# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d4068c1f-d6fb-41de-b78a-97603ab0e90f/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 Cs3Cu2I5 / Pnma (62) / materials id 23481](https://mdr.nims.go.jp/datasets/ce8b06dc-b818-4d4f-83e5-3d8a6a4a198f) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.019406890000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.504626170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.095232420000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.233371860000000, 0.250000000000000, 0.124468550000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.787964500000000, 0.750000000000000, 0.047749110000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.287964500000000, 0.750000000000000, 0.452250890000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.212035500000000, 0.250000000000000, 0.952250890000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.712035500000000, 0.250000000000000, 0.547749110000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.766628140000000, 0.750000000000000, 0.875531450000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.266628140000000, 0.750000000000000, 0.624468550000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.733371860000000, 0.250000000000000, 0.375531450000000 ] mass: 63.546000 - symbol: I # 9 coordinates: [ 0.839655730000000, 0.750000000000000, 0.707329800000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.339655730000000, 0.750000000000000, 0.792670200000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.160344270000000, 0.250000000000000, 0.292670200000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.660344270000000, 0.250000000000000, 0.207329800000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.461940260000000, 0.250000000000000, 0.511224660000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.705258460000000, 0.750000000000000, 0.217140170000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.961940260000000, 0.250000000000000, 0.988775340000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.538059740000000, 0.750000000000000, 0.488775340000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.038059740000000, 0.750000000000000, 0.011224660000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.794741540000000, 0.250000000000000, 0.717140170000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.294741540000000, 0.250000000000000, 0.782859830000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.205258460000000, 0.750000000000000, 0.282859830000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.194888700000000, 0.559894050000000, 0.547622540000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.694888700000000, 0.940105950000000, 0.952377460000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.805111300000000, 0.059894050000000, 0.452377460000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.305111300000000, 0.440105950000000, 0.047622540000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.805111300000000, 0.440105950000000, 0.452377460000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.305111300000000, 0.059894050000000, 0.047622540000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.194888700000000, 0.940105950000000, 0.547622540000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.694888700000000, 0.559894050000000, 0.952377460000000 ] mass: 126.904470 - symbol: Cs # 29 coordinates: [ 0.052221100000000, 0.988520330000000, 0.823304590000000 ] mass: 132.905452 - symbol: Cs # 30 coordinates: [ 0.552221100000000, 0.511479670000000, 0.676695410000000 ] mass: 132.905452 - symbol: Cs # 31 coordinates: [ 0.947778900000000, 0.488520330000000, 0.176695410000000 ] mass: 132.905452 - symbol: Cs # 32 coordinates: [ 0.447778900000000, 0.011479670000000, 0.323304590000000 ] mass: 132.905452 - symbol: Cs # 33 coordinates: [ 0.947778900000000, 0.011479670000000, 0.176695410000000 ] mass: 132.905452 - symbol: Cs # 34 coordinates: [ 0.447778900000000, 0.488520330000000, 0.323304590000000 ] mass: 132.905452 - symbol: Cs # 35 coordinates: [ 0.052221100000000, 0.511479670000000, 0.823304590000000 ] mass: 132.905452 - symbol: Cs # 36 coordinates: [ 0.552221100000000, 0.988520330000000, 0.676695410000000 ] mass: 132.905452 - symbol: Cs # 37 coordinates: [ 0.412215620000000, 0.750000000000000, 0.049024360000000 ] mass: 132.905452 - symbol: Cs # 38 coordinates: [ 0.912215620000000, 0.750000000000000, 0.450975640000000 ] mass: 132.905452 - symbol: Cs # 39 coordinates: [ 0.587784380000000, 0.250000000000000, 0.950975640000000 ] mass: 132.905452 - symbol: Cs # 40 coordinates: [ 0.087784380000000, 0.250000000000000, 0.549024360000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.099806306997879, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.086921555313779, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.070945974511288 ] # c*unit_cell: lattice: - [ 10.019406890000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.504626170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.095232420000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.233371860000000, 0.250000000000000, 0.124468550000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.787964500000000, 0.750000000000000, 0.047749110000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.287964500000000, 0.750000000000000, 0.452250890000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.212035500000000, 0.250000000000000, 0.952250890000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.712035500000000, 0.250000000000000, 0.547749110000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.766628140000000, 0.750000000000000, 0.875531450000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.266628140000000, 0.750000000000000, 0.624468550000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.733371860000000, 0.250000000000000, 0.375531450000000 ] mass: 63.546000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.839655730000000, 0.750000000000000, 0.707329800000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.339655730000000, 0.750000000000000, 0.792670200000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.160344270000000, 0.250000000000000, 