# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/24f6709d-9606-4b72-ba21-3aa7a528e70a/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 NdPb4F11 / Cm (8) / materials id 675342](https://mdr.nims.go.jp/datasets/ca0ed24a-6890-4150-a35f-f80112508bc2) ## 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: "Cm" number: 8 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.544771250000000, -2.046906710000000, -0.006611425000000 ] # a - [ 3.544771250000000, 2.046906710000000, -0.006611425000000 ] # b - [ -2.330725080000000, 0.000000000000000, 17.217138890000001 ] # c points: - symbol: Nd # 1 coordinates: [ 0.374292970000000, 0.374292970000000, 0.189528350000000 ] mass: 144.242000 - symbol: Pb # 2 coordinates: [ 0.977854950000000, 0.977854950000000, 0.000867020000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.577604330000000, 0.577604330000000, 0.800022200000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.177017970000000, 0.177017970000000, 0.598125230000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.775885260000000, 0.775885260000000, 0.394463280000000 ] mass: 207.200000 - symbol: F # 6 coordinates: [ 0.625955580000000, 0.625955580000000, 0.945114930000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.929140320000000, 0.929140320000000, 0.854621960000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.826878570000000, 0.826878570000000, 0.547712280000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.226924210000000, 0.226924210000000, 0.748005950000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.527626250000000, 0.527626250000000, 0.649966740000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.421785510000000, 0.421785510000000, 0.332161230000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.125798020000000, 0.125798020000000, 0.444176860000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.039806320000000, 0.039806320000000, 0.186178270000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.729975620000000, 0.729975620000000, 0.256673730000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.683720280000000, 0.683720280000000, 0.118084430000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.327734020000000, 0.327734020000000, 0.050297570000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.141088448168187, -0.244271024935963, 0.019099479114667 ] # a* - [ 0.141088448168187, 0.244271024935963, 0.019099479114667 ] # b* - [ 0.000108356643852, 0.000000000000000, 0.058096328079712 ] # c*unit_cell: lattice: - [ 7.089542500000000, 0.000000000000000, -0.013222850000000 ] # a - [ 0.000000000000000, 4.093813420000000, 0.000000000000000 ] # b - [ -2.330725080000000, 0.000000000000000, 17.217138890000001 ] # c points: - symbol: Nd # 1 coordinates: [ 0.874292970000000, 0.500000000000000, 0.189528350000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.374292970000000, 0.000000000000000, 0.189528350000000 ] mass: 144.242000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.477854950000000, 0.500000000000000, 0.000867020000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.077604330000000, 0.500000000000000, 0.800022200000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.677017970000000, 0.500000000000000, 0.598125230000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.275885260000000, 0.500000000000000, 0.394463280000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.977854950000000, 0.000000000000000, 0.000867020000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 8 coordinates: [ 0.577604330000000, 0.000000000000000, 0.800022200000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 9 coordinates: [ 0.177017970000000, 0.000000000000000, 0.598125230000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 10 coordinates: [ 0.775885260000000, 0.000000000000000, 0.394463280000000 ] mass: 207.200000 reduced_to: 6 - symbol: F # 11 coordinates: [ 0.125955580000000, 0.500000000000000, 0.945114930000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.429140320000000, 0.500000000000000, 0.854621960000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.326878570000000, 0.500000000000000, 0.547712280000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.726924210000000, 0.500000000000000, 0.748005950000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.027626250000000, 0.500000000000000, 0.649966740000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.921785510000000, 0.500000000000000, 0.332161230000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.625798020000000, 0.500000000000000, 0.444176860000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.539806320000000, 0.500000000000000, 0.186178270000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.229975620000000, 0.500000000000000, 0.256673730000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.183720280000000, 0.500000000000000, 0.118084430000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.827734020000000, 0.500000000000000, 0.050297570000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.625955580000000, 0.000000000000000, 0.945114930000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 23 coordinates: [ 0.929140320000000, 0.000000000000000, 0.854621960000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 24 coordinates: [ 0.826878570000000, 0.000000000000000, 0.547712280000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 25 coordinates: [ 0.226924210000000, 0.000000000000000, 0.748005950000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 26 coordinates: [ 0.527626250000000, 0.000000000000000, 0.649966740000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 27 coordinates: [ 0.421785510000000, 0.000000000000000, 0.332161230000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 28 coordinates: [ 0.125798020000000, 0.000000000000000, 0.444176860000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 29 coordinates: [ 0.039806320000000, 0.000000000000000, 0.186178270000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 30 coordinates: [ 0.729975620000000, 0.000000000000000, 0.256673730000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 31 coordinates: [ 0.683720280000000, 0.000000000000000, 0.118084430000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 32 coordinates: [ 0.327734020000000, 0.000000000000000, 0.050297570000000 ] mass: 18.998403 reduced_to: 21supercell: lattice: - [ 14.179085000000001, 0.000000000000000, -0.026445700000000 ] # a - [ 0.000000000000000, 8.187626840000000, 0.000000000000000 ] # b - [ -2.330725080000000, 0.000000000000000, 17.217138890000001 ] # c points: - symbol: Nd # 1 coordinates: [ 