# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/79341e0a-104f-4e91-aaa2-83fdba5de4b3/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 Na2TeSe3 / C2/c (15) / materials id 573581](https://mdr.nims.go.jp/datasets/6f38d04d-722d-4dc6-884f-9dde0aba81c0) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.678087930000000, -2.898692130000000, -0.012781530000000 ] # a - [ 10.678087930000000, 2.898692130000000, -0.012781530000000 ] # b - [ -6.120201320000000, 0.000000000000000, 10.236145450000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.760460000000000, 0.746007280000000, 0.125933160000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.402191800000000, 0.452404320000000, 0.807669930000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.746007280000000, 0.760460000000000, 0.625933160000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.253992720000000, 0.239540000000000, 0.374066840000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.547595680000000, 0.597808200000000, 0.692330070000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.239540000000000, 0.253992720000000, 0.874066840000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.452404320000000, 0.402191800000000, 0.307669930000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.597808200000000, 0.547595680000000, 0.192330070000000 ] mass: 22.989769 - symbol: Te # 9 coordinates: [ 0.856671810000000, 0.933169170000000, 0.995121280000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.143328190000000, 0.066830830000000, 0.004878720000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.066830830000000, 0.143328190000000, 0.504878720000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.933169170000000, 0.856671810000000, 0.495121280000000 ] mass: 127.600000 - symbol: Se # 13 coordinates: [ 0.764503670000000, 0.751478950000000, 0.381721290000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.435422330000000, 0.386147010000000, 0.043406420000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.235496330000000, 0.248521050000000, 0.618278710000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.564577670000000, 0.613852990000000, 0.956593580000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.105672140000000, 0.056320780000000, 0.192414630000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.751478950000000, 0.764503670000000, 0.881721290000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.386147010000000, 0.435422330000000, 0.543406420000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.613852990000000, 0.564577670000000, 0.456593580000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.056320780000000, 0.105672140000000, 0.692414630000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.248521050000000, 0.235496330000000, 0.118278710000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.894327860000000, 0.943679220000000, 0.807585370000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.943679220000000, 0.894327860000000, 0.307585370000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.046858398183234, -0.172491585023898, 0.028016681847181 ] # a* - [ 0.046858398183234, 0.172491585023898, 0.028016681847181 ] # b* - [ 0.000117021006600, 0.000000000000000, 0.097762990669409 ] # c*unit_cell: lattice: - [ 21.356175860000000, 0.000000000000000, -0.025563060000000 ] # a - [ 0.000000000000000, 5.797384260000000, 0.000000000000000 ] # b - [ -6.120201320000000, 0.000000000000000, 10.236145450000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.753233640000000, 0.992773640000000, 0.125933160000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.927298060000000, 0.525106260000000, 0.807669930000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.253233640000000, 0.507226360000000, 0.625933160000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.746766360000000, 0.492773640000000, 0.374066840000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.072701940000000, 0.525106260000000, 0.692330070000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.246766360000000, 0.007226360000000, 0.874066840000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.927298060000000, 0.474893740000000, 0.307669930000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.072701940000000, 0.474893740000000, 0.192330070000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.253233640000000, 0.492773640000000, 0.125933160000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.427298060000000, 0.025106260000000, 0.807669930000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.753233640000000, 0.007226360000000, 0.625933160000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.246766360000000, 0.992773640000000, 0.374066840000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.572701940000000, 0.025106260000000, 0.692330070000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.746766360000000, 0.507226360000000, 0.874066840000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.427298060000000, 0.974893740000000, 0.307669930000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.572701940000000, 0.974893740000000, 0.192330070000000 ] mass: 22.989769 reduced_to: 8 - symbol: Te # 17 coordinates: [ 0.394920490000000, 0.538248680000000, 0.995121280000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.605079510000000, 0.461751320000000, 0.004878720000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.105079510000000, 0.038248680000000, 0.504878720000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.894920490000000, 0.961751320000000, 0.495121280000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.894920490000000, 0.038248680000000, 0.995121280000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 22 coordinates: [ 0.105079510000000, 0.961751320000000, 0.004878720000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 23 coordinates: [ 0.605079510000000, 0.538248680000000, 0.504878720000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 