# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/17f7ab28-2aa5-4276-b793-5ccafe0fc34a/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 Cs3H5Pd / P4/mbm (127) / materials id 643006](https://mdr.nims.go.jp/datasets/f037b610-b6da-4dff-81c3-45bc4bc8ff61) ## 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: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.905188940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.905188940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.142489750000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.684412390000000, 0.184412390000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.315587610000000, 0.815587610000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.815587610000000, 0.684412390000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.184412390000000, 0.315587610000000, 0.500000000000000 ] mass: 132.905452 - symbol: H # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.106012940000000, 0.606012940000000, 0.813248000000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.893987060000000, 0.393987060000000, 0.813248000000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.393987060000000, 0.106012940000000, 0.813248000000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.606012940000000, 0.893987060000000, 0.813248000000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.893987060000000, 0.393987060000000, 0.186752000000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.106012940000000, 0.606012940000000, 0.186752000000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.606012940000000, 0.893987060000000, 0.186752000000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.393987060000000, 0.106012940000000, 0.186752000000000 ] mass: 1.007940 - symbol: Pd # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ 0.126499190290068, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.126499190290068, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.162800434465519 ] # c*unit_cell: lattice: - [ 7.905188940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.905188940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.142489750000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.684412390000000, 0.184412390000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.315587610000000, 0.815587610000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.815587610000000, 0.684412390000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.184412390000000, 0.315587610000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.106012940000000, 0.606012940000000, 0.813248000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.893987060000000, 0.393987060000000, 0.813248000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.393987060000000, 0.106012940000000, 0.813248000000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.606012940000000, 0.893987060000000, 0.813248000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.893987060000000, 0.393987060000000, 0.186752000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.106012940000000, 0.606012940000000, 0.186752000000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.606012940000000, 0.893987060000000, 0.186752000000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.393987060000000, 0.106012940000000, 0.186752000000000 ] mass: 1.007940 reduced_to: 16 - symbol: Pd # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 17 - symbol: Pd # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 18supercell: lattice: - [ 15.810377880000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.810377880000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.284979500000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 17 coordinates: [ 0.342206195000000, 0.092206195000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.842206195000000, 0.092206195000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.342206195000000, 0.592206195000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.842206195000000, 0.592206195000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.342206195000000, 0.092206195000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.842206195000000, 0.092206195000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 23 coordinates: [ 0.342206195000000, 0.592206195000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.842206195000000, 0.592206195000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 25 coordinates: [ 0.157793805000000, 0.407793805000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.657793805000000, 0.407793805000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.157793805000000, 0.907793805000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.657793805000000, 0.907793805000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.157793805000000, 0.407793805000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.657793805000000, 0.407793805000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 31 coordinates: [ 0.157793805000000, 0.907793805000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.657793805000000, 0.907793805000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 33 coordinates: [ 0.407793805000000, 0.342206195000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.907793805000000, 0.342206195000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.407793805000000, 0.842206195000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.907793805000000, 0.842206195000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 37 coordinates: [ 0.407793805000000, 0.342206195000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 38 coordinates: [ 0.907793805000000, 0.342206195000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 39 coordinates: [ 0.407793805000000, 0.842206195000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 40 coordinates: [ 0.907793805000000, 0.842206195000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 41 coordinates: [ 0.092206195000000, 0.157793805000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.592206195000000, 0.157793805000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 43 coordinates: [ 0.092206195000000, 0.657793805000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 44 coordinates: [ 0.592206195000000, 0.657793805000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 45 coordinates: [ 0.092206195000000, 0.157793805000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 46 coordinates: [ 0.592206195000000, 0.157793805000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 47 coordinates: [ 0.092206195000000, 0.657793805000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 48 coordinates: [ 0.592206195000000, 0.657793805000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 65 coordinates: [ 0.053006470000000, 0.303006470000000, 0.406624000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.553006470000000, 0.303006470000000, 0.406624000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.053006470000000, 0.803006470000000, 0.406624000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.553006470000000, 0.803006470000000, 0.406624000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.053006470000000, 0.303006470000000, 0.906624000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 70 coordinates: [ 0.553006470000000, 0.303006470000000, 0.906624000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 71 coordinates: [ 0.053006470000000, 0.803006470000000, 0.906624000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 72 coordinates: [ 0.553006470000000, 0.803006470000000, 0.906624000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 73 coordinates: [ 0.446993530000000, 0.196993530000000, 0.406624000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.946993530000000, 