# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8422b0be-a04a-408d-b121-070217ad96d7/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 Na6PbO5 / Cmcm (63) / materials id 557401](https://mdr.nims.go.jp/datasets/d4450c03-898d-4e08-853b-1e20ea640173) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.339992850000000, -2.852621910000000, 0.000000000000000 ] # a - [ 5.339992850000000, 2.852621910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.935435740000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.679395420000000, 0.320604580000000, 0.940172890000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.679395420000000, 0.320604580000000, 0.559827110000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.320604580000000, 0.679395420000000, 0.440172890000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.166404470000000, 0.429700450000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.780886320000000, 0.780886320000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.570299550000000, 0.833595530000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.219113680000000, 0.219113680000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.320604580000000, 0.679395420000000, 0.059827110000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.429700450000000, 0.166404470000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.219113680000000, 0.219113680000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.780886320000000, 0.780886320000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.833595530000000, 0.570299550000000, 0.750000000000000 ] mass: 22.989769 - symbol: Pb # 13 coordinates: [ 0.792750820000000, 0.207249180000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.207249180000000, 0.792750820000000, 0.750000000000000 ] mass: 207.200000 - symbol: O # 15 coordinates: [ 0.834121230000000, 0.165878770000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.834296400000000, 0.444424100000000, 0.113889060000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.555575900000000, 0.165703600000000, 0.386110940000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.834296400000000, 0.444424100000000, 0.386110940000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.165703600000000, 0.555575900000000, 0.613889060000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.165703600000000, 0.555575900000000, 0.886110940000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.555575900000000, 0.165703600000000, 0.113889060000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.444424100000000, 0.834296400000000, 0.886110940000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.165878770000000, 0.834121230000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.444424100000000, 0.834296400000000, 0.613889060000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.093633084171639, -0.175277346867184, 0.000000000000000 ] # a* - [ 0.093633084171639, 0.175277346867184, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.091445830214352 ] # c*unit_cell: lattice: - [ 10.679985700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.705243820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.935435740000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.820604580000000, 0.940172890000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.820604580000000, 0.559827110000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.179395420000000, 0.440172890000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.798052460000000, 0.631647990000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.780886320000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.701947540000000, 0.131647990000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.719113680000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.179395420000000, 0.059827110000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.798052460000000, 0.368352010000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.719113680000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.780886320000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.701947540000000, 0.868352010000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.320604580000000, 0.940172890000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.320604580000000, 0.559827110000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.679395420000000, 0.440172890000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.298052460000000, 0.131647990000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 17 coordinates: [ 0.280886320000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.201947540000000, 0.631647990000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 19 coordinates: [ 0.219113680000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 20 coordinates: [ 0.000000000000000, 0.679395420000000, 0.059827110000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 21 coordinates: [ 0.298052460000000, 0.868352010000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 22 coordinates: [ 0.219113680000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 23 coordinates: [ 0.280886320000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 24 coordinates: [ 0.201947540000000, 0.368352010000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Pb # 25 coordinates: [ 0.500000000000000, 0.707249180000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.500000000000000, 0.292750820000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 27 coordinates: [ 0.000000000000000, 0.207249180000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.000000000000000, 0.792750820000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 26 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.665878770000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.639360250000000, 0.805063850000000, 0.113889060000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.860639750000000, 0.305063850000000, 0.386110940000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.639360250000000, 0.805063850000000, 0.386110940000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.860639750000000, 0.694936150000000, 0.613889060000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.860639750000000, 0.694936150000000, 0.886110940000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.860639750000000, 0.305063850000000, 0.113889060000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.639360250000000, 0.194936150000000, 0.886110940000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.500000000000000, 0.334121230000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.639360250000000, 0.194936150000000, 0.613889060000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.165878770000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 40 coordinates: [ 0.139360250000000, 0.305063850000000, 0.113889060000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 41 coordinates: [ 0.360639750000000, 0.805063850000000, 0.386110940000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 42 coordinates: [ 0.139360250000000, 0.305063850000000, 0.386110940000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 43 coordinates: [ 0.360639750000000, 0.194936150000000, 0.613889060000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 44 coordinates: [ 0.360639750000000, 0.194936150000000, 0.886110940000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 45 coordinates: [ 0.360639750000000, 0.805063850000000, 0.113889060000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 46 coordinates: [ 0.139360250000000, 0.694936150000000, 0.886110940000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.834121230000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 48 coordinates: [ 0.139360250000000, 0.694936150000000, 0.613889060000000 ] mass: 15.999400 reduced_to: 38supercell: lattice: - [ 10.679985700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.410487639999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.935435740000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.410302290000000, 