# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3491430-3f6b-4ff0-b9fc-6638362b309d/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 CsGaCl4 / Pnma (62) / materials id 608516](https://mdr.nims.go.jp/datasets/dbefa14b-1d7c-4f19-968c-fabd0f78d2cc) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.628971829999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.035258790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.478204970000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.318784090000000, 0.750000000000000, 0.660302060000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.818784090000000, 0.750000000000000, 0.839697940000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.181215910000000, 0.250000000000000, 0.160302060000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.681215910000000, 0.250000000000000, 0.339697940000000 ] mass: 132.905452 - symbol: Ga # 5 coordinates: [ 0.932961600000000, 0.750000000000000, 0.300415560000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.567038400000000, 0.250000000000000, 0.800415560000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.067038400000000, 0.250000000000000, 0.699584440000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.432961600000000, 0.750000000000000, 0.199584440000000 ] mass: 69.723000 - symbol: Cl # 9 coordinates: [ 0.202376220000000, 0.250000000000000, 0.541223920000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.297623780000000, 0.750000000000000, 0.041223920000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.394550350000000, 0.250000000000000, 0.888182540000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.411424660000000, 0.499380290000000, 0.334286610000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.605449650000000, 0.750000000000000, 0.111817460000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.105449650000000, 0.750000000000000, 0.388182540000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.894550350000000, 0.250000000000000, 0.611817460000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.088575340000000, 0.500619710000000, 0.834286610000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.411424660000000, 0.000619710000000, 0.334286610000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.588575340000000, 0.500619710000000, 0.665713390000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.911424660000000, 0.000619710000000, 0.165713390000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.911424660000000, 0.499380290000000, 0.165713390000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.797623780000000, 0.750000000000000, 0.458776080000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.088575340000000, 0.999380290000000, 0.834286610000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.588575340000000, 0.999380290000000, 0.665713390000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.702376220000000, 0.250000000000000, 0.958776080000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.085992125066486, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.142141181987706, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.105505209389875 ] # c*unit_cell: lattice: - [ 11.628971829999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.035258790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.478204970000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.318784090000000, 0.750000000000000, 0.660302060000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.818784090000000, 0.750000000000000, 0.839697940000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.181215910000000, 0.250000000000000, 0.160302060000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.681215910000000, 0.250000000000000, 0.339697940000000 ] mass: 132.905452 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.932961600000000, 0.750000000000000, 0.300415560000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.567038400000000, 0.250000000000000, 0.800415560000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.067038400000000, 0.250000000000000, 0.699584440000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.432961600000000, 0.750000000000000, 0.199584440000000 ] mass: 69.723000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.202376220000000, 0.250000000000000, 0.541223920000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.297623780000000, 0.750000000000000, 0.041223920000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.394550350000000, 0.250000000000000, 0.888182540000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.411424660000000, 0.499380290000000, 0.334286610000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.605449650000000, 0.750000000000000, 0.111817460000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.105449650000000, 0.750000000000000, 0.388182540000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.894550350000000, 0.250000000000000, 0.611817460000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.088575340000000, 0.500619710000000, 0.834286610000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.411424660000000, 0.000619710000000, 0.334286610000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.588575340000000, 0.500619710000000, 0.665713390000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.911424660000000, 0.000619710000000, 0.165713390000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.911424660000000, 0.499380290000000, 0.165713390000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.797623780000000, 0.750000000000000, 0.458776080000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.088575340000000, 0.999380290000000, 0.834286610000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.588575340000000, 0.999380290000000, 0.665713390000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.702376220000000, 0.250000000000000, 0.958776080000000 ] mass: 35.453000 reduced_to: 24supercell: lattice: - [ 