# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/51415b33-30ea-4ad1-8c06-1be2e583debe/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 SiO2 / Pmma (51) / materials id 639695](https://mdr.nims.go.jp/datasets/cd13c2d4-e606-4b90-9f14-2293207a4cd3) ## 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: "Pmma" number: 51 Hall_symbol: "-P 2a 2a"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 14.382563590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.193399390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.089674590000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.140893070000000, 0.215971520000000, 0.341694940000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.640893070000000, 0.784028480000000, 0.658305060000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.859106930000000, 0.215971520000000, 0.658305060000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.359106930000000, 0.784028480000000, 0.341694940000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.859106930000000, 0.784028480000000, 0.658305060000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.359106930000000, 0.215971520000000, 0.341694940000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.140893070000000, 0.784028480000000, 0.341694940000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.640893070000000, 0.215971520000000, 0.658305060000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.142810480000000, 0.500000000000000, 0.597014900000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.642810480000000, 0.500000000000000, 0.402985100000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.857189520000000, 0.500000000000000, 0.402985100000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.357189520000000, 0.500000000000000, 0.597014900000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.020739520000000, 0.500000000000000, 0.173132560000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.520739520000000, 0.500000000000000, 0.826867440000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.979260480000000, 0.500000000000000, 0.826867440000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.479260480000000, 0.500000000000000, 0.173132560000000 ] mass: 28.085500 - symbol: O # 17 coordinates: [ 0.079584340000000, 0.314483210000000, 0.214409770000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.579584340000000, 0.685516790000000, 0.785590230000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.920415660000000, 0.314483210000000, 0.785590230000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.420415660000000, 0.685516790000000, 0.214409770000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.920415660000000, 0.685516790000000, 0.785590230000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.420415660000000, 0.314483210000000, 0.214409770000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.079584340000000, 0.685516790000000, 0.214409770000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.579584340000000, 0.314483210000000, 0.785590230000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.111384090000000, 0.000000000000000, 0.354084500000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.611384090000000, 0.000000000000000, 0.645915500000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.888615910000000, 0.000000000000000, 0.645915500000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.388615910000000, 0.000000000000000, 0.354084500000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.121649950000000, 0.314928600000000, 0.499654230000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.621649950000000, 0.685071400000000, 0.500345770000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.878350050000000, 0.314928600000000, 0.500345770000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.378350050000000, 0.685071400000000, 0.499654230000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.878350050000000, 0.685071400000000, 0.500345770000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.378350050000000, 0.314928600000000, 0.499654230000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.121649950000000, 0.685071400000000, 0.499654230000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.621649950000000, 0.314928600000000, 0.500345770000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.250000000000000, 0.235244110000000, 0.298104920000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.750000000000000, 0.764755890000000, 0.701895080000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.750000000000000, 0.235244110000000, 0.701895080000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.250000000000000, 0.764755890000000, 0.298104920000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.077571310000000, 0.500000000000000, 0.740418600000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.577571310000000, 0.500000000000000, 0.259581400000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.922428690000000, 0.500000000000000, 0.259581400000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.422428690000000, 0.500000000000000, 0.740418600000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.500000000000000, 0.651693430000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.500000000000000, 0.348306570000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.069528634011762, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.139016332304607, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.110014939489710 ] # c*unit_cell: lattice: - [ 14.382563590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.193399390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.089674590000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.140893070000000, 0.215971520000000, 0.341694940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.640893070000000, 0.784028480000000, 0.658305060000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.859106930000000, 0.215971520000000, 0.658305060000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.359106930000000, 0.784028480000000, 0.341694940000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.859106930000000, 0.784028480000000, 0.658305060000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.359106930000000, 0.215971520000000, 0.341694940000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.140893070000000, 0.784028480000000, 0.341694940000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.640893070000000, 0.215971520000000, 0.658305060000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.142810480000000, 0.500000000000000, 0.597014900000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.642810480000000, 0.500000000000000, 0.402985100000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.857189520000000, 0.500000000000000, 0.402985100000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.357189520000000, 0.500000000000000, 0.597014900000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.020739520000000, 0.500000000000000, 0.173132560000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.520739520000000, 0.500000000000000, 0.826867440000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.979260480000000, 0.500000000000000, 0.826867440000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.479260480000000, 0.500000000000000, 0.173132560000000 ] mass: 28.085500 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.079584340000000, 0.314483210000000, 0.214409770000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.579584340000000, 0.685516790000000, 0.785590230000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.920415660000000, 0.314483210000000, 0.785590230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.420415660000000, 0.685516790000000, 0.214409770000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.920415660000000, 0.685516790000000, 0.785590230000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.420415660000000, 0.314483210000000, 0.214409770000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.079584340000000, 0.685516790000000, 0.214409770000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.579584340000000, 0.314483210000000, 0.785590230000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.111384090000000, 0.000000000000000, 0.354084500000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.611384090000000, 0.000000000000000, 0.645915500000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.888615910000000, 0.000000000000000, 0.645915500000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.388615910000000, 0.000000000000000, 0.354084500000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.121649950000000, 0.314928600000000, 