# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/72d3262e-b46f-4afe-8b86-2971cb01e44e/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 AgCl / P2_1/m (11) / materials id 570687](https://mdr.nims.go.jp/datasets/440990b2-bf69-4f5d-bf72-4bf51f0d5e74) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.832568850000000, 0.000000000000000, -0.135736040000000 ] # a - [ 0.000000000000000, 3.812125280000000, 0.000000000000000 ] # b - [ -0.727611600000000, 0.000000000000000, 5.328237469999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.334826780000000, 0.750000000000000, 0.796948470000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.665173220000000, 0.250000000000000, 0.203051530000000 ] mass: 107.868200 - symbol: Cl # 3 coordinates: [ 0.808380110000000, 0.250000000000000, 0.728019250000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.191619890000000, 0.750000000000000, 0.271980750000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.262189652152742, 0.000000000000000, 0.035804003365169 ] # a* - [ 0.000000000000000, 0.262320864753952, 0.000000000000000 ] # b* - [ 0.006679241552684, 0.000000000000000, 0.188591424329467 ] # c*unit_cell: lattice: - [ 3.832568850000000, 0.000000000000000, -0.135736040000000 ] # a - [ 0.000000000000000, 3.812125280000000, 0.000000000000000 ] # b - [ -0.727611600000000, 0.000000000000000, 5.328237470000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.334826780000000, 0.750000000000000, 0.796948470000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.665173220000000, 0.250000000000000, 0.203051530000000 ] mass: 107.868200 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.808380110000000, 0.250000000000000, 0.728019250000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.191619890000000, 0.750000000000000, 0.271980750000000 ] mass: 35.453000 reduced_to: 4supercell: lattice: - [ 15.330275400000000, 0.000000000000000, -0.542944160000000 ] # a - [ 0.000000000000000, 11.436375840000000, 0.000000000000000 ] # b - [ -2.182834800000000, 0.000000000000000, 15.984712410000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.083706695000000, 0.250000000000000, 0.265649490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.333706695000000, 0.250000000000000, 0.265649490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.583706695000000, 0.250000000000000, 0.265649490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.833706695000000, 0.250000000000000, 0.265649490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.083706695000000, 0.583333333333333, 0.265649490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.333706695000000, 0.583333333333333, 0.265649490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.583706695000000, 0.583333333333333, 0.265649490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.833706695000000, 0.583333333333333, 0.265649490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 9 coordinates: [ 0.083706695000000, 0.916666666666667, 0.265649490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.333706695000000, 0.916666666666667, 0.265649490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 11 coordinates: [ 0.583706695000000, 0.916666666666667, 0.265649490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 12 coordinates: [ 0.833706695000000, 0.916666666666667, 0.265649490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 13 coordinates: [ 0.083706695000000, 0.250000000000000, 0.598982823333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 14 coordinates: [ 0.333706695000000, 0.250000000000000, 0.598982823333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 15 coordinates: [ 0.583706695000000, 0.250000000000000, 0.598982823333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 16 coordinates: [ 0.833706695000000, 0.250000000000000, 0.598982823333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 17 coordinates: [ 0.083706695000000, 0.583333333333333, 0.598982823333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 18 coordinates: [ 0.333706695000000, 0.583333333333333, 0.598982823333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 19 coordinates: [ 0.583706695000000, 0.583333333333333, 0.598982823333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 20 coordinates: [ 0.833706695000000, 0.583333333333333, 0.598982823333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 21 coordinates: [ 0.083706695000000, 0.916666666666667, 0.598982823333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 22 coordinates: [ 0.333706695000000, 0.916666666666667, 0.598982823333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 23 coordinates: [ 0.583706695000000, 0.916666666666667, 0.598982823333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 24 coordinates: [ 0.833706695000000, 0.916666666666667, 0.598982823333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 25 coordinates: [ 0.083706695000000, 0.250000000000000, 0.932316156666667 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 26 coordinates: [ 0.333706695000000, 0.250000000000000, 0.932316156666667 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 27 coordinates: [ 0.583706695000000, 0.250000000000000, 0.932316156666667 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 28 coordinates: [ 0.833706695000000, 0.250000000000000, 0.932316156666667 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 29 coordinates: [ 0.083706695000000, 0.583333333333333, 0.932316156666667 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 30 coordinates: [ 0.333706695000000, 0.583333333333333, 0.932316156666667 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 31 coordinates: [ 0.583706695000000, 0.583333333333333, 0.932316156666667 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 32 coordinates: [ 0.833706695000000, 0.583333333333333, 0.932316156666667 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 33 coordinates: [ 0.083706695000000, 0.916666666666667, 0.932316156666667 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 34 coordinates: [ 0.333706695000000, 0.916666666666667, 0.932316156666667 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 35 coordinates: [ 0.583706695000000, 0.916666666666667, 0.932316156666667 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 36 coordinates: [ 0.833706695000000, 0.916666666666667, 0.932316156666667 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 37 