0.437146485000000, 0.250000000000000, 0.189528350000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.937146485000000, 0.250000000000000, 0.189528350000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.437146485000000, 0.750000000000000, 0.189528350000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 4 coordinates: [ 0.937146485000000, 0.750000000000000, 0.189528350000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 5 coordinates: [ 0.187146485000000, 0.000000000000000, 0.189528350000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 6 coordinates: [ 0.687146485000000, 0.000000000000000, 0.189528350000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 7 coordinates: [ 0.187146485000000, 0.500000000000000, 0.189528350000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 8 coordinates: [ 0.687146485000000, 0.500000000000000, 0.189528350000000 ] mass: 144.242000 reduced_to: 1 - symbol: Pb # 9 coordinates: [ 0.238927475000000, 0.250000000000000, 0.000867020000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.738927475000000, 0.250000000000000, 0.000867020000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.238927475000000, 0.750000000000000, 0.000867020000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.738927475000000, 0.750000000000000, 0.000867020000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 13 coordinates: [ 0.038802165000000, 0.250000000000000, 0.800022200000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.538802165000000, 0.250000000000000, 0.800022200000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.038802165000000, 0.750000000000000, 0.800022200000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.538802165000000, 0.750000000000000, 0.800022200000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.338508985000000, 0.250000000000000, 0.598125230000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.838508985000000, 0.250000000000000, 0.598125230000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.338508985000000, 0.750000000000000, 0.598125230000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.838508985000000, 0.750000000000000, 0.598125230000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.137942630000000, 0.250000000000000, 0.394463280000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.637942630000000, 0.250000000000000, 0.394463280000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.137942630000000, 0.750000000000000, 0.394463280000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.637942630000000, 0.750000000000000, 0.394463280000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 25 coordinates: [ 0.488927475000000, 0.000000000000000, 0.000867020000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 26 coordinates: [ 0.988927475000000, 0.000000000000000, 0.000867020000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 27 coordinates: [ 0.488927475000000, 0.500000000000000, 0.000867020000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 28 coordinates: [ 0.988927475000000, 0.500000000000000, 0.000867020000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 29 coordinates: [ 0.288802165000000, 0.000000000000000, 0.800022200000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 30 coordinates: [ 0.788802165000000, 0.000000000000000, 0.800022200000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 31 coordinates: [ 0.288802165000000, 0.500000000000000, 0.800022200000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 32 coordinates: [ 0.788802165000000, 0.500000000000000, 0.800022200000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 33 coordinates: [ 0.088508985000000, 0.000000000000000, 0.598125230000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 34 coordinates: [ 0.588508985000000, 0.000000000000000, 0.598125230000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 35 coordinates: [ 0.088508985000000, 0.500000000000000, 0.598125230000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 36 coordinates: [ 0.588508985000000, 0.500000000000000, 0.598125230000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 37 coordinates: [ 0.387942630000000, 0.000000000000000, 0.394463280000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 38 coordinates: [ 0.887942630000000, 0.000000000000000, 0.394463280000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 39 coordinates: [ 0.387942630000000, 0.500000000000000, 0.394463280000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 40 coordinates: [ 0.887942630000000, 0.500000000000000, 0.394463280000000 ] mass: 207.200000 reduced_to: 21 - symbol: F # 41 coordinates: [ 0.062977790000000, 0.250000000000000, 0.945114930000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.562977790000000, 0.250000000000000, 0.945114930000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.062977790000000, 0.750000000000000, 0.945114930000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.562977790000000, 0.750000000000000, 0.945114930000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.214570160000000, 0.250000000000000, 0.854621960000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.714570160000000, 0.250000000000000, 0.854621960000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.214570160000000, 0.750000000000000, 0.854621960000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.714570160000000, 0.750000000000000, 0.854621960000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.163439285000000, 0.250000000000000, 0.547712280000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.663439285000000, 0.250000000000000, 0.547712280000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.163439285000000, 0.750000000000000, 0.547712280000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.663439285000000, 0.750000000000000, 0.547712280000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.363462105000000, 0.250000000000000, 0.748005950000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.863462105000000, 0.250000000000000, 0.748005950000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.363462105000000, 0.750000000000000, 0.748005950000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.863462105000000, 0.750000000000000, 0.748005950000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.013813125000000, 0.250000000000000, 0.649966740000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.513813125000000, 0.250000000000000, 0.649966740000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.013813125000000, 0.750000000000000, 0.649966740000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.513813125000000, 