# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44ff1628-67b8-4fb8-bcef-d7345519c878/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 RbZnH2Se2ClO6 / P2/c (13) / materials id 867129](https://mdr.nims.go.jp/datasets/e9700c2f-18f6-47d8-9e8b-c7a9a7a117eb) ## 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/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.407306300000000, 0.000000000000000, 0.037298720000000 ] # a - [ 0.000000000000000, 6.064403530000000, 0.000000000000000 ] # b - 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symbol: Se # 10 coordinates: [ 0.700666580000000, 0.683205470000000, 0.509612010000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.299333420000000, 0.316794530000000, 0.490387990000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.700666580000000, 0.316794530000000, 0.009612010000000 ] mass: 78.960000 - symbol: Cl # 13 coordinates: [ 0.500000000000000, 0.939713940000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.500000000000000, 0.060286060000000, 0.250000000000000 ] mass: 35.453000 - symbol: O # 15 coordinates: [ 0.037270800000000, 0.778062350000000, 0.924784040000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.323999590000000, 0.476327110000000, 0.886558740000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.759253260000000, 0.461687260000000, 0.882489670000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.240746740000000, 0.461687260000000, 0.617510330000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.676000410000000, 0.476327110000000, 0.613441260000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.962729200000000, 0.778062350000000, 0.575215960000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.037270800000000, 0.221937650000000, 0.424784040000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.323999590000000, 0.523672890000000, 0.386558740000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.759253260000000, 0.538312740000000, 0.382489670000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.240746740000000, 0.538312740000000, 0.117510330000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.676000410000000, 0.523672890000000, 0.113441260000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.962729200000000, 0.221937650000000, 0.075215960000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.155865765797430, 0.000000000000000, 0.035397913166985 ] # a* - [ 0.000000000000000, 0.164896678635104, 0.000000000000000 ] # b* - [ -0.000553769438578, 0.000000000000000, 0.095128476595170 ] # c*unit_cell: lattice: - [ 6.407306300000000, 0.000000000000000, 0.037298720000000 ] # a - [ 0.000000000000000, 6.064403530000000, 0.000000000000000 ] # b - [ -2.384199560000000, 0.000000000000000, 10.498220290000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.156565220000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.843434780000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.563744760000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.436255240000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.929491330000000, 0.648326870000000, 0.909948300000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.070508670000000, 0.648326870000000, 0.590051700000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.929491330000000, 0.351673130000000, 0.409948300000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.070508670000000, 0.351673130000000, 0.090051700000000 ] mass: 1.007940 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.299333420000000, 0.683205470000000, 0.990387990000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.700666580000000, 0.683205470000000, 0.509612010000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.299333420000000, 0.316794530000000, 0.490387990000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.700666580000000, 0.316794530000000, 0.009612010000000 ] mass: 78.960000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.500000000000000, 0.939713940000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.500000000000000, 0.060286060000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.037270800000000, 0.778062350000000, 0.924784040000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.323999590000000, 0.476327110000000, 0.886558740000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.759253260000000, 0.461687260000000, 0.882489670000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.240746740000000, 0.461687260000000, 0.617510330000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.676000410000000, 0.476327110000000, 0.613441260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.962729200000000, 0.778062350000000, 0.575215960000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.037270800000000, 0.221937650000000, 0.424784040000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.323999590000000, 0.523672890000000, 0.386558740000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.759253260000000, 0.538312740000000, 0.382489670000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.240746740000000, 0.538312740000000, 0.117510330000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.676000410000000, 0.523672890000000, 0.113441260000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.962729200000000, 0.221937650000000, 