coordinates: [ 0.166293305000000, 0.083333333333333, 0.067683843333333 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 38 coordinates: [ 0.416293305000000, 0.083333333333333, 0.067683843333333 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 39 coordinates: [ 0.666293305000000, 0.083333333333333, 0.067683843333333 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 40 coordinates: [ 0.916293305000000, 0.083333333333333, 0.067683843333333 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 41 coordinates: [ 0.166293305000000, 0.416666666666667, 0.067683843333333 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 42 coordinates: [ 0.416293305000000, 0.416666666666667, 0.067683843333333 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 43 coordinates: [ 0.666293305000000, 0.416666666666667, 0.067683843333333 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 44 coordinates: [ 0.916293305000000, 0.416666666666667, 0.067683843333333 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 45 coordinates: [ 0.166293305000000, 0.750000000000000, 0.067683843333333 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 46 coordinates: [ 0.416293305000000, 0.750000000000000, 0.067683843333333 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 47 coordinates: [ 0.666293305000000, 0.750000000000000, 0.067683843333333 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 48 coordinates: [ 0.916293305000000, 0.750000000000000, 0.067683843333333 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 49 coordinates: [ 0.166293305000000, 0.083333333333333, 0.401017176666667 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 50 coordinates: [ 0.416293305000000, 0.083333333333333, 0.401017176666667 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 51 coordinates: [ 0.666293305000000, 0.083333333333333, 0.401017176666667 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 52 coordinates: [ 0.916293305000000, 0.083333333333333, 0.401017176666667 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 53 coordinates: [ 0.166293305000000, 0.416666666666667, 0.401017176666667 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 54 coordinates: [ 0.416293305000000, 0.416666666666667, 0.401017176666667 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 55 coordinates: [ 0.666293305000000, 0.416666666666667, 0.401017176666667 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 56 coordinates: [ 0.916293305000000, 0.416666666666667, 0.401017176666667 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 57 coordinates: [ 0.166293305000000, 0.750000000000000, 0.401017176666667 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 58 coordinates: [ 0.416293305000000, 0.750000000000000, 0.401017176666667 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 59 coordinates: [ 0.666293305000000, 0.750000000000000, 0.401017176666667 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 60 coordinates: [ 0.916293305000000, 0.750000000000000, 0.401017176666667 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 61 coordinates: [ 0.166293305000000, 0.083333333333333, 0.734350510000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 62 coordinates: [ 0.416293305000000, 0.083333333333333, 0.734350510000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 63 coordinates: [ 0.666293305000000, 0.083333333333333, 0.734350510000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 64 coordinates: [ 0.916293305000000, 0.083333333333333, 0.734350510000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 65 coordinates: [ 0.166293305000000, 0.416666666666667, 0.734350510000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 66 coordinates: [ 0.416293305000000, 0.416666666666667, 0.734350510000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 67 coordinates: [ 0.666293305000000, 0.416666666666667, 0.734350510000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 68 coordinates: [ 0.916293305000000, 0.416666666666667, 0.734350510000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 69 coordinates: [ 0.166293305000000, 0.750000000000000, 0.734350510000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 70 coordinates: [ 0.416293305000000, 0.750000000000000, 0.734350510000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 71 coordinates: [ 0.666293305000000, 0.750000000000000, 0.734350510000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 72 coordinates: [ 0.916293305000000, 0.750000000000000, 0.734350510000000 ] mass: 107.868200 reduced_to: 37 - symbol: Cl # 73 coordinates: [ 0.202095027500000, 0.083333333333333, 0.242673083333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.452095027500000, 0.083333333333333, 0.242673083333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.702095027500000, 0.083333333333333, 0.242673083333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.952095027500000, 0.083333333333333, 0.242673083333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.202095027500000, 0.416666666666667, 0.242673083333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.452095027500000, 0.416666666666667, 0.242673083333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.702095027500000, 0.416666666666667, 0.242673083333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 80 coordinates: [ 0.952095027500000, 0.416666666666667, 0.242673083333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 81 coordinates: [ 0.202095027500000, 0.750000000000000, 0.242673083333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 82 coordinates: [ 0.452095027500000, 0.750000000000000, 0.242673083333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 83 coordinates: [ 0.702095027500000, 0.750000000000000, 0.242673083333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 84 coordinates: [ 0.952095027500000, 0.750000000000000, 0.242673083333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 85 coordinates: [ 0.202095027500000, 0.083333333333333, 0.576006416666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 86 coordinates: [ 0.452095027500000, 0.083333333333333, 0.576006416666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 87 coordinates: [ 0.702095027500000, 0.083333333333333, 0.576006416666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 88 coordinates: [ 0.952095027500000, 0.083333333333333, 0.576006416666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 