# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cc158985-4efa-4956-bcc1-1f8ffd4df1ef/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 Cs4PbO4 / P2_1/c (14) / materials id 542099](https://mdr.nims.go.jp/datasets/9b5d18c8-c4cb-4f28-a21e-0bbb247aebd8) ## 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.730371300000000, 0.000000000000000, -0.003769540000000 ] # a - [ 0.000000000000000, 7.379104010000000, 0.000000000000000 ] # b - [ -4.188612050000000, 0.000000000000000, 10.943002130000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.240417840000000, 0.372420800000000, 0.492869460000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.759582160000000, 0.872420800000000, 0.007130540000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.759582160000000, 0.627579200000000, 0.507130540000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.240417840000000, 0.127579200000000, 0.992869460000000 ] mass: 207.200000 - symbol: Cs # 5 coordinates: [ 0.160350570000000, 0.609100660000000, 0.084375540000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.839649430000000, 0.109100660000000, 0.415624460000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.839649430000000, 0.390899340000000, 0.915624460000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.160350570000000, 0.890899340000000, 0.584375540000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.424977630000000, 0.315276300000000, 0.293585750000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.575022370000000, 0.815276300000000, 0.206414250000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.575022370000000, 0.684723700000000, 0.706414250000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.424977630000000, 0.184723700000000, 0.793585750000000 ] mass: 132.905452 - symbol: Cs # 13 coordinates: [ 0.059316370000000, 0.083774310000000, 0.200400660000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.940683630000000, 0.583774310000000, 0.299599340000000 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.940683630000000, 0.916225690000000, 0.799599340000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.059316370000000, 0.416225690000000, 0.700400660000000 ] mass: 132.905452 - symbol: Cs # 17 coordinates: [ 0.630185750000000, 0.334075220000000, 0.108717490000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.369814250000000, 0.834075220000000, 0.391282510000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.369814250000000, 0.665924780000000, 0.891282510000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.630185750000000, 0.165924780000000, 0.608717490000000 ] mass: 132.905452 - symbol: O # 21 coordinates: [ 0.364468760000000, 0.158878140000000, 0.516273970000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.635531240000000, 0.658878140000000, 0.983726030000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.635531240000000, 0.841121860000000, 0.483726030000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.364468760000000, 0.341121860000000, 0.016273970000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.069731400000000, 0.262924560000000, 0.471890770000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.930268600000000, 0.762924560000000, 0.028109230000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.930268600000000, 0.737075440000000, 0.528109230000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.069731400000000, 0.237075440000000, 0.971890770000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.309984380000000, 0.534542260000000, 0.650068400000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.690015620000000, 0.034542260000000, 0.849931600000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.690015620000000, 0.465457740000000, 0.349931600000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.309984380000000, 0.965457740000000, 0.150068400000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.215477260000000, 0.511130340000000, 0.330034950000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.784522740000000, 0.011130340000000, 0.169965050000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.784522740000000, 0.488869660000000, 0.669965050000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.215477260000000, 0.988869660000000, 0.830034950000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.085259280461727, 0.000000000000000, 0.032634376314091 ] # a* - [ 0.000000000000000, 0.135517807940479, 0.000000000000000 ] # b* - [ 0.000029369295944, 0.000000000000000, 0.091393842814402 ] # c*unit_cell: lattice: - [ 11.730371300000000, 0.000000000000000, -0.003769540000000 ] # a - [ 0.000000000000000, 7.379104010000000, 0.000000000000000 ] # b - [ -4.188612050000000, 0.000000000000000, 10.943002130000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.240417840000000, 0.372420800000000, 0.492869460000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.759582160000000, 0.872420800000000, 0.007130540000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.759582160000000, 0.627579200000000, 0.507130540000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.240417840000000, 0.127579200000000, 0.992869460000000 ] mass: 207.200000 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.160350570000000, 0.609100660000000, 0.084375540000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.839649430000000, 0.109100660000000, 0.415624460000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.839649430000000, 0.390899340000000, 0.915624460000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.160350570000000, 0.890899340000000, 0.584375540000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.424977630000000, 0.315276300000000, 0.293585750000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.575022370000000, 0.815276300000000, 0.206414250000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.575022370000000, 0.684723700000000, 