# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/58e10d4d-3b3a-44fd-82b6-643534db982d/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 Cs4Pb9 / P2_1/c (14) / materials id 574070](https://mdr.nims.go.jp/datasets/5b7dd557-eec9-4f45-aed9-a49d2297e796) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.937516889999999, 0.000000000000000, -0.020310510000000 ] # a - [ 0.000000000000000, 14.600833039999999, 0.000000000000000 ] # b - [ -7.288059690000000, 0.000000000000000, 15.399336820000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.631155850000000, 0.264892710000000, 0.117801710000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.766478830000000, 0.538597150000000, 0.509853390000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.271696290000000, 0.065450110000000, 0.657158140000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.233521170000000, 0.461402850000000, 0.490146610000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.210271530000000, 0.733060360000000, 0.099327780000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.631155850000000, 0.235107290000000, 0.617801710000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.233521170000000, 0.038597150000000, 0.990146610000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.789728470000000, 0.233060360000000, 0.400672220000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.728303710000000, 0.565450110000000, 0.842841860000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.789728470000000, 0.266939640000000, 0.900672220000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.210271530000000, 0.766939640000000, 0.599327780000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.271696290000000, 0.434549890000000, 0.157158140000000 ] mass: 132.905452 - symbol: Cs # 13 coordinates: [ 0.368844150000000, 0.735107290000000, 0.882198290000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.728303710000000, 0.934549890000000, 0.342841860000000 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.368844150000000, 0.764892710000000, 0.382198290000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.766478830000000, 0.961402850000000, 0.009853390000000 ] mass: 132.905452 - symbol: Pb # 17 coordinates: [ 0.391920470000000, 0.294900400000000, 0.366280920000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.823717340000000, 0.015389890000000, 0.595875120000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.608079530000000, 0.794900400000000, 0.133719080000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.941361330000000, 0.398647320000000, 0.757170990000000 ] mass: 207.200000 - symbol: Pb # 21 coordinates: [ 0.608079530000000, 0.705099600000000, 0.633719080000000 ] mass: 207.200000 - symbol: Pb # 22 coordinates: [ 0.458386480000000, 0.082137410000000, 0.407847880000000 ] mass: 207.200000 - symbol: Pb # 23 coordinates: [ 0.176282660000000, 0.984610110000000, 0.404124880000000 ] mass: 207.200000 - symbol: Pb # 24 coordinates: [ 0.195181700000000, 0.992390440000000, 0.224550020000000 ] mass: 207.200000 - symbol: Pb # 25 coordinates: [ 0.044912020000000, 0.193090510000000, 0.770762390000000 ] mass: 207.200000 - symbol: Pb # 26 coordinates: [ 0.947203560000000, 0.821057270000000, 0.875299910000000 ] mass: 207.200000 - symbol: Pb # 27 coordinates: [ 0.947203560000000, 0.678942730000000, 0.375299910000000 ] mass: 207.200000 - symbol: Pb # 28 coordinates: [ 0.058638670000000, 0.601352680000000, 0.242829010000000 ] mass: 207.200000 - symbol: Pb # 29 coordinates: [ 0.955087980000000, 0.693090510000000, 0.729237610000000 ] mass: 207.200000 - symbol: Pb # 30 coordinates: [ 0.541613520000000, 0.582137410000000, 0.092152120000000 ] mass: 207.200000 - symbol: Pb # 31 coordinates: [ 0.052796440000000, 0.321057270000000, 0.624700090000000 ] mass: 207.200000 - symbol: Pb # 32 coordinates: [ 0.804818300000000, 0.007609560000000, 0.775449980000000 ] mass: 207.200000 - symbol: Pb # 33 coordinates: [ 0.541613520000000, 0.917862590000000, 0.592152120000000 ] mass: 207.200000 - symbol: Pb # 34 coordinates: [ 0.391920470000000, 0.205099600000000, 0.866280920000000 ] mass: 207.200000 - symbol: Pb # 35 coordinates: [ 0.052796440000000, 0.178942730000000, 0.124700090000000 ] mass: 207.200000 - symbol: Pb # 36 coordinates: [ 0.394964490000000, 0.161732790000000, 0.224128010000000 ] mass: 207.200000 - symbol: Pb # 37 coordinates: [ 0.458386480000000, 0.417862590000000, 0.907847880000000 ] mass: 207.200000 - symbol: Pb # 38 coordinates: [ 0.941361330000000, 0.101352680000000, 0.257170990000000 ] mass: 207.200000 - symbol: Pb # 39 coordinates: [ 0.044912020000000, 0.306909490000000, 0.270762390000000 ] mass: 207.200000 - symbol: Pb # 40 coordinates: [ 0.823717340000000, 0.484610110000000, 0.095875120000000 ] mass: 207.200000 - symbol: Pb # 41 coordinates: [ 0.195181700000000, 0.507609560000000, 0.724550020000000 ] mass: 207.200000 - symbol: Pb # 42 coordinates: [ 0.955087980000000, 0.806909490000000, 0.229237610000000 ] mass: 207.200000 - symbol: Pb # 43 coordinates: [ 0.197864090000000, 0.306934990000000, 0.942328770000000 ] mass: 207.200000 - symbol: Pb # 44 coordinates: [ 0.802135910000000, 0.693065010000000, 0.057671230000000 ] mass: 207.200000 - symbol: Pb # 45 coordinates: [ 0.394964490000000, 0.338267210000000, 0.724128010000000 ] mass: 207.200000 - symbol: Pb # 46 coordinates: [ 0.197864090000000, 0.193065010000000, 0.442328770000000 ] mass: 207.200000 - symbol: Pb # 47 coordinates: [ 0.804818300000000, 0.492390440000000, 0.275449980000000 ] mass: 207.200000 - symbol: Pb # 48 coordinates: [ 0.605035510000000, 0.661732790000000, 0.275871990000000 ] mass: 207.200000 - symbol: Pb # 49 coordinates: [ 0.058638670000000, 0.898647320000000, 0.742829010000000 ] mass: 207.200000 - symbol: Pb # 50 coordinates: [ 0.605035510000000, 0.838267210000000, 0.775871990000000 ] mass: 207.200000 - symbol: Pb # 51 coordinates: [ 0.176282660000000, 0.515389890000000, 0.904124880000000 ] mass: 207.200000 - symbol: Pb # 52 coordinates: [ 0.802135910000000, 0.806934990000000, 0.557671230000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.100726190360478, 0.000000000000000, 0.047670785844495 ] # a* - [ 0.000000000000000, 0.068489242857612, 0.000000000000000 ] # b* - [ 0.000132849896102, 0.000000000000000, 0.065000735400020 ] # c*unit_cell: lattice: - [ 9.937516889999999, 0.000000000000000, -0.020310510000000 ] # a - [ 0.000000000000000, 14.600833039999999, 0.000000000000000 ] # b - [ -7.288059690000000, 0.000000000000000, 15.399336820000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.631155850000000, 0.264892710000000, 0.117801710000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.766478830000000, 0.538597150000000, 0.509853390000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.271696290000000, 0.065450110000000, 0.657158140000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.233521170000000, 0.461402850000000, 0.490146610000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.210271530000000, 0.733060360000000, 0.099327780000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.631155850000000, 0.235107290000000, 0.617801710000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.233521170000000, 0.038597150000000, 0.990146610000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.789728470000000, 0.233060360000000, 0.400672220000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.728303710000000, 0.565450110000000, 0.842841860000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.789728470000000, 0.266939640000000, 0.900672220000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.210271530000000, 0.766939640000000, 0.599327780000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.271696290000000, 0.434549890000000, 0.157158140000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.368844150000000, 0.735107290000000, 0.882198290000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.728303710000000, 0.934549890000000, 0.342841860000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.368844150000000, 0.764892710000000, 0.382198290000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.766478830000000, 0.961402850000000, 0.009853390000000 ] mass: 132.905452 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.391920470000000, 0.294900400000000, 0.366280920000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.823717340000000, 0.015389890000000, 0.595875120000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.608079530000000, 0.794900400000000, 0.133719080000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.941361330000000, 0.398647320000000, 0.757170990000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.608079530000000, 0.705099600000000, 0.633719080000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.458386480000000, 0.082137410000000, 0.407847880000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.176282660000000, 0.984610110000000, 0.404124880000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.195181700000000, 0.992390440000000, 0.224550020000000 ] mass: 207.200000 reduced_to: 24 - symbol: Pb # 25 coordinates: [ 0.044912020000000, 0.193090510000000, 0.770762390000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.947203560000000, 0.821057270000000, 0.875299910000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 27 coordinates: [ 0.947203560000000, 0.678942730000000, 0.375299910000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.058638670000000, 0.601352680000000, 0.242829010000000 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 29 coordinates: [ 0.955087980000000, 0.693090510000000, 0.729237610000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.541613520000000, 0.582137410000000, 0.092152120000000 ] mass: 207.200000 reduced_to: 30 - symbol: Pb # 31 coordinates: [ 0.052796440000000, 0.321057270000000, 0.624700090000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.804818300000000, 0.007609560000000, 0.775449980000000 ] mass: 207.200000 reduced_to: 32 - symbol: Pb # 33 coordinates: [ 0.541613520000000, 0.917862590000000, 0.592152120000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.391920470000000, 0.205099600000000, 0.866280920000000 ] mass: 207.200000 reduced_to: 34 - symbol: Pb # 35 coordinates: [ 0.052796440000000, 0.178942730000000, 0.124700090000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 36 coordinates: [ 0.394964490000000, 0.161732790000000, 0.224128010000000 ] mass: 207.200000 reduced_to: 36 - symbol: Pb # 37 coordinates: [ 0.458386480000000, 0.417862590000000, 0.907847880000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.941361330000000, 