# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad54ac29-3751-4bcf-9281-782fbb0736da/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 Cs2LiCl3 / Cmcm (63) / materials id 571390](https://mdr.nims.go.jp/datasets/fa1b3c68-8cc6-4abe-8fd6-ccc295cbb884) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.088547365000000, -11.444137825000000, 0.000000000000000 ] # a - [ 2.088547365000000, 11.444137825000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.645452570000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.995702860000000, 0.004297140000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.822688210000000, 0.177311790000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.177311790000000, 0.822688210000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.004297140000000, 0.995702860000000, 0.250000000000000 ] mass: 132.905452 - symbol: Li # 5 coordinates: [ 0.351434760000000, 0.648565240000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.648565240000000, 0.351434760000000, 0.250000000000000 ] mass: 6.941000 - symbol: Cl # 7 coordinates: [ 0.202582660000000, 0.797417340000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.797417340000000, 0.202582660000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.411754740000000, 0.588245260000000, 0.498744250000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.588245260000000, 0.411754740000000, 0.501255750000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.411754740000000, 0.588245260000000, 0.001255750000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.588245260000000, 0.411754740000000, 0.998744250000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.239400843083106, -0.043690490943559, 0.000000000000000 ] # a* - [ 0.239400843083106, 0.043690490943559, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.130796704425831 ] # c*unit_cell: lattice: - [ 4.177094730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 22.888275650000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.645452570000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.004297140000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.177311790000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.322688210000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.495702860000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.504297140000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.677311790000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.822688210000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 8 coordinates: [ 0.000000000000000, 0.995702860000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.148565240000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.351434760000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.648565240000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.851434760000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Cl # 13 coordinates: [ 0.500000000000000, 0.297417340000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.000000000000000, 0.202582660000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.088245260000000, 0.498744250000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.411754740000000, 0.501255750000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.500000000000000, 0.088245260000000, 0.001255750000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.411754740000000, 0.998744250000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.797417340000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.702582660000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.588245260000000, 0.498744250000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 22 coordinates: [ 0.500000000000000, 0.911754740000000, 0.501255750000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.588245260000000, 0.001255750000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.500000000000000, 0.911754740000000, 0.998744250000000 ] mass: 35.453000 reduced_to: 18supercell: lattice: - [ 12.531284190000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 22.888275650000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.290905140000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.004297140000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.333333333333333, 0.004297140000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.666666666666667, 0.004297140000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.004297140000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.333333333333333, 0.004297140000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.666666666666667, 0.004297140000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.177311790000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.333333333333333, 0.177311790000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.666666666666667, 0.177311790000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.177311790000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 11 coordinates: [ 0.333333333333333, 0.177311790000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 12 coordinates: [ 0.666666666666667, 0.177311790000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 13 coordinates: [ 0.166666666666667, 0.322688210000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.322688210000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.833333333333333, 0.322688210000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.166666666666667, 0.322688210000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.500000000000000, 0.322688210000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 18 coordinates: [ 0.833333333333333, 0.322688210000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 19 coordinates: [ 0.166666666666667, 0.495702860000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.495702860000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 21 coordinates: [ 0.833333333333333, 0.495702860000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 22 coordinates: [ 0.166666666666667, 0.495702860000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 23 coordinates: [ 0.500000000000000, 0.495702860000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 24 coordinates: [ 0.833333333333333, 0.495702860000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 25 coordinates: [ 0.166666666666667, 0.504297140000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.500000000000000, 0.504297140000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.833333333333333, 0.504297140000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 28 coordinates: [ 0.166666666666667, 0.504297140000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 29 coordinates: [ 0.500000000000000, 0.504297140000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 30 coordinates: [ 0.833333333333333, 0.504297140000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 31 coordinates: [ 0.166666666666667, 0.677311790000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 32 coordinates: [ 0.500000000000000, 0.677311790000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 33 coordinates: [ 0.833333333333333, 0.677311790000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 34 coordinates: [ 0.166666666666667, 0.677311790000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 35 coordinates: [ 0.500000000000000, 0.677311790000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 36 coordinates: [ 0.833333333333333, 0.677311790000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 37 coordinates: [ 0.000000000000000, 0.822688210000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 38 coordinates: [ 0.333333333333333, 0.822688210000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 39 coordinates: [ 0.666666666666667, 0.822688210000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 40 coordinates: [ 0.000000000000000, 0.822688210000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 41 coordinates: [ 0.333333333333333, 0.822688210000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 42 coordinates: [ 0.666666666666667, 0.822688210000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 43 coordinates: [ 0.000000000000000, 0.995702860000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 44 coordinates: [ 0.333333333333333, 0.995702860000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 45 coordinates: [ 0.666666666666667, 0.995702860000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 46 coordinates: [ 0.000000000000000, 0.995702860000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 47 coordinates: [ 0.333333333333333, 0.995702860000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 48 coordinates: [ 0.666666666666667, 0.995702860000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Li # 49 