# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/4aeb2458-89a3-4c8b-8cee-7b7606149db5/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 [Phono3py input data to calculate lattice thermal conductivities for rocksalt-SrO (PBE)](https://mdr.nims.go.jp/datasets/cd16f3d6-bee0-4f84-b120-a12789918487) ## Fulltext phono3py: version: "3.3.1" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.601952383541734, 2.601952383541733 ] # a - [ 2.601952383541734, 0.000000000000000, 2.601952383541733 ] # b - [ 2.601952383541734, 2.601952383541734, 0.000000000000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.192163393597314, 0.192163393597314, 0.192163393597314 ] # a* - [ 0.192163393597314, -0.192163393597314, 0.192163393597314 ] # b* - [ 0.192163393597314, 0.192163393597314, -0.192163393597314 ] # c*unit_cell: lattice: - [ 5.203904767083467, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.203904767083467, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.203904767083467 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5supercell: lattice: - [ 10.407809534166935, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.407809534166935, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.407809534166933 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: O # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 2.601952383541734, 2.601952383541733 ] # a - [ 2.601952383541734, 0.000000000000000, 2.601952383541733 ] # b - [ 2.601952383541734, 2.601952383541734, 0.000000000000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.192163393597314, 0.192163393597314, 0.192163393597314 ] # a* - [ 0.192163393597314, -0.192163393597314, 0.192163393597314 ] # b* - [ 0.192163393597314, 0.192163393597314, -0.192163393597314 ] # c*phonon_supercell: lattice: - [ 20.815619068333870, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.815619068333870, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.815619068333866 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 42 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 45 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 46 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 50 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 52 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 54 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 55 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 56 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 58 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 61 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 62 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 63 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 65 coordinates: [ 0.000000000000000, 0.125000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 66 coordinates: [ 0.250000000000000, 0.125000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 67 coordinates: [ 0.500000000000000, 0.125000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 68 coordinates: [ 0.750000000000000, 0.125000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 69 coordinates: [ 0.000000000000000, 0.375000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 70 coordinates: [ 0.250000000000000, 0.375000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 71 coordinates: [ 0.500000000000000, 0.375000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 72 coordinates: [ 0.750000000000000, 0.375000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 73 coordinates: [ 0.000000000000000, 0.625000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 74 coordinates: [ 0.250000000000000, 0.625000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 75 coordinates: [ 0.500000000000000, 0.625000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 76 coordinates: [ 0.750000000000000, 0.625000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 77 coordinates: [ 0.000000000000000, 0.875000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 78 coordinates: [ 0.250000000000000, 0.875000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 79 coordinates: [ 0.500000000000000, 0.875000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 80 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 81 coordinates: [ 0.000000000000000, 0.125000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 82 coordinates: [ 0.250000000000000, 0.125000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 83 coordinates: [ 0.500000000000000, 0.125000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 84 coordinates: [ 0.750000000000000, 0.125000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 85 coordinates: [ 0.000000000000000, 0.375000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 86 coordinates: [ 0.250000000000000, 0.375000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 87 coordinates: [ 0.500000000000000, 0.375000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 88 coordinates: [ 0.750000000000000, 0.375000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 89 coordinates: [ 0.000000000000000, 0.625000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 90 coordinates: [ 0.250000000000000, 0.625000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 91 coordinates: [ 0.500000000000000, 0.625000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - 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