# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9eba77e9-3bba-428b-817f-3228da0f3be4/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 SbPbClO2 / Cmcm (63) / materials id 23138](https://mdr.nims.go.jp/datasets/a6003f2c-1fed-4ccd-a223-1ad71f64c8a1) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 2.794854980000000, -6.040425105000000, 0.000000000000000 ] # a - [ 2.794854980000000, 6.040425105000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.439686540000000 ] # c points: - symbol: O # 1 coordinates: [ 0.228120650000000, 0.228120650000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.771879350000000, 0.771879350000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.771879350000000, 0.771879350000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.228120650000000, 0.228120650000000, 0.000000000000000 ] mass: 15.999400 - symbol: Cl # 5 coordinates: [ 0.256466230000000, 0.743533770000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.743533770000000, 0.256466230000000, 0.250000000000000 ] mass: 35.453000 - symbol: Sb # 7 coordinates: [ 0.081767090000000, 0.918232910000000, 0.250000000000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.918232910000000, 0.081767090000000, 0.750000000000000 ] mass: 121.760000 - symbol: Pb # 9 coordinates: [ 0.380383630000000, 0.619616370000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.619616370000000, 0.380383630000000, 0.750000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.178900158891250, -0.082775631070423, 0.000000000000000 ] # a* - [ 0.178900158891249, 0.082775631070423, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.183834122177194 ] # c*unit_cell: lattice: - [ 5.589709960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.080850209999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.439686540000000 ] # c points: - symbol: O # 1 coordinates: [ 0.728120650000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.271879350000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.271879350000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.728120650000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.228120650000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.771879350000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.771879350000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.228120650000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Cl # 9 coordinates: [ 0.000000000000000, 0.743533770000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.756466230000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.243533770000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.000000000000000, 0.256466230000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Sb # 13 coordinates: [ 0.000000000000000, 0.918232910000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.500000000000000, 0.581767090000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.500000000000000, 0.418232910000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 16 coordinates: [ 0.000000000000000, 0.081767090000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 14 - symbol: Pb # 17 coordinates: [ 0.000000000000000, 0.619616370000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.500000000000000, 0.880383630000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.500000000000000, 0.119616370000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.000000000000000, 0.380383630000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 18supercell: lattice: - [ 11.179419920000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.080850209999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.319059620000001 ] # c points: - symbol: O # 1 coordinates: [ 0.364060325000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.864060325000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.364060325000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.864060325000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.364060325000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.864060325000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.135939675000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.635939675000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.135939675000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.635939675000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 7 - symbol: O # 11 coordinates: [ 0.135939675000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.635939675000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 7 - symbol: O # 13 coordinates: [ 0.135939675000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.635939675000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.135939675000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.635939675000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.135939675000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 18 coordinates: [ 0.635939675000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 19 coordinates: [ 0.364060325000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.864060325000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.364060325000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.864060325000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 19 - symbol: O # 23 coordinates: [ 0.364060325000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.864060325000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 19 - symbol: O # 25 coordinates: [ 0.114060325000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.614060325000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 27 coordinates: [ 0.114060325000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 28 coordinates: [ 0.614060325000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 29 coordinates: [ 0.114060325000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 30 coordinates: [ 0.614060325000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 31 coordinates: [ 0.385939675000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.885939675000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 33 coordinates: [ 0.385939675000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 7 - symbol: O # 34 coordinates: [ 0.885939675000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 7 - symbol: O # 35 coordinates: [ 0.385939675000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 7 - symbol: O # 36 coordinates: [ 0.885939675000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 7 - symbol: O # 37 coordinates: [ 0.385939675000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 38 coordinates: [ 0.885939675000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 39 coordinates: [ 0.385939675000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 40 coordinates: [ 0.885939675000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 41 coordinates: [ 0.385939675000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 42 coordinates: [ 0.885939675000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 43 coordinates: [ 0.114060325000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 44 coordinates: [ 0.614060325000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 45 coordinates: [ 0.114060325000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 19 - symbol: O # 46 coordinates: [ 0.614060325000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 19 - symbol: O # 47 coordinates: [ 0.114060325000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 19 - symbol: O # 48 coordinates: [ 0.614060325000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 19 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.743533770000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.500000000000000, 0.743533770000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.000000000000000, 0.743533770000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.500000000000000, 0.743533770000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.000000000000000, 0.743533770000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.500000000000000, 0.743533770000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.250000000000000, 0.756466230000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.750000000000000, 0.756466230000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.250000000000000, 0.756466230000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 58 coordinates: [ 0.750000000000000, 