# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5b042e22-cec0-45c5-8304-7a75e9e63121/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 LaPb6BrO7 / Cmcm (63) / materials id 560665](https://mdr.nims.go.jp/datasets/37218ccf-acce-4123-b5c2-5781f0ce8e30) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.784392010000000, -8.012534160000000, 0.000000000000000 ] # a - [ 4.784392010000000, 8.012534160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.146367520000000 ] # c points: - symbol: La # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 - symbol: Pb # 3 coordinates: [ 0.604822210000000, 0.809635510000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.809635510000000, 0.604822210000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.395177790000000, 0.190364490000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.190364490000000, 0.395177790000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.373924460000000, 0.104368280000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.234234380000000, 0.765765620000000, 0.014479870000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.234234380000000, 0.765765620000000, 0.485520130000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.895631720000000, 0.626075540000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.765765620000000, 0.234234380000000, 0.514479870000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.626075540000000, 0.895631720000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.765765620000000, 0.234234380000000, 0.985520130000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.104368280000000, 0.373924460000000, 0.250000000000000 ] mass: 207.200000 - symbol: Br # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: O # 17 coordinates: [ 0.856679990000000, 0.838386370000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.020383410000000, 0.284895150000000, 0.529355820000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.020383410000000, 0.284895150000000, 0.970644180000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.143320010000000, 0.161613630000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.715104850000000, 0.979616590000000, 0.529355820000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.194357920000000, 0.805642080000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.979616590000000, 0.715104850000000, 0.470644180000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.838386370000000, 0.856679990000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.161613630000000, 0.143320010000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.715104850000000, 0.979616590000000, 0.970644180000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.979616590000000, 0.715104850000000, 0.029355820000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.284895150000000, 0.020383410000000, 0.029355820000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.805642080000000, 0.194357920000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.284895150000000, 0.020383410000000, 0.470644180000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.104506486708224, -0.062402230058012, 0.000000000000000 ] # a* - [ 0.104506486708224, 0.062402230058012, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.122754098381262 ] # c*unit_cell: lattice: - [ 9.568784020000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.025068319999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.146367520000000 ] # c points: - symbol: La # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: Pb # 5 coordinates: [ 0.707228860000000, 0.102406650000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.707228860000000, 0.897593350000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.292771140000000, 0.897593350000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.292771140000000, 0.102406650000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.239146370000000, 0.865221910000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.500000000000000, 0.265765620000000, 0.014479870000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.500000000000000, 0.265765620000000, 0.485520130000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.760853630000000, 0.865221910000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.500000000000000, 0.734234380000000, 0.514479870000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.760853630000000, 0.134778090000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.500000000000000, 0.734234380000000, 0.985520130000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.239146370000000, 0.134778090000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.207228860000000, 0.602406650000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 18 coordinates: [ 0.207228860000000, 0.397593350000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 19 coordinates: [ 0.792771140000000, 0.397593350000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 20 coordinates: [ 0.792771140000000, 0.602406650000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 21 coordinates: [ 0.739146370000000, 0.365221910000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 9 - 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symbol: Br # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 30 - symbol: O # 33 coordinates: [ 0.847533180000000, 0.990853190000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.152639280000000, 0.132255870000000, 0.529355820000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.152639280000000, 0.132255870000000, 0.970644180000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.152466820000000, 0.009146810000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.847360720000000, 0.132255870000000, 0.529355820000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.305642080000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.847360720000000, 0.867744130000000, 0.470644180000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.847533180000000, 0.009146810000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.152466820000000, 0.990853190000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.847360720000000, 0.132255870000000, 0.970644180000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.847360720000000, 0.867744130000000, 0.029355820000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.152639280000000, 0.867744130000000, 0.029355820000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.500000000000000, 0.694357920000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.152639280000000, 0.867744130000000, 0.470644180000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.347533180000000, 0.490853190000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 48 coordinates: [ 0.652639280000000, 0.632255870000000, 0.529355820000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 49 coordinates: [ 0.652639280000000, 0.632255870000000, 0.970644180000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 50 coordinates: [ 0.652466820000000, 