0.750000000000000, 0.649966740000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.460892755000000, 0.250000000000000, 0.332161230000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.960892755000000, 0.250000000000000, 0.332161230000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.460892755000000, 0.750000000000000, 0.332161230000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.960892755000000, 0.750000000000000, 0.332161230000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.312899010000000, 0.250000000000000, 0.444176860000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.812899010000000, 0.250000000000000, 0.444176860000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.312899010000000, 0.750000000000000, 0.444176860000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.812899010000000, 0.750000000000000, 0.444176860000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.269903160000000, 0.250000000000000, 0.186178270000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.769903160000000, 0.250000000000000, 0.186178270000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.269903160000000, 0.750000000000000, 0.186178270000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.769903160000000, 0.750000000000000, 0.186178270000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 73 coordinates: [ 0.114987810000000, 0.250000000000000, 0.256673730000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.614987810000000, 0.250000000000000, 0.256673730000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.114987810000000, 0.750000000000000, 0.256673730000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.614987810000000, 0.750000000000000, 0.256673730000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.091860140000000, 0.250000000000000, 0.118084430000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.591860140000000, 0.250000000000000, 0.118084430000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.091860140000000, 0.750000000000000, 0.118084430000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.591860140000000, 0.750000000000000, 0.118084430000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 81 coordinates: [ 0.413867010000000, 0.250000000000000, 0.050297570000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.913867010000000, 0.250000000000000, 0.050297570000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.413867010000000, 0.750000000000000, 0.050297570000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.913867010000000, 0.750000000000000, 0.050297570000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.312977790000000, 0.000000000000000, 0.945114930000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 86 coordinates: [ 0.812977790000000, 0.000000000000000, 0.945114930000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 87 coordinates: [ 0.312977790000000, 0.500000000000000, 0.945114930000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 88 coordinates: [ 0.812977790000000, 0.500000000000000, 0.945114930000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 89 coordinates: [ 0.464570160000000, 0.000000000000000, 0.854621960000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 90 coordinates: [ 0.964570160000000, 0.000000000000000, 0.854621960000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 91 coordinates: [ 0.464570160000000, 0.500000000000000, 0.854621960000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 92 coordinates: [ 0.964570160000000, 0.500000000000000, 0.854621960000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 93 coordinates: [ 0.413439285000000, 0.000000000000000, 0.547712280000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 94 coordinates: [ 0.913439285000000, 0.000000000000000, 0.547712280000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 95 coordinates: [ 0.413439285000000, 0.500000000000000, 0.547712280000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 96 coordinates: [ 0.913439285000000, 0.500000000000000, 0.547712280000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 97 coordinates: [ 0.113462105000000, 0.000000000000000, 0.748005950000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 98 coordinates: [ 0.613462105000000, 0.000000000000000, 0.748005950000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 99 coordinates: [ 0.113462105000000, 0.500000000000000, 0.748005950000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 100 coordinates: [ 0.613462105000000, 0.500000000000000, 0.748005950000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 101 coordinates: [ 0.263813125000000, 0.000000000000000, 0.649966740000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 102 coordinates: [ 0.763813125000000, 0.000000000000000, 0.649966740000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 103 coordinates: [ 0.263813125000000, 0.500000000000000, 0.649966740000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 104 coordinates: [ 0.763813125000000, 0.500000000000000, 0.649966740000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 105 coordinates: [ 0.210892755000000, 0.000000000000000, 0.332161230000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 106 coordinates: [ 0.710892755000000, 0.000000000000000, 0.332161230000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 107 coordinates: [ 0.210892755000000, 0.500000000000000, 0.332161230000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 108 coordinates: [ 0.710892755000000, 0.500000000000000, 0.332161230000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 109 coordinates: [ 0.062899010000000, 0.000000000000000, 0.444176860000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 110 coordinates: [ 0.562899010000000, 0.000000000000000, 0.444176860000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 111 coordinates: [ 0.062899010000000, 0.500000000000000, 0.444176860000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 112 coordinates: [ 0.562899010000000, 0.500000000000000, 0.444176860000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 113 coordinates: [ 0.019903160000000, 0.000000000000000, 0.186178270000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 114 coordinates: [ 0.519903160000000, 0.000000000000000, 0.186178270000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 115 coordinates: [ 0.019903160000000, 0.500000000000000, 0.186178270000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 116 coordinates: [ 0.519903160000000, 0.500000000000000, 0.186178270000000 ] mass: 18.998403 reduced_to: 69 - 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