# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f3feef1c-f6a2-4896-8e93-de22f0a9f208/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 In(IO3)3 / P6_3 (173) / materials id 23400](https://mdr.nims.go.jp/datasets/aacac0f9-42bf-4486-8d66-42434563f7f9) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.535013060000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.767506550000000, 8.257563540000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.573328490000000, 0.456415100000000, 0.021717450000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.543584900000000, 0.116913410000000, 0.021717450000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.456415100000000, 0.883086590000000, 0.521717450000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.426671510000000, 0.543584900000000, 0.521717450000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.883086590000000, 0.426671510000000, 0.021717450000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.818291670000000, 0.539693410000000, 0.546914500000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.539693410000000, 0.721401730000000, 0.046914500000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.278598270000000, 0.818291670000000, 0.046914500000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.721401730000000, 0.181708330000000, 0.546914500000000 ] mass: 15.999400 - symbol: In # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.289697770000000 ] mass: 114.818000 - 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symbol: I # 26 coordinates: [ 0.978010460000000, 0.318016990000000, 0.182350320000000 ] mass: 126.904470 reduced_to: 26supercell: lattice: - [ 9.535013060000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.767506550000000, 8.257563540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.260018420000000 ] # c points: - symbol: O # 1 coordinates: [ 0.921538840000000, 0.156221990000000, 0.476442555000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.921538840000000, 0.156221990000000, 0.976442555000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.156221990000000, 0.234683150000000, 0.226442555000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.156221990000000, 0.234683150000000, 0.726442555000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.765316850000000, 0.921538840000000, 0.226442555000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.765316850000000, 0.921538840000000, 0.726442555000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: I # 43 coordinates: [ 0.340006530000000, 0.021989540000000, 0.091175160000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.340006530000000, 0.021989540000000, 0.591175160000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 45 coordinates: [ 0.681983010000000, 0.659993470000000, 0.091175160000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.681983010000000, 0.659993470000000, 0.591175160000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.021989540000000, 0.681983010000000, 0.341175160000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.021989540000000, 0.681983010000000, 0.841175160000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 49 coordinates: [ 0.318016990000000, 0.340006530000000, 0.341175160000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.318016990000000, 0.340006530000000, 0.841175160000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.978010460000000, 0.318016990000000, 0.091175160000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.978010460000000, 0.318016990000000, 0.591175160000000 ] mass: 126.904470 reduced_to: 51born_effective_charge:- # 1 (O) - [ -0.964588720000000, -0.529142470000000, -0.389588770000000 ] - [ -0.351843240000000, -2.082458970000000, -1.421434340000000 ] - [ -0.328674340000000, -0.731655420000000, -1.530777760000000 ]- # 2 (O) - [ -2.184469409750481, -0.352455201652432, -1.425792633123657 ] - [ -0.175155977759450, -0.862578280249519, -0.373323401321287 ] - [ -0.797969350871193, -0.081187380293868, -1.530777760000000 ]- # 3 (O) - [ -1.421513404605384, 0.615648831304706, 1.036203863123657 ] - [ 0.792948057809353, -1.625534285394615, -1.048110938678713 ] - [ 0.469295010871193, -0.650468039706132, -1.530777760000000 ]- # 4 (O) - [ -1.421513404605384, 0.615648831304706, -1.036203863123657 ] - [ 0.792948057809353, -1.625534285394615, 1.048110938678713 ] - [ -0.469295010871193, 0.650468039706132, -1.530777760000000 ]- # 5 (O) - [ -2.184469409750481, -0.352455201652432, 1.425792633123657 ] - [ -0.175155977759450, -0.862578280249519, 0.373323401321287 ] - [ 0.797969350871193, 0.081187380293868, -1.530777760000000 ]- # 6 (O) - [ -0.964588720000000, -0.529142470000000, 0.389588770000000 ] - [ -0.351843240000000, -2.082458970000000, 1.421434340000000 ] - [ 0.328674340000000, 0.731655420000000, -1.530777760000000 ]- # 7 (O) - [ -2.247094520000000, -0.896129340000000, 0.661917970000000 ] - [ -0.718359330000000, -1.985669300000000, 0.048512350000000 ] - [ 0.081632920000000, -0.356078000000000, -1.381339150000000 ]- # 8 (O) - [ -2.750119705805052, 0.427937605426468, 0.372971911132412 ] - [ 0.605707611507040, -1.482644114194948, -0.548981601818700 ] - [ -0.267556133384863, -0.248735181797802, -1.381339150000000 ]- # 9 (O) - [ -2.415482900000000, 0.590717920000000, 1.295291330000000 ] - [ 0.399244950000000, -1.612046090000000, -0.560898910000000 ] - [ 0.762869610000000, -0.578238900000000, -1.697623470000000 ]- # 10 (O) - [ -1.384238795782561, 0.196144108558736, 0.161892956996099 ] - [ 0.004671143995990, -2.643290194217439, -1.402204652630139 ] - [ -0.119334769975833, -0.949783911192174, -1.697623470000000 ]- # 11 (O) - [ -2.241571789913066, -0.499652577148288, 1.133398373003901 ] - [ -0.691125545084807, -1.785957200086934, 0.841305742630139 ] - [ 0.882204379975833, 0.371545011192174, -1.697623470000000 ]- # 12 (O) - [ -2.241571789913066, -0.499652577148288, -1.133398373003901 ] - [ -0.691125545084807, -1.785957200086934, -0.841305742630139 ] - [ -0.882204379975833, -0.371545011192174, -1.697623470000000 ]- # 13 (O) - [ -1.384238795782561, 0.196144108558736, -0.161892956996099 ] - [ 0.004671143995990, -2.643290194217439, 1.402204652630139 ] - [ 0.119334769975833, 0.949783911192174, -1.697623470000000 ]- # 14 (O) - [ -2.415482900000000, 0.590717920000000, -1.295291330000000 ] - [ 0.399244950000000, -1.612046090000000, 0.560898910000000 ] - [ -0.762869610000000, 0.578238900000000, -1.697623470000000 ]- # 15 (O) - [ -2.247094520000000, -0.896129340000000, -0.661917970000000 ] - [ -0.718359330000000, -1.985669300000000, -0.048512350000000 ] - [ -0.081632920000000, 0.356078000000000, -1.381339150000000 ]- # 16 (O) - [ -2.750119705805052, 0.427937605426468, -0.372971911132412 ] - [ 0.605707611507040, -1.482644114194948, 0.548981601818700 ] - [ 0.267556133384863, 0.248735181797802, -1.381339150000000 ]- # 17 (O) - [ -1.351931503549103, 0.201536719830444, -0.288946058867588 ] - [ 0.379306732937435, -2.880832316450897, -0.597493951818701 ] - [ -0.349189053384863, 0.107342818202198, -1.381339150000000 ]- # 18 (O) - [ -1.351931503549103, 0.201536719830444, 0.288946058867588 ] - [ 0.379306732937435, -2.880832316450897, 0.597493951818701 ] - [ 0.349189053384863, -0.107342818202198, -1.381339150000000 ]- # 19 (In) - [ 3.996970520000000, 0.631073440000000, 0.000000000000000 ] - [ -0.631073440000000, 3.996970520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.025657960000000 ]- # 20 (In) - [ 3.996970517401277, 0.631073439206332, 0.000000000000000 ] - [ -0.631073440793668, 3.996970522598723, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.025657960000000 ]- # 21 (I) - [ 3.992121380000000, 0.012153770000000, 0.195837660000000 ] - [ 0.269273120000000, 4.650572110000000, 0.695930390000000 ] - [ 0.414112020000000, 0.756225890000000, 3.601187720000000 ]- # 22 (I) - [ 3.992121380000000, 0.012153770000000, -0.195837660000000 ] - [ 0.269273120000000, 4.650572110000000, -0.695930390000000 ] - [ -0.414112020000000, -0.756225890000000, 3.601187720000000 ]- # 23 (I) - [ 4.364098009880697, -0.484033928716600, -0.504774566932298 ] - [ -0.226914576359075, 4.278595480119303, 0.517565582023000 ] - [ -0.447854822241410, 0.736744476119504, 3.601187720000000 ]- # 24 (I) - [ 4.607820846053425, 0.086201130872110, -0.700612226932298 ] - [ 0.343320483771664, 4.034872643946574, -0.178364807977000 ] - [ -0.861966842241410, -0.019481413880496, 3.601187720000000 ]- # 25 (I) - [ 4.364098009880697, -0.484033928716600, 0.504774566932298 ] - [ -0.226914576359075, 4.278595480119303, -0.517565582023000 ] - 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