0.075215960000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 12.814612600000000, 0.000000000000000, 0.074597440000000 ] # a - [ 0.000000000000000, 12.128807060000000, 0.000000000000000 ] # b - [ -2.384199560000000, 0.000000000000000, 10.498220290000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.078282610000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.078282610000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.578282610000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.578282610000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.421717390000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.421717390000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.921717390000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 8 coordinates: [ 0.500000000000000, 0.921717390000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.250000000000000, 0.281872380000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.750000000000000, 0.281872380000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.250000000000000, 0.781872380000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.750000000000000, 0.781872380000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.250000000000000, 0.218127620000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.750000000000000, 0.218127620000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.250000000000000, 0.718127620000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.750000000000000, 0.718127620000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.464745665000000, 0.324163435000000, 0.909948300000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.964745665000000, 0.324163435000000, 0.909948300000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.464745665000000, 0.824163435000000, 0.909948300000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.964745665000000, 0.824163435000000, 0.909948300000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.035254335000000, 0.324163435000000, 0.590051700000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.535254335000000, 0.324163435000000, 0.590051700000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.035254335000000, 0.824163435000000, 0.590051700000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.535254335000000, 0.824163435000000, 0.590051700000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.464745665000000, 0.175836565000000, 0.409948300000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.964745665000000, 0.175836565000000, 0.409948300000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.464745665000000, 0.675836565000000, 0.409948300000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.964745665000000, 0.675836565000000, 0.409948300000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.035254335000000, 0.175836565000000, 0.090051700000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.535254335000000, 0.175836565000000, 0.090051700000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.035254335000000, 0.675836565000000, 0.090051700000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.535254335000000, 0.675836565000000, 0.090051700000000 ] mass: 1.007940 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.149666710000000, 0.341602735000000, 0.990387990000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.649666710000000, 0.341602735000000, 0.990387990000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.149666710000000, 0.841602735000000, 0.990387990000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.649666710000000, 0.841602735000000, 0.990387990000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.350333290000000, 0.341602735000000, 0.509612010000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.850333290000000, 0.341602735000000, 0.509612010000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.350333290000000, 0.841602735000000, 0.509612010000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.850333290000000, 0.841602735000000, 0.509612010000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.149666710000000, 0.158397265000000, 0.490387990000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.649666710000000, 0.158397265000000, 0.490387990000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.149666710000000, 0.658397265000000, 0.490387990000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.649666710000000, 0.658397265000000, 0.490387990000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.350333290000000, 0.158397265000000, 0.009612010000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.850333290000000, 0.158397265000000, 0.009612010000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.350333290000000, 0.658397265000000, 0.009612010000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.850333290000000, 0.658397265000000, 0.009612010000000 ] mass: 78.960000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.250000000000000, 0.469856970000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.750000000000000, 0.469856970000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.250000000000000, 0.969856970000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.750000000000000, 0.969856970000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.250000000000000, 