# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba188218-d304-4941-b0bc-87fdffb823cb/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 CuMo3Cl7 / Pn-3 (201) / materials id 568397](https://mdr.nims.go.jp/datasets/8e93a4fa-0349-4850-8b1c-6ddb38d6a058) ## 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: "Pn-3" number: 201 Hall_symbol: "P 2 2 3 -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.769593520000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.769593520000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.769593520000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.190544040000000, 0.190544040000000, 0.190544040000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.309455960000000, 0.690544040000000, 0.690544040000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.690544040000000, 0.309455960000000, 0.690544040000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.190544040000000, 0.809455960000000, 0.809455960000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.309455960000000, 0.309455960000000, 0.309455960000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.690544040000000, 0.690544040000000, 0.309455960000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.809455960000000, 0.809455960000000, 0.190544040000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.809455960000000, 0.190544040000000, 0.809455960000000 ] mass: 63.546000 - symbol: Mo # 9 coordinates: [ 0.612357880000000, 0.775653410000000, 0.718125620000000 ] mass: 95.960000 - symbol: Mo # 10 coordinates: [ 0.387642120000000, 0.224346590000000, 0.718125620000000 ] mass: 95.960000 - symbol: Mo # 11 coordinates: [ 0.718125620000000, 0.612357880000000, 0.775653410000000 ] mass: 95.960000 - symbol: Mo # 12 coordinates: [ 0.781874380000000, 0.112357880000000, 0.275653410000000 ] mass: 95.960000 - symbol: Mo # 13 coordinates: [ 0.887642120000000, 0.275653410000000, 0.218125620000000 ] mass: 95.960000 - symbol: Mo # 14 coordinates: [ 0.724346590000000, 0.781874380000000, 0.887642120000000 ] mass: 95.960000 - symbol: Mo # 15 coordinates: [ 0.224346590000000, 0.718125620000000, 0.387642120000000 ] mass: 95.960000 - symbol: Mo # 16 coordinates: [ 0.718125620000000, 0.387642120000000, 0.224346590000000 ] mass: 95.960000 - symbol: Mo # 17 coordinates: [ 0.724346590000000, 0.218125620000000, 0.112357880000000 ] mass: 95.960000 - symbol: Mo # 18 coordinates: [ 0.218125620000000, 0.887642120000000, 0.275653410000000 ] mass: 95.960000 - symbol: Mo # 19 coordinates: [ 0.775653410000000, 0.281874380000000, 0.387642120000000 ] mass: 95.960000 - symbol: Mo # 20 coordinates: [ 0.112357880000000, 0.724346590000000, 0.218125620000000 ] mass: 95.960000 - symbol: Mo # 21 coordinates: [ 0.275653410000000, 0.218125620000000, 0.887642120000000 ] mass: 95.960000 - symbol: Mo # 22 coordinates: [ 0.281874380000000, 0.387642120000000, 0.775653410000000 ] mass: 95.960000 - symbol: Mo # 23 coordinates: [ 0.218125620000000, 0.112357880000000, 0.724346590000000 ] mass: 95.960000 - symbol: Mo # 24 coordinates: [ 0.887642120000000, 0.724346590000000, 0.781874380000000 ] mass: 95.960000 - symbol: Mo # 25 coordinates: [ 0.275653410000000, 0.781874380000000, 0.112357880000000 ] mass: 95.960000 - symbol: Mo # 26 coordinates: [ 0.112357880000000, 0.275653410000000, 0.781874380000000 ] mass: 95.960000 - symbol: Mo # 27 coordinates: [ 0.781874380000000, 0.887642120000000, 0.724346590000000 ] mass: 95.960000 - symbol: Mo # 28 coordinates: [ 0.224346590000000, 0.281874380000000, 0.612357880000000 ] mass: 95.960000 - symbol: Mo # 29 coordinates: [ 0.281874380000000, 0.612357880000000, 0.224346590000000 ] mass: 95.960000 - symbol: Mo # 30 coordinates: [ 0.775653410000000, 0.718125620000000, 0.612357880000000 ] mass: 95.960000 - symbol: Mo # 31 coordinates: [ 0.387642120000000, 0.775653410000000, 0.281874380000000 ] mass: 95.960000 - symbol: Mo # 32 coordinates: [ 0.612357880000000, 0.224346590000000, 0.281874380000000 ] mass: 95.960000 - symbol: Cl # 33 coordinates: [ 0.433644190000000, 0.675226540000000, 0.125320200000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.175226540000000, 0.374679800000000, 0.933644190000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.886044080000000, 0.113955920000000, 0.113955920000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.324773460000000, 0.874679800000000, 0.433644190000000 ] mass: 35.453000 - symbol: Cl # 37 coordinates: [ 0.874679800000000, 0.433644190000000, 0.324773460000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.113955920000000, 0.886044080000000, 0.113955920000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.069603280000000, 0.312965980000000, 0.170649350000000 ] mass: 35.453000 - symbol: Cl # 40 coordinates: [ 0.430396720000000, 0.187034020000000, 0.329350650000000 ] mass: 35.453000 - symbol: Cl # 41 coordinates: [ 0.933644190000000, 0.824773460000000, 0.625320200000000 ] mass: 35.453000 - symbol: Cl # 42 coordinates: [ 0.312965980000000, 0.829350650000000, 0.930396720000000 ] mass: 35.453000 - symbol: Cl # 43 coordinates: [ 0.312965980000000, 0.170649350000000, 0.069603280000000 ] mass: 35.453000 - symbol: Cl # 44 coordinates: [ 0.113955920000000, 0.113955920000000, 0.886044080000000 ] mass: 35.453000 - symbol: Cl # 45 coordinates: [ 0.675226540000000, 0.874679800000000, 0.566355810000000 ] mass: 35.453000 - symbol: Cl # 46 coordinates: [ 0.930396720000000, 0.687034020000000, 0.170649350000000 ] mass: 35.453000 - symbol: Cl # 47 coordinates: [ 0.613955920000000, 0.613955920000000, 0.613955920000000 ] mass: 35.453000 - symbol: Cl # 48 coordinates: [ 0.125320200000000, 0.566355810000000, 0.324773460000000 ] mass: 35.453000 - symbol: Cl # 49 coordinates: [ 0.069603280000000, 0.687034020000000, 0.829350650000000 ] mass: 35.453000 - symbol: Cl # 50 coordinates: [ 0.874679800000000, 0.566355810000000, 0.675226540000000 ] mass: 35.453000 - symbol: Cl # 51 coordinates: [ 0.566355810000000, 0.324773460000000, 0.125320200000000 ] mass: 35.453000 - symbol: Cl # 52 coordinates: [ 0.329350650000000, 0.430396720000000, 0.187034020000000 ] mass: 35.453000 - symbol: Cl # 53 coordinates: [ 0.824773460000000, 0.374679800000000, 0.066355810000000 ] mass: 35.453000 - symbol: Cl # 54 coordinates: [ 0.175226540000000, 0.625320200000000, 0.066355810000000 ] mass: 35.453000 - symbol: Cl # 55 coordinates: [ 0.374679800000000, 0.933644190000000, 0.175226540000000 ] mass: 35.453000 - symbol: Cl # 56 coordinates: [ 0.386044080000000, 0.386044080000000, 0.613955920000000 ] mass: 35.453000 - symbol: Cl # 57 coordinates: [ 0.125320200000000, 0.433644190000000, 0.675226540000000 ] mass: 35.453000 - symbol: Cl # 58 coordinates: [ 0.812965980000000, 0.670649350000000, 0.430396720000000 ] mass: 35.453000 - symbol: Cl # 59 coordinates: [ 0.430396720000000, 0.812965980000000, 0.670649350000000 ] mass: 35.453000 - symbol: Cl # 60 coordinates: [ 0.386044080000000, 0.613955920000000, 0.386044080000000 ] mass: 35.453000 - symbol: Cl # 61 coordinates: [ 0.569603280000000, 0.187034020000000, 0.670649350000000 ] mass: 35.453000 - symbol: Cl # 62 coordinates: [ 0.933644190000000, 0.175226540000000, 0.374679800000000 ] mass: 35.453000 - symbol: Cl # 63 coordinates: [ 0.433644190000000, 0.324773460000000, 0.874679800000000 ] mass: 35.453000 - symbol: Cl # 64 coordinates: [ 0.374679800000000, 0.066355810000000, 0.824773460000000 ] mass: 35.453000 - symbol: Cl # 65 coordinates: [ 0.625320200000000, 0.933644190000000, 0.824773460000000 ] mass: 35.453000 - symbol: Cl # 66 coordinates: [ 0.170649350000000, 0.069603280000000, 0.312965980000000 ] mass: 35.453000 - symbol: Cl # 67 coordinates: [ 0.569603280000000, 0.812965980000000, 0.329350650000000 ] mass: 35.453000 - symbol: Cl # 68 coordinates: [ 