# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/36ee9b21-168b-4a2e-8da2-83af8ac6524e/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 ZnCl2 / P2_1/c (14) / materials id 571540](https://mdr.nims.go.jp/datasets/4f8c35ba-a42c-4388-91db-c7e0a8b47bd1) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.496655470000000, 0.000000000000000, -0.058098000000000 ] # a - [ 0.000000000000000, 11.362573599999999, 0.000000000000000 ] # b - [ -6.099861650000000, 0.000000000000000, 12.280943819999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.151251460000000, 0.663607100000000, 0.821238650000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.756284600000000, 0.316789520000000, 0.422599320000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.848748540000000, 0.163607100000000, 0.678761350000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.848748540000000, 0.336392900000000, 0.178761350000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.756284600000000, 0.183210480000000, 0.922599320000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.243715400000000, 0.683210480000000, 0.577400680000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.358560970000000, 0.005019210000000, 0.689395380000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.243715400000000, 0.816789520000000, 0.077400680000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.151251460000000, 0.836392900000000, 0.321238650000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.641439030000000, 0.994980790000000, 0.310604620000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.641439030000000, 0.505019210000000, 0.810604620000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.358560970000000, 0.494980790000000, 0.189395380000000 ] mass: 65.380000 - symbol: Cl # 13 coordinates: [ 0.029731860000000, 0.322700420000000, 0.363903470000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.459385220000000, 0.515923740000000, 0.625868330000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.941452030000000, 0.323876240000000, 0.608613260000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.518989250000000, 0.158783840000000, 0.364349490000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.941452030000000, 0.176123760000000, 0.108613260000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.970268140000000, 0.677299580000000, 0.636096530000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.971165510000000, 0.501390350000000, 0.127306110000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.461417440000000, 0.337795890000000, 0.118762740000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.029731860000000, 0.177299580000000, 0.863903470000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.518989250000000, 0.341216160000000, 0.864349490000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.058547970000000, 0.676123760000000, 0.391386740000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.971165510000000, 0.998609650000000, 0.627306110000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.538582560000000, 0.837795890000000, 0.381237260000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.540614780000000, 0.484076260000000, 0.374131670000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.461417440000000, 0.162204110000000, 0.618762740000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.058547970000000, 0.823876240000000, 0.891386740000000 ] mass: 35.453000 - symbol: Cl # 29 coordinates: [ 0.540614780000000, 0.015923740000000, 0.874131670000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.459385220000000, 0.984076260000000, 0.125868330000000 ] mass: 35.453000 - symbol: Cl # 31 coordinates: [ 0.481010750000000, 0.841216160000000, 0.635650510000000 ] mass: 35.453000 - symbol: Cl # 32 coordinates: [ 0.028834490000000, 0.498609650000000, 0.872693890000000 ] mass: 35.453000 - symbol: Cl # 33 coordinates: [ 0.481010750000000, 0.658783840000000, 0.135650510000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.538582560000000, 0.662204110000000, 0.881237260000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.970268140000000, 0.822700420000000, 0.136096530000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.028834490000000, 0.001390350000000, 0.372693890000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.154612112079406, 0.000000000000000, 0.076794789302983 ] # a* - [ 0.000000000000000, 0.088008230811372, 0.000000000000000 ] # b* - [ 0.000731430305296, 0.000000000000000, 0.081790262897638 ] # c*unit_cell: lattice: - [ 6.496655470000000, 0.000000000000000, -0.058098000000000 ] # a - [ 0.000000000000000, 11.362573599999999, 0.000000000000000 ] # b - [ -6.099861650000000, 0.000000000000000, 12.280943819999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.151251460000000, 0.663607100000000, 0.821238650000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.756284600000000, 0.316789520000000, 0.422599320000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.848748540000000, 0.163607100000000, 0.678761350000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.848748540000000, 0.336392900000000, 0.178761350000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.756284600000000, 0.183210480000000, 0.922599320000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.243715400000000, 0.683210480000000, 0.577400680000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.358560970000000, 0.005019210000000, 0.689395380000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.243715400000000, 0.816789520000000, 0.077400680000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.151251460000000, 0.836392900000000, 0.321238650000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.641439030000000, 0.994980790000000, 0.310604620000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.641439030000000, 0.505019210000000, 0.810604620000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.358560970000000, 0.494980790000000, 0.189395380000000 ] mass: 65.380000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.029731860000000, 