24 coordinates: [ 0.394920490000000, 0.461751320000000, 0.495121280000000 ] mass: 127.600000 reduced_to: 20 - symbol: Se # 25 coordinates: [ 0.757991310000000, 0.993487640000000, 0.381721290000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.910784670000000, 0.475362340000000, 0.043406420000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.242008690000000, 0.006512360000000, 0.618278710000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.089215330000000, 0.524637660000000, 0.956593580000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.080996460000000, 0.975324320000000, 0.192414630000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.257991310000000, 0.506512360000000, 0.881721290000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.910784670000000, 0.524637660000000, 0.543406420000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.089215330000000, 0.475362340000000, 0.456593580000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.080996460000000, 0.024675680000000, 0.692414630000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.742008690000000, 0.493487640000000, 0.118278710000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.919003540000000, 0.024675680000000, 0.807585370000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.919003540000000, 0.975324320000000, 0.307585370000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.257991310000000, 0.493487640000000, 0.381721290000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 38 coordinates: [ 0.410784670000000, 0.975362340000000, 0.043406420000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 39 coordinates: [ 0.742008690000000, 0.506512360000000, 0.618278710000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 40 coordinates: [ 0.589215330000000, 0.024637660000000, 0.956593580000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 41 coordinates: [ 0.580996460000000, 0.475324320000000, 0.192414630000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 42 coordinates: [ 0.757991310000000, 0.006512360000000, 0.881721290000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 43 coordinates: [ 0.410784670000000, 0.024637660000000, 0.543406420000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 44 coordinates: [ 0.589215330000000, 0.975362340000000, 0.456593580000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 45 coordinates: [ 0.580996460000000, 0.524675680000000, 0.692414630000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 46 coordinates: [ 0.242008690000000, 0.993487640000000, 0.118278710000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 47 coordinates: [ 0.419003540000000, 0.524675680000000, 0.807585370000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 48 coordinates: [ 0.419003540000000, 0.475324320000000, 0.307585370000000 ] mass: 78.960000 reduced_to: 36supercell: lattice: - [ 21.356175860000000, 0.000000000000000, -0.025563060000000 ] # a - [ 0.000000000000000, 17.392152780000000, 0.000000000000000 ] # b - [ -6.120201320000000, 0.000000000000000, 10.236145450000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.753233640000000, 0.330924546666667, 0.125933160000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.753233640000000, 0.664257880000000, 0.125933160000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.753233640000000, 0.997591213333333, 0.125933160000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.927298060000000, 0.175035420000000, 0.807669930000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.927298060000000, 0.508368753333333, 0.807669930000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 6 coordinates: [ 0.927298060000000, 0.841702086666667, 0.807669930000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 7 coordinates: [ 0.253233640000000, 0.169075453333333, 0.625933160000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.253233640000000, 0.502408786666667, 0.625933160000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.253233640000000, 0.835742120000000, 0.625933160000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 10 coordinates: [ 0.746766360000000, 0.164257880000000, 0.374066840000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.746766360000000, 0.497591213333333, 0.374066840000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 12 coordinates: [ 0.746766360000000, 0.830924546666667, 0.374066840000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 13 coordinates: [ 0.072701940000000, 0.175035420000000, 0.692330070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.072701940000000, 0.508368753333333, 0.692330070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.072701940000000, 0.841702086666667, 0.692330070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.246766360000000, 0.002408786666667, 0.874066840000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.246766360000000, 0.335742120000000, 0.874066840000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 18 coordinates: [ 0.246766360000000, 0.669075453333333, 0.874066840000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 19 coordinates: [ 0.927298060000000, 0.158297913333333, 0.307669930000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.927298060000000, 0.491631246666667, 0.307669930000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.927298060000000, 0.824964580000000, 0.307669930000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.072701940000000, 0.158297913333333, 0.192330070000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.072701940000000, 0.491631246666667, 0.192330070000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 24 coordinates: [ 0.072701940000000, 0.824964580000000, 0.192330070000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 25 coordinates: [ 0.253233640000000, 0.164257880000000, 0.125933160000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.253233640000000, 0.497591213333333, 