# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c468a478-819c-4b58-ad2f-3baec5836da8/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 CsReBrCl3 / Ama2 (40) / materials id 568854](https://mdr.nims.go.jp/datasets/d1caa9a5-d629-4147-9dbb-15a90a65ab67) ## 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: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.786807140000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.078110225000000, 7.055050560000000 ] # b - [ 0.000000000000000, -7.078110225000000, 7.055050560000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.797752340000000, 0.433120700000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.003871770000000, 0.003871770000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.750000000000000, 0.294559750000000, 0.490579230000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.433120700000000, 0.797752340000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.003871770000000, 0.003871770000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.250000000000000, 0.490579230000000, 0.294559750000000 ] mass: 132.905452 - symbol: Re # 7 coordinates: [ 0.750000000000000, 0.637056230000000, 0.915334970000000 ] mass: 186.207000 - symbol: Re # 8 coordinates: [ 0.635855650000000, 0.448189120000000, 0.012377940000000 ] mass: 186.207000 - symbol: Re # 9 coordinates: [ 0.864144350000000, 0.448189120000000, 0.012377940000000 ] mass: 186.207000 - symbol: Re # 10 coordinates: [ 0.135855650000000, 0.012377940000000, 0.448189120000000 ] mass: 186.207000 - symbol: Re # 11 coordinates: [ 0.250000000000000, 0.915334970000000, 0.637056230000000 ] mass: 186.207000 - symbol: Re # 12 coordinates: [ 0.364144350000000, 0.012377940000000, 0.448189120000000 ] mass: 186.207000 - symbol: Br # 13 coordinates: [ 0.250000000000000, 0.116293280000000, 0.251048680000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.486061740000000, 0.913614880000000, 0.642416840000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.986061740000000, 0.642416840000000, 0.913614880000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.013938260000000, 0.913614880000000, 0.642416840000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.513938260000000, 0.642416840000000, 0.913614880000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.750000000000000, 0.251048680000000, 0.116293280000000 ] mass: 79.904000 - symbol: Cl # 19 coordinates: [ 0.101450670000000, 0.225970520000000, 0.531401200000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.897119630000000, 0.325299050000000, 0.819869590000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.397119630000000, 0.819869590000000, 0.325299050000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.072638710000000, 0.336131730000000, 0.065446810000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.572638710000000, 0.065446810000000, 0.336131730000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.601450670000000, 0.531401200000000, 0.225970520000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.750000000000000, 0.867772050000000, 0.802439830000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.898549330000000, 0.531401200000000, 0.225970520000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.427361290000000, 0.336131730000000, 0.065446810000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.102880370000000, 0.819869590000000, 0.325299050000000 ] mass: 35.453000 - symbol: Cl # 29 coordinates: [ 0.250000000000000, 0.802439830000000, 0.867772050000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.750000000000000, 0.778538670000000, 0.099044430000000 ] mass: 35.453000 - symbol: Cl # 31 coordinates: [ 0.398549330000000, 0.225970520000000, 0.531401200000000 ] mass: 35.453000 - symbol: Cl # 32 coordinates: [ 0.750000000000000, 0.570756220000000, 0.693944800000000 ] mass: 35.453000 - symbol: Cl # 33 coordinates: [ 0.250000000000000, 0.099044430000000, 0.778538670000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.927361290000000, 0.065446810000000, 0.336131730000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.250000000000000, 0.693944800000000, 0.570756220000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.602880370000000, 0.325299050000000, 0.819869590000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.092705838439603, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.070640324056270, 0.070871214280851 ] # b* - [ 0.000000000000000, -0.070640324056270, 0.070871214280851 ] # c*unit_cell: lattice: - [ 10.786807140000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.156220449999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.110101119999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.182315820000000, 