 0.416031650000000, 0.333368360000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 122 coordinates: [ 0.580148600000000, 0.416031650000000, 0.333368360000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 123 coordinates: [ 0.913481933333333, 0.416031650000000, 0.333368360000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 124 coordinates: [ 0.246815266666667, 0.416031650000000, 0.833368360000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 125 coordinates: [ 0.580148600000000, 0.416031650000000, 0.833368360000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 126 coordinates: [ 0.913481933333333, 0.416031650000000, 0.833368360000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 127 coordinates: [ 0.086518066666667, 0.916031650000000, 0.416631640000000 ] mass: 207.200000 reduced_to: 127 - symbol: Pb # 128 coordinates: [ 0.419851400000000, 0.916031650000000, 0.416631640000000 ] mass: 207.200000 reduced_to: 127 - symbol: Pb # 129 coordinates: [ 0.753184733333333, 0.916031650000000, 0.416631640000000 ] mass: 207.200000 reduced_to: 127 - symbol: Pb # 130 coordinates: [ 0.086518066666667, 0.916031650000000, 0.916631640000000 ] mass: 207.200000 reduced_to: 127 - symbol: Pb # 131 coordinates: [ 0.419851400000000, 0.916031650000000, 0.916631640000000 ] mass: 207.200000 reduced_to: 127 - symbol: Pb # 132 coordinates: [ 0.753184733333333, 0.916031650000000, 0.916631640000000 ] mass: 207.200000 reduced_to: 127 - symbol: Pb # 133 coordinates: [ 0.086518066666667, 0.583968350000000, 0.166631640000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 134 coordinates: [ 0.419851400000000, 0.583968350000000, 0.166631640000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 135 coordinates: [ 0.753184733333333, 0.583968350000000, 0.166631640000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 136 coordinates: [ 0.086518066666667, 0.583968350000000, 0.666631640000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 137 coordinates: [ 0.419851400000000, 0.583968350000000, 0.666631640000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 138 coordinates: [ 0.753184733333333, 0.583968350000000, 0.666631640000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 139 coordinates: [ 0.246815266666667, 0.083968350000000, 0.083368360000000 ] mass: 207.200000 reduced_to: 139 - symbol: Pb # 140 coordinates: [ 0.580148600000000, 0.083968350000000, 0.083368360000000 ] mass: 207.200000 reduced_to: 139 - symbol: Pb # 141 coordinates: [ 0.913481933333333, 0.083968350000000, 0.083368360000000 ] mass: 207.200000 reduced_to: 139 - symbol: Pb # 142 coordinates: [ 0.246815266666667, 0.083968350000000, 0.583368360000000 ] mass: 207.200000 reduced_to: 139 - symbol: Pb # 143 coordinates: [ 0.580148600000000, 0.083968350000000, 0.583368360000000 ] mass: 207.200000 reduced_to: 139 - symbol: Pb # 144 coordinates: [ 0.913481933333333, 0.083968350000000, 0.583368360000000 ] mass: 207.200000 reduced_to: 139born_effective_charge:- # 1 (S) - [ -2.147835640000000, -0.483476240000000, -0.340398820000000 ] - [ -0.095641760000000, -2.559289110000000, 0.041603540000000 ] - [ -0.048171250000000, 0.111199360000000, -2.217645750000000 ]- # 2 (S) - [ -2.147835640000000, 0.483476240000000, -0.340398820000000 ] - [ 0.095641760000000, -2.559289110000000, -0.041603540000000 ] - [ -0.048171250000000, -0.111199360000000, -2.217645750000000 ]- # 3 (S) - [ -2.147835640000000, -0.483476240000000, -0.340398820000000 ] - [ -0.095641760000000, -2.559289110000000, 0.041603540000000 ] - [ -0.048171250000000, 0.111199360000000, -2.217645750000000 ]- # 4 (S) - [ -2.147835640000000, 0.483476240000000, -0.340398820000000 ] - [ 0.095641760000000, -2.559289110000000, -0.041603540000000 ] - [ -0.048171250000000, -0.111199360000000, -2.217645750000000 ]- # 5 (S) - [ -2.868385750000000, -0.243907770000000, 0.009630890000000 ] - [ -0.487155400000000, -1.780159710000000, 0.161080850000000 ] - [ -0.361081490000000, 0.453161520000000, -1.122920960000000 ]- # 6 (S) - [ -2.868385750000000, 0.243907770000000, 