0.824773460000000, 0.625320200000000, 0.933644190000000 ] mass: 35.453000 - symbol: Cl # 69 coordinates: [ 0.930396720000000, 0.312965980000000, 0.829350650000000 ] mass: 35.453000 - symbol: Cl # 70 coordinates: [ 0.687034020000000, 0.170649350000000, 0.930396720000000 ] mass: 35.453000 - symbol: Cl # 71 coordinates: [ 0.066355810000000, 0.824773460000000, 0.374679800000000 ] mass: 35.453000 - symbol: Cl # 72 coordinates: [ 0.324773460000000, 0.125320200000000, 0.566355810000000 ] mass: 35.453000 - symbol: Cl # 73 coordinates: [ 0.675226540000000, 0.125320200000000, 0.433644190000000 ] mass: 35.453000 - symbol: Cl # 74 coordinates: [ 0.613955920000000, 0.386044080000000, 0.386044080000000 ] mass: 35.453000 - symbol: Cl # 75 coordinates: [ 0.886044080000000, 0.886044080000000, 0.886044080000000 ] mass: 35.453000 - symbol: Cl # 76 coordinates: [ 0.812965980000000, 0.329350650000000, 0.569603280000000 ] mass: 35.453000 - symbol: Cl # 77 coordinates: [ 0.170649350000000, 0.930396720000000, 0.687034020000000 ] mass: 35.453000 - symbol: Cl # 78 coordinates: [ 0.187034020000000, 0.670649350000000, 0.569603280000000 ] mass: 35.453000 - symbol: Cl # 79 coordinates: [ 0.670649350000000, 0.430396720000000, 0.812965980000000 ] mass: 35.453000 - symbol: Cl # 80 coordinates: [ 0.329350650000000, 0.569603280000000, 0.812965980000000 ] mass: 35.453000 - symbol: Cl # 81 coordinates: [ 0.670649350000000, 0.569603280000000, 0.187034020000000 ] mass: 35.453000 - symbol: Cl # 82 coordinates: [ 0.829350650000000, 0.930396720000000, 0.312965980000000 ] mass: 35.453000 - symbol: Cl # 83 coordinates: [ 0.187034020000000, 0.329350650000000, 0.430396720000000 ] mass: 35.453000 - symbol: Cl # 84 coordinates: [ 0.687034020000000, 0.829350650000000, 0.069603280000000 ] mass: 35.453000 - symbol: Cl # 85 coordinates: [ 0.066355810000000, 0.175226540000000, 0.625320200000000 ] mass: 35.453000 - symbol: Cl # 86 coordinates: [ 0.829350650000000, 0.069603280000000, 0.687034020000000 ] mass: 35.453000 - symbol: Cl # 87 coordinates: [ 0.625320200000000, 0.066355810000000, 0.175226540000000 ] mass: 35.453000 - symbol: Cl # 88 coordinates: [ 0.566355810000000, 0.675226540000000, 0.874679800000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.078311028337259, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.078311028337259, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.078311028337259 ] # c*unit_cell: lattice: - [ 12.769593520000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.769593520000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.769593520000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.190544040000000, 0.190544040000000, 0.190544040000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.309455960000000, 0.690544040000000, 0.690544040000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.690544040000000, 0.309455960000000, 0.690544040000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.190544040000000, 0.809455960000000, 0.809455960000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.309455960000000, 0.309455960000000, 0.309455960000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.690544040000000, 0.690544040000000, 0.309455960000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.809455960000000, 0.809455960000000, 0.190544040000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.809455960000000, 0.190544040000000, 0.809455960000000 ] mass: 63.546000 reduced_to: 8 - symbol: Mo # 9 coordinates: [ 0.612357880000000, 0.775653410000000, 0.718125620000000 ] mass: 95.960000 reduced_to: 9 - symbol: Mo # 10 coordinates: [ 0.387642120000000, 0.224346590000000, 0.718125620000000 ] mass: 95.960000 reduced_to: 10 - symbol: Mo # 11 coordinates: [ 0.718125620000000, 0.612357880000000, 0.775653410000000 ] mass: 95.960000 reduced_to: 11 - symbol: Mo # 12 coordinates: [ 0.781874380000000, 0.112357880000000, 