# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/17d4633f-599c-4a33-aa25-1f86d964d135/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 Na4Si2Te5 / P2_1/c (14) / materials id 569337](https://mdr.nims.go.jp/datasets/4b0ba609-34c4-454a-ab07-78ba15129480) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.932083730000000, 0.000000000000000, -0.061260950000000 ] # a - [ 0.000000000000000, 12.773139400000000, 0.000000000000000 ] # b - [ -0.602674100000000, 0.000000000000000, 14.746475840000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.693556810000000, 0.908517690000000, 0.638790930000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.404763690000000, 0.875504330000000, 0.551128510000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.306443190000000, 0.091482310000000, 0.361209070000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.595236310000000, 0.124495670000000, 0.448871490000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.995561180000000, 0.090040430000000, 0.232532540000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.401668690000000, 0.124708750000000, 0.054747380000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.920819770000000, 0.364749340000000, 0.068155250000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.306443190000000, 0.408517690000000, 0.861209070000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.116480390000000, 0.365247070000000, 0.463602460000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.004438820000000, 0.590040430000000, 0.267467460000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.079180230000000, 0.864749340000000, 0.431844750000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.693556810000000, 0.591482310000000, 0.138790930000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.883519610000000, 0.634752930000000, 0.536397540000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.598331310000000, 0.875291250000000, 0.945252620000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.116480390000000, 0.134752930000000, 0.963602460000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.514009650000000, 0.156920910000000, 0.738860970000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.792323010000000, 0.141345550000000, 0.847643730000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.401668690000000, 0.375291250000000, 0.554747380000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.207676990000000, 0.858654450000000, 0.152356270000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.598331310000000, 0.624708750000000, 0.445252620000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.485990350000000, 0.843079090000000, 0.261139030000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.079180230000000, 0.635250660000000, 0.931844750000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.995561180000000, 0.409959570000000, 0.732532540000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.514009650000000, 0.343079090000000, 0.238860970000000 ] mass: 22.989769 - symbol: Na # 25 coordinates: [ 0.595236310000000, 0.375504330000000, 0.948871490000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.207676990000000, 0.641345550000000, 0.652356270000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.404763690000000, 0.624495670000000, 0.051128510000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.004438820000000, 0.909959570000000, 0.767467460000000 ] mass: 22.989769 - symbol: Na # 29 coordinates: [ 0.792323010000000, 0.358654450000000, 0.347643730000000 ] mass: 22.989769 - symbol: Na # 30 coordinates: [ 0.920819770000000, 0.135250660000000, 0.568155250000000 ] mass: 22.989769 - symbol: Na # 31 coordinates: [ 0.883519610000000, 0.865247070000000, 0.036397540000000 ] mass: 22.989769 - symbol: Na # 32 coordinates: [ 0.485990350000000, 0.656920910000000, 0.761139030000000 ] mass: 22.989769 - symbol: Si # 33 coordinates: [ 0.222301450000000, 0.408917860000000, 0.089602090000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.278080090000000, 0.660414680000000, 0.415017040000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.325015090000000, 0.941855670000000, 0.791860030000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.180038450000000, 0.194372920000000, 0.713127190000000 ] mass: 28.085500 - symbol: Si # 37 coordinates: [ 0.819961550000000, 0.694372920000000, 0.786872810000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.777698550000000, 0.591082140000000, 0.910397910000000 ] mass: 28.085500 - symbol: Si # 39 coordinates: [ 0.222301450000000, 0.091082140000000, 0.589602090000000 ] mass: 28.085500 - symbol: Si # 40 coordinates: [ 0.777698550000000, 0.908917860000000, 0.410397910000000 ] mass: 28.085500 - symbol: Si # 41 coordinates: [ 0.721919910000000, 0.339585320000000, 0.584982960000000 ] mass: 28.085500 - symbol: Si # 42 coordinates: [ 0.278080090000000, 0.839585320000000, 0.915017040000000 ] mass: 28.085500 - symbol: Si # 43 coordinates: [ 0.819961550000000, 0.805627080000000, 0.286872810000000 ] mass: 28.085500 - symbol: Si # 44 coordinates: [ 0.674984910000000, 0.441855670000000, 0.708139970000000 ] mass: 28.085500 - symbol: Si # 45 coordinates: [ 0.674984910000000, 0.058144330000000, 0.208139970000000 ] mass: 28.085500 - symbol: Si # 46 coordinates: [ 0.325015090000000, 0.558144330000000, 0.291860030000000 ] mass: 28.085500 - symbol: Si # 47 coordinates: [ 0.721919910000000, 0.160414680000000, 0.084982960000000 ] mass: 28.085500 - symbol: Si # 48 coordinates: [ 0.180038450000000, 0.305627080000000, 0.213127190000000 ] mass: 28.085500 - symbol: Te # 49 coordinates: [ 0.397267430000000, 0.874918130000000, 0.043184990000000 ] mass: 127.600000 - symbol: Te # 50 coordinates: [ 0.209593630000000, 0.379573710000000, 0.668148360000000 ] mass: 127.600000 - symbol: Te # 51 coordinates: [ 0.397267430000000, 0.625081870000000, 0.543184990000000 ] mass: 127.600000 - symbol: Te # 52 coordinates: [ 0.505921810000000, 0.404949060000000, 0.744374510000000 ] mass: 127.600000 - symbol: Te # 53 coordinates: [ 0.692471520000000, 0.635705830000000, 0.663861900000000 ] mass: 127.600000 - symbol: Te # 54 coordinates: [ 0.204188590000000, 0.593219020000000, 0.158770520000000 ] mass: 127.600000 - symbol: Te # 55 coordinates: [ 0.790406370000000, 0.879573710000000, 0.831851640000000 ] mass: 127.600000 - symbol: Te # 56 coordinates: [ 0.014992850000000, 0.160591540000000, 0.763202200000000 ] mass: 127.600000 - symbol: Te # 57 coordinates: [ 0.985007150000000, 0.839408460000000, 0.236797800000000 ] mass: 127.600000 - symbol: Te # 58 coordinates: [ 0.607573060000000, 0.873346740000000, 0.445319310000000 ] mass: 127.600000 - symbol: Te # 59 coordinates: [ 0.795811410000000, 0.406780980000000, 0.841229480000000 ] mass: 127.600000 - symbol: Te # 60 coordinates: [ 0.602732570000000, 0.374918130000000, 0.456815010000000 ] mass: 127.600000 - symbol: Te # 61 coordinates: [ 0.111819060000000, 0.885975320000000, 0.958900450000000 ] mass: 127.600000 - symbol: Te # 62 coordinates: [ 0.602732570000000, 0.125081870000000, 0.956815010000000 ] mass: 127.600000 - symbol: Te # 63 coordinates: [ 0.712919020000000, 0.343622050000000, 0.145937760000000 ] mass: 127.600000 - symbol: Te # 64 coordinates: [ 0.307528480000000, 0.364294170000000, 0.336138100000000 ] mass: 127.600000 - symbol: Te # 65 coordinates: [ 0.109059730000000, 0.117488850000000, 0.457132880000000 ] mass: 127.600000 - symbol: Te # 66 coordinates: [ 0.111819060000000, 0.614024680000000, 0.458900450000000 ] mass: 127.600000 - symbol: Te # 67 coordinates: [ 0.494078190000000, 0.595050940000000, 0.255625490000000 ] mass: 127.600000 - symbol: Te # 68 coordinates: [ 0.712919020000000, 0.156377950000000, 0.645937760000000 ] mass: 127.600000 - symbol: Te # 69 coordinates: [ 0.890940270000000, 0.617488850000000, 0.042867120000000 ] mass: 127.600000 - symbol: Te # 70 coordinates: [ 0.888180940000000, 0.114024680000000, 0.041099550000000 ] mass: 127.600000 - symbol: Te # 71 coordinates: [ 0.109059730000000, 0.382511150000000, 0.957132880000000 ] mass: 127.600000 - symbol: Te # 72 coordinates: [ 0.014992850000000, 0.339408460000000, 0.263202200000000 ] mass: 127.600000 - symbol: Te # 73 coordinates: [ 0.204188590000000, 0.906780980000000, 0.658770520000000 ] mass: 127.600000 - symbol: Te # 74 coordinates: [ 0.692471520000000, 0.864294170000000, 0.163861900000000 ] mass: 127.600000 - symbol: Te # 75 coordinates: [ 0.790406370000000, 0.620426290000000, 0.331851640000000 ] mass: 127.600000 - symbol: Te # 76 coordinates: [ 0.607573060000000, 0.626653260000000, 0.945319310000000 ] mass: 127.600000 - symbol: Te # 77 coordinates: [ 0.494078190000000, 0.904949060000000, 0.755625490000000 ] mass: 127.600000 - symbol: Te # 78 coordinates: [ 0.287080980000000, 0.656377950000000, 0.854062240000000 ] mass: 127.600000 - symbol: Te # 79 coordinates: [ 0.392426940000000, 0.126653260000000, 0.554680690000000 ] mass: 127.600000 - symbol: Te # 80 coordinates: [ 0.392426940000000, 0.373346740000000, 0.054680690000000 ] mass: 127.600000 - symbol: Te # 81 coordinates: [ 0.888180940000000, 0.385975320000000, 0.541099550000000 ] mass: 127.600000 - symbol: Te # 82 coordinates: [ 0.890940270000000, 0.882511150000000, 0.542867120000000 ] mass: 127.600000 - symbol: Te # 83 coordinates: [ 0.505921810000000, 0.095050940000000, 0.244374510000000 ] mass: 127.600000 - symbol: Te # 84 coordinates: [ 0.307528480000000, 0.135705830000000, 0.836138100000000 ] mass: 127.600000 - symbol: Te # 85 coordinates: [ 0.209593630000000, 0.120426290000000, 0.168148360000000 ] mass: 127.600000 - symbol: Te # 86 coordinates: [ 0.985007150000000, 0.660591540000000, 0.736797800000000 ] mass: 127.600000 - symbol: Te # 87 coordinates: [ 0.287080980000000, 0.843622050000000, 0.354062240000000 ] mass: 127.600000 - symbol: Te # 88 coordinates: [ 0.795811410000000, 0.093219020000000, 0.341229480000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.071789673204501, 0.000000000000000, 0.002933973998754 ] # a* - [ 0.000000000000000, 0.078289288849380, 0.000000000000000 ] # b* - [ 0.000298234210561, 0.000000000000000, 0.067825000962022 ] # c*unit_cell: lattice: - [ 13.932083730000000, 0.000000000000000, -0.061260950000000 ] # a - [ 0.000000000000000, 12.773139400000000, 0.000000000000000 ] # b - [ -0.602674100000000, 0.000000000000000, 14.746475840000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.693556810000000, 0.908517690000000, 0.638790930000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.404763690000000, 0.875504330000000, 0.551128510000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.306443190000000, 0.091482310000000, 0.361209070000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.595236310000000, 0.124495670000000, 0.448871490000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.995561180000000, 0.090040430000000, 0.232532540000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.401668690000000, 0.124708750000000, 0.054747380000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.920819770000000, 0.364749340000000, 0.068155250000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.306443190000000, 0.408517690000000, 0.861209070000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.116480390000000, 0.365247070000000, 0.463602460000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.004438820000000, 0.590040430000000, 0.267467460000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.079180230000000, 0.864749340000000, 0.431844750000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.693556810000000, 0.591482310000000, 0.138790930000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.883519610000000, 0.634752930000000, 0.536397540000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.598331310000000, 0.875291250000000, 0.945252620000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.116480390000000, 0.134752930000000, 0.963602460000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.514009650000000, 0.156920910000000, 0.738860970000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.792323010000000, 0.141345550000000, 0.847643730000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.401668690000000, 0.375291250000000, 0.554747380000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.207676990000000, 0.858654450000000, 0.152356270000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.598331310000000, 0.624708750000000, 0.445252620000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.485990350000000, 0.843079090000000, 0.261139030000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.079180230000000, 0.635250660000000, 0.931844750000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.995561180000000, 0.409959570000000, 0.732532540000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.514009650000000, 0.343079090000000, 0.238860970000000 ] mass: 22.989769 reduced_to: 24 - symbol: Na # 25 coordinates: [ 0.595236310000000, 0.375504330000000, 0.948871490000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.207676990000000, 0.641345550000000, 0.652356270000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 27 coordinates: [ 0.404763690000000, 0.624495670000000, 0.051128510000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.004438820000000, 0.909959570000000, 0.767467460000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.792323010000000, 0.358654450000000, 0.347643730000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.920819770000000, 0.135250660000000, 0.568155250000000 ] mass: 22.989769 reduced_to: 30 - symbol: Na # 31 coordinates: [ 0.883519610000000, 0.865247070000000, 0.036397540000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.485990350000000, 0.656920910000000, 0.761139030000000 ] mass: 22.989769 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.222301450000000, 0.408917860000000, 0.089602090000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.278080090000000, 0.660414680000000, 0.415017040000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.325015090000000, 0.941855670000000, 0.791860030000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.180038450000000, 0.194372920000000, 0.713127190000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.819961550000000, 