# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/30db8c56-a474-4962-ad00-137ef7cdafea/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 CsLaZr6FeCl18 / P-31c (163) / materials id 569543](https://mdr.nims.go.jp/datasets/26e6ab67-fbc5-4c49-886c-c6ebc6f9d02e) ## 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: "P-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.618701250000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.809350630000000, 8.330039630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.334565150000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 132.905452 - symbol: La # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 138.905470 - symbol: Zr # 5 coordinates: [ 0.222391640000000, 0.179164980000000, 0.924606750000000 ] mass: 91.224000 - symbol: Zr # 6 coordinates: [ 0.043226650000000, 0.222391640000000, 0.075393250000000 ] mass: 91.224000 - symbol: Zr # 7 coordinates: [ 0.777608360000000, 0.820835020000000, 0.075393250000000 ] mass: 91.224000 - symbol: Zr # 8 coordinates: [ 0.222391640000000, 0.043226650000000, 0.575393250000000 ] mass: 91.224000 - symbol: Zr # 9 coordinates: [ 0.179164980000000, 0.956773350000000, 0.075393250000000 ] mass: 91.224000 - symbol: Zr # 10 coordinates: [ 0.820835020000000, 0.043226650000000, 0.924606750000000 ] mass: 91.224000 - symbol: Zr # 11 coordinates: [ 0.956773350000000, 0.777608360000000, 0.924606750000000 ] mass: 91.224000 - symbol: Zr # 12 coordinates: [ 0.820835020000000, 0.777608360000000, 0.575393250000000 ] mass: 91.224000 - symbol: Zr # 13 coordinates: [ 0.043226650000000, 0.820835020000000, 0.424606750000000 ] mass: 91.224000 - symbol: Zr # 14 coordinates: [ 0.179164980000000, 0.222391640000000, 0.424606750000000 ] mass: 91.224000 - symbol: Zr # 15 coordinates: [ 0.956773350000000, 0.179164980000000, 0.575393250000000 ] mass: 91.224000 - symbol: Zr # 16 coordinates: [ 0.777608360000000, 0.956773350000000, 0.424606750000000 ] mass: 91.224000 - symbol: Fe # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 - symbol: Fe # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 55.845000 - symbol: Cl # 19 coordinates: [ 0.809909700000000, 0.045257470000000, 0.159831460000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.576395840000000, 0.721575190000000, 0.500514390000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.457512470000000, 0.381054960000000, 0.837024420000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.923542500000000, 0.542487530000000, 0.837024420000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.076457500000000, 0.618945040000000, 0.337024420000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.764652230000000, 0.809909700000000, 0.840168540000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.854820650000000, 0.278424810000000, 0.000514390000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.576395840000000, 0.854820650000000, 0.999485610000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.278424810000000, 0.854820650000000, 0.500514390000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.764652230000000, 0.954742530000000, 0.659831460000000 ] mass: 35.453000 - symbol: Cl # 29 coordinates: [ 0.618945040000000, 0.076457500000000, 0.837024420000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.954742530000000, 0.764652230000000, 0.159831460000000 ] mass: 35.453000 - symbol: Cl # 31 coordinates: [ 0.145179350000000, 0.721575190000000, 0.999485610000000 ] mass: 35.453000 - symbol: Cl # 32 coordinates: [ 0.190090300000000, 0.235347770000000, 0.659831460000000 ] mass: 35.453000 - symbol: Cl # 33 coordinates: [ 0.457512470000000, 0.076457500000000, 0.662975580000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.045257470000000, 0.235347770000000, 0.840168540000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.278424810000000, 0.423604160000000, 0.999485610000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.235347770000000, 0.190090300000000, 0.159831460000000 ] mass: 35.453000 - symbol: Cl # 37 coordinates: [ 0.190090300000000, 0.954742530000000, 0.840168540000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.381054960000000, 0.457512470000000, 0.337024420000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.145179350000000, 0.423604160000000, 0.500514390000000 ] mass: 35.453000 - symbol: Cl # 40 coordinates: [ 0.235347770000000, 0.045257470000000, 0.340168540000000 ] mass: 35.453000 - symbol: Cl # 41 coordinates: [ 0.854820650000000, 0.576395840000000, 0.499485610000000 ] mass: 35.453000 - symbol: Cl # 42 coordinates: [ 0.618945040000000, 0.542487530000000, 0.662975580000000 ] mass: 35.453000 - symbol: Cl # 43 coordinates: [ 0.423604160000000, 0.145179350000000, 0.000514390000000 ] mass: 35.453000 - symbol: Cl # 44 coordinates: [ 0.954742530000000, 0.190090300000000, 0.340168540000000 ] mass: 35.453000 - symbol: Cl # 45 coordinates: [ 0.721575190000000, 0.145179350000000, 0.499485610000000 ] mass: 35.453000 - symbol: Cl # 46 coordinates: [ 0.542487530000000, 0.923542500000000, 0.337024420000000 ] mass: 35.453000 - symbol: Cl # 47 coordinates: [ 0.045257470000000, 0.809909700000000, 0.659831460000000 ] mass: 35.453000 - symbol: Cl # 48 coordinates: [ 0.423604160000000, 0.278424810000000, 0.499485610000000 ] mass: 35.453000 - symbol: Cl # 49 coordinates: [ 0.809909700000000, 0.764652230000000, 0.340168540000000 ] mass: 35.453000 - symbol: Cl # 50 coordinates: [ 0.381054960000000, 0.923542500000000, 