# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8d6b88db-e1f7-45c8-8f74-d38e225298a9/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 Ca3Be2Si3(HO6)2 / P4_2/n (86) / materials id 699464](https://mdr.nims.go.jp/datasets/63e53d5e-daa4-4543-8c4b-99b217f9215d) ## 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: "P4_2/n" number: 86 Hall_symbol: "P 4n -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.804347419999999, 0.000000010000000, 0.000000000000000 ] # a - [ -0.000000010000000, 9.804347419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.784020900000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.207325680000000, 0.815240310000000, 0.989622550000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.792674320000000, 0.184759690000000, 0.989622550000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.315240310000000, 0.292674320000000, 0.489622550000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.684759690000000, 0.707325680000000, 0.489622550000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.292674320000000, 0.684759690000000, 0.510377450000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.707325680000000, 0.315240310000000, 0.510377450000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.184759690000000, 0.207325680000000, 0.010377450000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.815240310000000, 0.792674320000000, 0.010377450000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.990323600000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.490323600000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.509676400000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.009676400000000 ] mass: 40.078000 - symbol: Be # 13 coordinates: [ 0.479347210000000, 0.787324370000000, 0.723541670000000 ] mass: 9.012182 - symbol: Be # 14 coordinates: [ 0.520652790000000, 0.212675630000000, 0.723541670000000 ] mass: 9.012182 - symbol: Be # 15 coordinates: [ 0.287324370000000, 0.020652790000000, 0.223541670000000 ] mass: 9.012182 - symbol: Be # 16 coordinates: [ 0.712675630000000, 0.979347210000000, 0.223541670000000 ] mass: 9.012182 - symbol: Be # 17 coordinates: [ 0.020652790000000, 0.712675630000000, 0.776458330000000 ] mass: 9.012182 - symbol: Be # 18 coordinates: [ 0.979347210000000, 0.287324370000000, 0.776458330000000 ] mass: 9.012182 - symbol: Be # 19 coordinates: [ 0.212675630000000, 0.479347210000000, 0.276458330000000 ] mass: 9.012182 - symbol: Be # 20 coordinates: [ 0.787324370000000, 0.520652790000000, 0.276458330000000 ] mass: 9.012182 - symbol: Si # 21 coordinates: [ 0.485388980000000, 0.787912970000000, 0.219709430000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.514611020000000, 0.212087030000000, 0.219709430000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.287912970000000, 0.014611020000000, 0.719709430000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.712087030000000, 0.985388980000000, 0.719709430000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.014611020000000, 0.712087030000000, 0.280290570000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.985388980000000, 0.287912970000000, 0.280290570000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.212087030000000, 0.485388980000000, 0.780290570000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.787912970000000, 0.514611020000000, 0.780290570000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.241292580000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.741292580000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.258707420000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758707420000000 ] mass: 28.085500 - symbol: H # 33 coordinates: [ 0.707130830000000, 0.505678760000000, 0.066038920000000 ] mass: 1.007940 - symbol: H # 34 coordinates: [ 0.292869170000000, 0.494321240000000, 0.066038920000000 ] mass: 1.007940 - symbol: H # 35 coordinates: [ 0.005678760000000, 0.792869170000000, 0.566038920000000 ] mass: 1.007940 - symbol: H # 36 coordinates: [ 0.994321240000000, 0.207130830000000, 0.566038920000000 ] mass: 1.007940 - symbol: H # 37 coordinates: [ 0.792869170000000, 0.994321240000000, 0.433961080000000 ] mass: 1.007940 - symbol: H # 38 coordinates: [ 0.207130830000000, 0.005678760000000, 0.433961080000000 ] mass: 1.007940 - symbol: H # 39 coordinates: [ 0.494321240000000, 0.707130830000000, 0.933961080000000 ] mass: 1.007940 - symbol: H # 40 coordinates: [ 0.505678760000000, 0.292869170000000, 0.933961080000000 ] mass: 1.007940 - symbol: O # 41 coordinates: [ 0.641683470000000, 0.120568380000000, 0.162149900000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.358316530000000, 0.879431620000000, 0.162149900000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.620568380000000, 0.858316530000000, 0.662149900000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.379431620000000, 0.141683470000000, 0.662149900000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.858316530000000, 0.379431620000000, 0.337850100000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.141683470000000, 0.620568380000000, 0.337850100000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.879431620000000, 0.641683470000000, 0.837850100000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.120568380000000, 0.358316530000000, 0.837850100000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.625347400000000, 0.853392040000000, 0.154545850000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.374652600000000, 0.146607960000000, 0.154545850000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.353392040000000, 0.874652600000000, 0.654545850000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.646607960000000, 0.125347400000000, 0.654545850000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.874652600000000, 0.646607960000000, 0.345454150000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.125347400000000, 0.353392040000000, 0.345454150000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.146607960000000, 0.625347400000000, 