0.706414250000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.424977630000000, 0.184723700000000, 0.793585750000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.059316370000000, 0.083774310000000, 0.200400660000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.940683630000000, 0.583774310000000, 0.299599340000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.940683630000000, 0.916225690000000, 0.799599340000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.059316370000000, 0.416225690000000, 0.700400660000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.630185750000000, 0.334075220000000, 0.108717490000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.369814250000000, 0.834075220000000, 0.391282510000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.369814250000000, 0.665924780000000, 0.891282510000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.630185750000000, 0.165924780000000, 0.608717490000000 ] mass: 132.905452 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.364468760000000, 0.158878140000000, 0.516273970000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.635531240000000, 0.658878140000000, 0.983726030000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.635531240000000, 0.841121860000000, 0.483726030000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.364468760000000, 0.341121860000000, 0.016273970000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.069731400000000, 0.262924560000000, 0.471890770000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.930268600000000, 0.762924560000000, 0.028109230000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.930268600000000, 0.737075440000000, 0.528109230000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.069731400000000, 0.237075440000000, 0.971890770000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.309984380000000, 0.534542260000000, 0.650068400000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.690015620000000, 0.034542260000000, 0.849931600000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.690015620000000, 0.465457740000000, 0.349931600000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.309984380000000, 0.965457740000000, 0.150068400000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.215477260000000, 0.511130340000000, 0.330034950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.784522740000000, 0.011130340000000, 0.169965050000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.784522740000000, 0.488869660000000, 0.669965050000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.215477260000000, 0.988869660000000, 0.830034950000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 11.730371300000000, 0.000000000000000, -0.003769540000000 ] # a - [ 0.000000000000000, 14.758208020000000, 0.000000000000000 ] # b - [ -8.377224099999999, 0.000000000000000, 21.886004260000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.240417840000000, 0.186210400000000, 0.246434730000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.240417840000000, 0.686210400000000, 0.246434730000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.240417840000000, 0.186210400000000, 0.746434730000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.240417840000000, 0.686210400000000, 0.746434730000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.759582160000000, 0.436210400000000, 0.003565270000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.759582160000000, 0.936210400000000, 0.003565270000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.759582160000000, 0.436210400000000, 0.503565270000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.759582160000000, 0.936210400000000, 0.503565270000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 9 coordinates: [ 0.759582160000000, 0.313789600000000, 0.253565270000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.759582160000000, 0.813789600000000, 0.253565270000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.759582160000000, 0.313789600000000, 0.753565270000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.759582160000000, 0.813789600000000, 0.753565270000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 13 coordinates: [ 0.240417840000000, 0.063789600000000, 0.496434730000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.240417840000000, 0.563789600000000, 0.496434730000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.240417840000000, 0.063789600000000, 0.996434730000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.240417840000000, 0.563789600000000, 0.996434730000000 ] mass: 207.200000 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.160350570000000, 0.304550330000000, 0.042187770000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.160350570000000, 0.804550330000000, 0.042187770000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.160350570000000, 0.304550330000000, 0.542187770000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.160350570000000, 0.804550330000000, 0.542187770000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.839649430000000, 0.054550330000000, 0.207812230000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.839649430000000, 0.554550330000000, 0.207812230000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.839649430000000, 0.054550330000000, 0.707812230000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.839649430000000, 0.554550330000000, 0.707812230000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.839649430000000, 0.195449670000000, 0.457812230000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.839649430000000, 0.695449670000000, 0.457812230000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.839649430000000, 0.195449670000000, 0.957812230000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.839649430000000, 0.695449670000000, 0.957812230000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.160350570000000, 