0.162975580000000 ] mass: 35.453000 - symbol: Cl # 51 coordinates: [ 0.542487530000000, 0.618945040000000, 0.162975580000000 ] mass: 35.453000 - symbol: Cl # 52 coordinates: [ 0.076457500000000, 0.457512470000000, 0.162975580000000 ] mass: 35.453000 - symbol: Cl # 53 coordinates: [ 0.923542500000000, 0.381054960000000, 0.662975580000000 ] mass: 35.453000 - symbol: Cl # 54 coordinates: [ 0.721575190000000, 0.576395840000000, 0.000514390000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.103964139649311, 0.060023724103197, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.120047448081589, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.054541789882592 ] # c*unit_cell: lattice: - [ 9.618701250000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.809350630000000, 8.330039630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.334565150000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: Zr # 5 coordinates: [ 0.222391640000000, 0.179164980000000, 0.924606750000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 6 coordinates: [ 0.043226650000000, 0.222391640000000, 0.075393250000000 ] mass: 91.224000 reduced_to: 6 - symbol: Zr # 7 coordinates: [ 0.777608360000000, 0.820835020000000, 0.075393250000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 8 coordinates: [ 0.222391640000000, 0.043226650000000, 0.575393250000000 ] mass: 91.224000 reduced_to: 8 - symbol: Zr # 9 coordinates: [ 0.179164980000000, 0.956773350000000, 0.075393250000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 10 coordinates: [ 0.820835020000000, 0.043226650000000, 0.924606750000000 ] mass: 91.224000 reduced_to: 10 - symbol: Zr # 11 coordinates: [ 0.956773350000000, 0.777608360000000, 0.924606750000000 ] mass: 91.224000 reduced_to: 11 - symbol: Zr # 12 coordinates: [ 0.820835020000000, 0.777608360000000, 0.575393250000000 ] mass: 91.224000 reduced_to: 12 - symbol: Zr # 13 coordinates: [ 0.043226650000000, 0.820835020000000, 0.424606750000000 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 14 coordinates: [ 0.179164980000000, 0.222391640000000, 0.424606750000000 ] mass: 91.224000 reduced_to: 14 - symbol: Zr # 15 coordinates: [ 0.956773350000000, 0.179164980000000, 0.575393250000000 ] mass: 91.224000 reduced_to: 15 - symbol: Zr # 16 coordinates: [ 0.777608360000000, 0.956773350000000, 0.424606750000000 ] mass: 91.224000 reduced_to: 16 - symbol: Fe # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 17 - symbol: Fe # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.809909700000000, 0.045257470000000, 0.159831460000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.576395840000000, 0.721575190000000, 0.500514390000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.457512470000000, 0.381054960000000, 0.837024420000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.923542500000000, 0.542487530000000, 0.837024420000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.076457500000000, 0.618945040000000, 0.337024420000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.764652230000000, 0.809909700000000, 0.840168540000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.854820650000000, 0.278424810000000, 0.000514390000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.576395840000000, 0.854820650000000, 0.999485610000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.278424810000000, 0.854820650000000, 0.500514390000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.764652230000000, 0.954742530000000, 0.659831460000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.618945040000000, 0.076457500000000, 0.837024420000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.954742530000000, 0.764652230000000, 0.159831460000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.145179350000000, 0.721575190000000, 0.999485610000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.190090300000000, 0.235347770000000, 0.659831460000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.457512470000000, 0.076457500000000, 0.662975580000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.045257470000000, 0.235347770000000, 0.840168540000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.278424810000000, 0.423604160000000, 0.999485610000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.235347770000000, 0.190090300000000, 0.159831460000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.190090300000000, 0.954742530000000, 0.840168540000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.381054960000000, 0.457512470000000, 0.337024420000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.145179350000000, 0.423604160000000, 0.500514390000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.235347770000000, 0.045257470000000, 0.340168540000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.854820650000000, 0.576395840000000, 0.499485610000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.618945040000000, 0.542487530000000, 0.662975580000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.423604160000000, 0.145179350000000, 0.000514390000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.954742530000000, 0.190090300000000, 0.340168540000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.721575190000000, 0.145179350000000, 0.499485610000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.542487530000000, 0.923542500000000, 0.337024420000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 47 coordinates: [ 