# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ab63aad7-ee55-4b3c-abb3-44b9f1673be7/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 Cs3NO4 / Pbca (61) / materials id 778950](https://mdr.nims.go.jp/datasets/4df07b66-f6fe-48e3-8978-18680277e9ae) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.818394180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.705664120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.511658600000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.941208900000000, 0.890594620000000, 0.380603090000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.941208900000000, 0.609405380000000, 0.880603090000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.891946710000000, 0.153616860000000, 0.953835470000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.891946710000000, 0.346383140000000, 0.453835470000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.816097400000000, 0.611723220000000, 0.250623450000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.816097400000000, 0.888276780000000, 0.750623450000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.683902600000000, 0.111723220000000, 0.250623450000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.683902600000000, 0.388276780000000, 0.750623450000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.608053290000000, 0.846383140000000, 0.453835470000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.608053290000000, 0.653616860000000, 0.953835470000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.558791100000000, 0.109405380000000, 0.880603090000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.558791100000000, 0.390594620000000, 0.380603090000000 ] mass: 132.905452 - symbol: Cs # 13 coordinates: [ 0.441208900000000, 0.609405380000000, 0.619396910000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.441208900000000, 0.890594620000000, 0.119396910000000 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.391946710000000, 0.346383140000000, 0.046164530000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.391946710000000, 0.153616860000000, 0.546164530000000 ] mass: 132.905452 - symbol: Cs # 17 coordinates: [ 0.316097400000000, 0.611723220000000, 0.249376550000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.316097400000000, 0.888276780000000, 0.749376550000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.183902600000000, 0.111723220000000, 0.249376550000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.183902600000000, 0.388276780000000, 0.749376550000000 ] mass: 132.905452 - symbol: Cs # 21 coordinates: [ 0.108053290000000, 0.653616860000000, 0.546164530000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.108053290000000, 0.846383140000000, 0.046164530000000 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.058791100000000, 0.109405380000000, 0.619396910000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.058791100000000, 0.390594620000000, 0.119396910000000 ] mass: 132.905452 - symbol: N # 25 coordinates: [ 0.779888060000000, 0.616636070000000, 0.589984570000000 ] mass: 14.006700 - symbol: N # 26 coordinates: [ 0.779888060000000, 0.883363930000000, 0.089984570000000 ] mass: 14.006700 - symbol: N # 27 coordinates: [ 0.720111940000000, 0.116636070000000, 0.589984570000000 ] mass: 14.006700 - symbol: N # 28 coordinates: [ 0.720111940000000, 0.383363930000000, 0.089984570000000 ] mass: 14.006700 - symbol: N # 29 coordinates: [ 0.279888060000000, 0.616636070000000, 0.910015430000000 ] mass: 14.006700 - symbol: N # 30 coordinates: [ 0.279888060000000, 0.883363930000000, 0.410015430000000 ] mass: 14.006700 - symbol: N # 31 coordinates: [ 0.220111940000000, 0.116636070000000, 0.910015430000000 ] mass: 14.006700 - symbol: N # 32 coordinates: [ 0.220111940000000, 0.383363930000000, 0.410015430000000 ] mass: 14.006700 - symbol: O # 33 coordinates: [ 0.869326510000000, 0.960337610000000, 0.129129180000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.869326510000000, 0.539662390000000, 0.629129180000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.836152710000000, 0.709018940000000, 0.529877910000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.836152710000000, 0.790981060000000, 0.029877910000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.801221490000000, 0.062339960000000, 0.506051030000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.801221490000000, 0.437660040000000, 0.006051030000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.786939190000000, 0.155268390000000, 0.695772000000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.786939190000000, 0.344731610000000, 0.195772000000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.713060810000000, 0.844731610000000, 0.195772000000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.713060810000000, 0.655268390000000, 0.695772000000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.698778510000000, 0.562339960000000, 0.506051030000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.698778510000000, 0.937660040000000, 0.006051030000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.663847290000000, 0.209018940000000, 0.529877910000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.663847290000000, 0.290981060000000, 0.029877910000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.630673490000000, 0.460337610000000, 0.129129180000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.630673490000000, 0.039662390000000, 0.629129180000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.369326510000000, 0.539662390000000, 0.870870820000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.369326510000000, 0.960337610000000, 0.370870820000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.336152710000000, 0.709018940000000, 0.970122090000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.336152710000000, 0.790981060000000, 0.470122090000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.301221490000000, 0.062339960000000, 0.993948970000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.301221490000000, 