0.030143030000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.750000000000000, 0.030143030000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.250000000000000, 0.530143030000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.750000000000000, 0.530143030000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.018635400000000, 0.389031175000000, 0.924784040000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.518635400000000, 0.389031175000000, 0.924784040000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.018635400000000, 0.889031175000000, 0.924784040000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.518635400000000, 0.889031175000000, 0.924784040000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.161999795000000, 0.238163555000000, 0.886558740000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.661999795000000, 0.238163555000000, 0.886558740000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.161999795000000, 0.738163555000000, 0.886558740000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.661999795000000, 0.738163555000000, 0.886558740000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.379626630000000, 0.230843630000000, 0.882489670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.879626630000000, 0.230843630000000, 0.882489670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.379626630000000, 0.730843630000000, 0.882489670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.879626630000000, 0.730843630000000, 0.882489670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.120373370000000, 0.230843630000000, 0.617510330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.620373370000000, 0.230843630000000, 0.617510330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.120373370000000, 0.730843630000000, 0.617510330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.620373370000000, 0.730843630000000, 0.617510330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.338000205000000, 0.238163555000000, 0.613441260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.838000205000000, 0.238163555000000, 0.613441260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.338000205000000, 0.738163555000000, 0.613441260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.838000205000000, 0.738163555000000, 0.613441260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.481364600000000, 0.389031175000000, 0.575215960000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.981364600000000, 0.389031175000000, 0.575215960000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.481364600000000, 0.889031175000000, 0.575215960000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.981364600000000, 0.889031175000000, 0.575215960000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.018635400000000, 0.110968825000000, 0.424784040000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.518635400000000, 0.110968825000000, 0.424784040000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.018635400000000, 0.610968825000000, 0.424784040000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.518635400000000, 0.610968825000000, 0.424784040000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.161999795000000, 0.261836445000000, 0.386558740000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.661999795000000, 0.261836445000000, 0.386558740000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.161999795000000, 0.761836445000000, 0.386558740000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.661999795000000, 0.761836445000000, 0.386558740000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.379626630000000, 0.269156370000000, 0.382489670000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.879626630000000, 0.269156370000000, 0.382489670000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.379626630000000, 0.769156370000000, 0.382489670000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.879626630000000, 0.769156370000000, 0.382489670000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.120373370000000, 0.269156370000000, 0.117510330000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.620373370000000, 0.269156370000000, 0.117510330000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.120373370000000, 0.769156370000000, 0.117510330000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.620373370000000, 0.769156370000000, 0.117510330000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.338000205000000, 0.261836445000000, 0.113441260000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.838000205000000, 0.261836445000000, 0.113441260000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.338000205000000, 0.761836445000000, 0.113441260000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.838000205000000, 0.761836445000000, 0.113441260000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.481364600000000, 0.110968825000000, 0.075215960000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.981364600000000, 0.110968825000000, 0.075215960000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.481364600000000, 0.610968825000000, 0.075215960000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.981364600000000, 0.610968825000000, 0.075215960000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Rb) - [ 1.271309050000000, 