# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1ed39d0a-e47d-494b-8dc3-b021cfa0cef9/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 Cs3H5Pt / P4/mbm (127) / materials id 643005](https://mdr.nims.go.jp/datasets/8dd7a936-e44e-4acd-9175-97e448cbc1d2) ## 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: - [ 7.911083240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.911083240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.094129720000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.184161380000000, 0.684161380000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.815838620000000, 0.315838620000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.315838620000000, 0.184161380000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.684161380000000, 0.815838620000000, 0.500000000000000 ] mass: 132.905452 - symbol: H # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.606224950000000, 0.106224950000000, 0.811330780000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.393775050000000, 0.893775050000000, 0.811330780000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.893775050000000, 0.606224950000000, 0.811330780000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.106224950000000, 0.393775050000000, 0.811330780000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.393775050000000, 0.893775050000000, 0.188669220000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.606224950000000, 0.106224950000000, 0.188669220000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.106224950000000, 0.393775050000000, 0.188669220000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.893775050000000, 0.606224950000000, 0.188669220000000 ] mass: 1.007940 - symbol: Pt # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.126404939710886, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.126404939710886, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.164092339012436 ] # c*unit_cell: lattice: - [ 7.911083240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.911083240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.094129720000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.184161380000000, 0.684161380000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.815838620000000, 0.315838620000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.315838620000000, 0.184161380000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.684161380000000, 0.815838620000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.606224950000000, 0.106224950000000, 0.811330780000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.393775050000000, 0.893775050000000, 0.811330780000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.893775050000000, 0.606224950000000, 0.811330780000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.106224950000000, 0.393775050000000, 0.811330780000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.393775050000000, 0.893775050000000, 0.188669220000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.606224950000000, 0.106224950000000, 0.188669220000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.106224950000000, 0.393775050000000, 0.188669220000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.893775050000000, 0.606224950000000, 0.188669220000000 ] mass: 1.007940 reduced_to: 16 - symbol: Pt # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 18supercell: lattice: - [ 15.822166480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.822166480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.188259440000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 17 coordinates: [ 0.092080690000000, 0.342080690000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.592080690000000, 0.342080690000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.092080690000000, 0.842080690000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.592080690000000, 0.842080690000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.092080690000000, 0.342080690000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.592080690000000, 0.342080690000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 23 coordinates: [ 0.092080690000000, 0.842080690000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.592080690000000, 0.842080690000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 25 coordinates: [ 0.407919310000000, 0.157919310000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.907919310000000, 0.157919310000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.407919310000000, 0.657919310000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.907919310000000, 0.657919310000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.407919310000000, 0.157919310000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.907919310000000, 0.157919310000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 31 coordinates: [ 0.407919310000000, 0.657919310000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.907919310000000, 0.657919310000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 33 coordinates: [ 0.157919310000000, 0.092080690000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.657919310000000, 0.092080690000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.157919310000000, 0.592080690000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.657919310000000, 0.592080690000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 37 coordinates: [ 0.157919310000000, 0.092080690000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 38 coordinates: [ 0.657919310000000, 0.092080690000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 39 coordinates: [ 0.157919310000000, 0.592080690000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 40 coordinates: [ 0.657919310000000, 0.592080690000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 41 coordinates: [ 0.342080690000000, 0.407919310000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.842080690000000, 0.407919310000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 43 coordinates: [ 0.342080690000000, 0.907919310000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 44 coordinates: [ 0.842080690000000, 0.907919310000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 45 coordinates: [ 0.342080690000000, 0.407919310000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 46 coordinates: [ 0.842080690000000, 0.407919310000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 47 coordinates: [ 0.342080690000000, 0.907919310000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 48 coordinates: [ 0.842080690000000, 0.907919310000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 65 coordinates: [ 0.303112475000000, 0.053112475000000, 