# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/11194065-89b7-4b68-b2ed-0591d1a92a35/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 Al2Si2Pb2O9 / Pbcn (60) / materials id 561246](https://mdr.nims.go.jp/datasets/c0a3339c-bec6-4549-af43-c36e9cd279f5) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.893992740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.711359399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.766218280000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.853560160000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.353560160000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.146439840000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.646439840000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Si # 9 coordinates: [ 0.717426970000000, 0.588326030000000, 0.251710100000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.217426970000000, 0.088326030000000, 0.248289900000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.282573030000000, 0.411673970000000, 0.748289900000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.217426970000000, 0.911673970000000, 0.748289900000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.717426970000000, 0.411673970000000, 0.751710100000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.282573030000000, 0.588326030000000, 0.248289900000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.782573030000000, 0.911673970000000, 0.751710100000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.782573030000000, 0.088326030000000, 0.251710100000000 ] mass: 28.085500 - symbol: Pb # 17 coordinates: [ 0.047124910000000, 0.195441760000000, 0.548701040000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.047124910000000, 0.804558240000000, 0.048701040000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.452875090000000, 0.304558240000000, 0.048701040000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.547124910000000, 0.695441760000000, 0.951298960000000 ] mass: 207.200000 - symbol: Pb # 21 coordinates: [ 0.952875090000000, 0.195441760000000, 0.951298960000000 ] mass: 207.200000 - symbol: Pb # 22 coordinates: [ 0.547124910000000, 0.304558240000000, 0.451298960000000 ] mass: 207.200000 - symbol: Pb # 23 coordinates: [ 0.952875090000000, 0.804558240000000, 0.451298960000000 ] mass: 207.200000 - symbol: Pb # 24 coordinates: [ 0.452875090000000, 0.695441760000000, 0.548701040000000 ] mass: 207.200000 - symbol: O # 25 coordinates: [ 0.691796690000000, 0.893347000000000, 0.905100260000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.387888780000000, 0.141510200000000, 0.577233780000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.308203310000000, 0.893347000000000, 0.594899740000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.612111220000000, 0.858489800000000, 0.422766220000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.478772290000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.887888780000000, 0.358489800000000, 0.422766220000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.348930530000000, 0.008085730000000, 0.836721980000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.308203310000000, 0.106653000000000, 0.094899740000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.684510330000000, 0.726730500000000, 0.182848210000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.184510330000000, 0.773269500000000, 0.817151790000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.348930530000000, 0.991914270000000, 0.336721980000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.151069470000000, 0.508085730000000, 0.836721980000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.112111220000000, 0.358489800000000, 0.077233780000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.848930530000000, 0.508085730000000, 0.663278020000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.684510330000000, 0.273269500000000, 0.682848210000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.315489670000000, 0.726730500000000, 0.317151790000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.191796690000000, 0.606653000000000, 0.094899740000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.315489670000000, 0.273269500000000, 0.817151790000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.184510330000000, 0.226730500000000, 0.317151790000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.387888780000000, 0.858489800000000, 0.077233780000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.978772290000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.887888780000000, 0.641510200000000, 0.922766220000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.848930530000000, 0.491914270000000, 0.163278020000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.112111220000000, 0.641510200000000, 0.577233780000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.808203310000000, 0.606653000000000, 0.405100260000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.151069470000000, 0.491914270000000, 0.336721980000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.612111220000000, 0.141510200000000, 0.922766220000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.191796690000000, 0.393347000000000, 0.594899740000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.691796690000000, 0.106653000000000, 0.405100260000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.815489670000000, 0.773269500000000, 0.682848210000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.808203310000000, 0.393347000000000, 0.905100260000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.651069470000000, 0.991914270000000, 0.163278020000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.651069470000000, 0.008085730000000, 0.663278020000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.000000000000000, 0.021227710000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.815489670000000, 0.226730500000000, 0.182848210000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.521227710000000, 0.250000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.145053822612526, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.093358831746417, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.102393779386221 ] # c*unit_cell: lattice: - [ 6.893992740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.711359399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.766218280000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.853560160000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.353560160000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.146439840000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.646439840000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.717426970000000, 0.588326030000000, 0.251710100000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.217426970000000, 0.088326030000000, 0.248289900000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.282573030000000, 0.411673970000000, 0.748289900000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.217426970000000, 0.911673970000000, 0.748289900000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.717426970000000, 0.411673970000000, 0.751710100000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.282573030000000, 0.588326030000000, 0.248289900000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.782573030000000, 0.911673970000000, 0.751710100000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.782573030000000, 0.088326030000000, 0.251710100000000 ] mass: 28.085500 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.047124910000000, 0.195441760000000, 0.548701040000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.047124910000000, 0.804558240000000, 0.048701040000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.452875090000000, 