0.845454150000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.853392040000000, 0.374652600000000, 0.845454150000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.863263090000000, 0.979697490000000, 0.149193600000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.136736910000000, 0.020302510000000, 0.149193600000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.479697490000000, 0.636736910000000, 0.649193600000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.520302510000000, 0.363263090000000, 0.649193600000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.636736910000000, 0.520302510000000, 0.350806400000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.363263090000000, 0.479697490000000, 0.350806400000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.020302510000000, 0.863263090000000, 0.850806400000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.979697490000000, 0.136736910000000, 0.850806400000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.527055380000000, 0.368687280000000, 0.155731760000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.472944620000000, 0.631312720000000, 0.155731760000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.868687280000000, 0.972944620000000, 0.655731760000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.131312720000000, 0.027055380000000, 0.655731760000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.972944620000000, 0.131312720000000, 0.344268240000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.027055380000000, 0.868687280000000, 0.344268240000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.631312720000000, 0.527055380000000, 0.844268240000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.368687280000000, 0.472944620000000, 0.844268240000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.785690270000000, 0.545670700000000, 0.113052850000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.214309730000000, 0.454329300000000, 0.113052850000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.045670700000000, 0.714309730000000, 0.613052850000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.954329300000000, 0.285690270000000, 0.613052850000000 ] mass: 15.999400 - symbol: O # 77 coordinates: [ 0.714309730000000, 0.954329300000000, 0.386947150000000 ] mass: 15.999400 - symbol: O # 78 coordinates: [ 0.285690270000000, 0.045670700000000, 0.386947150000000 ] mass: 15.999400 - symbol: O # 79 coordinates: [ 0.454329300000000, 0.785690270000000, 0.886947150000000 ] mass: 15.999400 - symbol: O # 80 coordinates: [ 0.545670700000000, 0.214309730000000, 0.886947150000000 ] mass: 15.999400 - symbol: O # 81 coordinates: [ 0.018666300000000, 0.717788140000000, 0.114613530000000 ] mass: 15.999400 - symbol: O # 82 coordinates: [ 0.981333700000000, 0.282211860000000, 0.114613530000000 ] mass: 15.999400 - symbol: O # 83 coordinates: [ 0.217788140000000, 0.481333700000000, 0.614613530000000 ] mass: 15.999400 - symbol: O # 84 coordinates: [ 0.782211860000000, 0.518666300000000, 0.614613530000000 ] mass: 15.999400 - symbol: O # 85 coordinates: [ 0.481333700000000, 0.782211860000000, 0.385386470000000 ] mass: 15.999400 - symbol: O # 86 coordinates: [ 0.518666300000000, 0.217788140000000, 0.385386470000000 ] mass: 15.999400 - symbol: O # 87 coordinates: [ 0.282211860000000, 0.018666300000000, 0.885386470000000 ] mass: 15.999400 - symbol: O # 88 coordinates: [ 0.717788140000000, 0.981333700000000, 0.885386470000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.101995569634761, 0.000000000104031, 0.000000000000000 ] # a* - [ -0.000000000104031, 0.101995569634761, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.102207467688463 ] # c*unit_cell: lattice: - [ 9.804347419999999, 0.000000010000000, 0.000000000000000 ] # a - [ -0.000000010000000, 9.804347419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.784020900000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.207325680000000, 0.815240310000000, 0.989622550000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.792674320000000, 0.184759690000000, 0.989622550000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.315240310000000, 0.292674320000000, 0.489622550000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.684759690000000, 0.707325680000000, 0.489622550000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.292674320000000, 0.684759690000000, 0.510377450000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.707325680000000, 0.315240310000000, 0.510377450000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.184759690000000, 0.207325680000000, 0.010377450000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.815240310000000, 0.792674320000000, 0.010377450000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.990323600000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.490323600000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.509676400000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.009676400000000 ] mass: 40.078000 reduced_to: 12 - symbol: Be # 13 coordinates: [ 0.479347210000000, 0.787324370000000, 0.723541670000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 14 coordinates: [ 0.520652790000000, 0.212675630000000, 0.723541670000000 ] mass: 9.012182 reduced_to: 14 - symbol: Be # 15 coordinates: [ 0.287324370000000, 0.020652790000000, 0.223541670000000 ] mass: 9.012182 reduced_to: 15 - symbol: Be # 16 coordinates: [ 0.712675630000000, 0.979347210000000, 0.223541670000000 ] mass: 9.012182 reduced_to: 16 - symbol: Be # 17 coordinates: [ 0.020652790000000, 0.712675630000000, 0.776458330000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 18 coordinates: [ 0.979347210000000, 0.287324370000000, 0.776458330000000 ] mass: 9.012182 reduced_to: 18 - symbol: Be # 19 coordinates: [ 0.212675630000000, 0.479347210000000, 0.276458330000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 20 coordinates: [ 0.787324370000000, 0.520652790000000, 0.276458330000000 ] mass: 9.012182 