# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5692c071-f135-4f88-8c23-50e82c4e7c31/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 Sc2(SeO3)3 / P6_3/m (176) / materials id 31065](https://mdr.nims.go.jp/datasets/22d1cc1c-250b-49c8-836c-1d30038a9ac2) ## 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.176730810000000, 0.000000040000000, 0.000000000000000 ] # a - [ -4.088365450000000, 7.081256580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.658308420000000 ] # c points: - symbol: O # 1 coordinates: [ 0.247285950000000, 0.417256570000000, 0.423655050000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.830029400000000, 0.247285950000000, 0.923655050000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.417256570000000, 0.169970600000000, 0.923655050000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.582743430000000, 0.830029400000000, 0.423655050000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.169970600000000, 0.752714050000000, 0.423655050000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.752714050000000, 0.582743430000000, 0.923655050000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.752714050000000, 0.582743430000000, 0.576344950000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.169970600000000, 0.752714050000000, 0.076344950000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.582743430000000, 0.830029400000000, 0.076344950000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.417256570000000, 0.169970600000000, 0.576344950000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.616360930000000, 0.127571440000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.488789490000000, 0.616360930000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.127571440000000, 0.511210510000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.872428560000000, 0.488789490000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.511210510000000, 0.383639070000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.383639070000000, 0.872428560000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.247285950000000, 0.417256570000000, 0.076344950000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.830029400000000, 0.247285950000000, 0.576344950000000 ] mass: 15.999400 - symbol: Sc # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.045087530000000 ] mass: 44.955912 - symbol: Sc # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.545087530000000 ] mass: 44.955912 - symbol: Sc # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.954912470000000 ] mass: 44.955912 - symbol: Sc # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.454912470000000 ] mass: 44.955912 - symbol: Se # 23 coordinates: [ 0.968637950000000, 0.268885790000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.268885790000000, 0.300247820000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.300247820000000, 0.031362050000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.699752180000000, 0.968637950000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.031362050000000, 0.731114210000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.731114210000000, 0.699752180000000, 0.750000000000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.122298265702065, 0.070608937614748, 0.000000000000000 ] # a* - [ -0.000000000690828, 0.141217873675133, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.130577138600015 ] # c*unit_cell: lattice: - [ 8.176730810000000, 0.000000040000000, 0.000000000000000 ] # a - [ -4.088365450000000, 7.081256580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.658308420000000 ] # c points: - symbol: O # 1 coordinates: [ 0.247285950000000, 0.417256570000000, 0.423655050000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.830029400000000, 0.247285950000000, 0.923655050000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.417256570000000, 0.169970600000000, 0.923655050000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.582743430000000, 0.830029400000000, 0.423655050000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.169970600000000, 0.752714050000000, 0.423655050000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.752714050000000, 0.582743430000000, 0.923655050000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.752714050000000, 0.582743430000000, 0.576344950000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.169970600000000, 0.752714050000000, 0.076344950000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.582743430000000, 0.830029400000000, 0.076344950000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.417256570000000, 0.169970600000000, 0.576344950000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.616360930000000, 0.127571440000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.488789490000000, 0.616360930000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.127571440000000, 0.511210510000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.872428560000000, 0.488789490000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.511210510000000, 0.383639070000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.383639070000000, 0.872428560000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.247285950000000, 0.417256570000000, 0.076344950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.830029400000000, 0.247285950000000, 0.576344950000000 ] mass: 15.999400 