89 coordinates: [ 0.202095027500000, 0.416666666666667, 0.576006416666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 90 coordinates: [ 0.452095027500000, 0.416666666666667, 0.576006416666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 91 coordinates: [ 0.702095027500000, 0.416666666666667, 0.576006416666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 92 coordinates: [ 0.952095027500000, 0.416666666666667, 0.576006416666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 93 coordinates: [ 0.202095027500000, 0.750000000000000, 0.576006416666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 94 coordinates: [ 0.452095027500000, 0.750000000000000, 0.576006416666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 95 coordinates: [ 0.702095027500000, 0.750000000000000, 0.576006416666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 96 coordinates: [ 0.952095027500000, 0.750000000000000, 0.576006416666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 97 coordinates: [ 0.202095027500000, 0.083333333333333, 0.909339750000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 98 coordinates: [ 0.452095027500000, 0.083333333333333, 0.909339750000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 99 coordinates: [ 0.702095027500000, 0.083333333333333, 0.909339750000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 100 coordinates: [ 0.952095027500000, 0.083333333333333, 0.909339750000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 101 coordinates: [ 0.202095027500000, 0.416666666666667, 0.909339750000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 102 coordinates: [ 0.452095027500000, 0.416666666666667, 0.909339750000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 103 coordinates: [ 0.702095027500000, 0.416666666666667, 0.909339750000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 104 coordinates: [ 0.952095027500000, 0.416666666666667, 0.909339750000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 105 coordinates: [ 0.202095027500000, 0.750000000000000, 0.909339750000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 106 coordinates: [ 0.452095027500000, 0.750000000000000, 0.909339750000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 107 coordinates: [ 0.702095027500000, 0.750000000000000, 0.909339750000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 108 coordinates: [ 0.952095027500000, 0.750000000000000, 0.909339750000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 109 coordinates: [ 0.047904972500000, 0.250000000000000, 0.090660250000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.297904972500000, 0.250000000000000, 0.090660250000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.547904972500000, 0.250000000000000, 0.090660250000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.797904972500000, 0.250000000000000, 0.090660250000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 113 coordinates: [ 0.047904972500000, 0.583333333333333, 0.090660250000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 114 coordinates: [ 0.297904972500000, 0.583333333333333, 0.090660250000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 115 coordinates: [ 0.547904972500000, 0.583333333333333, 0.090660250000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 116 coordinates: [ 0.797904972500000, 0.583333333333333, 0.090660250000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 117 coordinates: [ 0.047904972500000, 0.916666666666667, 0.090660250000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 118 coordinates: [ 0.297904972500000, 0.916666666666667, 0.090660250000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 119 coordinates: [ 0.547904972500000, 0.916666666666667, 0.090660250000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 120 coordinates: [ 0.797904972500000, 0.916666666666667, 0.090660250000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 121 coordinates: [ 0.047904972500000, 0.250000000000000, 0.423993583333333 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 122 coordinates: [ 0.297904972500000, 0.250000000000000, 0.423993583333333 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 123 coordinates: [ 0.547904972500000, 0.250000000000000, 0.423993583333333 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 124 coordinates: [ 0.797904972500000, 0.250000000000000, 0.423993583333333 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 125 coordinates: [ 0.047904972500000, 0.583333333333333, 0.423993583333333 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 126 coordinates: [ 0.297904972500000, 0.583333333333333, 0.423993583333333 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 127 coordinates: [ 0.547904972500000, 0.583333333333333, 0.423993583333333 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 128 coordinates: [ 0.797904972500000, 0.583333333333333, 0.423993583333333 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 129 coordinates: [ 0.047904972500000, 0.916666666666667, 0.423993583333333 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 130 coordinates: [ 0.297904972500000, 0.916666666666667, 0.423993583333333 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 131 coordinates: [ 0.547904972500000, 0.916666666666667, 0.423993583333333 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 132 coordinates: [ 0.797904972500000, 0.916666666666667, 0.423993583333333 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 133 coordinates: [ 0.047904972500000, 0.250000000000000, 0.757326916666667 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 134 coordinates: [ 0.297904972500000, 0.250000000000000, 0.757326916666667 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 135 coordinates: [ 0.547904972500000, 0.250000000000000, 0.757326916666667 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 136 coordinates: [ 0.797904972500000, 0.250000000000000, 0.757326916666667 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 137 coordinates: [ 0.047904972500000, 0.583333333333333, 0.757326916666667 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 138 coordinates: [ 0.297904972500000, 0.583333333333333, 0.757326916666667 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 139 coordinates: [ 0.547904972500000, 0.583333333333333, 0.757326916666667 ] mass: 35.453000 reduced_to: 109 - 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