11.628971829999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.070517580000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.956409940000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.318784090000000, 0.375000000000000, 0.330151030000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.318784090000000, 0.875000000000000, 0.330151030000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.318784090000000, 0.375000000000000, 0.830151030000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.318784090000000, 0.875000000000000, 0.830151030000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.818784090000000, 0.375000000000000, 0.419848970000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.818784090000000, 0.875000000000000, 0.419848970000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.818784090000000, 0.375000000000000, 0.919848970000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.818784090000000, 0.875000000000000, 0.919848970000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.181215910000000, 0.125000000000000, 0.080151030000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.181215910000000, 0.625000000000000, 0.080151030000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.181215910000000, 0.125000000000000, 0.580151030000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.181215910000000, 0.625000000000000, 0.580151030000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.681215910000000, 0.125000000000000, 0.169848970000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.681215910000000, 0.625000000000000, 0.169848970000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.681215910000000, 0.125000000000000, 0.669848970000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.681215910000000, 0.625000000000000, 0.669848970000000 ] mass: 132.905452 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.932961600000000, 0.375000000000000, 0.150207780000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.932961600000000, 0.875000000000000, 0.150207780000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.932961600000000, 0.375000000000000, 0.650207780000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.932961600000000, 0.875000000000000, 0.650207780000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.567038400000000, 0.125000000000000, 0.400207780000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.567038400000000, 0.625000000000000, 0.400207780000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.567038400000000, 0.125000000000000, 0.900207780000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.567038400000000, 0.625000000000000, 0.900207780000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.067038400000000, 0.125000000000000, 0.349792220000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.067038400000000, 0.625000000000000, 0.349792220000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.067038400000000, 0.125000000000000, 0.849792220000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.067038400000000, 0.625000000000000, 0.849792220000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.432961600000000, 0.375000000000000, 0.099792220000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.432961600000000, 0.875000000000000, 0.099792220000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.432961600000000, 0.375000000000000, 0.599792220000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.432961600000000, 0.875000000000000, 0.599792220000000 ] mass: 69.723000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.202376220000000, 0.125000000000000, 0.270611960000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.202376220000000, 0.625000000000000, 0.270611960000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.202376220000000, 0.125000000000000, 0.770611960000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.202376220000000, 0.625000000000000, 0.770611960000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.297623780000000, 0.375000000000000, 0.020611960000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.297623780000000, 0.875000000000000, 0.020611960000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.297623780000000, 0.375000000000000, 0.520611960000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.297623780000000, 0.875000000000000, 0.520611960000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.394550350000000, 0.125000000000000, 0.444091270000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.394550350000000, 0.625000000000000, 0.444091270000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.394550350000000, 0.125000000000000, 0.944091270000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.394550350000000, 0.625000000000000, 0.944091270000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.411424660000000, 0.249690145000000, 0.167143305000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.411424660000000, 0.749690145000000, 0.167143305000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.411424660000000, 0.249690145000000, 0.667143305000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.411424660000000, 0.749690145000000, 0.667143305000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.605449650000000, 0.375000000000000, 0.055908730000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.605449650000000, 0.875000000000000, 0.055908730000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.605449650000000, 0.375000000000000, 0.555908730000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.605449650000000, 0.875000000000000, 0.555908730000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.105449650000000, 0.375000000000000, 0.194091270000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.105449650000000, 0.875000000000000, 0.194091270000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.105449650000000, 0.375000000000000, 