0.292670200000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.660344270000000, 0.250000000000000, 0.207329800000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.461940260000000, 0.250000000000000, 0.511224660000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.705258460000000, 0.750000000000000, 0.217140170000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.961940260000000, 0.250000000000000, 0.988775340000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.538059740000000, 0.750000000000000, 0.488775340000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.038059740000000, 0.750000000000000, 0.011224660000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.794741540000000, 0.250000000000000, 0.717140170000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.294741540000000, 0.250000000000000, 0.782859830000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.205258460000000, 0.750000000000000, 0.282859830000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.194888700000000, 0.559894050000000, 0.547622540000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.694888700000000, 0.940105950000000, 0.952377460000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.805111300000000, 0.059894050000000, 0.452377460000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.305111300000000, 0.440105950000000, 0.047622540000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.805111300000000, 0.440105950000000, 0.452377460000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.305111300000000, 0.059894050000000, 0.047622540000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.194888700000000, 0.940105950000000, 0.547622540000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.694888700000000, 0.559894050000000, 0.952377460000000 ] mass: 126.904470 reduced_to: 28 - symbol: Cs # 29 coordinates: [ 0.052221100000000, 0.988520330000000, 0.823304590000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.552221100000000, 0.511479670000000, 0.676695410000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.947778900000000, 0.488520330000000, 0.176695410000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 32 coordinates: [ 0.447778900000000, 0.011479670000000, 0.323304590000000 ] mass: 132.905452 reduced_to: 32 - symbol: Cs # 33 coordinates: [ 0.947778900000000, 0.011479670000000, 0.176695410000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.447778900000000, 0.488520330000000, 0.323304590000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 35 coordinates: [ 0.052221100000000, 0.511479670000000, 0.823304590000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 36 coordinates: [ 0.552221100000000, 0.988520330000000, 0.676695410000000 ] mass: 132.905452 reduced_to: 36 - symbol: Cs # 37 coordinates: [ 0.412215620000000, 0.750000000000000, 0.049024360000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.912215620000000, 0.750000000000000, 0.450975640000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 39 coordinates: [ 0.587784380000000, 0.250000000000000, 0.950975640000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 40 coordinates: [ 0.087784380000000, 0.250000000000000, 0.549024360000000 ] mass: 132.905452 reduced_to: 40supercell: lattice: - [ 20.038813780000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.504626170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.095232420000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.116685930000000, 0.250000000000000, 0.124468550000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.616685930000000, 0.250000000000000, 0.124468550000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.393982250000000, 0.750000000000000, 0.047749110000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.893982250000000, 0.750000000000000, 0.047749110000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 5 coordinates: [ 0.143982250000000, 0.750000000000000, 0.452250890000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.643982250000000, 0.750000000000000, 0.452250890000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.106017750000000, 0.250000000000000, 0.952250890000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.606017750000000, 0.250000000000000, 0.952250890000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.356017750000000, 0.250000000000000, 0.547749110000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.856017750000000, 0.250000000000000, 0.547749110000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.383314070000000, 0.750000000000000, 0.875531450000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.883314070000000, 0.750000000000000, 0.875531450000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.133314070000000, 0.750000000000000, 0.624468550000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.633314070000000, 0.750000000000000, 0.624468550000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.366685930000000, 0.250000000000000, 0.375531450000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.866685930000000, 0.250000000000000, 0.375531450000000 ] mass: 63.546000 reduced_to: 15 - symbol: I # 17 coordinates: [ 0.419827865000000, 0.750000000000000, 0.707329800000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.919827865000000, 0.750000000000000, 0.707329800000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 19 coordinates: [ 0.169827865000000, 0.750000000000000, 0.792670200000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.669827865000000, 0.750000000000000, 0.792670200000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 21 coordinates: [ 0.080172135000000, 0.250000000000000, 0.292670200000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.580172135000000, 0.250000000000000, 0.292670200000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 23 coordinates: [ 0.330172135000000, 0.250000000000000, 0.207329800000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.830172135000000, 0.250000000000000, 0.207329800000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 25 coordinates: [ 0.230970130000000, 0.250000000000000, 0.511224660000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.730970130000000, 