0.045257470000000, 0.809909700000000, 0.659831460000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.423604160000000, 0.278424810000000, 0.499485610000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 49 coordinates: [ 0.809909700000000, 0.764652230000000, 0.340168540000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.381054960000000, 0.923542500000000, 0.162975580000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 51 coordinates: [ 0.542487530000000, 0.618945040000000, 0.162975580000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.076457500000000, 0.457512470000000, 0.162975580000000 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 53 coordinates: [ 0.923542500000000, 0.381054960000000, 0.662975580000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.721575190000000, 0.576395840000000, 0.000514390000000 ] mass: 35.453000 reduced_to: 54supercell: lattice: - [ 9.618701250000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.809350630000000, 8.330039630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.334565150000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: Zr # 5 coordinates: [ 0.222391640000000, 0.179164980000000, 0.924606750000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 6 coordinates: [ 0.043226650000000, 0.222391640000000, 0.075393250000000 ] mass: 91.224000 reduced_to: 6 - symbol: Zr # 7 coordinates: [ 0.777608360000000, 0.820835020000000, 0.075393250000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 8 coordinates: [ 0.222391640000000, 0.043226650000000, 0.575393250000000 ] mass: 91.224000 reduced_to: 8 - symbol: Zr # 9 coordinates: [ 0.179164980000000, 0.956773350000000, 0.075393250000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 10 coordinates: [ 0.820835020000000, 0.043226650000000, 0.924606750000000 ] mass: 91.224000 reduced_to: 10 - symbol: Zr # 11 coordinates: [ 0.956773350000000, 0.777608360000000, 0.924606750000000 ] mass: 91.224000 reduced_to: 11 - symbol: Zr # 12 coordinates: [ 0.820835020000000, 0.777608360000000, 0.575393250000000 ] mass: 91.224000 reduced_to: 12 - symbol: Zr # 13 coordinates: [ 0.043226650000000, 0.820835020000000, 0.424606750000000 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 14 coordinates: [ 0.179164980000000, 0.222391640000000, 0.424606750000000 ] mass: 91.224000 reduced_to: 14 - symbol: Zr # 15 coordinates: [ 0.956773350000000, 0.179164980000000, 0.575393250000000 ] mass: 91.224000 reduced_to: 15 - symbol: Zr # 16 coordinates: [ 0.777608360000000, 0.956773350000000, 0.424606750000000 ] mass: 91.224000 reduced_to: 16 - symbol: Fe # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 17 - symbol: Fe # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.809909700000000, 0.045257470000000, 0.159831460000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.576395840000000, 0.721575190000000, 0.500514390000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.457512470000000, 0.381054960000000, 0.837024420000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.923542500000000, 0.542487530000000, 0.837024420000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.076457500000000, 0.618945040000000, 0.337024420000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.764652230000000, 0.809909700000000, 0.840168540000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.854820650000000, 0.278424810000000, 0.000514390000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.576395840000000, 0.854820650000000, 0.999485610000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.278424810000000, 0.854820650000000, 0.500514390000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.764652230000000, 0.954742530000000, 0.659831460000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.618945040000000, 0.076457500000000, 0.837024420000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.954742530000000, 0.764652230000000, 0.159831460000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.145179350000000, 0.721575190000000, 0.999485610000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.190090300000000, 0.235347770000000, 0.659831460000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.457512470000000, 0.076457500000000, 0.662975580000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.045257470000000, 0.235347770000000, 0.840168540000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.278424810000000, 0.423604160000000, 0.999485610000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.235347770000000, 0.190090300000000, 0.159831460000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.190090300000000, 0.954742530000000, 0.840168540000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.381054960000000, 0.457512470000000, 0.337024420000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.145179350000000, 0.423604160000000, 0.500514390000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.235347770000000, 0.045257470000000, 0.340168540000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.854820650000000, 0.576395840000000, 0.499485610000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.618945040000000, 0.542487530000000, 0.662975580000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.423604160000000, 0.145179350000000, 0.000514390000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.954742530000000, 0.190090300000000, 0.340168540000000 ] mass: 35.453000 reduced_to: 44 - 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