0.499654230000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.621649950000000, 0.685071400000000, 0.500345770000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.878350050000000, 0.314928600000000, 0.500345770000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.378350050000000, 0.685071400000000, 0.499654230000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.878350050000000, 0.685071400000000, 0.500345770000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.378350050000000, 0.314928600000000, 0.499654230000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.121649950000000, 0.685071400000000, 0.499654230000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.621649950000000, 0.314928600000000, 0.500345770000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.250000000000000, 0.235244110000000, 0.298104920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.750000000000000, 0.764755890000000, 0.701895080000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.750000000000000, 0.235244110000000, 0.701895080000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.250000000000000, 0.764755890000000, 0.298104920000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.077571310000000, 0.500000000000000, 0.740418600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.577571310000000, 0.500000000000000, 0.259581400000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.922428690000000, 0.500000000000000, 0.259581400000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.422428690000000, 0.500000000000000, 0.740418600000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.500000000000000, 0.651693430000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.500000000000000, 0.348306570000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 14.382563590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.386798779999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.089674590000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.140893070000000, 0.107985760000000, 0.341694940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.140893070000000, 0.607985760000000, 0.341694940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.640893070000000, 0.392014240000000, 0.658305060000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.640893070000000, 0.892014240000000, 0.658305060000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.859106930000000, 0.107985760000000, 0.658305060000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.859106930000000, 0.607985760000000, 0.658305060000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.359106930000000, 0.392014240000000, 0.341694940000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.359106930000000, 0.892014240000000, 0.341694940000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.859106930000000, 0.392014240000000, 0.658305060000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.859106930000000, 0.892014240000000, 0.658305060000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.359106930000000, 0.107985760000000, 0.341694940000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.359106930000000, 0.607985760000000, 0.341694940000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.140893070000000, 0.392014240000000, 0.341694940000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.140893070000000, 0.892014240000000, 0.341694940000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.640893070000000, 0.107985760000000, 0.658305060000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.640893070000000, 0.607985760000000, 0.658305060000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.142810480000000, 0.250000000000000, 0.597014900000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.142810480000000, 0.750000000000000, 0.597014900000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.642810480000000, 0.250000000000000, 0.402985100000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.642810480000000, 0.750000000000000, 0.402985100000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.857189520000000, 0.250000000000000, 0.402985100000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.857189520000000, 0.750000000000000, 0.402985100000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.357189520000000, 0.250000000000000, 0.597014900000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.357189520000000, 0.750000000000000, 0.597014900000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.020739520000000, 0.250000000000000, 0.173132560000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.020739520000000, 0.750000000000000, 0.173132560000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.520739520000000, 0.250000000000000, 0.826867440000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.520739520000000, 0.750000000000000, 0.826867440000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.979260480000000, 0.250000000000000, 0.826867440000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.979260480000000, 0.750000000000000, 0.826867440000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.479260480000000, 0.250000000000000, 0.173132560000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.479260480000000, 0.750000000000000, 0.173132560000000 ] mass: 28.085500 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.079584340000000, 0.157241605000000, 0.214409770000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.079584340000000, 0.657241605000000, 0.214409770000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.579584340000000, 0.342758395000000, 0.785590230000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.579584340000000, 0.842758395000000, 0.785590230000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.920415660000000, 0.157241605000000, 0.785590230000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.920415660000000, 0.657241605000000, 0.785590230000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.420415660000000, 0.342758395000000, 0.214409770000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.420415660000000, 0.842758395000000, 0.214409770000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.920415660000000, 0.342758395000000, 0.785590230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.920415660000000, 0.842758395000000, 0.785590230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.420415660000000, 0.157241605000000, 0.214409770000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.420415660000000, 0.657241605000000, 0.214409770000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.079584340000000, 0.342758395000000, 0.214409770000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.079584340000000, 0.842758395000000, 0.214409770000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.579584340000000, 0.157241605000000, 0.785590230000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.579584340000000, 0.657241605000000, 0.785590230000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.111384090000000, 0.000000000000000, 0.354084500000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.111384090000000, 0.500000000000000, 0.354084500000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.611384090000000, 0.000000000000000, 0.645915500000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.611384090000000, 0.500000000000000, 0.645915500000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.888615910000000, 0.000000000000000, 0.645915500000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.888615910000000, 0.500000000000000, 0.645915500000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.388615910000000, 0.000000000000000, 0.354084500000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.388615910000000, 0.500000000000000, 0.354084500000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.121649950000000, 0.157464300000000, 0.499654230000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.121649950000000, 0.657464300000000, 0.499654230000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.621649950000000, 0.342535700000000, 0.500345770000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.621649950000000, 0.842535700000000, 0.500345770000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.878350050000000, 0.157464300000000, 0.500345770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.878350050000000, 0.657464300000000, 0.500345770000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.378350050000000, 0.342535700000000, 0.499654230000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.378350050000000, 0.842535700000000, 0.499654230000000 ] mass: 15.999400 reduced_to: 63 - 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