# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/50eb5cb9-ed1e-4452-98cc-f1c26a9e4b01/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 TmCuPbSe3 / Pnma (62) / materials id 640324](https://mdr.nims.go.jp/datasets/733feb41-5fc8-4b5d-bc52-c0139ce32367) ## 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:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.327090170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.974106480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.350529350000000 ] # c points: - symbol: Tm # 1 coordinates: [ 0.516379430000000, 0.750000000000000, 0.744973050000000 ] mass: 168.934210 - symbol: Tm # 2 coordinates: [ 0.983620570000000, 0.250000000000000, 0.244973050000000 ] mass: 168.934210 - symbol: Tm # 3 coordinates: [ 0.483620570000000, 0.250000000000000, 0.255026950000000 ] mass: 168.934210 - symbol: Tm # 4 coordinates: [ 0.016379430000000, 0.750000000000000, 0.755026950000000 ] mass: 168.934210 - symbol: Cu # 5 coordinates: [ 0.260459720000000, 0.250000000000000, 0.780563710000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.239540280000000, 0.750000000000000, 0.280563710000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.739540280000000, 0.750000000000000, 0.219436290000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.760459720000000, 0.250000000000000, 0.719436290000000 ] mass: 63.546000 - symbol: Pb # 9 coordinates: [ 0.770895250000000, 0.750000000000000, 0.506976090000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.270895250000000, 0.750000000000000, 0.993023910000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.729104750000000, 0.250000000000000, 0.006976090000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.229104750000000, 0.250000000000000, 0.493023910000000 ] mass: 207.200000 - symbol: Se # 13 coordinates: [ 0.546966070000000, 0.750000000000000, 0.112889440000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.921939410000000, 0.750000000000000, 0.105788140000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.236444020000000, 0.250000000000000, 0.170810330000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.421939410000000, 0.750000000000000, 0.394211860000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.263555980000000, 0.750000000000000, 0.670810330000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.453033930000000, 0.250000000000000, 0.887110560000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.953033930000000, 0.250000000000000, 0.612889440000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.078060590000000, 0.250000000000000, 0.894211860000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.578060590000000, 0.250000000000000, 0.605788140000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.736444020000000, 0.250000000000000, 0.329189670000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.046966070000000, 0.750000000000000, 0.387110560000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.763555980000000, 0.750000000000000, 0.829189670000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.096832697646524, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.251628889420195, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.074903396995266 ] # c*unit_cell: lattice: - [ 10.327090170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.974106480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.350529350000000 ] # c points: - symbol: Tm # 1 coordinates: [ 0.516379430000000, 0.750000000000000, 0.744973050000000 ] mass: 168.934210 reduced_to: 1 - 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symbol: Pb # 11 coordinates: [ 0.729104750000000, 0.250000000000000, 0.006976090000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.229104750000000, 0.250000000000000, 0.493023910000000 ] mass: 207.200000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.546966070000000, 0.750000000000000, 0.112889440000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.921939410000000, 0.750000000000000, 0.105788140000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.236444020000000, 0.250000000000000, 0.170810330000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.421939410000000, 0.750000000000000, 0.394211860000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.263555980000000, 0.750000000000000, 0.670810330000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.453033930000000, 0.250000000000000, 0.887110560000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.953033930000000, 0.250000000000000, 0.612889440000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.078060590000000, 0.250000000000000, 0.894211860000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.578060590000000, 