# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b9403b78-afc8-4ff7-a0a8-c2719388d423/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 CsHg5Cl11 / C2/m (12) / materials id 568628](https://mdr.nims.go.jp/datasets/f594dc47-66ba-4d04-ac6e-aff93798d39a) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.737352660000000, -7.119244845000000, 0.015991390000000 ] # a - [ 5.737352660000000, 7.119244845000000, 0.015991390000000 ] # b - [ -3.196044630000000, 0.000000000000000, 5.905216150000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Hg # 2 coordinates: [ 0.648728810000000, 0.978097690000000, 0.321752780000000 ] mass: 200.590000 - symbol: Hg # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.351271190000000, 0.021902310000000, 0.678247220000000 ] mass: 200.590000 - symbol: Hg # 5 coordinates: [ 0.021902310000000, 0.351271190000000, 0.678247220000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.978097690000000, 0.648728810000000, 0.321752780000000 ] mass: 200.590000 - symbol: Cl # 7 coordinates: [ 0.422662180000000, 0.172378220000000, 0.059652470000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.297460040000000, 0.859323320000000, 0.305449880000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.859323320000000, 0.297460040000000, 0.305449880000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.702539960000000, 0.140676680000000, 0.694550120000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.172378220000000, 0.422662180000000, 0.059652470000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.351150930000000, 0.351150930000000, 0.614403850000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.648849070000000, 0.648849070000000, 0.385596150000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.827621780000000, 0.577337820000000, 0.940347530000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.140676680000000, 0.702539960000000, 0.694550120000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.577337820000000, 0.827621780000000, 0.940347530000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.087016940493559, -0.070232168001802, 0.047095655488152 ] # a* - [ 0.087016940493559, 0.070232168001802, 0.047095655488152 ] # b* - [ -0.000471285655493, 0.000000000000000, 0.169086740374705 ] # c*unit_cell: lattice: - [ 11.474705320000000, 0.000000000000000, 0.031982780000000 ] # a - [ 0.000000000000000, 14.238489690000000, 0.000000000000000 ] # b - [ -3.196044630000000, 0.000000000000000, 5.905216150000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Hg # 3 coordinates: [ 0.813413250000000, 0.164684440000000, 0.321752780000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.186586750000000, 0.835315560000000, 0.678247220000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.186586750000000, 0.164684440000000, 0.678247220000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.813413250000000, 0.835315560000000, 0.321752780000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.313413250000000, 0.664684440000000, 0.321752780000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 10 coordinates: [ 0.686586750000000, 0.335315560000000, 0.678247220000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 11 coordinates: [ 0.686586750000000, 0.664684440000000, 0.678247220000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 12 coordinates: [ 0.313413250000000, 0.335315560000000, 0.321752780000000 ] mass: 200.590000 reduced_to: 7 - symbol: Cl # 13 coordinates: [ 0.297520200000000, 0.874858020000000, 0.059652470000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.578391680000000, 0.280931640000000, 0.305449880000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.578391680000000, 0.719068360000000, 0.305449880000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.421608320000000, 0.719068360000000, 0.694550120000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.297520200000000, 0.125141980000000, 0.059652470000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.351150930000000, 0.000000000000000, 0.614403850000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.648849070000000, 0.000000000000000, 0.385596150000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.702479800000000, 0.874858020000000, 0.940347530000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.421608320000000, 0.280931640000000, 0.694550120000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.702479800000000, 0.125141980000000, 0.940347530000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.797520200000000, 0.374858020000000, 0.059652470000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 25 coordinates: [ 0.078391680000000, 0.780931640000000, 0.305449880000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 26 coordinates: [ 0.078391680000000, 0.219068360000000, 0.305449880000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 28 coordinates: [ 0.921608320000000, 0.219068360000000, 0.694550120000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 29 coordinates: [ 0.797520200000000, 0.625141980000000, 0.059652470000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 30 coordinates: [ 0.851150930000000, 0.500000000000000, 0.614403850000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 31 coordinates: [ 0.148849070000000, 0.500000000000000, 0.385596150000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 32 coordinates: [ 0.202479800000000, 0.374858020000000, 0.940347530000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 33 coordinates: [ 0.921608320000000, 0.780931640000000, 0.694550120000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 34 coordinates: [ 0.202479800000000, 0.625141980000000, 0.940347530000000 ] mass: 35.453000 reduced_to: 23supercell: lattice: - [ 22.949410640000000, 0.000000000000000, 0.063965560000000 ] # a - [ 0.000000000000000, 14.238489690000000, 0.000000000000000 ] # b - [ -6.392089260000000, 0.000000000000000, 11.810432300000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Hg # 9 coordinates: [ 0.406706625000000, 0.164684440000000, 0.160876390000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.906706625000000, 0.164684440000000, 0.160876390000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 11 coordinates: [ 0.406706625000000, 0.164684440000000, 0.660876390000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 12 coordinates: [ 0.906706625000000, 0.164684440000000, 0.660876390000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 17 coordinates: [ 0.093293375000000, 0.835315560000000, 0.339123610000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.593293375000000, 0.835315560000000, 0.339123610000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 19 coordinates: [ 0.093293375000000, 0.835315560000000, 0.839123610000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 20 coordinates: [ 0.593293375000000, 0.835315560000000, 0.839123610000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 21 coordinates: [ 0.093293375000000, 0.164684440000000, 0.339123610000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.593293375000000, 0.164684440000000, 0.339123610000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 23 coordinates: [ 0.093293375000000, 0.164684440000000, 0.839123610000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 24 coordinates: [ 0.593293375000000, 0.164684440000000, 0.839123610000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 25 coordinates: [ 0.406706625000000, 0.835315560000000, 0.160876390000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.906706625000000, 0.835315560000000, 0.160876390000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 27 coordinates: [ 0.406706625000000, 0.835315560000000, 0.660876390000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 28 coordinates: [ 0.906706625000000, 0.835315560000000, 