0.250000000000000, 0.511224660000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.352629230000000, 0.750000000000000, 0.217140170000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.852629230000000, 0.750000000000000, 0.217140170000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 29 coordinates: [ 0.480970130000000, 0.250000000000000, 0.988775340000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.980970130000000, 0.250000000000000, 0.988775340000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.269029870000000, 0.750000000000000, 0.488775340000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.769029870000000, 0.750000000000000, 0.488775340000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 33 coordinates: [ 0.019029870000000, 0.750000000000000, 0.011224660000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.519029870000000, 0.750000000000000, 0.011224660000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.397370770000000, 0.250000000000000, 0.717140170000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.897370770000000, 0.250000000000000, 0.717140170000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 37 coordinates: [ 0.147370770000000, 0.250000000000000, 0.782859830000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.647370770000000, 0.250000000000000, 0.782859830000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.102629230000000, 0.750000000000000, 0.282859830000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.602629230000000, 0.750000000000000, 0.282859830000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 41 coordinates: [ 0.097444350000000, 0.559894050000000, 0.547622540000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.597444350000000, 0.559894050000000, 0.547622540000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.347444350000000, 0.940105950000000, 0.952377460000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.847444350000000, 0.940105950000000, 0.952377460000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 45 coordinates: [ 0.402555650000000, 0.059894050000000, 0.452377460000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.902555650000000, 0.059894050000000, 0.452377460000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.152555650000000, 0.440105950000000, 0.047622540000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.652555650000000, 0.440105950000000, 0.047622540000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 49 coordinates: [ 0.402555650000000, 0.440105950000000, 0.452377460000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.902555650000000, 0.440105950000000, 0.452377460000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.152555650000000, 0.059894050000000, 0.047622540000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.652555650000000, 0.059894050000000, 0.047622540000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 53 coordinates: [ 0.097444350000000, 0.940105950000000, 0.547622540000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.597444350000000, 0.940105950000000, 0.547622540000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.347444350000000, 0.559894050000000, 0.952377460000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.847444350000000, 0.559894050000000, 0.952377460000000 ] mass: 126.904470 reduced_to: 55 - symbol: Cs # 57 coordinates: [ 0.026110550000000, 0.988520330000000, 0.823304590000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 58 coordinates: [ 0.526110550000000, 0.988520330000000, 0.823304590000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 59 coordinates: [ 0.276110550000000, 0.511479670000000, 0.676695410000000 ] mass: 132.905452 reduced_to: 59 - symbol: Cs # 60 coordinates: [ 0.776110550000000, 0.511479670000000, 0.676695410000000 ] mass: 132.905452 reduced_to: 59 - symbol: Cs # 61 coordinates: [ 0.473889450000000, 0.488520330000000, 0.176695410000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 62 coordinates: [ 0.973889450000000, 0.488520330000000, 0.176695410000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 63 coordinates: [ 0.223889450000000, 0.011479670000000, 0.323304590000000 ] mass: 132.905452 reduced_to: 63 - symbol: Cs # 64 coordinates: [ 0.723889450000000, 0.011479670000000, 0.323304590000000 ] mass: 132.905452 reduced_to: 63 - symbol: Cs # 65 coordinates: [ 0.473889450000000, 0.011479670000000, 0.176695410000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 66 coordinates: [ 0.973889450000000, 0.011479670000000, 0.176695410000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 67 coordinates: [ 0.223889450000000, 0.488520330000000, 0.323304590000000 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 68 coordinates: [ 0.723889450000000, 0.488520330000000, 0.323304590000000 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 69 coordinates: [ 0.026110550000000, 0.511479670000000, 0.823304590000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 70 coordinates: [ 0.526110550000000, 0.511479670000000, 0.823304590000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 71 coordinates: [ 0.276110550000000, 0.988520330000000, 0.676695410000000 ] mass: 132.905452 reduced_to: 71 - symbol: Cs # 72 coordinates: [ 0.776110550000000, 0.988520330000000, 0.676695410000000 ] mass: 132.905452 reduced_to: 71 - symbol: Cs # 73 coordinates: [ 0.206107810000000, 0.750000000000000, 0.049024360000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.706107810000000, 0.750000000000000, 0.049024360000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.456107810000000, 0.750000000000000, 0.450975640000000 ] mass: 132.905452 reduced_to: 75 - symbol: Cs # 76 coordinates: [ 0.956107810000000, 0.750000000000000, 0.450975640000000 ] mass: 132.905452 reduced_to: 75 - symbol: Cs # 77 coordinates: [ 0.293892190000000, 0.250000000000000, 0.950975640000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 78 coordinates: [ 0.793892190000000, 0.250000000000000, 0.950975640000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 79 coordinates: [ 0.043892190000000, 0.250000000000000, 0.549024360000000 ] mass: 132.905452 reduced_to: 79 - 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