0.250000000000000, 0.605788140000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.736444020000000, 0.250000000000000, 0.329189670000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.046966070000000, 0.750000000000000, 0.387110560000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.763555980000000, 0.750000000000000, 0.829189670000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 20.654180340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.922319440000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.350529350000000 ] # c points: - symbol: Tm # 1 coordinates: [ 0.258189715000000, 0.250000000000000, 0.744973050000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 2 coordinates: [ 0.758189715000000, 0.250000000000000, 0.744973050000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 3 coordinates: [ 0.258189715000000, 0.583333333333333, 0.744973050000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 4 coordinates: [ 0.758189715000000, 0.583333333333333, 0.744973050000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 5 coordinates: [ 0.258189715000000, 0.916666666666667, 0.744973050000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 6 coordinates: [ 0.758189715000000, 0.916666666666667, 0.744973050000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 7 coordinates: [ 0.491810285000000, 0.083333333333333, 0.244973050000000 ] mass: 168.934210 reduced_to: 7 - symbol: Tm # 8 coordinates: [ 0.991810285000000, 0.083333333333333, 0.244973050000000 ] mass: 168.934210 reduced_to: 7 - symbol: Tm # 9 coordinates: [ 0.491810285000000, 0.416666666666667, 0.244973050000000 ] mass: 168.934210 reduced_to: 7 - symbol: Tm # 10 coordinates: [ 0.991810285000000, 0.416666666666667, 0.244973050000000 ] mass: 168.934210 reduced_to: 7 - symbol: Tm # 11 coordinates: [ 0.491810285000000, 0.750000000000000, 0.244973050000000 ] mass: 168.934210 reduced_to: 7 - symbol: Tm # 12 coordinates: [ 0.991810285000000, 0.750000000000000, 0.244973050000000 ] mass: 168.934210 reduced_to: 7 - symbol: Tm # 13 coordinates: [ 0.241810285000000, 0.083333333333333, 0.255026950000000 ] mass: 168.934210 reduced_to: 13 - symbol: Tm # 14 coordinates: [ 0.741810285000000, 0.083333333333333, 0.255026950000000 ] mass: 168.934210 reduced_to: 13 - symbol: Tm # 15 coordinates: [ 0.241810285000000, 0.416666666666667, 0.255026950000000 ] mass: 168.934210 reduced_to: 13 - symbol: Tm # 16 coordinates: [ 0.741810285000000, 0.416666666666667, 0.255026950000000 ] mass: 168.934210 reduced_to: 13 - symbol: Tm # 17 coordinates: [ 0.241810285000000, 0.750000000000000, 0.255026950000000 ] mass: 168.934210 reduced_to: 13 - symbol: Tm # 18 coordinates: [ 0.741810285000000, 0.750000000000000, 0.255026950000000 ] mass: 168.934210 reduced_to: 13 - symbol: Tm # 19 coordinates: [ 0.008189715000000, 0.250000000000000, 0.755026950000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 20 coordinates: [ 0.508189715000000, 0.250000000000000, 0.755026950000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 21 coordinates: [ 0.008189715000000, 0.583333333333333, 0.755026950000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 22 coordinates: [ 0.508189715000000, 0.583333333333333, 0.755026950000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 23 coordinates: [ 0.008189715000000, 0.916666666666667, 0.755026950000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 24 coordinates: [ 0.508189715000000, 0.916666666666667, 0.755026950000000 ] mass: 168.934210 reduced_to: 19 - symbol: Cu # 25 coordinates: [ 0.130229860000000, 0.083333333333333, 0.780563710000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.630229860000000, 0.083333333333333, 0.780563710000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.130229860000000, 0.416666666666667, 0.780563710000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.630229860000000, 0.416666666666667, 0.780563710000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.130229860000000, 0.750000000000000, 0.780563710000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.630229860000000, 0.750000000000000, 0.780563710000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.119770140000000, 0.250000000000000, 0.280563710000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.619770140000000, 0.250000000000000, 0.280563710000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.119770140000000, 0.583333333333333, 0.280563710000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 34 coordinates: [ 0.619770140000000, 0.583333333333333, 0.280563710000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 35 coordinates: [ 0.119770140000000, 0.916666666666667, 