# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e40c17df-a0f9-40ae-8457-867ab127ba58/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 Si2Os / Cmce (64) / materials id 17123](https://mdr.nims.go.jp/datasets/c610d06f-6971-4a82-baf6-a198c84fa4b1) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 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: - [ 5.058836160000000, -4.054402310000000, 0.000000000000000 ] # a - [ 5.058836160000000, 4.054402310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.207351890000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.820440440000000, 0.925914400000000, 0.723798450000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.679559560000000, 0.574085600000000, 0.223798450000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.574085600000000, 0.679559560000000, 0.776201550000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.925914400000000, 0.820440440000000, 0.276201550000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.179559560000000, 0.074085600000000, 0.276201550000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.320440440000000, 0.425914400000000, 0.776201550000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.425914400000000, 0.320440440000000, 0.223798450000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.074085600000000, 0.179559560000000, 0.723798450000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.149249080000000, 0.593842300000000, 0.059016920000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.350750920000000, 0.906157700000000, 0.559016920000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.906157700000000, 0.350750920000000, 0.440983080000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.593842300000000, 0.149249080000000, 0.940983080000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.850750920000000, 0.406157700000000, 0.940983080000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.649249080000000, 0.093842300000000, 0.440983080000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.093842300000000, 0.649249080000000, 0.559016920000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.406157700000000, 0.850750920000000, 0.059016920000000 ] mass: 28.085500 - symbol: Os # 17 coordinates: [ 0.187872170000000, 0.812127830000000, 0.818432990000000 ] mass: 190.230000 - symbol: Os # 18 coordinates: [ 0.312127830000000, 0.687872170000000, 0.318432990000000 ] mass: 190.230000 - symbol: Os # 19 coordinates: [ 0.687872170000000, 0.312127830000000, 0.681567010000000 ] mass: 190.230000 - symbol: Os # 20 coordinates: [ 0.812127830000000, 0.187872170000000, 0.181567010000000 ] mass: 190.230000 - symbol: Os # 21 coordinates: [ 0.714655250000000, 0.714655250000000, 0.500000000000000 ] mass: 190.230000 - symbol: Os # 22 coordinates: [ 0.785344750000000, 0.785344750000000, 0.000000000000000 ] mass: 190.230000 - symbol: Os # 23 coordinates: [ 0.285344750000000, 0.285344750000000, 0.500000000000000 ] mass: 190.230000 - symbol: Os # 24 coordinates: [ 0.214655250000000, 0.214655250000000, 0.000000000000000 ] mass: 190.230000 reciprocal_lattice: # without 2pi - [ 0.098836962531714, -0.123322739523597, 0.000000000000000 ] # a* - [ 0.098836962531714, 0.123322739523597, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.121841979410974 ] # c*unit_cell: lattice: - [ 10.117672320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.108804620000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.207351890000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.373177420000000, 0.552736980000000, 0.723798450000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.126822580000000, 0.447263020000000, 0.223798450000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.126822580000000, 0.552736980000000, 0.776201550000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.373177420000000, 0.447263020000000, 0.276201550000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.626822580000000, 0.447263020000000, 0.276201550000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.873177420000000, 0.552736980000000, 0.776201550000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.873177420000000, 0.447263020000000, 0.223798450000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.626822580000000, 0.552736980000000, 0.723798450000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.871545690000000, 0.722296610000000, 0.059016920000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.128454310000000, 0.777703390000000, 0.559016920000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.128454310000000, 0.222296610000000, 0.440983080000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.871545690000000, 0.277703390000000, 0.940983080000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.128454310000000, 0.277703390000000, 0.940983080000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.871545690000000, 0.222296610000000, 0.440983080000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.871545690000000, 0.777703390000000, 0.559016920000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.128454310000000, 0.722296610000000, 0.059016920000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.873177420000000, 0.052736980000000, 0.723798450000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.626822580000000, 0.947263020000000, 0.223798450000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 19 coordinates: [ 0.626822580000000, 0.052736980000000, 0.776201550000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 20 coordinates: [ 0.873177420000000, 0.947263020000000, 0.276201550000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 21 coordinates: [ 0.126822580000000, 0.947263020000000, 0.276201550000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 22 coordinates: [ 0.373177420000000, 0.052736980000000, 0.776201550000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 23 coordinates: [ 0.373177420000000, 0.947263020000000, 0.223798450000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 24 coordinates: [ 0.126822580000000, 0.052736980000000, 0.723798450000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 25 coordinates: [ 0.371545690000000, 0.222296610000000, 0.059016920000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 26 coordinates: [ 0.628454310000000, 0.277703390000000, 0.559016920000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 27 coordinates: [ 0.628454310000000, 0.722296610000000, 0.440983080000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 28 coordinates: [ 0.371545690000000, 0.777703390000000, 0.940983080000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 29 coordinates: [ 0.628454310000000, 0.777703390000000, 0.940983080000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 30 coordinates: [ 0.371545690000000, 0.722296610000000, 0.440983080000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 31 coordinates: [ 0.371545690000000, 