0.660876390000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 29 coordinates: [ 0.156706625000000, 0.664684440000000, 0.160876390000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 30 coordinates: [ 0.656706625000000, 0.664684440000000, 0.160876390000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 31 coordinates: [ 0.156706625000000, 0.664684440000000, 0.660876390000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 32 coordinates: [ 0.656706625000000, 0.664684440000000, 0.660876390000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 37 coordinates: [ 0.343293375000000, 0.335315560000000, 0.339123610000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 38 coordinates: [ 0.843293375000000, 0.335315560000000, 0.339123610000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 39 coordinates: [ 0.343293375000000, 0.335315560000000, 0.839123610000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 40 coordinates: [ 0.843293375000000, 0.335315560000000, 0.839123610000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 41 coordinates: [ 0.343293375000000, 0.664684440000000, 0.339123610000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 42 coordinates: [ 0.843293375000000, 0.664684440000000, 0.339123610000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 43 coordinates: [ 0.343293375000000, 0.664684440000000, 0.839123610000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 44 coordinates: [ 0.843293375000000, 0.664684440000000, 0.839123610000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 45 coordinates: [ 0.156706625000000, 0.335315560000000, 0.160876390000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 46 coordinates: [ 0.656706625000000, 0.335315560000000, 0.160876390000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 47 coordinates: [ 0.156706625000000, 0.335315560000000, 0.660876390000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 48 coordinates: [ 0.656706625000000, 0.335315560000000, 0.660876390000000 ] mass: 200.590000 reduced_to: 25 - symbol: Cl # 49 coordinates: [ 0.148760100000000, 0.874858020000000, 0.029826235000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.648760100000000, 0.874858020000000, 0.029826235000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.148760100000000, 0.874858020000000, 0.529826235000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.648760100000000, 0.874858020000000, 0.529826235000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.289195840000000, 0.280931640000000, 0.152724940000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.789195840000000, 0.280931640000000, 0.152724940000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.289195840000000, 0.280931640000000, 0.652724940000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.789195840000000, 0.280931640000000, 0.652724940000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.289195840000000, 0.719068360000000, 0.152724940000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.789195840000000, 0.719068360000000, 0.152724940000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.289195840000000, 0.719068360000000, 0.652724940000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.789195840000000, 0.719068360000000, 0.652724940000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.210804160000000, 0.719068360000000, 0.347275060000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.710804160000000, 0.719068360000000, 0.347275060000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.210804160000000, 0.719068360000000, 0.847275060000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.710804160000000, 0.719068360000000, 0.847275060000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.148760100000000, 0.125141980000000, 0.029826235000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.648760100000000, 0.125141980000000, 0.029826235000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.148760100000000, 0.125141980000000, 0.529826235000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.648760100000000, 0.125141980000000, 0.529826235000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.175575465000000, 0.000000000000000, 0.307201925000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.675575465000000, 0.000000000000000, 0.307201925000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.175575465000000, 0.000000000000000, 0.807201925000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.675575465000000, 0.000000000000000, 0.807201925000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.324424535000000, 0.000000000000000, 0.192798075000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.824424535000000, 0.000000000000000, 0.192798075000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.324424535000000, 0.000000000000000, 0.692798075000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.824424535000000, 0.000000000000000, 0.692798075000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.351239900000000, 0.874858020000000, 0.470173765000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.851239900000000, 0.874858020000000, 0.470173765000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.351239900000000, 0.874858020000000, 0.970173765000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.851239900000000, 0.874858020000000, 0.970173765000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.210804160000000, 0.280931640000000, 0.347275060000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.710804160000000, 0.280931640000000, 0.347275060000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.210804160000000, 0.280931640000000, 0.847275060000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.710804160000000, 0.280931640000000, 0.847275060000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.351239900000000, 0.125141980000000, 0.470173765000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.851239900000000, 0.125141980000000, 0.470173765000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.351239900000000, 0.125141980000000, 0.970173765000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.851239900000000, 0.125141980000000, 0.970173765000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.398760100000000, 0.374858020000000, 0.029826235000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 94 coordinates: [ 0.898760100000000, 0.374858020000000, 0.029826235000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 95 coordinates: [ 0.398760100000000, 0.374858020000000, 0.529826235000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 96 coordinates: [ 0.898760100000000, 0.374858020000000, 0.529826235000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 97 coordinates: [ 0.039195840000000, 0.780931640000000, 0.152724940000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 98 coordinates: [ 0.539195840000000, 0.780931640000000, 0.152724940000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 99 coordinates: [ 0.039195840000000, 0.780931640000000, 0.652724940000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 100 coordinates: [ 0.539195840000000, 0.780931640000000, 0.652724940000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 101 coordinates: [ 0.039195840000000, 0.219068360000000, 0.152724940000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 102 coordinates: [ 0.539195840000000, 0.219068360000000, 0.152724940000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 103 coordinates: [ 0.039195840000000, 0.219068360000000, 0.652724940000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 104 coordinates: [ 0.539195840000000, 0.219068360000000, 0.652724940000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 105 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 61 - 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