0.125933160000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.253233640000000, 0.830924546666667, 0.125933160000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 28 coordinates: [ 0.427298060000000, 0.008368753333333, 0.807669930000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 29 coordinates: [ 0.427298060000000, 0.341702086666667, 0.807669930000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 30 coordinates: [ 0.427298060000000, 0.675035420000000, 0.807669930000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 31 coordinates: [ 0.753233640000000, 0.002408786666667, 0.625933160000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 32 coordinates: [ 0.753233640000000, 0.335742120000000, 0.625933160000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 33 coordinates: [ 0.753233640000000, 0.669075453333333, 0.625933160000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 34 coordinates: [ 0.246766360000000, 0.330924546666667, 0.374066840000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 35 coordinates: [ 0.246766360000000, 0.664257880000000, 0.374066840000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 36 coordinates: [ 0.246766360000000, 0.997591213333333, 0.374066840000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 37 coordinates: [ 0.572701940000000, 0.008368753333333, 0.692330070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 38 coordinates: [ 0.572701940000000, 0.341702086666667, 0.692330070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 39 coordinates: [ 0.572701940000000, 0.675035420000000, 0.692330070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 40 coordinates: [ 0.746766360000000, 0.169075453333333, 0.874066840000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 41 coordinates: [ 0.746766360000000, 0.502408786666667, 0.874066840000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 42 coordinates: [ 0.746766360000000, 0.835742120000000, 0.874066840000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 43 coordinates: [ 0.427298060000000, 0.324964580000000, 0.307669930000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 44 coordinates: [ 0.427298060000000, 0.658297913333333, 0.307669930000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 45 coordinates: [ 0.427298060000000, 0.991631246666667, 0.307669930000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 46 coordinates: [ 0.572701940000000, 0.324964580000000, 0.192330070000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 47 coordinates: [ 0.572701940000000, 0.658297913333333, 0.192330070000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 48 coordinates: [ 0.572701940000000, 0.991631246666667, 0.192330070000000 ] mass: 22.989769 reduced_to: 22 - symbol: Te # 49 coordinates: [ 0.394920490000000, 0.179416226666667, 0.995121280000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.394920490000000, 0.512749560000000, 0.995121280000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.394920490000000, 0.846082893333333, 0.995121280000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.605079510000000, 0.153917106666667, 0.004878720000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 53 coordinates: [ 0.605079510000000, 0.487250440000000, 0.004878720000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 54 coordinates: [ 0.605079510000000, 0.820583773333333, 0.004878720000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 55 coordinates: [ 0.105079510000000, 0.012749560000000, 0.504878720000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.105079510000000, 0.346082893333333, 0.504878720000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.105079510000000, 0.679416226666667, 0.504878720000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.894920490000000, 0.320583773333333, 0.495121280000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 59 coordinates: [ 0.894920490000000, 0.653917106666667, 0.495121280000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 60 coordinates: [ 0.894920490000000, 0.987250440000000, 0.495121280000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 61 coordinates: [ 0.894920490000000, 0.012749560000000, 0.995121280000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 62 coordinates: [ 0.894920490000000, 0.346082893333333, 0.995121280000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 63 coordinates: [ 0.894920490000000, 0.679416226666667, 0.995121280000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 64 coordinates: [ 0.105079510000000, 0.320583773333333, 0.004878720000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 65 coordinates: [ 0.105079510000000, 0.653917106666667, 0.004878720000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 66 coordinates: [ 0.105079510000000, 0.987250440000000, 0.004878720000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 67 coordinates: [ 0.605079510000000, 0.179416226666667, 0.504878720000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 68 coordinates: [ 0.605079510000000, 0.512749560000000, 0.504878720000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 69 coordinates: [ 0.605079510000000, 0.846082893333333, 0.504878720000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 70 coordinates: [ 0.394920490000000, 0.153917106666667, 0.495121280000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 71 coordinates: [ 0.394920490000000, 0.487250440000000, 0.495121280000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 72 coordinates: [ 0.394920490000000, 0.820583773333333, 0.495121280000000 ] mass: 127.600000 reduced_to: 58 - symbol: Se # 73 coordinates: [ 0.757991310000000, 0.331162546666667, 0.381721290000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.757991310000000, 0.664495880000000, 0.381721290000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.757991310000000, 0.997829213333333, 0.381721290000000 ] mass: 78.960000 reduced_to: 73 - 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