# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad92be97-4870-462f-9818-614d4212a0b1/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 Li3AsO4 / Pmn2_1 (31) / materials id 9197](https://mdr.nims.go.jp/datasets/434384ed-ef52-4e56-ba4a-d5bf1755a4d7) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.254843610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.372219370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.942150270000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.165539340000000, 0.005199910000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.834460660000000, 0.505199910000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.247681480000000, 0.669113780000000, 0.005038200000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.252318520000000, 0.330886220000000, 0.505038200000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.747681480000000, 0.330886220000000, 0.505038200000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.752318520000000, 0.669113780000000, 0.005038200000000 ] mass: 6.941000 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.175376220000000, 0.653482980000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.824623780000000, 0.153482980000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.222623750000000, 0.320023360000000, 0.109782590000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.277376250000000, 0.679976640000000, 0.609782590000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.722623750000000, 0.679976640000000, 0.609782590000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.777376250000000, 0.320023360000000, 0.109782590000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.870623000000000, 0.107416300000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.129377000000000, 0.607416300000000 ] mass: 15.999400 - symbol: As # 15 coordinates: [ 0.500000000000000, 0.829774410000000, 0.497459240000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.000000000000000, 0.170225590000000, 0.997459240000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.159876099604032, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.186142808237557, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.202341075314976 ] # c*unit_cell: lattice: - [ 6.254843610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.372219370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.942150270000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.165539340000000, 0.005199910000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.834460660000000, 0.505199910000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.247681480000000, 0.669113780000000, 0.005038200000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.252318520000000, 0.330886220000000, 0.505038200000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.747681480000000, 0.330886220000000, 0.505038200000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.752318520000000, 0.669113780000000, 0.005038200000000 ] mass: 6.941000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.175376220000000, 0.653482980000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.824623780000000, 0.153482980000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.222623750000000, 0.320023360000000, 0.109782590000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.277376250000000, 0.679976640000000, 0.609782590000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.722623750000000, 0.679976640000000, 0.609782590000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.777376250000000, 0.320023360000000, 0.109782590000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.870623000000000, 0.107416300000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.129377000000000, 0.607416300000000 ] mass: 15.999400 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.500000000000000, 0.829774410000000, 0.497459240000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.000000000000000, 0.170225590000000, 0.997459240000000 ] mass: 74.921600 reduced_to: 16supercell: lattice: - [ 12.509687220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.744438740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.884300540000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.082769670000000, 0.002599955000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.082769670000000, 0.002599955000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.582769670000000, 0.002599955000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.582769670000000, 0.002599955000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.082769670000000, 0.502599955000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.082769670000000, 0.502599955000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.582769670000000, 0.502599955000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.582769670000000, 0.502599955000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.417230330000000, 0.252599955000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.417230330000000, 0.252599955000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.917230330000000, 0.252599955000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.917230330000000, 0.252599955000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.417230330000000, 0.752599955000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.417230330000000, 0.752599955000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.917230330000000, 0.752599955000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.917230330000000, 0.752599955000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.123840740000000, 0.334556890000000, 0.002519100000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.623840740000000, 0.334556890000000, 0.002519100000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.123840740000000, 0.834556890000000, 0.002519100000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.623840740000000, 0.834556890000000, 0.002519100000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.123840740000000, 0.334556890000000, 0.502519100000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.623840740000000, 0.334556890000000, 0.502519100000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.123840740000000, 0.834556890000000, 0.502519100000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.623840740000000, 0.834556890000000, 0.502519100000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.126159260000000, 0.165443110000000, 0.252519100000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.626159260000000, 0.165443110000000, 0.252519100000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.126159260000000, 0.665443110000000, 0.252519100000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.626159260000000, 0.665443110000000, 0.252519100000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.126159260000000, 0.165443110000000, 0.752519100000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.626159260000000, 0.165443110000000, 0.752519100000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.126159260000000, 0.665443110000000, 0.752519100000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.626159260000000, 0.665443110000000, 0.752519100000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 33 coordinates: [ 0.373840740000000, 0.165443110000000, 0.252519100000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.873840740000000, 0.165443110000000, 0.252519100000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.373840740000000, 0.665443110000000, 0.252519100000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.873840740000000, 0.665443110000000, 0.252519100000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.373840740000000, 0.165443110000000, 0.752519100000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 38 coordinates: [ 0.873840740000000, 0.165443110000000, 0.752519100000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 39 coordinates: [ 0.373840740000000, 0.665443110000000, 0.752519100000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 40 coordinates: [ 0.873840740000000, 0.665443110000000, 0.752519100000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 41 coordinates: [ 0.376159260000000, 0.334556890000000, 0.002519100000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.876159260000000, 0.334556890000000, 0.002519100000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.376159260000000, 0.834556890000000, 0.002519100000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.876159260000000, 0.834556890000000, 0.002519100000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.376159260000000, 0.334556890000000, 0.502519100000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 46 coordinates: [ 0.876159260000000, 0.334556890000000, 0.502519100000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 47 coordinates: [ 0.376159260000000, 0.834556890000000, 0.502519100000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 48 coordinates: [ 