0.445449670000000, 0.292187770000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.160350570000000, 0.945449670000000, 0.292187770000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.160350570000000, 0.445449670000000, 0.792187770000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.160350570000000, 0.945449670000000, 0.792187770000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 33 coordinates: [ 0.424977630000000, 0.157638150000000, 0.146792875000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.424977630000000, 0.657638150000000, 0.146792875000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.424977630000000, 0.157638150000000, 0.646792875000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.424977630000000, 0.657638150000000, 0.646792875000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 37 coordinates: [ 0.575022370000000, 0.407638150000000, 0.103207125000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.575022370000000, 0.907638150000000, 0.103207125000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.575022370000000, 0.407638150000000, 0.603207125000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 40 coordinates: [ 0.575022370000000, 0.907638150000000, 0.603207125000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 41 coordinates: [ 0.575022370000000, 0.342361850000000, 0.353207125000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.575022370000000, 0.842361850000000, 0.353207125000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 43 coordinates: [ 0.575022370000000, 0.342361850000000, 0.853207125000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 44 coordinates: [ 0.575022370000000, 0.842361850000000, 0.853207125000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 45 coordinates: [ 0.424977630000000, 0.092361850000000, 0.396792875000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 46 coordinates: [ 0.424977630000000, 0.592361850000000, 0.396792875000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 47 coordinates: [ 0.424977630000000, 0.092361850000000, 0.896792875000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 48 coordinates: [ 0.424977630000000, 0.592361850000000, 0.896792875000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 49 coordinates: [ 0.059316370000000, 0.041887155000000, 0.100200330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.059316370000000, 0.541887155000000, 0.100200330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 51 coordinates: [ 0.059316370000000, 0.041887155000000, 0.600200330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 52 coordinates: [ 0.059316370000000, 0.541887155000000, 0.600200330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 53 coordinates: [ 0.940683630000000, 0.291887155000000, 0.149799670000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 54 coordinates: [ 0.940683630000000, 0.791887155000000, 0.149799670000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 55 coordinates: [ 0.940683630000000, 0.291887155000000, 0.649799670000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 56 coordinates: [ 0.940683630000000, 0.791887155000000, 0.649799670000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 57 coordinates: [ 0.940683630000000, 0.458112845000000, 0.399799670000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 58 coordinates: [ 0.940683630000000, 0.958112845000000, 0.399799670000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 59 coordinates: [ 0.940683630000000, 0.458112845000000, 0.899799670000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 60 coordinates: [ 0.940683630000000, 0.958112845000000, 0.899799670000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 61 coordinates: [ 0.059316370000000, 0.208112845000000, 0.350200330000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 62 coordinates: [ 0.059316370000000, 0.708112845000000, 0.350200330000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 63 coordinates: [ 0.059316370000000, 0.208112845000000, 0.850200330000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 64 coordinates: [ 0.059316370000000, 0.708112845000000, 0.850200330000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 65 coordinates: [ 0.630185750000000, 0.167037610000000, 0.054358745000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 66 coordinates: [ 0.630185750000000, 0.667037610000000, 0.054358745000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 67 coordinates: [ 0.630185750000000, 0.167037610000000, 0.554358745000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 68 coordinates: [ 0.630185750000000, 0.667037610000000, 0.554358745000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 69 coordinates: [ 0.369814250000000, 0.417037610000000, 0.195641255000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 70 coordinates: [ 0.369814250000000, 0.917037610000000, 0.195641255000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 71 coordinates: [ 0.369814250000000, 0.417037610000000, 0.695641255000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 72 coordinates: [ 0.369814250000000, 0.917037610000000, 0.695641255000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 73 coordinates: [ 0.369814250000000, 0.332962390000000, 0.445641255000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.369814250000000, 0.832962390000000, 0.445641255000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.369814250000000, 0.332962390000000, 0.945641255000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.369814250000000, 0.832962390000000, 0.945641255000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.630185750000000, 0.082962390000000, 0.304358745000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 78 coordinates: [ 0.630185750000000, 0.582962390000000, 0.304358745000000 ] mass: 132.905452 reduced_to: 77 - 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