0.437660040000000, 0.493948970000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.286939190000000, 0.344731610000000, 0.304228000000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.286939190000000, 0.155268390000000, 0.804228000000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.213060810000000, 0.844731610000000, 0.304228000000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.213060810000000, 0.655268390000000, 0.804228000000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.198778510000000, 0.562339960000000, 0.993948970000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.198778510000000, 0.937660040000000, 0.493948970000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.163847290000000, 0.209018940000000, 0.970122090000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.163847290000000, 0.290981060000000, 0.470122090000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.130673490000000, 0.039662390000000, 0.870870820000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.130673490000000, 0.460337610000000, 0.370870820000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.092435160279952, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.085428728327462, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.095132465584451 ] # c*unit_cell: lattice: - [ 10.818394180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.705664120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.511658600000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.941208900000000, 0.890594620000000, 0.380603090000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.941208900000000, 0.609405380000000, 0.880603090000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.891946710000000, 0.153616860000000, 0.953835470000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.891946710000000, 0.346383140000000, 0.453835470000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.816097400000000, 0.611723220000000, 0.250623450000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.816097400000000, 0.888276780000000, 0.750623450000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.683902600000000, 0.111723220000000, 0.250623450000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.683902600000000, 0.388276780000000, 0.750623450000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.608053290000000, 0.846383140000000, 0.453835470000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.608053290000000, 0.653616860000000, 0.953835470000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.558791100000000, 0.109405380000000, 0.880603090000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.558791100000000, 0.390594620000000, 0.380603090000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.441208900000000, 0.609405380000000, 0.619396910000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.441208900000000, 0.890594620000000, 0.119396910000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.391946710000000, 0.346383140000000, 0.046164530000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.391946710000000, 0.153616860000000, 0.546164530000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.316097400000000, 0.611723220000000, 0.249376550000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.316097400000000, 0.888276780000000, 0.749376550000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.183902600000000, 0.111723220000000, 0.249376550000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.183902600000000, 0.388276780000000, 0.749376550000000 ] mass: 132.905452 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.108053290000000, 0.653616860000000, 0.546164530000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.108053290000000, 0.846383140000000, 0.046164530000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.058791100000000, 0.109405380000000, 0.619396910000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.058791100000000, 0.390594620000000, 0.119396910000000 ] mass: 132.905452 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.779888060000000, 0.616636070000000, 0.589984570000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.779888060000000, 0.883363930000000, 0.089984570000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.720111940000000, 0.116636070000000, 0.589984570000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.720111940000000, 0.383363930000000, 0.089984570000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.279888060000000, 0.616636070000000, 0.910015430000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.279888060000000, 0.883363930000000, 0.410015430000000 ] mass: 14.006700 reduced_to: 30 - symbol: N # 31 coordinates: [ 0.220111940000000, 0.116636070000000, 0.910015430000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.220111940000000, 0.383363930000000, 0.410015430000000 ] mass: 14.006700 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.869326510000000, 0.960337610000000, 0.129129180000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.869326510000000, 0.539662390000000, 0.629129180000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.836152710000000, 0.709018940000000, 0.529877910000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.836152710000000, 0.790981060000000, 0.029877910000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.801221490000000, 0.062339960000000, 0.506051030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.801221490000000, 0.437660040000000, 0.006051030000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.786939190000000, 0.155268390000000, 0.695772000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.786939190000000, 0.344731610000000, 0.195772000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.713060810000000, 0.844731610000000, 0.195772000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.713060810000000, 0.655268390000000, 0.695772000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.698778510000000, 0.562339960000000, 0.506051030000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.698778510000000, 