0.322700420000000, 0.363903470000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.459385220000000, 0.515923740000000, 0.625868330000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.941452030000000, 0.323876240000000, 0.608613260000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.518989250000000, 0.158783840000000, 0.364349490000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.941452030000000, 0.176123760000000, 0.108613260000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.970268140000000, 0.677299580000000, 0.636096530000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.971165510000000, 0.501390350000000, 0.127306110000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.461417440000000, 0.337795890000000, 0.118762740000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.029731860000000, 0.177299580000000, 0.863903470000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.518989250000000, 0.341216160000000, 0.864349490000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.058547970000000, 0.676123760000000, 0.391386740000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.971165510000000, 0.998609650000000, 0.627306110000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.538582560000000, 0.837795890000000, 0.381237260000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.540614780000000, 0.484076260000000, 0.374131670000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.461417440000000, 0.162204110000000, 0.618762740000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.058547970000000, 0.823876240000000, 0.891386740000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.540614780000000, 0.015923740000000, 0.874131670000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.459385220000000, 0.984076260000000, 0.125868330000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.481010750000000, 0.841216160000000, 0.635650510000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.028834490000000, 0.498609650000000, 0.872693890000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.481010750000000, 0.658783840000000, 0.135650510000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.538582560000000, 0.662204110000000, 0.881237260000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.970268140000000, 0.822700420000000, 0.136096530000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.028834490000000, 0.001390350000000, 0.372693890000000 ] mass: 35.453000 reduced_to: 36supercell: lattice: - [ 12.993310940000001, 0.000000000000000, -0.116196000000000 ] # a - [ 0.000000000000000, 22.725147199999999, 0.000000000000000 ] # b - [ -6.099861650000000, 0.000000000000000, 12.280943819999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.075625730000000, 0.331803550000000, 0.821238650000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.575625730000000, 0.331803550000000, 0.821238650000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.075625730000000, 0.831803550000000, 0.821238650000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.575625730000000, 0.831803550000000, 0.821238650000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.378142300000000, 0.158394760000000, 0.422599320000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.878142300000000, 0.158394760000000, 0.422599320000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.378142300000000, 0.658394760000000, 0.422599320000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.878142300000000, 0.658394760000000, 0.422599320000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.424374270000000, 0.081803550000000, 0.678761350000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.924374270000000, 0.081803550000000, 0.678761350000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.424374270000000, 0.581803550000000, 0.678761350000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.924374270000000, 0.581803550000000, 0.678761350000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.424374270000000, 0.168196450000000, 0.178761350000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.924374270000000, 0.168196450000000, 0.178761350000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.424374270000000, 0.668196450000000, 0.178761350000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.924374270000000, 0.668196450000000, 0.178761350000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 17 coordinates: [ 0.378142300000000, 0.091605240000000, 0.922599320000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.878142300000000, 0.091605240000000, 0.922599320000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.378142300000000, 0.591605240000000, 0.922599320000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 20 coordinates: [ 0.878142300000000, 0.591605240000000, 0.922599320000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 21 coordinates: [ 0.121857700000000, 0.341605240000000, 0.577400680000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.621857700000000, 0.341605240000000, 0.577400680000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 23 coordinates: [ 0.121857700000000, 0.841605240000000, 0.577400680000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 24 coordinates: [ 0.621857700000000, 0.841605240000000, 0.577400680000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 25 coordinates: [ 0.179280485000000, 0.002509605000000, 0.689395380000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.679280485000000, 0.002509605000000, 0.689395380000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 27 coordinates: [ 0.179280485000000, 0.502509605000000, 0.689395380000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 28 coordinates: [ 0.679280485000000, 0.502509605000000, 0.689395380000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 29 coordinates: [ 0.121857700000000, 0.408394760000000, 0.077400680000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.621857700000000, 0.408394760000000, 0.077400680000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 31 coordinates: [ 0.121857700000000, 0.908394760000000, 0.077400680000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 32 coordinates: [ 0.621857700000000, 0.908394760000000, 0.077400680000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 33 coordinates: [ 0.075625730000000, 0.418196450000000, 0.321238650000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.575625730000000, 0.418196450000000, 0.321238650000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.075625730000000, 0.918196450000000, 0.321238650000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.575625730000000, 0.918196450000000, 0.321238650000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.320719515000000, 0.497490395000000, 0.310604620000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.820719515000000, 0.497490395000000, 0.310604620000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.320719515000000, 0.997490395000000, 0.310604620000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.820719515000000, 0.997490395000000, 0.310604620000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 41 coordinates: [ 0.320719515000000, 0.252509605000000, 0.810604620000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.820719515000000, 0.252509605000000, 0.810604620000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.320719515000000, 0.752509605000000, 0.810604620000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 44 coordinates: [ 0.820719515000000, 0.752509605000000, 0.810604620000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 45 coordinates: [ 0.179280485000000, 0.247490395000000, 0.189395380000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 46 coordinates: [ 0.679280485000000, 0.247490395000000, 0.189395380000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 47 coordinates: [ 0.179280485000000, 0.747490395000000, 0.189395380000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 48 coordinates: [ 0.679280485000000, 0.747490395000000, 0.189395380000000 ] mass: 65.380000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.014865930000000, 0.161350210000000, 0.363903470000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.514865930000000, 0.161350210000000, 0.363903470000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.014865930000000, 0.661350210000000, 0.363903470000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.514865930000000, 0.661350210000000, 0.363903470000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.229692610000000, 0.257961870000000, 0.625868330000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.729692610000000, 0.257961870000000, 0.625868330000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.229692610000000, 0.757961870000000, 0.625868330000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.729692610000000, 0.757961870000000, 0.625868330000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.470726015000000, 0.161938120000000, 0.608613260000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.970726015000000, 0.161938120000000, 0.608613260000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.470726015000000, 0.661938120000000, 0.608613260000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.970726015000000, 0.661938120000000, 0.608613260000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.259494625000000, 0.079391920000000, 0.364349490000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.759494625000000, 0.079391920000000, 0.364349490000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.259494625000000, 0.579391920000000, 0.364349490000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.759494625000000, 0.579391920000000, 0.364349490000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.470726015000000, 0.088061880000000, 0.108613260000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.970726015000000, 0.088061880000000, 0.108613260000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.470726015000000, 0.588061880000000, 0.108613260000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.970726015000000, 0.588061880000000, 0.108613260000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.485134070000000, 0.338649790000000, 0.636096530000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.985134070000000, 0.338649790000000, 0.636096530000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.485134070000000, 0.838649790000000, 0.636096530000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.985134070000000, 0.838649790000000, 0.636096530000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.485582755000000, 0.250695175000000, 0.127306110000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.985582755000000, 0.250695175000000, 0.127306110000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.485582755000000, 0.750695175000000, 0.127306110000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.985582755000000, 0.750695175000000, 0.127306110000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.230708720000000, 0.168897945000000, 0.118762740000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.730708720000000, 0.168897945000000, 0.118762740000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.230708720000000, 0.668897945000000, 0.118762740000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.730708720000000, 0.668897945000000, 0.118762740000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.014865930000000, 0.088649790000000, 0.863903470000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.514865930000000, 0.088649790000000, 0.863903470000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.014865930000000, 0.588649790000000, 0.863903470000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.514865930000000, 0.588649790000000, 0.863903470000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.259494625000000, 0.170608080000000, 0.864349490000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.759494625000000, 0.170608080000000, 0.864349490000000 ] mass: 35.453000 reduced_to: 85 - 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