0.009630890000000 ] - [ 0.487155400000000, -1.780159710000000, -0.161080850000000 ] - [ -0.361081490000000, -0.453161520000000, -1.122920960000000 ]- # 7 (S) - [ -2.868385750000000, -0.243907770000000, 0.009630890000000 ] - [ -0.487155400000000, -1.780159710000000, 0.161080850000000 ] - [ -0.361081490000000, 0.453161520000000, -1.122920960000000 ]- # 8 (S) - [ -1.487169340000000, -0.885797520000000, -0.639902830000000 ] - [ -0.278783260000000, -3.201925410000000, 0.313735850000000 ] - [ -0.164477890000000, 0.286866010000000, -2.845365570000000 ]- # 9 (S) - [ -1.487169340000000, 0.885797520000000, -0.639902830000000 ] - [ 0.278783260000000, -3.201925410000000, -0.313735850000000 ] - [ -0.164477890000000, -0.286866010000000, -2.845365570000000 ]- # 10 (S) - [ -1.487169340000000, -0.885797520000000, -0.639902830000000 ] - [ -0.278783260000000, -3.201925410000000, 0.313735850000000 ] - [ -0.164477890000000, 0.286866010000000, -2.845365570000000 ]- # 11 (S) - [ -1.487169340000000, 0.885797520000000, -0.639902830000000 ] - [ 0.278783260000000, -3.201925410000000, -0.313735850000000 ] - [ -0.164477890000000, -0.286866010000000, -2.845365570000000 ]- # 12 (S) - [ -2.868385750000000, 0.243907770000000, 0.009630890000000 ] - [ 0.487155400000000, -1.780159710000000, -0.161080850000000 ] - [ -0.361081490000000, -0.453161520000000, -1.122920960000000 ]- # 13 (As) - [ 1.567791410000000, 0.221914020000000, 1.126681130000000 ] - [ 0.644561810000000, 2.214438780000000, -0.294459000000000 ] - [ 0.653705210000000, -0.302630070000000, 1.575709940000000 ]- # 14 (As) - [ 1.567791410000000, 0.221914020000000, 1.126681130000000 ] - [ 0.644561810000000, 2.214438780000000, -0.294459000000000 ] - [ 0.653705210000000, -0.302630070000000, 1.575709940000000 ]- # 15 (As) - [ 1.567791410000000, -0.221914020000000, 1.126681130000000 ] - [ -0.644561810000000, 2.214438780000000, 0.294459000000000 ] - [ 0.653705210000000, 0.302630070000000, 1.575709940000000 ]- # 16 (As) - [ 1.567791410000000, -0.221914020000000, 1.126681130000000 ] - [ -0.644561810000000, 2.214438780000000, 0.294459000000000 ] - [ 0.653705210000000, 0.302630070000000, 1.575709940000000 ]- # 17 (Ag) - [ 0.989629640000000, -0.256734350000000, 0.299595510000000 ] - [ -0.096411960000000, 1.123781340000000, 0.070001250000000 ] - [ 0.291788590000000, -0.036732920000000, 0.835641940000000 ]- # 18 (Ag) - [ 0.989629640000000, 0.256734350000000, 0.299595510000000 ] - [ 0.096411960000000, 1.123781340000000, -0.070001250000000 ] - [ 0.291788590000000, 0.036732920000000, 0.835641940000000 ]- # 19 (Ag) - [ 0.989629640000000, 0.256734350000000, 0.299595510000000 ] - [ 0.096411960000000, 1.123781340000000, -0.070001250000000 ] - [ 0.291788590000000, 0.036732920000000, 0.835641940000000 ]- # 20 (Ag) - [ 0.989629640000000, -0.256734350000000, 0.299595510000000 ] - [ -0.096411960000000, 1.123781340000000, 0.070001250000000 ] - [ 0.291788590000000, -0.036732920000000, 0.835641940000000 ]- # 21 (Pb) - [ 3.945969690000000, -0.427367130000000, -0.455605880000000 ] - [ -0.528744830000000, 4.203154100000000, -0.123637010000000 ] - [ -0.371763170000000, -0.276083070000000, 3.774580400000000 ]- # 22 (Pb) - [ 3.945969690000000, 0.427367130000000, -0.455605880000000 ] - [ 0.528744830000000, 4.203154100000000, 0.123637010000000 ] - [ -0.371763170000000, 0.276083070000000, 3.774580400000000 ]- # 23 (Pb) - [ 3.945969690000000, -0.427367130000000, -0.455605880000000 ] - [ -0.528744830000000, 4.203154100000000, -0.123637010000000 ] - [ -0.371763170000000, -0.276083070000000, 3.774580400000000 ]- # 24 (Pb) - [ 3.945969690000000, 0.427367130000000, -0.455605880000000 ] - [ 0.528744830000000, 4.203154100000000, 0.123637010000000 ] - [ -0.371763170000000, 0.276083070000000, 3.774580400000000 ]dielectric_constant: - [ 11.531488599999999, 0.000000000000000, 0.721643910000000 ] - [ 0.000000000000000, 11.841188389999999, 0.000000000000000 ] - [ 0.721660010000000, 0.000000000000000, 10.979782589999999 ]displacements:- atom: 1 displacement: [ 0.0099984411464943, 