0.615436520000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.003871770000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.750000000000000, 0.901990260000000, 0.392569490000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.817684180000000, 0.615436520000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.003871770000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.250000000000000, 0.098009740000000, 0.392569490000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.682315820000000, 0.115436520000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.503871770000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.750000000000000, 0.401990260000000, 0.892569490000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.250000000000000, 0.317684180000000, 0.115436520000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.503871770000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.250000000000000, 0.598009740000000, 0.892569490000000 ] mass: 132.905452 reduced_to: 6 - symbol: Re # 13 coordinates: [ 0.750000000000000, 0.860860630000000, 0.776195600000000 ] mass: 186.207000 reduced_to: 13 - symbol: Re # 14 coordinates: [ 0.635855650000000, 0.217905590000000, 0.230283530000000 ] mass: 186.207000 reduced_to: 14 - symbol: Re # 15 coordinates: [ 0.864144350000000, 0.217905590000000, 0.230283530000000 ] mass: 186.207000 reduced_to: 15 - symbol: Re # 16 coordinates: [ 0.135855650000000, 0.782094410000000, 0.230283530000000 ] mass: 186.207000 reduced_to: 16 - symbol: Re # 17 coordinates: [ 0.250000000000000, 0.139139370000000, 0.776195600000000 ] mass: 186.207000 reduced_to: 17 - symbol: Re # 18 coordinates: [ 0.364144350000000, 0.782094410000000, 0.230283530000000 ] mass: 186.207000 reduced_to: 18 - symbol: Re # 19 coordinates: [ 0.750000000000000, 0.360860630000000, 0.276195600000000 ] mass: 186.207000 reduced_to: 13 - symbol: Re # 20 coordinates: [ 0.635855650000000, 0.717905590000000, 0.730283530000000 ] mass: 186.207000 reduced_to: 14 - symbol: Re # 21 coordinates: [ 0.864144350000000, 0.717905590000000, 0.730283530000000 ] mass: 186.207000 reduced_to: 15 - symbol: Re # 22 coordinates: [ 0.135855650000000, 0.282094410000000, 0.730283530000000 ] mass: 186.207000 reduced_to: 16 - symbol: Re # 23 coordinates: [ 0.250000000000000, 0.639139370000000, 0.276195600000000 ] mass: 186.207000 reduced_to: 17 - symbol: Re # 24 coordinates: [ 0.364144350000000, 0.282094410000000, 0.730283530000000 ] mass: 186.207000 reduced_to: 18 - symbol: Br # 25 coordinates: [ 0.250000000000000, 0.932622300000000, 0.183670980000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.486061740000000, 0.135599020000000, 0.778015860000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.986061740000000, 0.864400980000000, 0.778015860000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.013938260000000, 0.135599020000000, 0.778015860000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 29 coordinates: [ 0.513938260000000, 0.864400980000000, 0.778015860000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.750000000000000, 0.067377700000000, 0.183670980000000 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 31 coordinates: [ 0.250000000000000, 0.432622300000000, 0.683670980000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 32 coordinates: [ 0.486061740000000, 0.635599020000000, 0.278015860000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 33 coordinates: [ 0.986061740000000, 0.364400980000000, 0.278015860000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 34 coordinates: [ 0.013938260000000, 0.635599020000000, 0.278015860000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 35 coordinates: [ 0.513938260000000, 0.364400980000000, 0.278015860000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 36 coordinates: [ 0.750000000000000, 0.567377700000000, 0.683670980000000 ] mass: 79.904000 reduced_to: 30 - symbol: Cl # 37 coordinates: [ 0.101450670000000, 0.847284660000000, 0.378685860000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.897119630000000, 0.752714730000000, 0.572584320000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.397119630000000, 0.247285270000000, 0.572584320000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.072638710000000, 0.135342460000000, 0.200789270000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.572638710000000, 0.864657540000000, 0.200789270000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.601450670000000, 0.152715340000000, 