# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/94e4339f-4fb8-4fc9-922c-18a0690a3cfb/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 Hg3SO6 / P3_121 (152) / materials id 560316](https://mdr.nims.go.jp/datasets/4074273f-055f-4177-86d1-50198fe4a2d7) ## 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: "P3_121" number: 152 Hall_symbol: "P 31 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.085638580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.542819290000000, 6.136343020000000, 0.000000000000000 ] # b - 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symbol: O # 117 coordinates: [ 0.441624220000000, 0.292159135000000, 0.069515840000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.941624220000000, 0.292159135000000, 0.069515840000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.441624220000000, 0.792159135000000, 0.069515840000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.941624220000000, 0.792159135000000, 0.069515840000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Hg) - [ 2.812674840000000, -0.334130780000000, 0.260639170000000 ] - [ -0.274671810000000, 2.227199790000000, -0.277867220000000 ] - [ 0.057433580000000, -0.167504830000000, 2.011358880000000 ]- # 2 (Hg) - [ 2.109949298117363, 0.131046970592497, -0.110320486700327 ] - [ 0.071588001101164, 2.929925331882637, 0.364653752158608 ] - [ -0.116346647854922, 0.133491354372577, 2.011358880000000 ]- # 3 (Hg) - [ 2.637187806882637, -0.375989296624460, 0.370959656700327 ] - [ -0.435448264845809, 2.402686823117363, -0.086786532158608 ] - [ 0.173780227854922, 0.034013475627423, 2.011358880000000 ]- # 4 (Hg) - [ 2.573329230000000, -0.539666820000000, 0.222601220000000 ] - [ -0.539666820000000, 1.950175660000000, -0.128518880000000 ] - [ 0.165108850000000, -0.095325640000000, 1.665855980000000 ]- # 5 (Hg) - [ 2.109949298117363, -0.131046970592497, 0.110320486700327 ] - [ -0.071588001101164, 2.929925331882637, 0.364653752158608 ] - [ 0.116346647854922, 0.133491354372577, 2.011358880000000 ]- # 6 (Hg) - [ 2.637187806882637, 0.375989296624460, -0.370959656700327 ] - [ 0.435448264845809, 2.402686823117363, -0.086786532158608 ] - [ -0.173780227854922, 0.034013475627423, 2.011358880000000 ]- # 7 (Hg) - [ 1.638598876800436, -0.000000000363626, 0.000000005085312 ] - [ -0.000000001715339, 2.884906013199564, 0.257037751191981 ] - [ 0.000000000768622, 0.190651278668707, 1.665855980000000 ]- # 8 (Hg) - [ 2.573329228199564, 0.539666822391195, -0.222601225085312 ] - [ 0.539666819687769, 1.950175661800436, -0.128518871191981 ] - [ -0.165108850768622, -0.095325638668707, 1.665855980000000 ]- # 9 (Hg) - [ 2.812674840000000, 0.334130780000000, -0.260639170000000 ] - [ 0.274671810000000, 2.227199790000000, -0.277867220000000 ] - [ -0.057433580000000, -0.167504830000000, 2.011358880000000 ]- # 10 (S) - [ 4.477926900000000, 0.019924880000000, 0.085278460000000 ] - [ 0.019924880000000, 4.454919640000000, 0.049235540000000 ] - [ -0.052561050000000, -0.030346140000000, 2.980142270000000 ]- # 11 (S) - [ 4.443416002752643, -0.000000004209216, -0.000000001537556 ] - [ -0.000000004159310, 4.489430537247356, -0.098471082663124 ] - [ -0.000000003113886, 0.060692274606590, 2.980142270000000 ]- # 12 (S) - [ 4.477926907247356, -0.019924875865643, -0.085278458462444 ] - [ -0.019924875765831, 4.454919632752643, 0.049235542663124 ] - [ 0.052561053113886, -0.030346134606590, 2.980142270000000 ]- # 13 (O) - [ -2.547548460000000, 0.329807190000000, -0.776848660000000 ] - [ 0.328838910000000, -1.351757220000000, 0.152580690000000 ] - [ -0.597568300000000, 0.185336590000000, -1.722381800000000 ]- # 14 (O) - [ -1.849833800000000, -0.032682200000000, -0.083469590000000 ] - [ -0.005035210000000, -1.975310870000000, -0.060099930000000 ] - [ -0.194762250000000, -0.044126630000000, -1.188061670000000 ]- # 15 (O) - [ -1.935907157351248, 0.681970181997646, -0.520563083832443 ] - [ 0.682938459463429, -1.963398522648752, 0.596480328613350 ] - [ -0.459290344989770, 0.424841033944388, -1.722381800000000 ]- # 16 (O) - [ -1.417942950000000, -0.589991740000000, 0.343109630000000 ] - [ -0.555162020000000, -2.625657040000000, 0.701928530000000 ] - [ 0.257505790000000, 0.613212120000000, -1.423914540000000 ]- # 17 (O) - [ -1.365502902648752, 0.353615410762173, 0.256285576167557 ] - [ 0.352647130702540, -2.533802777351247, -0.749061018613350 ] - [ 0.138277955010230, -0.610177623944388, -1.722381800000000 ]- # 18 (O) - [ -1.960273720097484, 0.058727307664805, -0.093782861210849 ] - [ 0.031080317599569, -1.864870949902516, -0.042236820292943 ] - [ -0.135595907515538, -0.146605741409450, -1.188061670000000 ]- # 19 (O) - 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