0.937660040000000, 0.006051030000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.663847290000000, 0.209018940000000, 0.529877910000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.663847290000000, 0.290981060000000, 0.029877910000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.630673490000000, 0.460337610000000, 0.129129180000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.630673490000000, 0.039662390000000, 0.629129180000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.369326510000000, 0.539662390000000, 0.870870820000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.369326510000000, 0.960337610000000, 0.370870820000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.336152710000000, 0.709018940000000, 0.970122090000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.336152710000000, 0.790981060000000, 0.470122090000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.301221490000000, 0.062339960000000, 0.993948970000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.301221490000000, 0.437660040000000, 0.493948970000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.286939190000000, 0.344731610000000, 0.304228000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.286939190000000, 0.155268390000000, 0.804228000000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.213060810000000, 0.844731610000000, 0.304228000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.213060810000000, 0.655268390000000, 0.804228000000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.198778510000000, 0.562339960000000, 0.993948970000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.198778510000000, 0.937660040000000, 0.493948970000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.163847290000000, 0.209018940000000, 0.970122090000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.163847290000000, 0.290981060000000, 0.470122090000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.130673490000000, 0.039662390000000, 0.870870820000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.130673490000000, 0.460337610000000, 0.370870820000000 ] mass: 15.999400 reduced_to: 64supercell: lattice: - [ 21.636788360000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.705664120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.511658600000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.470604450000000, 0.890594620000000, 0.380603090000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.970604450000000, 0.890594620000000, 0.380603090000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.470604450000000, 0.609405380000000, 0.880603090000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.970604450000000, 0.609405380000000, 0.880603090000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.445973355000000, 0.153616860000000, 0.953835470000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.945973355000000, 0.153616860000000, 0.953835470000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.445973355000000, 0.346383140000000, 0.453835470000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.945973355000000, 0.346383140000000, 0.453835470000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.408048700000000, 0.611723220000000, 0.250623450000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.908048700000000, 0.611723220000000, 0.250623450000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.408048700000000, 0.888276780000000, 0.750623450000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.908048700000000, 0.888276780000000, 0.750623450000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.341951300000000, 0.111723220000000, 0.250623450000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.841951300000000, 0.111723220000000, 0.250623450000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.341951300000000, 0.388276780000000, 0.750623450000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.841951300000000, 0.388276780000000, 0.750623450000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 17 coordinates: [ 0.304026645000000, 0.846383140000000, 0.453835470000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.804026645000000, 0.846383140000000, 0.453835470000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.304026645000000, 0.653616860000000, 0.953835470000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.804026645000000, 0.653616860000000, 0.953835470000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 21 coordinates: [ 0.279395550000000, 0.109405380000000, 0.880603090000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.779395550000000, 0.109405380000000, 0.880603090000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.279395550000000, 0.390594620000000, 0.380603090000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.779395550000000, 0.390594620000000, 0.380603090000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 25 coordinates: [ 0.220604450000000, 0.609405380000000, 0.619396910000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.720604450000000, 0.609405380000000, 0.619396910000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.220604450000000, 0.890594620000000, 0.119396910000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.720604450000000, 0.890594620000000, 0.119396910000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 29 coordinates: [ 0.195973355000000, 0.346383140000000, 0.046164530000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.695973355000000, 0.346383140000000, 0.046164530000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.195973355000000, 0.153616860000000, 0.546164530000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 32 coordinates: [ 0.695973355000000, 0.153616860000000, 0.546164530000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 33 coordinates: [ 0.158048700000000, 0.611723220000000, 0.249376550000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.658048700000000, 0.611723220000000, 0.249376550000000 ] mass: 132.905452 reduced_to: 33 - 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