0.694372920000000, 0.786872810000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.777698550000000, 0.591082140000000, 0.910397910000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.222301450000000, 0.091082140000000, 0.589602090000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.777698550000000, 0.908917860000000, 0.410397910000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 41 coordinates: [ 0.721919910000000, 0.339585320000000, 0.584982960000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.278080090000000, 0.839585320000000, 0.915017040000000 ] mass: 28.085500 reduced_to: 42 - symbol: Si # 43 coordinates: [ 0.819961550000000, 0.805627080000000, 0.286872810000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.674984910000000, 0.441855670000000, 0.708139970000000 ] mass: 28.085500 reduced_to: 44 - symbol: Si # 45 coordinates: [ 0.674984910000000, 0.058144330000000, 0.208139970000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.325015090000000, 0.558144330000000, 0.291860030000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 47 coordinates: [ 0.721919910000000, 0.160414680000000, 0.084982960000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.180038450000000, 0.305627080000000, 0.213127190000000 ] mass: 28.085500 reduced_to: 48 - symbol: Te # 49 coordinates: [ 0.397267430000000, 0.874918130000000, 0.043184990000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.209593630000000, 0.379573710000000, 0.668148360000000 ] mass: 127.600000 reduced_to: 50 - symbol: Te # 51 coordinates: [ 0.397267430000000, 0.625081870000000, 0.543184990000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 52 coordinates: [ 0.505921810000000, 0.404949060000000, 0.744374510000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 53 coordinates: [ 0.692471520000000, 0.635705830000000, 0.663861900000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.204188590000000, 0.593219020000000, 0.158770520000000 ] mass: 127.600000 reduced_to: 54 - symbol: Te # 55 coordinates: [ 0.790406370000000, 0.879573710000000, 0.831851640000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.014992850000000, 0.160591540000000, 0.763202200000000 ] mass: 127.600000 reduced_to: 56 - symbol: Te # 57 coordinates: [ 0.985007150000000, 0.839408460000000, 0.236797800000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.607573060000000, 0.873346740000000, 0.445319310000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 59 coordinates: [ 0.795811410000000, 0.406780980000000, 0.841229480000000 ] mass: 127.600000 reduced_to: 59 - symbol: Te # 60 coordinates: [ 0.602732570000000, 0.374918130000000, 0.456815010000000 ] mass: 127.600000 reduced_to: 60 - symbol: Te # 61 coordinates: [ 0.111819060000000, 0.885975320000000, 0.958900450000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.602732570000000, 0.125081870000000, 0.956815010000000 ] mass: 127.600000 reduced_to: 62 - symbol: Te # 63 coordinates: [ 0.712919020000000, 0.343622050000000, 0.145937760000000 ] mass: 127.600000 reduced_to: 63 - symbol: Te # 64 coordinates: [ 0.307528480000000, 0.364294170000000, 0.336138100000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 65 coordinates: [ 0.109059730000000, 0.117488850000000, 0.457132880000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.111819060000000, 0.614024680000000, 0.458900450000000 ] mass: 127.600000 reduced_to: 66 - symbol: Te # 67 coordinates: [ 0.494078190000000, 0.595050940000000, 0.255625490000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.712919020000000, 0.156377950000000, 0.645937760000000 ] mass: 127.600000 reduced_to: 68 - symbol: Te # 69 coordinates: [ 0.890940270000000, 0.617488850000000, 0.042867120000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.888180940000000, 0.114024680000000, 0.041099550000000 ] mass: 127.600000 reduced_to: 70 - symbol: Te # 71 coordinates: [ 0.109059730000000, 0.382511150000000, 0.957132880000000 ] mass: 127.600000 reduced_to: 71 - symbol: Te # 72 coordinates: [ 0.014992850000000, 0.339408460000000, 0.263202200000000 ] mass: 127.600000 reduced_to: 72 - symbol: Te # 73 coordinates: [ 0.204188590000000, 0.906780980000000, 0.658770520000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.692471520000000, 0.864294170000000, 0.163861900000000 ] mass: 127.600000 reduced_to: 74 - symbol: Te # 75 coordinates: [ 0.790406370000000, 0.620426290000000, 0.331851640000000 ] mass: 127.600000 reduced_to: 75 - symbol: Te # 76 coordinates: [ 0.607573060000000, 0.626653260000000, 0.945319310000000 ] mass: 127.600000 reduced_to: 76 - symbol: Te # 77 coordinates: [ 0.494078190000000, 0.904949060000000, 0.755625490000000 ] mass: 127.600000 reduced_to: 77 - 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