0.378685860000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.750000000000000, 0.032666110000000, 0.835105940000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.898549330000000, 0.152715340000000, 0.378685860000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.427361290000000, 0.135342460000000, 0.200789270000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.102880370000000, 0.247285270000000, 0.572584320000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 47 coordinates: [ 0.250000000000000, 0.967333890000000, 0.835105940000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.750000000000000, 0.339747120000000, 0.438791550000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 49 coordinates: [ 0.398549330000000, 0.847284660000000, 0.378685860000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.750000000000000, 0.938405710000000, 0.632350510000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 51 coordinates: [ 0.250000000000000, 0.660252880000000, 0.438791550000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.927361290000000, 0.864657540000000, 0.200789270000000 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 53 coordinates: [ 0.250000000000000, 0.061594290000000, 0.632350510000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.602880370000000, 0.752714730000000, 0.572584320000000 ] mass: 35.453000 reduced_to: 54 - symbol: Cl # 55 coordinates: [ 0.101450670000000, 0.347284660000000, 0.878685860000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 56 coordinates: [ 0.897119630000000, 0.252714730000000, 0.072584320000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 57 coordinates: [ 0.397119630000000, 0.747285270000000, 0.072584320000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 58 coordinates: [ 0.072638710000000, 0.635342460000000, 0.700789270000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 59 coordinates: [ 0.572638710000000, 0.364657540000000, 0.700789270000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 60 coordinates: [ 0.601450670000000, 0.652715340000000, 0.878685860000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 61 coordinates: [ 0.750000000000000, 0.532666110000000, 0.335105940000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 62 coordinates: [ 0.898549330000000, 0.652715340000000, 0.878685860000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 63 coordinates: [ 0.427361290000000, 0.635342460000000, 0.700789270000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 64 coordinates: [ 0.102880370000000, 0.747285270000000, 0.072584320000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 65 coordinates: [ 0.250000000000000, 0.467333890000000, 0.335105940000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 66 coordinates: [ 0.750000000000000, 0.839747120000000, 0.938791550000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 67 coordinates: [ 0.398549330000000, 0.347284660000000, 0.878685860000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 68 coordinates: [ 0.750000000000000, 0.438405710000000, 0.132350510000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 69 coordinates: [ 0.250000000000000, 0.160252880000000, 0.938791550000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 70 coordinates: [ 0.927361290000000, 0.364657540000000, 0.700789270000000 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 71 coordinates: [ 0.250000000000000, 0.561594290000000, 0.132350510000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 72 coordinates: [ 0.602880370000000, 0.252714730000000, 0.072584320000000 ] mass: 35.453000 reduced_to: 54supercell: lattice: - [ 21.573614280000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.156220449999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.110101119999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.375000000000000, 0.182315820000000, 0.615436520000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.875000000000000, 0.182315820000000, 0.615436520000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.003871770000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.003871770000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.375000000000000, 0.901990260000000, 0.392569490000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.875000000000000, 0.901990260000000, 0.392569490000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.125000000000000, 0.817684180000000, 0.615436520000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.625000000000000, 0.817684180000000, 0.615436520000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.003871770000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.003871770000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.125000000000000, 