0.0000000000000000, 0.0001765634166244 ] forces: - [ -0.0341214900000000, 0.0218509400000000, -0.0000612600000000 ] - [ 0.0184769700000000, 0.0215132200000000, 0.0032543900000000 ] - [ 0.0183891400000000, 0.0245642000000000, 0.0038537800000000 ] - [ 0.0097579500000000, 0.0234185000000000, 0.0041827200000000 ] - [ 0.0100842600000000, 0.0233818700000000, 0.0042754200000000 ] - [ 0.0100855500000000, 0.0232927700000000, 0.0043081500000000 ] - [ -0.0105813800000000, 0.0233463100000000, -0.0044717200000000 ] - [ -0.0101192900000000, 0.0235990700000000, -0.0042762400000000 ] - [ -0.0098056700000000, 0.0232858700000000, -0.0042622900000000 ] - 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[ 0.0006928200000000, -0.0051637000000000, 0.0020363500000000 ] - [ 0.0010186600000000, -0.0052031200000000, 0.0021704300000000 ] - [ 0.0048225900000000, 0.0039254000000000, 0.0148356500000000 ] - [ 0.0050534800000000, 0.0028953300000000, 0.0153399800000000 ] - [ 0.0050513000000000, 0.0032986900000000, 0.0151599500000000 ] - [ 0.0045303700000000, 0.0024474900000000, 0.0144044600000000 ] - [ 0.0050410200000000, 0.0029655100000000, 0.0151038800000000 ] - [ 0.0052983400000000, 0.0034949900000000, 0.0157280500000000 ] - [ 0.0034465000000000, -0.0051095000000000, 0.0148937000000000 ] - [ 0.0049810300000000, -0.0036163500000000, 0.0154355100000000 ] - [ 0.0048452500000000, -0.0028200500000000, 0.0152332300000000 ] - [ 0.0049036100000000, -0.0028960200000000, 0.0150496900000000 ] - [ 0.0050896700000000, -0.0030555500000000, 0.0152208200000000 ] - [ 0.0050274600000000, -0.0030059200000000, 0.0153036100000000 ] - [ -0.0053150800000000, -0.0048257600000000, -0.0142722100000000 ] - [ -0.0045097200000000, -0.0013240200000000, -0.0157231300000000 ] - 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[ -0.0003824700000000, -0.0053271700000000, -0.0020850200000000 ] - [ -0.0069928800000000, 0.0145209800000000, 0.0121492900000000 ] - [ -0.0071155600000000, 0.0147208600000000, 0.0122747300000000 ] - [ -0.0072363100000000, 0.0146038500000000, 0.0122752300000000 ] - [ -0.0063938500000000, 0.0145837800000000, 0.0123436700000000 ] - [ -0.0070450800000000, 0.0147212400000000, 0.0122884500000000 ] - [ -0.0071517900000000, 0.0144152600000000, 0.0120740000000000 ] - [ 0.0075828400000000, -0.0144740600000000, -0.0118595800000000 ] - [ 0.0071313400000000, -0.0151777700000000, -0.0127637700000000 ] - [ 0.0068254100000000, -0.0148238700000000, -0.0125023000000000 ] - [ 0.0071773300000000, -0.0146421900000000, -0.0124657600000000 ] - [ 0.0070279900000000, -0.0147864800000000, -0.0122220400000000 ] - [ 0.0069029800000000, -0.0147305900000000, -0.0124486100000000 ] - [ 0.0040563900000000, -0.0186951500000000, 0.0081272000000000 ] - [ -0.0068517600000000, -0.0125668600000000, 0.0134891800000000 ] - [ -0.0070278200000000, -0.0158948500000000, 0.0116518900000000 ] - 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[ 0.0023258600000000, 0.0004086100000000, 0.0023830800000000 ] - [ 0.0023964000000000, 0.0004646600000000, 0.0023128800000000 ] - [ 0.0031733400000000, -0.0133111100000000, -0.0276593300000000 ] - [ 0.0001479100000000, -0.0117763300000000, -0.0281519800000000 ] - [ 0.0001873000000000, -0.0128921600000000, -0.0266313500000000 ] - [ 0.0014575600000000, -0.0125293900000000, -0.0270344400000000 ] - [ 0.0003876000000000, -0.0122742000000000, -0.0272493200000000 ] - [ 0.0003620600000000, -0.0121915100000000, -0.0276210300000000 ] - [ -0.0005181700000000, -0.0120494300000000, 0.0275405600000000 ] - [ -0.0004435600000000, -0.0124379300000000, 0.0273351900000000 ] - [ -0.0009294400000000, -0.0124132400000000, 0.0274409600000000 ] - [ -0.0001783600000000, -0.0119002200000000, 0.0270543400000000 ] - [ -0.0006545600000000, -0.0126453500000000, 0.0278687900000000 ] - [ -0.0009761600000000, -0.0124304600000000, 0.0275730900000000 ] - [ 0.0023961600000000, 0.0145047800000000, 0.0292336700000000 ] - [ 0.0157307600000000, 0.0142209400000000, 0.0262157300000000 ] - 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