reduced_to: 18 - symbol: Sc # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.045087530000000 ] mass: 44.955912 reduced_to: 19 - symbol: Sc # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.545087530000000 ] mass: 44.955912 reduced_to: 20 - symbol: Sc # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.954912470000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.454912470000000 ] mass: 44.955912 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.968637950000000, 0.268885790000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.268885790000000, 0.300247820000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.300247820000000, 0.031362050000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.699752180000000, 0.968637950000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.031362050000000, 0.731114210000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.731114210000000, 0.699752180000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 28supercell: lattice: - [ 8.176730810000000, 0.000000040000000, 0.000000000000000 ] # a - [ -4.088365450000000, 7.081256580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.316616840000000 ] # c points: - symbol: O # 1 coordinates: [ 0.247285950000000, 0.417256570000000, 0.211827525000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.247285950000000, 0.417256570000000, 0.711827525000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.830029400000000, 0.247285950000000, 0.461827525000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.830029400000000, 0.247285950000000, 0.961827525000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.417256570000000, 0.169970600000000, 0.461827525000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.417256570000000, 0.169970600000000, 0.961827525000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.582743430000000, 0.830029400000000, 0.211827525000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.582743430000000, 0.830029400000000, 0.711827525000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.169970600000000, 0.752714050000000, 0.211827525000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.169970600000000, 0.752714050000000, 0.711827525000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.752714050000000, 0.582743430000000, 0.461827525000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.752714050000000, 0.582743430000000, 0.961827525000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.752714050000000, 0.582743430000000, 0.288172475000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.752714050000000, 0.582743430000000, 0.788172475000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.169970600000000, 0.752714050000000, 0.038172475000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.169970600000000, 0.752714050000000, 0.538172475000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.582743430000000, 0.830029400000000, 0.038172475000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.582743430000000, 0.830029400000000, 0.538172475000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.417256570000000, 0.169970600000000, 0.288172475000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.417256570000000, 0.169970600000000, 0.788172475000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.616360930000000, 0.127571440000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.616360930000000, 0.127571440000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.488789490000000, 0.616360930000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.488789490000000, 0.616360930000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.127571440000000, 0.511210510000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.127571440000000, 0.511210510000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.872428560000000, 0.488789490000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.872428560000000, 0.488789490000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.511210510000000, 0.383639070000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.511210510000000, 0.383639070000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.383639070000000, 0.872428560000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.383639070000000, 0.872428560000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.247285950000000, 0.417256570000000, 0.038172475000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.247285950000000, 0.417256570000000, 0.538172475000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.830029400000000, 0.247285950000000, 0.288172475000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.830029400000000, 0.247285950000000, 0.788172475000000 ] mass: 15.999400 reduced_to: 35 - symbol: Sc # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.022543765000000 ] mass: 44.955912 reduced_to: 37 - symbol: Sc # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.522543765000000 ] mass: 44.955912 reduced_to: 37 - symbol: Sc # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.272543765000000 ] mass: 44.955912 reduced_to: 39 - symbol: Sc # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.772543765000000 ] mass: 44.955912 reduced_to: 39 - symbol: Sc # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.477456235000000 ] mass: 44.955912 reduced_to: 41 - symbol: Sc # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.977456235000000 ] mass: 44.955912 reduced_to: 41 - symbol: Sc # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.227456235000000 ] mass: 44.955912 reduced_to: 43 - symbol: Sc # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.727456235000000 ] mass: 44.955912 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.968637950000000, 0.268885790000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.968637950000000, 0.268885790000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.268885790000000, 0.300247820000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.268885790000000, 0.300247820000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 49 coordinates: [ 0.300247820000000, 0.031362050000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.300247820000000, 0.031362050000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.699752180000000, 0.968637950000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.699752180000000, 0.968637950000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 53 coordinates: [ 0.031362050000000, 0.731114210000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.031362050000000, 0.731114210000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.731114210000000, 0.699752180000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.731114210000000, 0.699752180000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 55born_effective_charge:- # 1 (O) - [ -1.245901780000000, 0.967631180000000, 0.915883710000000 ] - [ 0.399122740000000, -1.977303150000000, -0.809281520000000 ] - [ 0.670340320000000, -1.460226820000000, -2.320401350000000 ]- # 2 (O) - [ -2.386274615892243, 0.259271825474141, 1.158800211158317 ] - [ -0.309236618135775, -0.836930314107757, 0.388537800950716 ] - [ 1.599763680802229, -0.149581665661012, -2.320401350000000 ]- # 3 (O) - [ -1.202631000355241, -0.374140343638088, -0.242916501158316 ] - [ -0.942648784029499, -2.020573929644759, -1.197819320950717 ] - [ -0.929423360802229, -1.310645154338987, -2.320401350000000 ]- # 4 (O) - [ -1.202631000355241, -0.374140343638088, 0.242916501158316 ] - [ -0.942648784029499, -2.020573929644759, 1.197819320950717 ] - [ 0.929423360802229, 1.310645154338987, -2.320401350000000 ]- # 5 (O) - [ -2.386274615892243, 0.259271825474141, -1.158800211158317 ] - [ -0.309236618135775, -0.836930314107757, -0.388537800950716 ] - [ -1.599763680802229, 0.149581665661012, -2.320401350000000 ]- # 6 (O) - [ -1.245901780000000, 0.967631180000000, -0.915883710000000 ] - [ 0.399122740000000, -1.977303150000000, 0.809281520000000 ] - [ -0.670340320000000, 1.460226819999999, -2.320401350000000 ]- # 7 (O) - [ -1.245901780000000, 0.967631180000000, 0.915883710000000 ] - [ 0.399122740000000, -1.977303150000000, -0.809281520000000 ] - [ 0.670340320000000, -1.460226819999999, -2.320401350000000 ]- # 8 (O) - [ -2.386274615892243, 0.259271825474141, 1.158800211158317 ] - [ -0.309236618135775, -0.836930314107757, 0.388537800950716 ] - [ 1.599763680802229, -0.149581665661012, -2.320401350000000 ]- # 9 (O) - [ -1.202631000355241, -0.374140343638088, -0.242916501158316 ] - [ -0.942648784029499, -2.020573929644759, -1.197819320950717 ] - [ -0.929423360802229, -1.310645154338987, -2.320401350000000 ]- # 10 (O) - [ -1.202631000355241, -0.374140343638088, 0.242916501158316 ] - [ -0.942648784029499, -2.020573929644759, 1.197819320950717 ] - [ 0.929423360802229, 1.310645154338987, -2.320401350000000 ]- # 11 (O) - [ -1.380244770000000, 0.646842650000000, 0.000000000000000 ] - [ 1.511821770000000, -2.913563390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.952583280000000 ]- # 12 (O) - [ -3.464962846961485, -0.308209223680804, 0.000000000000000 ] - [ 0.556769889851126, -0.828845313038516, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.952583280000000 ]- # 13 (O) - [ -1.595504621140483, -1.636102102079128, 0.000000000000000 ] - [ -0.771122983590288, -2.698303538859517, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.952583280000000 ]- # 14 (O) - [ -1.595504621140483, -1.636102102079128, 0.000000000000000 ] - [ -0.771122983590288, -2.698303538859517, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.952583280000000 ]- # 15 (O) - [ -3.464962846961485, -0.308209223680804, 0.000000000000000 ] - [ 0.556769889851126, -0.828845313038516, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.952583280000000 ]- # 16 (O) - [ -1.380244770000000, 0.646842650000000, 0.000000000000000 ] - [ 1.511821770000000, -2.913563390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.952583280000000 ]- # 17 (O) - [ -1.245901780000000, 0.967631180000000, -0.915883710000000 ] - [ 0.399122740000000, -1.977303150000000, 0.809281520000000 ] - [ -0.670340320000000, 1.460226819999999, -2.320401350000000 ]- # 18 (O) - [ -2.386274615892243, 0.259271825474141, -1.158800211158317 ] - [ -0.309236618135775, -0.836930314107757, -0.388537800950716 ] - [ -1.599763680802229, 0.149581665661012, -2.320401350000000 ]- # 19 (Sc) - [ 3.967119560000000, -0.658994200000000, 0.000000000000000 ] - [ 0.658994200000000, 3.967119560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.531102430000000 ]- # 20 (Sc) - [ 3.967119561335873, -0.658994198974319, 0.000000000000000 ] - [ 0.658994201025681, 3.967119558664126, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.531102430000000 ]- # 21 (Sc) - 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