# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/068b7c67-5d30-423e-b3cf-30519d475ef8/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 LiSi6BiO14 / Ibam (72) / materials id 849779](https://mdr.nims.go.jp/datasets/c093eefb-c7db-46c8-b7c2-c8827f6a83d4) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.799305325000000, 7.710321065000000, 9.776616020000001 ] # a - [ 3.799305325000000, -7.710321065000000, 9.776616020000001 ] # b - [ 3.799305325000000, 7.710321065000000, -9.776616020000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Si # 5 coordinates: [ 0.868332220000000, 0.829094110000000, 0.697426330000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.631667780000000, 0.329094110000000, 0.960761890000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.334523300000000, 0.255054250000000, 0.589577550000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.723263420000000, 0.391958050000000, 0.816993610000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.776736580000000, 0.593730190000000, 0.668694630000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.074964440000000, 0.891958050000000, 0.668694630000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.425035560000000, 0.093730190000000, 0.816993610000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.834523300000000, 0.244945750000000, 0.079469050000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.973439490000000, 0.494003780000000, 0.764704310000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.229299470000000, 0.994003780000000, 0.520564290000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.270700530000000, 0.791264820000000, 0.764704310000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.526560510000000, 0.291264820000000, 0.520564290000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.729299470000000, 0.208735180000000, 0.235295690000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.026560510000000, 0.505996220000000, 0.235295690000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.770700530000000, 0.005996220000000, 0.479435710000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.473439490000000, 0.708735180000000, 0.479435710000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.165476700000000, 0.755054250000000, 0.920530950000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.223263420000000, 0.406269810000000, 0.331305370000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.574964440000000, 0.906269810000000, 0.183006390000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.276736580000000, 0.608041950000000, 0.183006390000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.925035560000000, 0.108041950000000, 0.331305370000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.665476700000000, 0.744945750000000, 0.410422450000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.368332220000000, 0.670905890000000, 0.039238110000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.131667780000000, 0.170905890000000, 0.302573670000000 ] mass: 28.085500 - symbol: Bi # 29 coordinates: [ 0.966547610000000, 0.750000000000000, 0.216547610000000 ] mass: 208.980400 - symbol: Bi # 30 coordinates: [ 0.466547610000000, 0.250000000000000, 0.216547610000000 ] mass: 208.980400 - symbol: Bi # 31 coordinates: [ 0.533452390000000, 0.750000000000000, 0.783452390000000 ] mass: 208.980400 - symbol: Bi # 32 coordinates: [ 0.033452390000000, 0.250000000000000, 0.783452390000000 ] mass: 208.980400 - symbol: O # 33 coordinates: [ 0.858711220000000, 0.688852050000000, 0.676726570000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.987874520000000, 0.818015350000000, 0.676726570000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.770367160000000, 0.750951830000000, 0.521318990000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.291370990000000, 0.269218020000000, 0.186453510000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.917235490000000, 0.895082520000000, 0.186453510000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.634719110000000, 0.541474720000000, 0.176193830000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.791370990000000, 0.604917480000000, 0.022152970000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.417235490000000, 0.230781980000000, 0.022152970000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.812912220000000, 0.286102190000000, 0.227204570000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.941102380000000, 0.414292350000000, 0.227204570000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.983257140000000, 0.444134080000000, 0.058103800000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.613969720000000, 0.074846660000000, 0.058103800000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.641288780000000, 0.318015350000000, 0.830140830000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.512125480000000, 0.188852050000000, 0.830140830000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.729632840000000, 0.250951830000000, 0.980584670000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.113969720000000, 0.055865920000000, 0.539123060000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.483257140000000, 0.425153340000000, 0.539123060000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.644367990000000, 0.380725100000000, 0.683481250000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.855632010000000, 0.539113260000000, 0.736357110000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.197243850000000, 0.880725100000000, 0.736357110000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.302756150000000, 0.039113260000000, 0.683481250000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.441102380000000, 0.213897810000000, 