0.304558240000000, 0.048701040000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.547124910000000, 0.695441760000000, 0.951298960000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.952875090000000, 0.195441760000000, 0.951298960000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.547124910000000, 0.304558240000000, 0.451298960000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.952875090000000, 0.804558240000000, 0.451298960000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.452875090000000, 0.695441760000000, 0.548701040000000 ] mass: 207.200000 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.691796690000000, 0.893347000000000, 0.905100260000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.387888780000000, 0.141510200000000, 0.577233780000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.308203310000000, 0.893347000000000, 0.594899740000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.612111220000000, 0.858489800000000, 0.422766220000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.478772290000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.887888780000000, 0.358489800000000, 0.422766220000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.348930530000000, 0.008085730000000, 0.836721980000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.308203310000000, 0.106653000000000, 0.094899740000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.684510330000000, 0.726730500000000, 0.182848210000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.184510330000000, 0.773269500000000, 0.817151790000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.348930530000000, 0.991914270000000, 0.336721980000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.151069470000000, 0.508085730000000, 0.836721980000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.112111220000000, 0.358489800000000, 0.077233780000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.848930530000000, 0.508085730000000, 0.663278020000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.684510330000000, 0.273269500000000, 0.682848210000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.315489670000000, 0.726730500000000, 0.317151790000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.191796690000000, 0.606653000000000, 0.094899740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.315489670000000, 0.273269500000000, 0.817151790000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.184510330000000, 0.226730500000000, 0.317151790000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.387888780000000, 0.858489800000000, 0.077233780000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.978772290000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.887888780000000, 0.641510200000000, 0.922766220000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.848930530000000, 0.491914270000000, 0.163278020000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.112111220000000, 0.641510200000000, 0.577233780000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.808203310000000, 0.606653000000000, 0.405100260000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.151069470000000, 0.491914270000000, 0.336721980000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.612111220000000, 0.141510200000000, 0.922766220000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.191796690000000, 0.393347000000000, 0.594899740000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.691796690000000, 0.106653000000000, 0.405100260000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.815489670000000, 0.773269500000000, 0.682848210000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.808203310000000, 0.393347000000000, 0.905100260000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.651069470000000, 0.991914270000000, 0.163278020000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.651069470000000, 0.008085730000000, 0.663278020000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.000000000000000, 0.021227710000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.815489670000000, 0.226730500000000, 0.182848210000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.521227710000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 60supercell: lattice: - [ 13.787985480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.711359399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.766218280000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.250000000000000, 0.853560160000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.750000000000000, 0.853560160000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.353560160000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.353560160000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.250000000000000, 0.146439840000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.750000000000000, 0.146439840000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.646439840000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.646439840000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.358713485000000, 0.588326030000000, 0.251710100000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.858713485000000, 0.588326030000000, 0.251710100000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.108713485000000, 0.088326030000000, 0.248289900000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.608713485000000, 0.088326030000000, 0.248289900000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.141286515000000, 0.411673970000000, 0.748289900000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.641286515000000, 0.411673970000000, 0.748289900000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.108713485000000, 0.911673970000000, 0.748289900000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.608713485000000, 0.911673970000000, 0.748289900000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.358713485000000, 0.411673970000000, 0.751710100000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.858713485000000, 0.411673970000000, 0.751710100000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.141286515000000, 0.588326030000000, 0.248289900000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.641286515000000, 0.588326030000000, 0.248289900000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.391286515000000, 0.911673970000000, 0.751710100000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.891286515000000, 0.911673970000000, 0.751710100000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.391286515000000, 0.088326030000000, 0.251710100000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.891286515000000, 0.088326030000000, 0.251710100000000 ] mass: 28.085500 reduced_to: 31 - symbol: Pb # 33 coordinates: [ 0.023562455000000, 0.195441760000000, 0.548701040000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.523562455000000, 0.195441760000000, 0.548701040000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.023562455000000, 0.804558240000000, 0.048701040000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 36 coordinates: [ 0.523562455000000, 0.804558240000000, 0.048701040000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 37 coordinates: [ 0.226437545000000, 0.304558240000000, 0.048701040000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.726437545000000, 0.304558240000000, 0.048701040000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.273562455000000, 0.695441760000000, 0.951298960000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 40 coordinates: [ 0.773562455000000, 0.695441760000000, 0.951298960000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 41 coordinates: [ 0.476437545000000, 0.195441760000000, 0.951298960000000 ] mass: 207.200000 reduced_to: 41 - 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