0.000000000000000, -0.041118840000000 ] - [ 0.000000000000000, 1.430049470000000, 0.000000000000000 ] - [ -0.042996800000000, 0.000000000000000, 1.234656850000000 ]- # 2 (Rb) - [ 1.271309050000000, 0.000000000000000, -0.041118840000000 ] - [ 0.000000000000000, 1.430049470000000, 0.000000000000000 ] - [ -0.042996800000000, 0.000000000000000, 1.234656850000000 ]- # 3 (Zn) - [ 1.930031920000000, 0.000000000000000, -0.235277720000000 ] - [ 0.000000000000000, 1.892965370000000, 0.000000000000000 ] - [ -0.047297130000000, 0.000000000000000, 2.942409020000000 ]- # 4 (Zn) - [ 1.930031920000000, 0.000000000000000, -0.235277720000000 ] - [ 0.000000000000000, 1.892965370000000, 0.000000000000000 ] - [ -0.047297130000000, 0.000000000000000, 2.942409020000000 ]- # 5 (H) - [ 1.337779650000000, 1.218598660000000, 0.225128170000000 ] - [ 0.490279340000000, 0.652842570000000, 0.137464940000000 ] - [ 0.029579350000000, 0.087347950000000, 0.297996680000000 ]- # 6 (H) - [ 1.337779650000000, -1.218598660000000, 0.225128170000000 ] - [ -0.490279340000000, 0.652842570000000, -0.137464940000000 ] - [ 0.029579350000000, -0.087347950000000, 0.297996680000000 ]- # 7 (H) - [ 1.337779650000000, -1.218598660000000, 0.225128170000000 ] - [ -0.490279340000000, 0.652842570000000, -0.137464940000000 ] - [ 0.029579350000000, -0.087347950000000, 0.297996680000000 ]- # 8 (H) - [ 1.337779650000000, 1.218598660000000, 0.225128170000000 ] - [ 0.490279340000000, 0.652842570000000, 0.137464940000000 ] - [ 0.029579350000000, 0.087347950000000, 0.297996680000000 ]- # 9 (Se) - [ 3.158043900000000, -1.016202270000000, -0.251152270000000 ] - [ -0.536727490000000, 1.918575030000000, -0.212905970000000 ] - [ -0.265255910000000, -0.145836040000000, 2.928396350000000 ]- # 10 (Se) - [ 3.158043900000000, 1.016202270000000, -0.251152270000000 ] - [ 0.536727490000000, 1.918575030000000, 0.212905970000000 ] - [ -0.265255910000000, 0.145836040000000, 2.928396350000000 ]- # 11 (Se) - [ 3.158043900000000, 1.016202270000000, -0.251152270000000 ] - [ 0.536727490000000, 1.918575030000000, 0.212905970000000 ] - [ -0.265255910000000, 0.145836040000000, 2.928396350000000 ]- # 12 (Se) - [ 3.158043900000000, -1.016202270000000, -0.251152270000000 ] - [ -0.536727490000000, 1.918575030000000, -0.212905970000000 ] - [ -0.265255910000000, -0.145836040000000, 2.928396350000000 ]- # 13 (Cl) - [ -0.921071070000000, 0.000000000000000, 0.139340570000000 ] - [ 0.000000000000000, -1.483895740000000, 0.000000000000000 ] - [ 0.129085700000000, 0.000000000000000, -1.012039130000000 ]- # 14 (Cl) - [ -0.921071070000000, 0.000000000000000, 0.139340570000000 ] - [ 0.000000000000000, -1.483895740000000, 0.000000000000000 ] - [ 0.129085700000000, 0.000000000000000, -1.012039130000000 ]- # 15 (O) - [ -2.366838920000000, -0.387968020000000, -0.575843620000000 ] - [ 0.296590880000000, -0.950546530000000, 0.211599730000000 ] - [ -0.405186970000000, 0.122715460000000, -0.929194660000000 ]- # 16 (O) - [ -1.570449030000000, 0.833004150000000, 0.565664110000000 ] - [ 0.120134170000000, -1.306295740000000, -0.276896510000000 ] - [ 0.254300170000000, -0.594850980000000, -1.839550820000000 ]- # 17 (O) - [ -1.698670550000000, -0.534489690000000, 0.104731600000000 ] - [ -0.143422920000000, -1.234134890000000, 0.344212370000000 ] - [ 0.367167470000000, 0.795247960000000, -2.040160910000000 ]- # 18 (O) - [ -1.698670550000000, 0.534489690000000, 0.104731600000000 ] - [ 0.143422920000000, -1.234134890000000, -0.344212370000000 ] - [ 0.367167470000000, -0.795247960000000, -2.040160910000000 ]- # 19 (O) - [ -1.570449030000000, -0.833004150000000, 0.565664110000000 ] - [ -0.120134170000000, -1.306295740000000, 0.276896510000000 ] - [ 0.254300170000000, 0.594850980000000, -1.839550820000000 ]- # 20 (O) - [ -2.366838920000000, 0.387968020000000, -0.575843620000000 ] - [ -0.296590880000000, -0.950546530000000, -0.211599730000000 ] - [ -0.405186970000000, -0.122715460000000, -0.929194660000000 ]- # 21 (O) - [ -2.366838920000000, 0.387968020000000, -0.575843620000000 ] - [ -0.296590880000000, -0.950546530000000, -0.211599730000000 ] - [ -0.405186970000000, -0.122715460000000, -0.929194660000000 ]- # 22 (O) - [ -1.570449030000000, -0.833004150000000, 0.565664110000000 ] - [ -0.120134170000000, -1.306295740000000, 0.276896510000000 ] - [ 0.254300170000000, 0.594850980000000, -1.839550820000000 ]- # 23 (O) - [ -1.698670550000000, 0.534489690000000, 0.104731600000000 ] - [ 0.143422920000000, -1.234134890000000, -0.344212370000000 ] - [ 0.367167470000000, -0.795247960000000, -2.040160910000000 ]- # 24 (O) - [ -1.698670550000000, -0.534489690000000, 0.104731600000000 ] - [ -0.143422920000000, -1.234134890000000, 0.344212370000000 ] - [ 0.367167470000000, 0.795247960000000, -2.040160910000000 ]- # 25 (O) - [ -1.570449030000000, 0.833004150000000, 0.565664110000000 ] - [ 0.120134170000000, -1.306295740000000, -0.276896510000000 ] - [ 0.254300170000000, -0.594850980000000, -1.839550820000000 ]- # 26 (O) - [ -2.366838920000000, -0.387968020000000, -0.575843620000000 ] - [ 0.296590880000000, -0.950546530000000, 0.211599730000000 ] - [ -0.405186970000000, 0.122715460000000, -0.929194660000000 ]dielectric_constant: - [ 3.116588670000000, 0.000000000000000, -0.090179120000000 ] - 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