0.756466230000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 59 coordinates: [ 0.250000000000000, 0.756466230000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 60 coordinates: [ 0.750000000000000, 0.756466230000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 61 coordinates: [ 0.250000000000000, 0.243533770000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 62 coordinates: [ 0.750000000000000, 0.243533770000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 63 coordinates: [ 0.250000000000000, 0.243533770000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 64 coordinates: [ 0.750000000000000, 0.243533770000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 65 coordinates: [ 0.250000000000000, 0.243533770000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 66 coordinates: [ 0.750000000000000, 0.243533770000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 67 coordinates: [ 0.000000000000000, 0.256466230000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 68 coordinates: [ 0.500000000000000, 0.256466230000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 69 coordinates: [ 0.000000000000000, 0.256466230000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 70 coordinates: [ 0.500000000000000, 0.256466230000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 71 coordinates: [ 0.000000000000000, 0.256466230000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 72 coordinates: [ 0.500000000000000, 0.256466230000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: Sb # 73 coordinates: [ 0.000000000000000, 0.918232910000000, 0.083333333333333 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.500000000000000, 0.918232910000000, 0.083333333333333 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.000000000000000, 0.918232910000000, 0.416666666666667 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.500000000000000, 0.918232910000000, 0.416666666666667 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.000000000000000, 0.918232910000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 78 coordinates: [ 0.500000000000000, 0.918232910000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 79 coordinates: [ 0.250000000000000, 0.581767090000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 80 coordinates: [ 0.750000000000000, 0.581767090000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 81 coordinates: [ 0.250000000000000, 0.581767090000000, 0.583333333333333 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 82 coordinates: [ 0.750000000000000, 0.581767090000000, 0.583333333333333 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 83 coordinates: [ 0.250000000000000, 0.581767090000000, 0.916666666666667 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 84 coordinates: [ 0.750000000000000, 0.581767090000000, 0.916666666666667 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 85 coordinates: [ 0.250000000000000, 0.418232910000000, 0.083333333333333 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 86 coordinates: [ 0.750000000000000, 0.418232910000000, 0.083333333333333 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 87 coordinates: [ 0.250000000000000, 0.418232910000000, 0.416666666666667 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 88 coordinates: [ 0.750000000000000, 0.418232910000000, 0.416666666666667 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 89 coordinates: [ 0.250000000000000, 0.418232910000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 90 coordinates: [ 0.750000000000000, 0.418232910000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 91 coordinates: [ 0.000000000000000, 0.081767090000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 92 coordinates: [ 0.500000000000000, 0.081767090000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 93 coordinates: [ 0.000000000000000, 0.081767090000000, 0.583333333333333 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 94 coordinates: [ 0.500000000000000, 0.081767090000000, 0.583333333333333 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 95 coordinates: [ 0.000000000000000, 0.081767090000000, 0.916666666666667 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 96 coordinates: [ 0.500000000000000, 0.081767090000000, 0.916666666666667 ] mass: 121.760000 reduced_to: 79 - symbol: Pb # 97 coordinates: [ 0.000000000000000, 0.619616370000000, 0.083333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 98 coordinates: [ 0.500000000000000, 0.619616370000000, 0.083333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.000000000000000, 0.619616370000000, 0.416666666666667 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.500000000000000, 0.619616370000000, 0.416666666666667 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.000000000000000, 0.619616370000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 102 coordinates: [ 0.500000000000000, 0.619616370000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 103 coordinates: [ 0.250000000000000, 0.880383630000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 104 coordinates: [ 0.750000000000000, 0.880383630000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 105 coordinates: [ 0.250000000000000, 0.880383630000000, 0.583333333333333 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 106 coordinates: [ 0.750000000000000, 0.880383630000000, 0.583333333333333 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 107 coordinates: [ 0.250000000000000, 0.880383630000000, 0.916666666666667 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 108 coordinates: [ 0.750000000000000, 0.880383630000000, 0.916666666666667 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 109 coordinates: [ 0.250000000000000, 0.119616370000000, 0.083333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 110 coordinates: [ 0.750000000000000, 0.119616370000000, 0.083333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 111 coordinates: [ 0.250000000000000, 0.119616370000000, 0.416666666666667 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 112 coordinates: [ 0.750000000000000, 0.119616370000000, 0.416666666666667 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 113 coordinates: [ 0.250000000000000, 0.119616370000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 114 coordinates: [ 0.750000000000000, 0.119616370000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 115 coordinates: [ 0.000000000000000, 0.380383630000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 116 coordinates: [ 0.500000000000000, 0.380383630000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 117 coordinates: [ 0.000000000000000, 0.380383630000000, 0.583333333333333 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 118 coordinates: [ 0.500000000000000, 0.380383630000000, 0.583333333333333 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 119 coordinates: [ 0.000000000000000, 0.380383630000000, 0.916666666666667 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 120 coordinates: [ 0.500000000000000, 0.380383630000000, 0.916666666666667 ] mass: 207.200000 reduced_to: 103born_effective_charge:- # 1 (O) - [ -2.815414050000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.288041230000000, -0.189796240000000 ] - [ -0.000000000000000, -0.593858300000000, -3.077590730000000 ]- # 2 (O) - [ -2.815414050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.288041230000000, 0.189796240000000 ] - [ 0.000000000000000, 0.593858300000000, -3.077590730000000 ]- # 3 (O) - [ -2.815414050000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.288041230000000, -0.189796240000000 ] - [ -0.000000000000000, -0.593858300000000, -3.077590730000000 ]- # 4 (O) - [ -2.815414050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.288041230000000, 0.189796240000000 ] - [ 0.000000000000000, 0.593858300000000, -3.077590730000000 ]- # 5 (Cl) - [ -1.951908180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.746948590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.158021810000000 ]- # 6 (Cl) - [ -1.951908180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.746948590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.158021810000000 ]- # 7 (Sb) - [ 3.736469980000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.888796620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.726715780000000 ]- # 8 (Sb) - [ 3.736469980000001, -0.000000000000000, 0.000000000000000 ] - 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