0.101352680000000, 0.257170990000000 ] mass: 207.200000 reduced_to: 38 - symbol: Pb # 39 coordinates: [ 0.044912020000000, 0.306909490000000, 0.270762390000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 40 coordinates: [ 0.823717340000000, 0.484610110000000, 0.095875120000000 ] mass: 207.200000 reduced_to: 40 - symbol: Pb # 41 coordinates: [ 0.195181700000000, 0.507609560000000, 0.724550020000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.955087980000000, 0.806909490000000, 0.229237610000000 ] mass: 207.200000 reduced_to: 42 - symbol: Pb # 43 coordinates: [ 0.197864090000000, 0.306934990000000, 0.942328770000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 44 coordinates: [ 0.802135910000000, 0.693065010000000, 0.057671230000000 ] mass: 207.200000 reduced_to: 44 - symbol: Pb # 45 coordinates: [ 0.394964490000000, 0.338267210000000, 0.724128010000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 46 coordinates: [ 0.197864090000000, 0.193065010000000, 0.442328770000000 ] mass: 207.200000 reduced_to: 46 - symbol: Pb # 47 coordinates: [ 0.804818300000000, 0.492390440000000, 0.275449980000000 ] mass: 207.200000 reduced_to: 47 - symbol: Pb # 48 coordinates: [ 0.605035510000000, 0.661732790000000, 0.275871990000000 ] mass: 207.200000 reduced_to: 48 - symbol: Pb # 49 coordinates: [ 0.058638670000000, 0.898647320000000, 0.742829010000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 50 coordinates: [ 0.605035510000000, 0.838267210000000, 0.775871990000000 ] mass: 207.200000 reduced_to: 50 - symbol: Pb # 51 coordinates: [ 0.176282660000000, 0.515389890000000, 0.904124880000000 ] mass: 207.200000 reduced_to: 51 - symbol: Pb # 52 coordinates: [ 0.802135910000000, 0.806934990000000, 0.557671230000000 ] mass: 207.200000 reduced_to: 52supercell: lattice: - [ 19.875033779999999, 0.000000000000000, -0.040621020000000 ] # a - [ 0.000000000000000, 14.600833039999999, 0.000000000000000 ] # b - [ -7.288059690000000, 0.000000000000000, 15.399336820000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.315577925000000, 0.264892710000000, 0.117801710000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.815577925000000, 0.264892710000000, 0.117801710000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.383239415000000, 0.538597150000000, 0.509853390000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.883239415000000, 0.538597150000000, 0.509853390000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.135848145000000, 0.065450110000000, 0.657158140000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.635848145000000, 0.065450110000000, 0.657158140000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.116760585000000, 0.461402850000000, 0.490146610000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.616760585000000, 0.461402850000000, 0.490146610000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.105135765000000, 0.733060360000000, 0.099327780000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.605135765000000, 0.733060360000000, 0.099327780000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.315577925000000, 0.235107290000000, 0.617801710000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.815577925000000, 0.235107290000000, 0.617801710000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.116760585000000, 0.038597150000000, 0.990146610000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.616760585000000, 0.038597150000000, 0.990146610000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.394864235000000, 0.233060360000000, 0.400672220000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.894864235000000, 0.233060360000000, 0.400672220000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 17 coordinates: [ 0.364151855000000, 0.565450110000000, 0.842841860000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.864151855000000, 0.565450110000000, 0.842841860000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.394864235000000, 0.266939640000000, 0.900672220000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.894864235000000, 0.266939640000000, 0.900672220000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 21 coordinates: [ 0.105135765000000, 0.766939640000000, 0.599327780000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.605135765000000, 0.766939640000000, 0.599327780000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.135848145000000, 0.434549890000000, 0.157158140000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.635848145000000, 0.434549890000000, 0.157158140000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 25 coordinates: [ 0.184422075000000, 0.735107290000000, 0.882198290000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.684422075000000, 0.735107290000000, 0.882198290000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.364151855000000, 0.934549890000000, 0.342841860000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.864151855000000, 0.934549890000000, 0.342841860000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 29 coordinates: [ 0.184422075000000, 0.764892710000000, 0.382198290000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.684422075000000, 0.764892710000000, 0.382198290000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.383239415000000, 0.961402850000000, 