0.526810030000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.312912220000000, 0.085707650000000, 0.526810030000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.700682790000000, 0.397964280000000, 0.436716930000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.038752650000000, 0.736034140000000, 0.436716930000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.799317210000000, 0.236034140000000, 0.697281490000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.461247350000000, 0.897964280000000, 0.697281490000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.865280890000000, 0.041474720000000, 0.906755610000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.134719110000000, 0.958525280000000, 0.093244390000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.538752650000000, 0.102035720000000, 0.302718510000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.299317210000000, 0.602035720000000, 0.563283070000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.961247350000000, 0.263965860000000, 0.563283070000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.200682790000000, 0.763965860000000, 0.302718510000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.558897620000000, 0.786102190000000, 0.473189970000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.687087780000000, 0.914292350000000, 0.473189970000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.144367990000000, 0.460886740000000, 0.263642890000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.697243850000000, 0.960886740000000, 0.316518750000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.802756150000000, 0.119274900000000, 0.263642890000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.355632010000000, 0.619274900000000, 0.316518750000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.886030280000000, 0.944134080000000, 0.460876940000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.516742860000000, 0.574846660000000, 0.460876940000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.270367160000000, 0.749048170000000, 0.019415330000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.487874520000000, 0.811147950000000, 0.169859170000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.358711220000000, 0.681984650000000, 0.169859170000000 ] mass: 15.999400 - symbol: O # 77 coordinates: [ 0.016742860000000, 0.555865920000000, 0.941896200000000 ] mass: 15.999400 - symbol: O # 78 coordinates: [ 0.386030280000000, 0.925153340000000, 0.941896200000000 ] mass: 15.999400 - symbol: O # 79 coordinates: [ 0.187087780000000, 0.713897810000000, 0.772795430000000 ] mass: 15.999400 - symbol: O # 80 coordinates: [ 0.058897620000000, 0.585707650000000, 0.772795430000000 ] mass: 15.999400 - symbol: O # 81 coordinates: [ 0.582764510000000, 0.769218020000000, 0.977847030000000 ] mass: 15.999400 - symbol: O # 82 coordinates: [ 0.208629010000000, 0.395082520000000, 0.977847030000000 ] mass: 15.999400 - symbol: O # 83 coordinates: [ 0.365280890000000, 0.458525280000000, 0.823806170000000 ] mass: 15.999400 - symbol: O # 84 coordinates: [ 0.708629010000000, 0.730781980000000, 0.813546490000000 ] mass: 15.999400 - symbol: O # 85 coordinates: [ 0.082764510000000, 0.104917480000000, 0.813546490000000 ] mass: 15.999400 - symbol: O # 86 coordinates: [ 0.229632840000000, 0.249048170000000, 0.478681010000000 ] mass: 15.999400 - symbol: O # 87 coordinates: [ 0.141288780000000, 0.311147950000000, 0.323273430000000 ] mass: 15.999400 - symbol: O # 88 coordinates: [ 0.012125480000000, 0.181984650000000, 0.323273430000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.064848142611037, 0.051142440183510 ] # a* - [ 0.131603005609980, 0.000000000000000, 0.051142440183510 ] # b* - [ 0.131603005609979, 0.064848142611037, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.598610650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.420642129999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.553232040000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Si # 9 coordinates: [ 0.829094110000000, 0.868332220000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.329094110000000, 0.631667780000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.255054250000000, 0.334523300000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.242844120000000, 0.574149490000000, 0.149113930000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.242844120000000, 0.425850510000000, 0.350886070000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.242844120000000, 0.425850510000000, 0.649113930000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.242844120000000, 0.574149490000000, 0.850886070000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.244945750000000, 0.834523300000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.142634300000000, 0.622070010000000, 0.351369480000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.142634300000000, 0.377929990000000, 0.851369480000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.142634300000000, 0.622070010000000, 0.648630520000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.142634300000000, 0.377929990000000, 0.148630520000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.857365700000000, 0.377929990000000, 0.351369480000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.857365700000000, 0.377929990000000, 0.648630520000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.857365700000000, 0.622070010000000, 0.148630520000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.857365700000000, 0.622070010000000, 0.851369480000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.755054250000000, 0.165476700000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.757155880000000, 0.574149490000000, 0.649113930000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.757155880000000, 