0.940172890000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.910302290000000, 0.940172890000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.410302290000000, 0.559827110000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.910302290000000, 0.559827110000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.089697710000000, 0.440172890000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.589697710000000, 0.440172890000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.798052460000000, 0.315823995000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.798052460000000, 0.815823995000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.780886320000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.780886320000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.701947540000000, 0.065823995000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.701947540000000, 0.565823995000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.719113680000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.719113680000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.089697710000000, 0.059827110000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.589697710000000, 0.059827110000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.798052460000000, 0.184176005000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.798052460000000, 0.684176005000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.719113680000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.719113680000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.780886320000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.780886320000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.701947540000000, 0.434176005000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.701947540000000, 0.934176005000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.160302290000000, 0.940172890000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.000000000000000, 0.660302290000000, 0.940172890000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.160302290000000, 0.559827110000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.660302290000000, 0.559827110000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.339697710000000, 0.440172890000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 30 coordinates: [ 0.000000000000000, 0.839697710000000, 0.440172890000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 31 coordinates: [ 0.298052460000000, 0.065823995000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 32 coordinates: [ 0.298052460000000, 0.565823995000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 33 coordinates: [ 0.280886320000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 34 coordinates: [ 0.280886320000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 35 coordinates: [ 0.201947540000000, 0.315823995000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 36 coordinates: [ 0.201947540000000, 0.815823995000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 37 coordinates: [ 0.219113680000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 38 coordinates: [ 0.219113680000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 39 coordinates: [ 0.000000000000000, 0.339697710000000, 0.059827110000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 40 coordinates: [ 0.000000000000000, 0.839697710000000, 0.059827110000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 41 coordinates: [ 0.298052460000000, 0.434176005000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 42 coordinates: [ 0.298052460000000, 0.934176005000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 43 coordinates: [ 0.219113680000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 44 coordinates: [ 0.219113680000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 45 coordinates: [ 0.280886320000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 46 coordinates: [ 0.280886320000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 47 coordinates: [ 0.201947540000000, 0.184176005000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 48 coordinates: [ 0.201947540000000, 0.684176005000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Pb # 49 coordinates: [ 0.500000000000000, 0.353624590000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 50 coordinates: [ 0.500000000000000, 0.853624590000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 51 coordinates: [ 0.500000000000000, 0.146375410000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 51 - symbol: Pb # 52 coordinates: [ 0.500000000000000, 0.646375410000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 51 - symbol: Pb # 53 coordinates: [ 0.000000000000000, 0.103624590000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 54 coordinates: [ 0.000000000000000, 0.603624590000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 55 coordinates: [ 0.000000000000000, 0.396375410000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 51 - symbol: Pb # 56 coordinates: [ 0.000000000000000, 0.896375410000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 51 - symbol: O # 57 coordinates: [ 0.500000000000000, 0.332939385000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.832939385000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.639360250000000, 0.402531925000000, 0.113889060000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.639360250000000, 0.902531925000000, 0.113889060000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.860639750000000, 0.152531925000000, 0.386110940000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.860639750000000, 0.652531925000000, 0.386110940000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.639360250000000, 0.402531925000000, 0.386110940000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.639360250000000, 0.902531925000000, 0.386110940000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.860639750000000, 0.347468075000000, 0.613889060000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.860639750000000, 0.847468075000000, 0.613889060000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.860639750000000, 0.347468075000000, 0.886110940000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.860639750000000, 0.847468075000000, 0.886110940000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.860639750000000, 0.152531925000000, 0.113889060000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.860639750000000, 0.652531925000000, 0.113889060000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.639360250000000, 0.097468075000000, 0.886110940000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.639360250000000, 0.597468075000000, 0.886110940000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.500000000000000, 0.167060615000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.667060615000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.639360250000000, 0.097468075000000, 0.613889060000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.639360250000000, 0.597468075000000, 0.613889060000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.082939385000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 78 coordinates: [ 0.000000000000000, 0.582939385000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 79 coordinates: [ 0.139360250000000, 0.152531925000000, 0.113889060000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 80 coordinates: [ 0.139360250000000, 0.652531925000000, 0.113889060000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 81 coordinates: [ 0.360639750000000, 0.402531925000000, 0.386110940000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 82 coordinates: [ 0.360639750000000, 0.902531925000000, 0.386110940000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 83 coordinates: [ 0.139360250000000, 0.152531925000000, 0.386110940000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 84 coordinates: [ 0.139360250000000, 0.652531925000000, 0.386110940000000 ] mass: 15.999400 reduced_to: 63 - 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