0.509146810000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 51 coordinates: [ 0.347360720000000, 0.632255870000000, 0.529355820000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.805642080000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 53 coordinates: [ 0.347360720000000, 0.367744130000000, 0.470644180000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 54 coordinates: [ 0.347533180000000, 0.509146810000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 55 coordinates: [ 0.652466820000000, 0.490853190000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 56 coordinates: [ 0.347360720000000, 0.632255870000000, 0.970644180000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 57 coordinates: [ 0.347360720000000, 0.367744130000000, 0.029355820000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 58 coordinates: [ 0.652639280000000, 0.367744130000000, 0.029355820000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.194357920000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 60 coordinates: [ 0.652639280000000, 0.367744130000000, 0.470644180000000 ] mass: 15.999400 reduced_to: 46supercell: lattice: - [ 9.568784020000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.025068319999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.292735040000000 ] # c points: - symbol: La # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: Pb # 9 coordinates: [ 0.707228860000000, 0.102406650000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.707228860000000, 0.102406650000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.707228860000000, 0.897593350000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.707228860000000, 0.897593350000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 13 coordinates: [ 0.292771140000000, 0.897593350000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.292771140000000, 0.897593350000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.292771140000000, 0.102406650000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.292771140000000, 0.102406650000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 17 coordinates: [ 0.239146370000000, 0.865221910000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.239146370000000, 0.865221910000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.500000000000000, 0.265765620000000, 0.007239935000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.500000000000000, 0.265765620000000, 0.507239935000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 21 coordinates: [ 0.500000000000000, 0.265765620000000, 0.242760065000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.500000000000000, 0.265765620000000, 0.742760065000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.760853630000000, 0.865221910000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.760853630000000, 0.865221910000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 25 coordinates: [ 0.500000000000000, 0.734234380000000, 0.257239935000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.500000000000000, 0.734234380000000, 0.757239935000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.760853630000000, 0.134778090000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.760853630000000, 0.134778090000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 29 coordinates: [ 0.500000000000000, 0.734234380000000, 0.492760065000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.500000000000000, 0.734234380000000, 0.992760065000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.239146370000000, 0.134778090000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.239146370000000, 0.134778090000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 33 coordinates: [ 0.207228860000000, 0.602406650000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 34 coordinates: [ 0.207228860000000, 0.602406650000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 35 coordinates: [ 0.207228860000000, 0.397593350000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 36 coordinates: [ 0.207228860000000, 0.397593350000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 37 coordinates: [ 0.792771140000000, 0.397593350000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 38 coordinates: [ 0.792771140000000, 0.397593350000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 39 coordinates: [ 0.792771140000000, 0.602406650000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 40 coordinates: [ 0.792771140000000, 0.602406650000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 41 coordinates: [ 0.739146370000000, 0.365221910000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 42 coordinates: [ 0.739146370000000, 0.365221910000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 43 coordinates: [ 0.000000000000000, 0.765765620000000, 0.007239935000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 44 coordinates: [ 0.000000000000000, 0.765765620000000, 0.507239935000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 45 coordinates: [ 0.000000000000000, 0.765765620000000, 0.242760065000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 46 coordinates: [ 0.000000000000000, 0.765765620000000, 0.742760065000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 47 coordinates: [ 0.260853630000000, 0.365221910000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 48 coordinates: [ 0.260853630000000, 0.365221910000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 49 coordinates: [ 0.000000000000000, 0.234234380000000, 0.257239935000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 50 coordinates: [ 0.000000000000000, 0.234234380000000, 0.757239935000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 51 coordinates: [ 0.260853630000000, 0.634778090000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 52 coordinates: [ 0.260853630000000, 0.634778090000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 53 coordinates: [ 0.000000000000000, 0.234234380000000, 0.492760065000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 54 coordinates: [ 0.000000000000000, 0.234234380000000, 0.992760065000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 55 coordinates: [ 0.739146370000000, 0.634778090000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 56 coordinates: [ 0.739146370000000, 0.634778090000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 31 - symbol: Br # 57 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 60 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 61 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 62 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 64 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 59 - symbol: O # 65 coordinates: [ 0.847533180000000, 0.990853190000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.847533180000000, 0.990853190000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.152639280000000, 0.132255870000000, 0.264677910000000 ] mass: 15.999400 reduced_to: 67 - 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