0.098009740000000, 0.392569490000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.625000000000000, 0.098009740000000, 0.392569490000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.375000000000000, 0.682315820000000, 0.115436520000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.875000000000000, 0.682315820000000, 0.115436520000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.503871770000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.503871770000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 17 coordinates: [ 0.375000000000000, 0.401990260000000, 0.892569490000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 18 coordinates: [ 0.875000000000000, 0.401990260000000, 0.892569490000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 19 coordinates: [ 0.125000000000000, 0.317684180000000, 0.115436520000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 20 coordinates: [ 0.625000000000000, 0.317684180000000, 0.115436520000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.503871770000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.503871770000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 23 coordinates: [ 0.125000000000000, 0.598009740000000, 0.892569490000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 24 coordinates: [ 0.625000000000000, 0.598009740000000, 0.892569490000000 ] mass: 132.905452 reduced_to: 11 - symbol: Re # 25 coordinates: [ 0.375000000000000, 0.860860630000000, 0.776195600000000 ] mass: 186.207000 reduced_to: 25 - symbol: Re # 26 coordinates: [ 0.875000000000000, 0.860860630000000, 0.776195600000000 ] mass: 186.207000 reduced_to: 25 - symbol: Re # 27 coordinates: [ 0.317927825000000, 0.217905590000000, 0.230283530000000 ] mass: 186.207000 reduced_to: 27 - symbol: Re # 28 coordinates: [ 0.817927825000000, 0.217905590000000, 0.230283530000000 ] mass: 186.207000 reduced_to: 27 - symbol: Re # 29 coordinates: [ 0.432072175000000, 0.217905590000000, 0.230283530000000 ] mass: 186.207000 reduced_to: 29 - symbol: Re # 30 coordinates: [ 0.932072175000000, 0.217905590000000, 0.230283530000000 ] mass: 186.207000 reduced_to: 29 - symbol: Re # 31 coordinates: [ 0.067927825000000, 0.782094410000000, 0.230283530000000 ] mass: 186.207000 reduced_to: 31 - symbol: Re # 32 coordinates: [ 0.567927825000000, 0.782094410000000, 0.230283530000000 ] mass: 186.207000 reduced_to: 31 - symbol: Re # 33 coordinates: [ 0.125000000000000, 0.139139370000000, 0.776195600000000 ] mass: 186.207000 reduced_to: 33 - symbol: Re # 34 coordinates: [ 0.625000000000000, 0.139139370000000, 0.776195600000000 ] mass: 186.207000 reduced_to: 33 - symbol: Re # 35 coordinates: [ 0.182072175000000, 0.782094410000000, 0.230283530000000 ] mass: 186.207000 reduced_to: 35 - symbol: Re # 36 coordinates: [ 0.682072175000000, 0.782094410000000, 0.230283530000000 ] mass: 186.207000 reduced_to: 35 - symbol: Re # 37 coordinates: [ 0.375000000000000, 0.360860630000000, 0.276195600000000 ] mass: 186.207000 reduced_to: 25 - symbol: Re # 38 coordinates: [ 0.875000000000000, 0.360860630000000, 0.276195600000000 ] mass: 186.207000 reduced_to: 25 - symbol: Re # 39 coordinates: [ 0.317927825000000, 0.717905590000000, 0.730283530000000 ] mass: 186.207000 reduced_to: 27 - symbol: Re # 40 coordinates: [ 0.817927825000000, 0.717905590000000, 0.730283530000000 ] mass: 186.207000 reduced_to: 27 - symbol: Re # 41 coordinates: [ 0.432072175000000, 0.717905590000000, 0.730283530000000 ] mass: 186.207000 reduced_to: 29 - symbol: Re # 42 coordinates: [ 0.932072175000000, 0.717905590000000, 0.730283530000000 ] mass: 186.207000 reduced_to: 29 - symbol: Re # 43 coordinates: [ 0.067927825000000, 0.282094410000000, 0.730283530000000 ] mass: 186.207000 reduced_to: 31 - symbol: Re # 44 coordinates: [ 0.567927825000000, 0.282094410000000, 0.730283530000000 ] mass: 186.207000 reduced_to: 31 - symbol: Re # 45 coordinates: [ 0.125000000000000, 0.639139370000000, 0.276195600000000 ] mass: 186.207000 reduced_to: 33 - symbol: Re # 46 coordinates: [ 0.625000000000000, 0.639139370000000, 0.276195600000000 ] mass: 186.207000 reduced_to: 33 - symbol: Re # 47 coordinates: [ 0.182072175000000, 0.282094410000000, 0.730283530000000 ] mass: 186.207000 reduced_to: 35 - symbol: Re # 48 coordinates: [ 0.682072175000000, 0.282094410000000, 0.730283530000000 ] mass: 186.207000 reduced_to: 35 - symbol: Br # 49 coordinates: [ 0.125000000000000, 0.932622300000000, 0.183670980000000 ] mass: 79.904000 reduced_to: 49 - 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