0.275653410000000 ] mass: 95.960000 reduced_to: 12 - symbol: Mo # 13 coordinates: [ 0.887642120000000, 0.275653410000000, 0.218125620000000 ] mass: 95.960000 reduced_to: 13 - symbol: Mo # 14 coordinates: [ 0.724346590000000, 0.781874380000000, 0.887642120000000 ] mass: 95.960000 reduced_to: 14 - symbol: Mo # 15 coordinates: [ 0.224346590000000, 0.718125620000000, 0.387642120000000 ] mass: 95.960000 reduced_to: 15 - symbol: Mo # 16 coordinates: [ 0.718125620000000, 0.387642120000000, 0.224346590000000 ] mass: 95.960000 reduced_to: 16 - symbol: Mo # 17 coordinates: [ 0.724346590000000, 0.218125620000000, 0.112357880000000 ] mass: 95.960000 reduced_to: 17 - symbol: Mo # 18 coordinates: [ 0.218125620000000, 0.887642120000000, 0.275653410000000 ] mass: 95.960000 reduced_to: 18 - symbol: Mo # 19 coordinates: [ 0.775653410000000, 0.281874380000000, 0.387642120000000 ] mass: 95.960000 reduced_to: 19 - symbol: Mo # 20 coordinates: [ 0.112357880000000, 0.724346590000000, 0.218125620000000 ] mass: 95.960000 reduced_to: 20 - symbol: Mo # 21 coordinates: [ 0.275653410000000, 0.218125620000000, 0.887642120000000 ] mass: 95.960000 reduced_to: 21 - symbol: Mo # 22 coordinates: [ 0.281874380000000, 0.387642120000000, 0.775653410000000 ] mass: 95.960000 reduced_to: 22 - symbol: Mo # 23 coordinates: [ 0.218125620000000, 0.112357880000000, 0.724346590000000 ] mass: 95.960000 reduced_to: 23 - symbol: Mo # 24 coordinates: [ 0.887642120000000, 0.724346590000000, 0.781874380000000 ] mass: 95.960000 reduced_to: 24 - symbol: Mo # 25 coordinates: [ 0.275653410000000, 0.781874380000000, 0.112357880000000 ] mass: 95.960000 reduced_to: 25 - symbol: Mo # 26 coordinates: [ 0.112357880000000, 0.275653410000000, 0.781874380000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 27 coordinates: [ 0.781874380000000, 0.887642120000000, 0.724346590000000 ] mass: 95.960000 reduced_to: 27 - symbol: Mo # 28 coordinates: [ 0.224346590000000, 0.281874380000000, 0.612357880000000 ] mass: 95.960000 reduced_to: 28 - symbol: Mo # 29 coordinates: [ 0.281874380000000, 0.612357880000000, 0.224346590000000 ] mass: 95.960000 reduced_to: 29 - symbol: Mo # 30 coordinates: [ 0.775653410000000, 0.718125620000000, 0.612357880000000 ] mass: 95.960000 reduced_to: 30 - symbol: Mo # 31 coordinates: [ 0.387642120000000, 0.775653410000000, 0.281874380000000 ] mass: 95.960000 reduced_to: 31 - symbol: Mo # 32 coordinates: [ 0.612357880000000, 0.224346590000000, 0.281874380000000 ] mass: 95.960000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.433644190000000, 0.675226540000000, 0.125320200000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.175226540000000, 0.374679800000000, 0.933644190000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.886044080000000, 0.113955920000000, 0.113955920000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.324773460000000, 0.874679800000000, 0.433644190000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.874679800000000, 0.433644190000000, 0.324773460000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.113955920000000, 0.886044080000000, 0.113955920000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.069603280000000, 0.312965980000000, 0.170649350000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.430396720000000, 0.187034020000000, 0.329350650000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.933644190000000, 0.824773460000000, 0.625320200000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.312965980000000, 0.829350650000000, 0.930396720000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.312965980000000, 0.170649350000000, 0.069603280000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.113955920000000, 0.113955920000000, 0.886044080000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.675226540000000, 0.874679800000000, 0.566355810000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.930396720000000, 