0.009853390000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 32 coordinates: [ 0.883239415000000, 0.961402850000000, 0.009853390000000 ] mass: 132.905452 reduced_to: 31 - symbol: Pb # 33 coordinates: [ 0.195960235000000, 0.294900400000000, 0.366280920000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.695960235000000, 0.294900400000000, 0.366280920000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.411858670000000, 0.015389890000000, 0.595875120000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 36 coordinates: [ 0.911858670000000, 0.015389890000000, 0.595875120000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 37 coordinates: [ 0.304039765000000, 0.794900400000000, 0.133719080000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.804039765000000, 0.794900400000000, 0.133719080000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.470680665000000, 0.398647320000000, 0.757170990000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 40 coordinates: [ 0.970680665000000, 0.398647320000000, 0.757170990000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 41 coordinates: [ 0.304039765000000, 0.705099600000000, 0.633719080000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.804039765000000, 0.705099600000000, 0.633719080000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.229193240000000, 0.082137410000000, 0.407847880000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 44 coordinates: [ 0.729193240000000, 0.082137410000000, 0.407847880000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 45 coordinates: [ 0.088141330000000, 0.984610110000000, 0.404124880000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 46 coordinates: [ 0.588141330000000, 0.984610110000000, 0.404124880000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 47 coordinates: [ 0.097590850000000, 0.992390440000000, 0.224550020000000 ] mass: 207.200000 reduced_to: 47 - symbol: Pb # 48 coordinates: [ 0.597590850000000, 0.992390440000000, 0.224550020000000 ] mass: 207.200000 reduced_to: 47 - symbol: Pb # 49 coordinates: [ 0.022456010000000, 0.193090510000000, 0.770762390000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 50 coordinates: [ 0.522456010000000, 0.193090510000000, 0.770762390000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 51 coordinates: [ 0.473601780000000, 0.821057270000000, 0.875299910000000 ] mass: 207.200000 reduced_to: 51 - symbol: Pb # 52 coordinates: [ 0.973601780000000, 0.821057270000000, 0.875299910000000 ] mass: 207.200000 reduced_to: 51 - symbol: Pb # 53 coordinates: [ 0.473601780000000, 0.678942730000000, 0.375299910000000 ] mass: 207.200000 reduced_to: 53 - symbol: Pb # 54 coordinates: [ 0.973601780000000, 0.678942730000000, 0.375299910000000 ] mass: 207.200000 reduced_to: 53 - symbol: Pb # 55 coordinates: [ 0.029319335000000, 0.601352680000000, 0.242829010000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 56 coordinates: [ 0.529319335000000, 0.601352680000000, 0.242829010000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 57 coordinates: [ 0.477543990000000, 0.693090510000000, 0.729237610000000 ] mass: 207.200000 reduced_to: 57 - symbol: Pb # 58 coordinates: [ 0.977543990000000, 0.693090510000000, 0.729237610000000 ] mass: 207.200000 reduced_to: 57 - symbol: Pb # 59 coordinates: [ 0.270806760000000, 0.582137410000000, 0.092152120000000 ] mass: 207.200000 reduced_to: 59 - symbol: Pb # 60 coordinates: [ 0.770806760000000, 0.582137410000000, 0.092152120000000 ] mass: 207.200000 reduced_to: 59 - symbol: Pb # 61 coordinates: [ 0.026398220000000, 0.321057270000000, 0.624700090000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 62 coordinates: [ 0.526398220000000, 0.321057270000000, 0.624700090000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 63 coordinates: [ 0.402409150000000, 0.007609560000000, 0.775449980000000 ] mass: 207.200000 reduced_to: 63 - symbol: Pb # 64 coordinates: [ 0.902409150000000, 0.007609560000000, 0.775449980000000 ] mass: 207.200000 reduced_to: 63 - symbol: Pb # 65 coordinates: [ 0.270806760000000, 0.917862590000000, 0.592152120000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 66 coordinates: [ 0.770806760000000, 0.917862590000000, 0.592152120000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 67 coordinates: [ 0.195960235000000, 0.205099600000000, 0.866280920000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 68 coordinates: [ 0.695960235000000, 0.205099600000000, 0.866280920000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 69 coordinates: [ 0.026398220000000, 0.178942730000000, 0.124700090000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 70 coordinates: [ 0.526398220000000, 0.178942730000000, 0.124700090000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 71 coordinates: [ 0.197482245000000, 0.161732790000000, 0.224128010000000 ] mass: 207.200000 reduced_to: 71 - symbol: Pb # 72 coordinates: [ 0.697482245000000, 0.161732790000000, 0.224128010000000 ] mass: 207.200000 reduced_to: 71 - symbol: Pb # 73 coordinates: [ 0.229193240000000, 0.417862590000000, 0.907847880000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 74 coordinates: [ 0.729193240000000, 0.417862590000000, 0.907847880000000 ] mass: 207.200000 reduced_to: 73 - 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