0.405665390000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.803112475000000, 0.053112475000000, 0.405665390000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.303112475000000, 0.553112475000000, 0.405665390000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.803112475000000, 0.553112475000000, 0.405665390000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.303112475000000, 0.053112475000000, 0.905665390000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 70 coordinates: [ 0.803112475000000, 0.053112475000000, 0.905665390000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 71 coordinates: [ 0.303112475000000, 0.553112475000000, 0.905665390000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 72 coordinates: [ 0.803112475000000, 0.553112475000000, 0.905665390000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 73 coordinates: [ 0.196887525000000, 0.446887525000000, 0.405665390000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.696887525000000, 0.446887525000000, 0.405665390000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.196887525000000, 0.946887525000000, 0.405665390000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.696887525000000, 0.946887525000000, 0.405665390000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.196887525000000, 0.446887525000000, 0.905665390000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 78 coordinates: [ 0.696887525000000, 0.446887525000000, 0.905665390000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 79 coordinates: [ 0.196887525000000, 0.946887525000000, 0.905665390000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 80 coordinates: [ 0.696887525000000, 0.946887525000000, 0.905665390000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 81 coordinates: [ 0.446887525000000, 0.303112475000000, 0.405665390000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.946887525000000, 0.303112475000000, 0.405665390000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.446887525000000, 0.803112475000000, 0.405665390000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.946887525000000, 0.803112475000000, 0.405665390000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.446887525000000, 0.303112475000000, 0.905665390000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 86 coordinates: [ 0.946887525000000, 0.303112475000000, 0.905665390000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 87 coordinates: [ 0.446887525000000, 0.803112475000000, 0.905665390000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 88 coordinates: [ 0.946887525000000, 0.803112475000000, 0.905665390000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 89 coordinates: [ 0.053112475000000, 0.196887525000000, 0.405665390000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.553112475000000, 0.196887525000000, 0.405665390000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.053112475000000, 0.696887525000000, 0.405665390000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.553112475000000, 0.696887525000000, 0.405665390000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.053112475000000, 0.196887525000000, 0.905665390000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 94 coordinates: [ 0.553112475000000, 0.196887525000000, 0.905665390000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 95 coordinates: [ 0.053112475000000, 0.696887525000000, 0.905665390000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 96 coordinates: [ 0.553112475000000, 0.696887525000000, 0.905665390000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 97 coordinates: [ 0.196887525000000, 0.446887525000000, 0.094334610000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 98 coordinates: [ 0.696887525000000, 0.446887525000000, 0.094334610000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 99 coordinates: [ 0.196887525000000, 0.946887525000000, 0.094334610000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 100 coordinates: [ 0.696887525000000, 0.946887525000000, 0.094334610000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 101 coordinates: [ 0.196887525000000, 0.446887525000000, 0.594334610000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 102 coordinates: [ 0.696887525000000, 0.446887525000000, 0.594334610000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 103 coordinates: [ 0.196887525000000, 0.946887525000000, 0.594334610000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 104 coordinates: [ 0.696887525000000, 0.946887525000000, 0.594334610000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 105 coordinates: [ 0.303112475000000, 0.053112475000000, 0.094334610000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 106 coordinates: [ 0.803112475000000, 0.053112475000000, 0.094334610000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 107 coordinates: [ 0.303112475000000, 0.553112475000000, 0.094334610000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 108 coordinates: [ 0.803112475000000, 0.553112475000000, 0.094334610000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 109 coordinates: [ 0.303112475000000, 0.053112475000000, 0.594334610000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 110 coordinates: [ 0.803112475000000, 0.053112475000000, 0.594334610000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 111 coordinates: [ 0.303112475000000, 0.553112475000000, 0.594334610000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 112 coordinates: [ 0.803112475000000, 0.553112475000000, 0.594334610000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 113 coordinates: [ 0.053112475000000, 0.196887525000000, 0.094334610000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 114 coordinates: [ 0.553112475000000, 0.196887525000000, 0.094334610000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 115 coordinates: [ 0.053112475000000, 0.696887525000000, 0.094334610000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 116 coordinates: [ 0.553112475000000, 0.696887525000000, 0.094334610000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 117 coordinates: [ 0.053112475000000, 0.196887525000000, 0.594334610000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 118 coordinates: [ 0.553112475000000, 0.196887525000000, 0.594334610000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 119 coordinates: [ 0.053112475000000, 0.696887525000000, 0.594334610000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 120 coordinates: [ 0.553112475000000, 0.696887525000000, 0.594334610000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 121 coordinates: [ 0.446887525000000, 0.303112475000000, 0.094334610000000 ] mass: 1.007940 reduced_to: 121 - 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