0.280563710000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 36 coordinates: [ 0.619770140000000, 0.916666666666667, 0.280563710000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 37 coordinates: [ 0.369770140000000, 0.250000000000000, 0.219436290000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.869770140000000, 0.250000000000000, 0.219436290000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.369770140000000, 0.583333333333333, 0.219436290000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.869770140000000, 0.583333333333333, 0.219436290000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.369770140000000, 0.916666666666667, 0.219436290000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.869770140000000, 0.916666666666667, 0.219436290000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.380229860000000, 0.083333333333333, 0.719436290000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.880229860000000, 0.083333333333333, 0.719436290000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.380229860000000, 0.416666666666667, 0.719436290000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 46 coordinates: [ 0.880229860000000, 0.416666666666667, 0.719436290000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 47 coordinates: [ 0.380229860000000, 0.750000000000000, 0.719436290000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 48 coordinates: [ 0.880229860000000, 0.750000000000000, 0.719436290000000 ] mass: 63.546000 reduced_to: 43 - symbol: Pb # 49 coordinates: [ 0.385447625000000, 0.250000000000000, 0.506976090000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 50 coordinates: [ 0.885447625000000, 0.250000000000000, 0.506976090000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 51 coordinates: [ 0.385447625000000, 0.583333333333333, 0.506976090000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 52 coordinates: [ 0.885447625000000, 0.583333333333333, 0.506976090000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 53 coordinates: [ 0.385447625000000, 0.916666666666667, 0.506976090000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 54 coordinates: [ 0.885447625000000, 0.916666666666667, 0.506976090000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 55 coordinates: [ 0.135447625000000, 0.250000000000000, 0.993023910000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 56 coordinates: [ 0.635447625000000, 0.250000000000000, 0.993023910000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 57 coordinates: [ 0.135447625000000, 0.583333333333333, 0.993023910000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 58 coordinates: [ 0.635447625000000, 0.583333333333333, 0.993023910000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 59 coordinates: [ 0.135447625000000, 0.916666666666667, 0.993023910000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 60 coordinates: [ 0.635447625000000, 0.916666666666667, 0.993023910000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 61 coordinates: [ 0.364552375000000, 0.083333333333333, 0.006976090000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 62 coordinates: [ 0.864552375000000, 0.083333333333333, 0.006976090000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 63 coordinates: [ 0.364552375000000, 0.416666666666667, 0.006976090000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 64 coordinates: [ 0.864552375000000, 0.416666666666667, 0.006976090000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 65 coordinates: [ 0.364552375000000, 0.750000000000000, 0.006976090000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 66 coordinates: [ 0.864552375000000, 0.750000000000000, 0.006976090000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 67 coordinates: [ 0.114552375000000, 0.083333333333333, 0.493023910000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 68 coordinates: [ 0.614552375000000, 0.083333333333333, 0.493023910000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 69 coordinates: [ 0.114552375000000, 0.416666666666667, 0.493023910000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 70 coordinates: [ 0.614552375000000, 0.416666666666667, 0.493023910000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 71 coordinates: [ 0.114552375000000, 0.750000000000000, 0.493023910000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 72 coordinates: [ 0.614552375000000, 0.750000000000000, 0.493023910000000 ] mass: 207.200000 reduced_to: 67 - symbol: Se # 73 coordinates: [ 0.273483035000000, 0.250000000000000, 0.112889440000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.773483035000000, 0.250000000000000, 0.112889440000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.273483035000000, 