0.694091270000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.105449650000000, 0.875000000000000, 0.694091270000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.894550350000000, 0.125000000000000, 0.305908730000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.894550350000000, 0.625000000000000, 0.305908730000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.894550350000000, 0.125000000000000, 0.805908730000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.894550350000000, 0.625000000000000, 0.805908730000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.088575340000000, 0.250309855000000, 0.417143305000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.088575340000000, 0.750309855000000, 0.417143305000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.088575340000000, 0.250309855000000, 0.917143305000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.088575340000000, 0.750309855000000, 0.917143305000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.411424660000000, 0.000309855000000, 0.167143305000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.411424660000000, 0.500309855000000, 0.167143305000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.411424660000000, 0.000309855000000, 0.667143305000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.411424660000000, 0.500309855000000, 0.667143305000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.588575340000000, 0.250309855000000, 0.332856695000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.588575340000000, 0.750309855000000, 0.332856695000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.588575340000000, 0.250309855000000, 0.832856695000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.588575340000000, 0.750309855000000, 0.832856695000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.911424660000000, 0.000309855000000, 0.082856695000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.911424660000000, 0.500309855000000, 0.082856695000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.911424660000000, 0.000309855000000, 0.582856695000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.911424660000000, 0.500309855000000, 0.582856695000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.911424660000000, 0.249690145000000, 0.082856695000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.911424660000000, 0.749690145000000, 0.082856695000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.911424660000000, 0.249690145000000, 0.582856695000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.911424660000000, 0.749690145000000, 0.582856695000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.797623780000000, 0.375000000000000, 0.229388040000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.797623780000000, 0.875000000000000, 0.229388040000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.797623780000000, 0.375000000000000, 0.729388040000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.797623780000000, 0.875000000000000, 0.729388040000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.088575340000000, 0.499690145000000, 0.417143305000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.088575340000000, 0.999690145000000, 0.417143305000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.088575340000000, 0.499690145000000, 0.917143305000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.088575340000000, 0.999690145000000, 0.917143305000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.588575340000000, 0.499690145000000, 0.332856695000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.588575340000000, 0.999690145000000, 0.332856695000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.588575340000000, 0.499690145000000, 0.832856695000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.588575340000000, 0.999690145000000, 0.832856695000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.702376220000000, 0.125000000000000, 0.479388040000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.702376220000000, 0.625000000000000, 0.479388040000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.702376220000000, 0.125000000000000, 0.979388040000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.702376220000000, 0.625000000000000, 0.979388040000000 ] mass: 35.453000 reduced_to: 93born_effective_charge:- # 1 (Cs) - [ 1.395064390000000, 0.000000000000000, 0.057509680000000 ] - [ 0.000000000000000, 1.315169990000000, 0.000000000000000 ] - [ 0.012642760000000, 0.000000000000000, 1.368048170000000 ]- # 2 (Cs) - [ 1.395064390000000, 0.000000000000000, -0.057509680000000 ] - [ 0.000000000000000, 1.315169990000000, 0.000000000000000 ] - [ -0.012642760000000, 0.000000000000000, 1.368048170000000 ]- # 3 (Cs) - [ 1.395064390000000, 0.000000000000000, -0.057509680000000 ] - [ 0.000000000000000, 1.315169990000000, 0.000000000000000 ] - [ -0.012642760000000, 0.000000000000000, 1.368048170000000 ]- # 4 (Cs) - [ 1.395064390000000, 0.000000000000000, 0.057509680000000 ] - [ 0.000000000000000, 1.315169990000000, 0.000000000000000 ] - [ 0.012642760000000, 0.000000000000000, 1.368048170000000 ]- # 5 (Ga) - [ 2.430456570000000, 0.000000000000000, 0.112629500000000 ] - [ 0.000000000000000, 2.363557100000000, 0.000000000000000 ] - [ -0.063973410000000, 0.000000000000000, 2.342221500000000 ]- # 6 (Ga) - [ 2.430456570000000, 0.000000000000000, -0.112629500000000 ] - [ 0.000000000000000, 2.363557100000000, 0.000000000000000 ] - [ 0.063973410000000, 0.000000000000000, 2.342221500000000 ]- # 7 (Ga) - [ 2.430456570000000, 0.000000000000000, 0.112629500000000 ] - [ 0.000000000000000, 2.363557100000000, 0.000000000000000 ] - [ -0.063973410000000, 0.000000000000000, 2.342221500000000 ]- # 8 (Ga) - [ 2.430456570000000, 0.000000000000000, -0.112629500000000 ] - [ 0.000000000000000, 2.363557100000000, 0.000000000000000 ] - [ 0.063973410000000, 0.000000000000000, 2.342221500000000 ]- # 9 (Cl) - 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