# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/25102dbd-c6df-4e24-9eea-756d122cff4f/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 Ge3Sb2O9 / P6_3/m (176) / materials id 17708](https://mdr.nims.go.jp/datasets/49a6426b-9c69-40ad-bcf6-e7acce1316af) ## 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/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.018856270000000, -0.000000020000000, 0.000000000000000 ] # a - [ -3.509428130000000, 6.078507850000000, 0.000000000000000 ] # b - 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[ -1.721056448350514, -0.450537897738904, 0.137588875753124 ] - [ -0.389361686413743, -2.215437301649486, 1.248485001205373 ] - [ -0.172791483759483, 0.842698246258036, -2.249596540000000 ]- # 5 (O) - [ -2.455529276463489, -0.034686396848657, -1.150014165753124 ] - [ 0.026489810860353, -1.480964473536511, -0.505087041205372 ] - [ -0.643402346240517, -0.570990936258036, -2.249596540000000 ]- # 6 (O) - [ -1.728154900000000, 0.393459980000000, -1.012425290000000 ] - [ 0.454636190000000, -2.208338850000000, 0.743397960000000 ] - [ -0.816193830000000, 0.271707310000000, -2.249596540000000 ]- # 7 (O) - [ -1.728154900000000, 0.393459980000000, 1.012425290000000 ] - [ 0.454636190000000, -2.208338850000000, -0.743397960000000 ] - [ 0.816193830000000, -0.271707310000000, -2.249596540000000 ]- # 8 (O) - [ -2.455529276463489, -0.034686396848657, 1.150014165753124 ] - [ 0.026489810860353, -1.480964473536511, 0.505087041205372 ] - [ 0.643402346240517, 0.570990936258036, -2.249596540000000 ]- # 9 (O) - [ -1.721056448350514, -0.450537897738904, -0.137588875753124 ] - [ -0.389361686413743, -2.215437301649486, -1.248485001205373 ] - [ 0.172791483759483, -0.842698246258036, -2.249596540000000 ]- # 10 (O) - [ -1.721056448350514, -0.450537897738904, 0.137588875753124 ] - [ -0.389361686413743, -2.215437301649486, 1.248485001205373 ] - [ -0.172791483759483, 0.842698246258036, -2.249596540000000 ]- # 11 (O) - [ -2.455529276463489, -0.034686396848657, -1.150014165753124 ] - [ 0.026489810860353, -1.480964473536511, -0.505087041205372 ] - [ -0.643402346240517, -0.570990936258036, -2.249596540000000 ]- # 12 (O) - [ -1.728154900000000, 0.393459980000000, -1.012425290000000 ] - [ 0.454636190000000, -2.208338850000000, 0.743397960000000 ] - [ -0.816193830000000, 0.271707310000000, -2.249596540000000 ]- # 13 (O) - [ -2.356855730000000, 0.861362460000000, 0.000000000000000 ] - [ 0.975080520000000, -2.298345340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.151926600000000 ]- # 14 (O) - [ -3.108176074005745, -0.541305516782381, 0.000000000000000 ] - [ -0.427587457673572, -1.547024995994255, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.151926600000000 ]- # 15 (O) - [ -1.517769800648512, -0.490634035642105, 0.000000000000000 ] - [ -0.376915970163950, -3.137431269351487, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.151926600000000 ]- # 16 (O) - [ -1.517769800648512, -0.490634035642105, 0.000000000000000 ] - [ -0.376915970163950, -3.137431269351487, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.151926600000000 ]- # 17 (O) - [ -3.108176074005745, -0.541305516782381, 0.000000000000000 ] - [ -0.427587457673572, -1.547024995994255, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.151926600000000 ]- # 18 (O) - [ -2.356855730000000, 0.861362460000000, 0.000000000000000 ] - [ 0.975080520000000, -2.298345340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.151926600000000 ]- # 19 (Ge) - [ 4.083382080000000, 0.115872180000000, 0.000000000000000 ] - [ -0.345769100000000, 3.034880710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.427406110000000 ]- # 20 (Ge) - [ 3.396554338437646, 0.742309283705704, 0.000000000000000 ] - [ 0.280667999959235, 3.721708451562354, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.427406110000000 ]- # 21 (Ge) - [ 3.197457765158805, -0.165719539721243, 0.000000000000000 ] - [ -0.627360822880071, 3.920805024841195, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.427406110000000 ]- # 22 (Ge) - [ 3.197457765158805, -0.165719539721243, 0.000000000000000 ] - [ -0.627360822880071, 3.920805024841195, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.427406110000000 ]- # 23 (Ge) - [ 4.083382080000000, 0.115872180000000, 0.000000000000000 ] - [ -0.345769100000000, 3.034880710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.427406110000000 ]- # 24 (Ge) - [ 3.396554338437646, 0.742309283705704, 0.000000000000000 ] - [ 0.280667999959235, 3.721708451562354, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.427406110000000 ]- # 25 (Sb) - [ 4.057444340000000, -0.169178090000000, 0.000000000000000 ] - [ 0.169178090000000, 4.057444340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.335570370000000 ]- # 26 (Sb) - [ 4.057444340626882, -0.169178089897929, 0.000000000000000 ] - [ 0.169178090102072, 4.057444339373118, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.335570370000000 ]- # 27 (Sb) - [ 4.057444340000000, -0.169178090000000, 0.000000000000000 ] - [ 0.169178090000000, 4.057444340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.335570370000000 ]- # 28 (Sb) - [ 4.057444340626882, -0.169178089897929, 0.000000000000000 ] - [ 0.169178090102072, 4.057444339373118, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.335570370000000 ]dielectric_constant: - [ 3.965475840000000, -0.000002230000000, 0.000000000000000 ] - [ 0.000002240000000, 3.965475840000000, 0.000000000000000 ] - 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