0.583333333333333, 0.112889440000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.773483035000000, 0.583333333333333, 0.112889440000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.273483035000000, 0.916666666666667, 0.112889440000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.773483035000000, 0.916666666666667, 0.112889440000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.460969705000000, 0.250000000000000, 0.105788140000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.960969705000000, 0.250000000000000, 0.105788140000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.460969705000000, 0.583333333333333, 0.105788140000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.960969705000000, 0.583333333333333, 0.105788140000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 83 coordinates: [ 0.460969705000000, 0.916666666666667, 0.105788140000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 84 coordinates: [ 0.960969705000000, 0.916666666666667, 0.105788140000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 85 coordinates: [ 0.118222010000000, 0.083333333333333, 0.170810330000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.618222010000000, 0.083333333333333, 0.170810330000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.118222010000000, 0.416666666666667, 0.170810330000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.618222010000000, 0.416666666666667, 0.170810330000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.118222010000000, 0.750000000000000, 0.170810330000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.618222010000000, 0.750000000000000, 0.170810330000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.210969705000000, 0.250000000000000, 0.394211860000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.710969705000000, 0.250000000000000, 0.394211860000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.210969705000000, 0.583333333333333, 0.394211860000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.710969705000000, 0.583333333333333, 0.394211860000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.210969705000000, 0.916666666666667, 0.394211860000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.710969705000000, 0.916666666666667, 0.394211860000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 97 coordinates: [ 0.131777990000000, 0.250000000000000, 0.670810330000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.631777990000000, 0.250000000000000, 0.670810330000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.131777990000000, 0.583333333333333, 0.670810330000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.631777990000000, 0.583333333333333, 0.670810330000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.131777990000000, 0.916666666666667, 0.670810330000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.631777990000000, 0.916666666666667, 0.670810330000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.226516965000000, 0.083333333333333, 0.887110560000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 104 coordinates: [ 0.726516965000000, 0.083333333333333, 0.887110560000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 105 coordinates: [ 0.226516965000000, 0.416666666666667, 0.887110560000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 106 coordinates: [ 0.726516965000000, 0.416666666666667, 0.887110560000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 107 coordinates: [ 0.226516965000000, 0.750000000000000, 0.887110560000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 108 coordinates: [ 0.726516965000000, 0.750000000000000, 0.887110560000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 109 coordinates: [ 0.476516965000000, 0.083333333333333, 0.612889440000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.976516965000000, 0.083333333333333, 0.612889440000000 ] mass: 78.960000 reduced_to: 109 - 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symbol: Se # 120 coordinates: [ 0.539030295000000, 0.750000000000000, 0.894211860000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 121 coordinates: [ 0.289030295000000, 0.083333333333333, 0.605788140000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 122 coordinates: [ 0.789030295000000, 0.083333333333333, 0.605788140000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 123 coordinates: [ 0.289030295000000, 0.416666666666667, 0.605788140000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 124 coordinates: [ 0.789030295000000, 0.416666666666667, 0.605788140000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 125 coordinates: [ 0.289030295000000, 