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.485388980000000, 0.787912970000000, 0.219709430000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.514611020000000, 0.212087030000000, 0.219709430000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.287912970000000, 0.014611020000000, 0.719709430000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.712087030000000, 0.985388980000000, 0.719709430000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.014611020000000, 0.712087030000000, 0.280290570000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.985388980000000, 0.287912970000000, 0.280290570000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.212087030000000, 0.485388980000000, 0.780290570000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.787912970000000, 0.514611020000000, 0.780290570000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.241292580000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.741292580000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.258707420000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758707420000000 ] mass: 28.085500 reduced_to: 32 - symbol: H # 33 coordinates: [ 0.707130830000000, 0.505678760000000, 0.066038920000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.292869170000000, 0.494321240000000, 0.066038920000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.005678760000000, 0.792869170000000, 0.566038920000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.994321240000000, 0.207130830000000, 0.566038920000000 ] mass: 1.007940 reduced_to: 36 - symbol: H # 37 coordinates: [ 0.792869170000000, 0.994321240000000, 0.433961080000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.207130830000000, 0.005678760000000, 0.433961080000000 ] mass: 1.007940 reduced_to: 38 - symbol: H # 39 coordinates: [ 0.494321240000000, 0.707130830000000, 0.933961080000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.505678760000000, 0.292869170000000, 0.933961080000000 ] mass: 1.007940 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.641683470000000, 0.120568380000000, 0.162149900000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.358316530000000, 0.879431620000000, 0.162149900000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.620568380000000, 0.858316530000000, 0.662149900000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.379431620000000, 0.141683470000000, 0.662149900000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.858316530000000, 0.379431620000000, 0.337850100000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.141683470000000, 0.620568380000000, 0.337850100000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.879431620000000, 0.641683470000000, 0.837850100000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.120568380000000, 0.358316530000000, 0.837850100000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.625347400000000, 0.853392040000000, 0.154545850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.374652600000000, 0.146607960000000, 0.154545850000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.353392040000000, 0.874652600000000, 0.654545850000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.646607960000000, 0.125347400000000, 0.654545850000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.874652600000000, 0.646607960000000, 0.345454150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.125347400000000, 0.353392040000000, 0.345454150000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.146607960000000, 0.625347400000000, 0.845454150000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.853392040000000, 0.374652600000000, 0.845454150000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.863263090000000, 0.979697490000000, 0.149193600000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.136736910000000, 0.020302510000000, 0.149193600000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.479697490000000, 0.636736910000000, 0.649193600000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.520302510000000, 0.363263090000000, 0.649193600000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.636736910000000, 0.520302510000000, 0.350806400000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.363263090000000, 0.479697490000000, 0.350806400000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.020302510000000, 0.863263090000000, 0.850806400000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.979697490000000, 0.136736910000000, 0.850806400000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.527055380000000, 0.368687280000000, 0.155731760000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.472944620000000, 0.631312720000000, 0.155731760000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.868687280000000, 0.972944620000000, 0.655731760000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.131312720000000, 0.027055380000000, 0.655731760000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.972944620000000, 0.131312720000000, 0.344268240000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.027055380000000, 0.868687280000000, 0.344268240000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.631312720000000, 0.527055380000000, 0.844268240000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.368687280000000, 0.472944620000000, 0.844268240000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.785690270000000, 0.545670700000000, 0.113052850000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.214309730000000, 0.454329300000000, 0.113052850000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.045670700000000, 0.714309730000000, 0.613052850000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.954329300000000, 0.285690270000000, 0.613052850000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.714309730000000, 0.954329300000000, 0.386947150000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.285690270000000, 0.045670700000000, 0.386947150000000 ] mass: 15.999400 reduced_to: 78 - 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