0.196993530000000, 0.406624000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.446993530000000, 0.696993530000000, 0.406624000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.946993530000000, 0.696993530000000, 0.406624000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.446993530000000, 0.196993530000000, 0.906624000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 78 coordinates: [ 0.946993530000000, 0.196993530000000, 0.906624000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 79 coordinates: [ 0.446993530000000, 0.696993530000000, 0.906624000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 80 coordinates: [ 0.946993530000000, 0.696993530000000, 0.906624000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 81 coordinates: [ 0.196993530000000, 0.053006470000000, 0.406624000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.696993530000000, 0.053006470000000, 0.406624000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.196993530000000, 0.553006470000000, 0.406624000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.696993530000000, 0.553006470000000, 0.406624000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.196993530000000, 0.053006470000000, 0.906624000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 86 coordinates: [ 0.696993530000000, 0.053006470000000, 0.906624000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 87 coordinates: [ 0.196993530000000, 0.553006470000000, 0.906624000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 88 coordinates: [ 0.696993530000000, 0.553006470000000, 0.906624000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 89 coordinates: [ 0.303006470000000, 0.446993530000000, 0.406624000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.803006470000000, 0.446993530000000, 0.406624000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.303006470000000, 0.946993530000000, 0.406624000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.803006470000000, 0.946993530000000, 0.406624000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.303006470000000, 0.446993530000000, 0.906624000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 94 coordinates: [ 0.803006470000000, 0.446993530000000, 0.906624000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 95 coordinates: [ 0.303006470000000, 0.946993530000000, 0.906624000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 96 coordinates: [ 0.803006470000000, 0.946993530000000, 0.906624000000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 97 coordinates: [ 0.446993530000000, 0.196993530000000, 0.093376000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 98 coordinates: [ 0.946993530000000, 0.196993530000000, 0.093376000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 99 coordinates: [ 0.446993530000000, 0.696993530000000, 0.093376000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 100 coordinates: [ 0.946993530000000, 0.696993530000000, 0.093376000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 101 coordinates: [ 0.446993530000000, 0.196993530000000, 0.593376000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 102 coordinates: [ 0.946993530000000, 0.196993530000000, 0.593376000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 103 coordinates: [ 0.446993530000000, 0.696993530000000, 0.593376000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 104 coordinates: [ 0.946993530000000, 0.696993530000000, 0.593376000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 105 coordinates: [ 0.053006470000000, 0.303006470000000, 0.093376000000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 106 coordinates: [ 0.553006470000000, 0.303006470000000, 0.093376000000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 107 coordinates: [ 0.053006470000000, 0.803006470000000, 0.093376000000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 108 coordinates: [ 0.553006470000000, 0.803006470000000, 0.093376000000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 109 coordinates: [ 0.053006470000000, 0.303006470000000, 0.593376000000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 110 coordinates: [ 0.553006470000000, 0.303006470000000, 0.593376000000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 111 coordinates: [ 0.053006470000000, 0.803006470000000, 0.593376000000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 112 coordinates: [ 0.553006470000000, 0.803006470000000, 0.593376000000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 113 coordinates: [ 0.303006470000000, 0.446993530000000, 0.093376000000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 114 coordinates: [ 0.803006470000000, 0.446993530000000, 0.093376000000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 115 coordinates: [ 0.303006470000000, 0.946993530000000, 0.093376000000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 116 coordinates: [ 0.803006470000000, 0.946993530000000, 0.093376000000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 117 coordinates: [ 0.303006470000000, 0.446993530000000, 0.593376000000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 118 coordinates: [ 0.803006470000000, 0.446993530000000, 0.593376000000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 119 coordinates: [ 0.303006470000000, 0.946993530000000, 0.593376000000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 120 coordinates: [ 0.803006470000000, 0.946993530000000, 0.593376000000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 121 coordinates: [ 0.196993530000000, 0.053006470000000, 0.093376000000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 122 coordinates: [ 0.696993530000000, 0.053006470000000, 0.093376000000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 123 coordinates: [ 0.196993530000000, 0.553006470000000, 0.093376000000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 124 coordinates: [ 0.696993530000000, 0.553006470000000, 0.093376000000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 125 coordinates: [ 0.196993530000000, 0.053006470000000, 0.593376000000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 126 coordinates: [ 0.696993530000000, 0.053006470000000, 0.593376000000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 127 coordinates: [ 0.196993530000000, 0.553006470000000, 0.593376000000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 128 coordinates: [ 0.696993530000000, 0.553006470000000, 0.593376000000000 ] mass: 1.007940 reduced_to: 121 - symbol: Pd # 129 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 130 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 131 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 132 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 133 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 134 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 135 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 136 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 137 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 138 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 139 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 140 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 141 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 142 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 143 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 144 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 137born_effective_charge:- # 1 (Cs) - [ 1.302927200000000, -0.041102060000000, 0.000000000000000 ] - [ 0.041102060000000, 1.302927200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.192093680000000 ]- # 2 (Cs) - [ 1.302927200000000, 0.041102060000000, 0.000000000000000 ] - 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