coordinates: [ 0.166666666666667, 0.148565240000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 50 coordinates: [ 0.500000000000000, 0.148565240000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 51 coordinates: [ 0.833333333333333, 0.148565240000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 52 coordinates: [ 0.166666666666667, 0.148565240000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 53 coordinates: [ 0.500000000000000, 0.148565240000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 54 coordinates: [ 0.833333333333333, 0.148565240000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 55 coordinates: [ 0.000000000000000, 0.351434760000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 56 coordinates: [ 0.333333333333333, 0.351434760000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 57 coordinates: [ 0.666666666666667, 0.351434760000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 58 coordinates: [ 0.000000000000000, 0.351434760000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 59 coordinates: [ 0.333333333333333, 0.351434760000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 60 coordinates: [ 0.666666666666667, 0.351434760000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 61 coordinates: [ 0.000000000000000, 0.648565240000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 62 coordinates: [ 0.333333333333333, 0.648565240000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 63 coordinates: [ 0.666666666666667, 0.648565240000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 64 coordinates: [ 0.000000000000000, 0.648565240000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 65 coordinates: [ 0.333333333333333, 0.648565240000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 66 coordinates: [ 0.666666666666667, 0.648565240000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 67 coordinates: [ 0.166666666666667, 0.851434760000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 68 coordinates: [ 0.500000000000000, 0.851434760000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 69 coordinates: [ 0.833333333333333, 0.851434760000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 70 coordinates: [ 0.166666666666667, 0.851434760000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 71 coordinates: [ 0.500000000000000, 0.851434760000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 72 coordinates: [ 0.833333333333333, 0.851434760000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Cl # 73 coordinates: [ 0.166666666666667, 0.297417340000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.500000000000000, 0.297417340000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.833333333333333, 0.297417340000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.166666666666667, 0.297417340000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.500000000000000, 0.297417340000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.833333333333333, 0.297417340000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.000000000000000, 0.202582660000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 80 coordinates: [ 0.333333333333333, 0.202582660000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 81 coordinates: [ 0.666666666666667, 0.202582660000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 82 coordinates: [ 0.000000000000000, 0.202582660000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 83 coordinates: [ 0.333333333333333, 0.202582660000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 84 coordinates: [ 0.666666666666667, 0.202582660000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 85 coordinates: [ 0.166666666666667, 0.088245260000000, 0.249372125000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.500000000000000, 0.088245260000000, 0.249372125000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.833333333333333, 0.088245260000000, 0.249372125000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.166666666666667, 0.088245260000000, 0.749372125000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.500000000000000, 0.088245260000000, 0.749372125000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 90 coordinates: [ 0.833333333333333, 0.088245260000000, 0.749372125000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 91 coordinates: [ 0.000000000000000, 0.411754740000000, 0.250627875000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 92 coordinates: [ 0.333333333333333, 0.411754740000000, 0.250627875000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 93 coordinates: [ 0.666666666666667, 0.411754740000000, 0.250627875000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 94 coordinates: [ 0.000000000000000, 0.411754740000000, 0.750627875000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 95 coordinates: [ 0.333333333333333, 0.411754740000000, 0.750627875000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 96 coordinates: [ 0.666666666666667, 0.411754740000000, 0.750627875000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 97 coordinates: [ 0.166666666666667, 0.088245260000000, 0.000627875000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.500000000000000, 0.088245260000000, 0.000627875000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.833333333333333, 0.088245260000000, 0.000627875000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.166666666666667, 0.088245260000000, 0.500627875000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.500000000000000, 0.088245260000000, 0.500627875000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 102 coordinates: [ 0.833333333333333, 0.088245260000000, 0.500627875000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 103 coordinates: [ 0.000000000000000, 0.411754740000000, 0.499372125000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 104 coordinates: [ 0.333333333333333, 0.411754740000000, 0.499372125000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 105 coordinates: [ 0.666666666666667, 0.411754740000000, 0.499372125000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 106 coordinates: [ 0.000000000000000, 0.411754740000000, 0.999372125000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 107 coordinates: [ 0.333333333333333, 0.411754740000000, 0.999372125000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 108 coordinates: [ 0.666666666666667, 0.411754740000000, 0.999372125000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 109 coordinates: [ 0.000000000000000, 0.797417340000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 110 coordinates: [ 0.333333333333333, 0.797417340000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 111 coordinates: [ 0.666666666666667, 0.797417340000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 112 coordinates: [ 0.000000000000000, 0.797417340000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 113 coordinates: [ 0.333333333333333, 0.797417340000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 114 coordinates: [ 0.666666666666667, 0.797417340000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 115 coordinates: [ 0.166666666666667, 0.702582660000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 116 coordinates: [ 0.500000000000000, 0.702582660000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 117 coordinates: [ 0.833333333333333, 0.702582660000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 118 coordinates: [ 0.166666666666667, 0.702582660000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 119 coordinates: [ 0.500000000000000, 0.702582660000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 120 coordinates: [ 0.833333333333333, 0.702582660000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 121 coordinates: [ 0.000000000000000, 0.588245260000000, 0.249372125000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 122 coordinates: [ 0.333333333333333, 0.588245260000000, 0.249372125000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 123 coordinates: [ 0.666666666666667, 0.588245260000000, 0.249372125000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 124 coordinates: [ 0.000000000000000, 0.588245260000000, 0.749372125000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 125 coordinates: [ 0.333333333333333, 0.588245260000000, 0.749372125000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 126 coordinates: [ 0.666666666666667, 0.588245260000000, 0.749372125000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 127 coordinates: [ 0.166666666666667, 0.911754740000000, 0.250627875000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 128 coordinates: [ 0.500000000000000, 0.911754740000000, 0.250627875000000 ] mass: 35.453000 reduced_to: 91 - 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