0.750000000000000, 0.605788140000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 126 coordinates: [ 0.789030295000000, 0.750000000000000, 0.605788140000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 127 coordinates: [ 0.368222010000000, 0.083333333333333, 0.329189670000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 128 coordinates: [ 0.868222010000000, 0.083333333333333, 0.329189670000000 ] mass: 78.960000 reduced_to: 127 - 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symbol: Se # 138 coordinates: [ 0.523483035000000, 0.916666666666667, 0.387110560000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 139 coordinates: [ 0.381777990000000, 0.250000000000000, 0.829189670000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 140 coordinates: [ 0.881777990000000, 0.250000000000000, 0.829189670000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 141 coordinates: [ 0.381777990000000, 0.583333333333333, 0.829189670000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 142 coordinates: [ 0.881777990000000, 0.583333333333333, 0.829189670000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 143 coordinates: [ 0.381777990000000, 0.916666666666667, 0.829189670000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 144 coordinates: [ 0.881777990000000, 0.916666666666667, 0.829189670000000 ] mass: 78.960000 reduced_to: 139born_effective_charge:- # 1 (Tm) - [ 4.879688150000000, 0.000000000000000, -0.998376250000000 ] - [ 0.000000000000000, 4.496381740000000, 0.000000000000000 ] - 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[ 0.408891960000000, 0.000000000000000, 0.182215540000000 ] - [ 0.000000000000000, 0.875700970000000, 0.000000000000000 ] - [ 0.137090660000000, 0.000000000000000, 0.767550690000000 ]- # 8 (Cu) - [ 0.408891960000000, 0.000000000000000, -0.182215540000000 ] - [ 0.000000000000000, 0.875700970000000, 0.000000000000000 ] - [ -0.137090660000000, 0.000000000000000, 0.767550690000000 ]- # 9 (Pb) - [ 3.999528060000000, 0.000000000000000, -0.028336630000000 ] - [ 0.000000000000000, 5.032004570000000, 0.000000000000000 ] - [ -0.381715520000000, 0.000000000000000, 4.661954840000000 ]- # 10 (Pb) - [ 3.999528060000000, 0.000000000000000, 0.028336630000000 ] - [ 0.000000000000000, 5.032004570000000, 0.000000000000000 ] - [ 0.381715520000000, 0.000000000000000, 4.661954840000000 ]- # 11 (Pb) - [ 3.999528060000000, 0.000000000000000, 0.028336630000000 ] - [ 0.000000000000000, 5.032004570000000, 0.000000000000000 ] - [ 0.381715520000000, 0.000000000000000, 4.661954840000000 ]- # 12 (Pb) - [ 3.999528060000000, 0.000000000000000, -0.028336630000000 ] - [ 0.000000000000000, 5.032004570000000, 0.000000000000000 ] - [ -0.381715520000000, 0.000000000000000, 4.661954840000000 ]- # 13 (Se) - [ -2.998732310000000, 0.000000000000000, 0.704490600000000 ] - [ 0.000000000000000, -3.833481860000000, 0.000000000000000 ] - [ 0.086240790000000, 0.000000000000000, -3.128777150000000 ]- # 14 (Se) - [ -2.556347550000000, 0.000000000000000, -1.343841920000000 ] - [ 0.000000000000000, -3.826765310000000, 0.000000000000000 ] - [ -0.639253500000000, 0.000000000000000, -2.836782610000000 ]- # 15 (Se) - [ -3.733028310000000, 0.000000000000000, 0.432334750000000 ] - [ 0.000000000000000, -2.743840110000000, 0.000000000000000 ] - [ 0.192571690000000, 0.000000000000000, -2.838460320000000 ]- # 16 (Se) - [ -2.556347550000000, 0.000000000000000, 1.343841920000000 ] - [ 0.000000000000000, -3.826765310000000, 0.000000000000000 ] - [ 0.639253500000000, 0.000000000000000, -2.836782610000000 ]- # 17 (Se) - [ -3.733028310000000, 0.000000000000000, -0.432334750000000 ] - [ 0.000000000000000, -2.743840110000000, 0.000000000000000 ] - [ -0.192571690000000, 0.000000000000000, -2.838460320000000 ]- # 18 (Se) - [ -2.998732310000000, 0.000000000000000, 0.704490600000000 ] - [ 0.000000000000000, -3.833481860000000, 0.000000000000000 ] - [ 0.086240790000000, 0.000000000000000, -3.128777150000001 ]- # 19 (Se) - [ -2.998732310000000, 0.000000000000000, -0.704490600000000 ] - [ 0.000000000000000, -3.833481860000000, 0.000000000000000 ] - [ -0.086240790000000, 0.000000000000000, -3.128777150000001 ]- # 20 (Se) - [ -2.556347550000000, 0.000000000000000, -1.343841920000000 ] - [ 0.000000000000000, -3.826765310000000, 0.000000000000000 ] - [ -0.639253500000000, 0.000000000000000, -2.836782610000000 ]- # 21 (Se) - [ -2.556347550000000, 0.000000000000000, 1.343841920000000 ] - [ 0.000000000000000, -3.826765310000000, 0.000000000000000 ] - [ 0.639253500000000, 0.000000000000000, -2.836782610000000 ]- # 22 (Se) - [ -3.733028310000000, 0.000000000000000, -0.432334750000000 ] - 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