0.425850510000000, 0.149113930000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.757155880000000, 0.425850510000000, 0.850886070000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.757155880000000, 0.574149490000000, 0.350886070000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.744945750000000, 0.665476700000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.670905890000000, 0.368332220000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.170905890000000, 0.131667780000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.329094110000000, 0.368332220000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 34 coordinates: [ 0.829094110000000, 0.131667780000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 35 coordinates: [ 0.755054250000000, 0.834523300000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 36 coordinates: [ 0.742844120000000, 0.074149490000000, 0.649113930000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 37 coordinates: [ 0.742844120000000, 0.925850510000000, 0.850886070000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 38 coordinates: [ 0.742844120000000, 0.925850510000000, 0.149113930000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 39 coordinates: [ 0.742844120000000, 0.074149490000000, 0.350886070000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 40 coordinates: [ 0.744945750000000, 0.334523300000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 41 coordinates: [ 0.642634300000000, 0.122070010000000, 0.851369480000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 42 coordinates: [ 0.642634300000000, 0.877929990000000, 0.351369480000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 43 coordinates: [ 0.642634300000000, 0.122070010000000, 0.148630520000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 44 coordinates: [ 0.642634300000000, 0.877929990000000, 0.648630520000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 45 coordinates: [ 0.357365700000000, 0.877929990000000, 0.851369480000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 46 coordinates: [ 0.357365700000000, 0.877929990000000, 0.148630520000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 47 coordinates: [ 0.357365700000000, 0.122070010000000, 0.648630520000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 48 coordinates: [ 0.357365700000000, 0.122070010000000, 0.351369480000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 49 coordinates: [ 0.255054250000000, 0.665476700000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 50 coordinates: [ 0.257155880000000, 0.074149490000000, 0.149113930000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 51 coordinates: [ 0.257155880000000, 0.925850510000000, 0.649113930000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 52 coordinates: [ 0.257155880000000, 0.925850510000000, 0.350886070000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 53 coordinates: [ 0.257155880000000, 0.074149490000000, 0.850886070000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 54 coordinates: [ 0.244945750000000, 0.165476700000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 55 coordinates: [ 0.170905890000000, 0.868332220000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 56 coordinates: [ 0.670905890000000, 0.631667780000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 32 - symbol: Bi # 57 coordinates: [ 0.500000000000000, 0.716547610000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 57 - symbol: Bi # 58 coordinates: [ 0.500000000000000, 0.716547610000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 58 - symbol: Bi # 59 coordinates: [ 0.500000000000000, 0.283452390000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 59 - symbol: Bi # 60 coordinates: [ 0.500000000000000, 0.283452390000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 60 - symbol: Bi # 61 coordinates: [ 0.000000000000000, 0.216547610000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 57 - symbol: Bi # 62 coordinates: [ 0.000000000000000, 0.216547610000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 58 - symbol: Bi # 63 coordinates: [ 0.000000000000000, 0.783452390000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 59 - symbol: Bi # 64 coordinates: [ 0.000000000000000, 0.783452390000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 60 - symbol: O # 65 coordinates: [ 0.753433700000000, 0.923292870000000, 0.935418350000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.753433700000000, 0.923292870000000, 0.064581650000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.750951830000000, 0.770367160000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.582150270000000, 0.604303240000000, 0.687067750000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.582150270000000, 0.604303240000000, 0.312932250000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.541474720000000, 0.634719110000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.417849730000000, 0.604303240000000, 0.187067750000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.417849730000000, 0.604303240000000, 0.812932250000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.350197270000000, 0.877007300000000, 0.935904920000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.350197270000000, 0.877007300000000, 0.064095080000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.259490370000000, 0.798613430000000, 0.184643710000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.259490370000000, 0.798613430000000, 0.815356290000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.253433700000000, 0.576707130000000, 0.064581650000000 ] mass: 15.999400 reduced_to: 77 - 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