0.687034020000000, 0.170649350000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 47 coordinates: [ 0.613955920000000, 0.613955920000000, 0.613955920000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.125320200000000, 0.566355810000000, 0.324773460000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 49 coordinates: [ 0.069603280000000, 0.687034020000000, 0.829350650000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.874679800000000, 0.566355810000000, 0.675226540000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 51 coordinates: [ 0.566355810000000, 0.324773460000000, 0.125320200000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.329350650000000, 0.430396720000000, 0.187034020000000 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 53 coordinates: [ 0.824773460000000, 0.374679800000000, 0.066355810000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.175226540000000, 0.625320200000000, 0.066355810000000 ] mass: 35.453000 reduced_to: 54 - symbol: Cl # 55 coordinates: [ 0.374679800000000, 0.933644190000000, 0.175226540000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.386044080000000, 0.386044080000000, 0.613955920000000 ] mass: 35.453000 reduced_to: 56 - symbol: Cl # 57 coordinates: [ 0.125320200000000, 0.433644190000000, 0.675226540000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.812965980000000, 0.670649350000000, 0.430396720000000 ] mass: 35.453000 reduced_to: 58 - symbol: Cl # 59 coordinates: [ 0.430396720000000, 0.812965980000000, 0.670649350000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 60 coordinates: [ 0.386044080000000, 0.613955920000000, 0.386044080000000 ] mass: 35.453000 reduced_to: 60 - symbol: Cl # 61 coordinates: [ 0.569603280000000, 0.187034020000000, 0.670649350000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.933644190000000, 0.175226540000000, 0.374679800000000 ] mass: 35.453000 reduced_to: 62 - symbol: Cl # 63 coordinates: [ 0.433644190000000, 0.324773460000000, 0.874679800000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 64 coordinates: [ 0.374679800000000, 0.066355810000000, 0.824773460000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 65 coordinates: [ 0.625320200000000, 0.933644190000000, 0.824773460000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.170649350000000, 0.069603280000000, 0.312965980000000 ] mass: 35.453000 reduced_to: 66 - symbol: Cl # 67 coordinates: [ 0.569603280000000, 0.812965980000000, 0.329350650000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 68 coordinates: [ 0.824773460000000, 0.625320200000000, 0.933644190000000 ] mass: 35.453000 reduced_to: 68 - symbol: Cl # 69 coordinates: [ 0.930396720000000, 0.312965980000000, 0.829350650000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.687034020000000, 0.170649350000000, 0.930396720000000 ] mass: 35.453000 reduced_to: 70 - symbol: Cl # 71 coordinates: [ 0.066355810000000, 0.824773460000000, 0.374679800000000 ] mass: 35.453000 reduced_to: 71 - symbol: Cl # 72 coordinates: [ 0.324773460000000, 0.125320200000000, 0.566355810000000 ] mass: 35.453000 reduced_to: 72 - symbol: Cl # 73 coordinates: [ 0.675226540000000, 0.125320200000000, 0.433644190000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.613955920000000, 0.386044080000000, 0.386044080000000 ] mass: 35.453000 reduced_to: 74 - symbol: Cl # 75 coordinates: [ 0.886044080000000, 0.886044080000000, 0.886044080000000 ] mass: 35.453000 reduced_to: 75 - symbol: Cl # 76 coordinates: [ 0.812965980000000, 0.329350650000000, 0.569603280000000 ] mass: 35.453000 reduced_to: 76 - symbol: Cl # 77 coordinates: [ 0.170649350000000, 0.930396720000000, 0.687034020000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.187034020000000, 0.670649350000000, 0.569603280000000 ] mass: 35.453000 reduced_to: 78 - 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