0.876159260000000, 0.834556890000000, 0.502519100000000 ] mass: 6.941000 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.087688110000000, 0.326741490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.087688110000000, 0.326741490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.587688110000000, 0.326741490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.587688110000000, 0.326741490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.087688110000000, 0.826741490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.087688110000000, 0.826741490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.587688110000000, 0.826741490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.587688110000000, 0.826741490000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.412311890000000, 0.076741490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.412311890000000, 0.076741490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.912311890000000, 0.076741490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.912311890000000, 0.076741490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.412311890000000, 0.576741490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.412311890000000, 0.576741490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.912311890000000, 0.576741490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.912311890000000, 0.576741490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.111311875000000, 0.160011680000000, 0.054891295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.611311875000000, 0.160011680000000, 0.054891295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.111311875000000, 0.660011680000000, 0.054891295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.611311875000000, 0.660011680000000, 0.054891295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.111311875000000, 0.160011680000000, 0.554891295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.611311875000000, 0.160011680000000, 0.554891295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.111311875000000, 0.660011680000000, 0.554891295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.611311875000000, 0.660011680000000, 0.554891295000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.138688125000000, 0.339988320000000, 0.304891295000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.638688125000000, 0.339988320000000, 0.304891295000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.138688125000000, 0.839988320000000, 0.304891295000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.638688125000000, 0.839988320000000, 0.304891295000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.138688125000000, 0.339988320000000, 0.804891295000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.638688125000000, 0.339988320000000, 0.804891295000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.138688125000000, 0.839988320000000, 0.804891295000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.638688125000000, 0.839988320000000, 0.804891295000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.361311875000000, 0.339988320000000, 0.304891295000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.861311875000000, 0.339988320000000, 0.304891295000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.361311875000000, 0.839988320000000, 0.304891295000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.861311875000000, 0.839988320000000, 0.304891295000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.361311875000000, 0.339988320000000, 0.804891295000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.861311875000000, 0.339988320000000, 0.804891295000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.361311875000000, 0.839988320000000, 0.804891295000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.861311875000000, 0.839988320000000, 0.804891295000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.388688125000000, 0.160011680000000, 0.054891295000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.888688125000000, 0.160011680000000, 0.054891295000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.388688125000000, 0.660011680000000, 0.054891295000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.888688125000000, 0.660011680000000, 0.054891295000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.388688125000000, 0.160011680000000, 0.554891295000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.888688125000000, 0.160011680000000, 0.554891295000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.388688125000000, 0.660011680000000, 0.554891295000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.888688125000000, 0.660011680000000, 0.554891295000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.435311500000000, 0.053708150000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.435311500000000, 0.053708150000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.000000000000000, 0.935311500000000, 0.053708150000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.500000000000000, 0.935311500000000, 0.053708150000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.000000000000000, 0.435311500000000, 0.553708150000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.435311500000000, 0.553708150000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.935311500000000, 0.553708150000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.935311500000000, 0.553708150000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.250000000000000, 0.064688500000000, 0.303708150000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.750000000000000, 0.064688500000000, 0.303708150000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.250000000000000, 0.564688500000000, 0.303708150000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.750000000000000, 0.564688500000000, 0.303708150000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.250000000000000, 0.064688500000000, 0.803708150000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.750000000000000, 0.064688500000000, 0.803708150000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.250000000000000, 0.564688500000000, 0.803708150000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.750000000000000, 0.564688500000000, 0.803708150000000 ] mass: 15.999400 reduced_to: 105 - symbol: As # 113 coordinates: [ 0.250000000000000, 0.414887205000000, 0.248729620000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 114 coordinates: [ 0.750000000000000, 0.414887205000000, 0.248729620000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 115 coordinates: [ 0.250000000000000, 0.914887205000000, 0.248729620000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 116 coordinates: [ 0.750000000000000, 0.914887205000000, 0.248729620000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 117 coordinates: [ 0.250000000000000, 0.414887205000000, 0.748729620000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 118 coordinates: [ 0.750000000000000, 0.414887205000000, 0.748729620000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 119 coordinates: [ 0.250000000000000, 0.914887205000000, 0.748729620000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 120 coordinates: [ 0.750000000000000, 0.914887205000000, 0.748729620000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 121 coordinates: [ 0.000000000000000, 0.085112795000000, 0.498729620000000 ] mass: 74.921600 reduced_to: 121 - symbol: As # 122 coordinates: [ 0.500000000000000, 0.085112795000000, 0.498729620000000 ] mass: 74.921600 reduced_to: 121 - symbol: As # 123 coordinates: [ 0.000000000000000, 0.585112795000000, 0.498729620000000 ] mass: 74.921600 reduced_to: 121 - symbol: As # 124 coordinates: [ 0.500000000000000, 0.585112795000000, 0.498729620000000 ] mass: 74.921600 reduced_to: 121 - symbol: As # 125 coordinates: [ 0.000000000000000, 0.085112795000000, 0.998729620000000 ] mass: 74.921600 reduced_to: 121 - symbol: As # 126 coordinates: [ 0.500000000000000, 0.085112795000000, 0.998729620000000 ] mass: 74.921600 reduced_to: 121 - symbol: As # 127 coordinates: [ 0.000000000000000, 0.585112795000000, 0.998729620000000 ] mass: 74.921600 reduced_to: 121 - symbol: As # 128 coordinates: [ 0.500000000000000, 0.585112795000000, 0.998729620000000 ] mass: 74.921600 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 1.179611840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.891323330000000, 0.032575070000000 ] - [ 0.000000000000000, -0.143254740000000, 1.060577700000000 ]- # 2 (Li) - [ 1.179611840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.891323330000000, -0.032575070000000 ] - [ 0.000000000000000, 0.143254740000000, 1.060577700000000 ]- # 3 (Li) - [ 0.941779250000000, 0.097286420000000, -0.099149470000000 ] - [ -0.094501220000000, 1.114667030000000, -0.017754200000000 ] - [ 0.110914110000000, 0.074748470000000, 1.032242910000000 ]- # 4 (Li) - [ 0.941779250000000, 0.097286420000000, 0.099149470000000 ] - 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