0.277703390000000, 0.559016920000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 32 coordinates: [ 0.628454310000000, 0.222296610000000, 0.059016920000000 ] mass: 28.085500 reduced_to: 16 - symbol: Os # 33 coordinates: [ 0.000000000000000, 0.812127830000000, 0.818432990000000 ] mass: 190.230000 reduced_to: 33 - symbol: Os # 34 coordinates: [ 0.000000000000000, 0.687872170000000, 0.318432990000000 ] mass: 190.230000 reduced_to: 34 - symbol: Os # 35 coordinates: [ 0.000000000000000, 0.312127830000000, 0.681567010000000 ] mass: 190.230000 reduced_to: 35 - symbol: Os # 36 coordinates: [ 0.000000000000000, 0.187872170000000, 0.181567010000000 ] mass: 190.230000 reduced_to: 36 - symbol: Os # 37 coordinates: [ 0.214655250000000, 0.500000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 37 - symbol: Os # 38 coordinates: [ 0.285344750000000, 0.500000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 38 - symbol: Os # 39 coordinates: [ 0.785344750000000, 0.500000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 39 - symbol: Os # 40 coordinates: [ 0.714655250000000, 0.500000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 40 - symbol: Os # 41 coordinates: [ 0.500000000000000, 0.312127830000000, 0.818432990000000 ] mass: 190.230000 reduced_to: 33 - symbol: Os # 42 coordinates: [ 0.500000000000000, 0.187872170000000, 0.318432990000000 ] mass: 190.230000 reduced_to: 34 - symbol: Os # 43 coordinates: [ 0.500000000000000, 0.812127830000000, 0.681567010000000 ] mass: 190.230000 reduced_to: 35 - symbol: Os # 44 coordinates: [ 0.500000000000000, 0.687872170000000, 0.181567010000000 ] mass: 190.230000 reduced_to: 36 - symbol: Os # 45 coordinates: [ 0.714655250000000, 0.000000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 37 - symbol: Os # 46 coordinates: [ 0.785344750000000, 0.000000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 38 - symbol: Os # 47 coordinates: [ 0.285344750000000, 0.000000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 39 - symbol: Os # 48 coordinates: [ 0.214655250000000, 0.000000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 40supercell: lattice: - [ 10.117672320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.217609240000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.207351890000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.373177420000000, 0.276368490000000, 0.723798450000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.373177420000000, 0.776368490000000, 0.723798450000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.126822580000000, 0.223631510000000, 0.223798450000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.126822580000000, 0.723631510000000, 0.223798450000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.126822580000000, 0.276368490000000, 0.776201550000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.126822580000000, 0.776368490000000, 0.776201550000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.373177420000000, 0.223631510000000, 0.276201550000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.373177420000000, 0.723631510000000, 0.276201550000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.626822580000000, 0.223631510000000, 0.276201550000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.626822580000000, 0.723631510000000, 0.276201550000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.873177420000000, 0.276368490000000, 0.776201550000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.873177420000000, 0.776368490000000, 0.776201550000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.873177420000000, 0.223631510000000, 0.223798450000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.873177420000000, 0.723631510000000, 0.223798450000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.626822580000000, 0.276368490000000, 0.723798450000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.626822580000000, 0.776368490000000, 0.723798450000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.871545690000000, 0.361148305000000, 0.059016920000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.871545690000000, 0.861148305000000, 0.059016920000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.128454310000000, 0.388851695000000, 0.559016920000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.128454310000000, 0.888851695000000, 0.559016920000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.128454310000000, 0.111148305000000, 0.440983080000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.128454310000000, 0.611148305000000, 0.440983080000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.871545690000000, 0.138851695000000, 0.940983080000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.871545690000000, 0.638851695000000, 0.940983080000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.128454310000000, 0.138851695000000, 0.940983080000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.128454310000000, 0.638851695000000, 0.940983080000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.871545690000000, 0.111148305000000, 0.440983080000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.871545690000000, 0.611148305000000, 0.440983080000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.871545690000000, 0.388851695000000, 0.559016920000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.871545690000000, 0.888851695000000, 0.559016920000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.128454310000000, 0.361148305000000, 0.059016920000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.128454310000000, 0.861148305000000, 0.059016920000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.873177420000000, 0.026368490000000, 0.723798450000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 34 coordinates: [ 0.873177420000000, 0.526368490000000, 0.723798450000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 35 coordinates: [ 0.626822580000000, 0.473631510000000, 0.223798450000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 36 coordinates: [ 0.626822580000000, 0.973631510000000, 0.223798450000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 37 coordinates: [ 0.626822580000000, 0.026368490000000, 0.776201550000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 38 coordinates: [ 0.626822580000000, 0.526368490000000, 0.776201550000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 39 coordinates: [ 0.873177420000000, 0.473631510000000, 0.276201550000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 40 coordinates: [ 0.873177420000000, 0.973631510000000, 0.276201550000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 41 coordinates: [ 0.126822580000000, 0.473631510000000, 0.276201550000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 42 coordinates: [ 0.126822580000000, 0.973631510000000, 0.276201550000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 43 coordinates: [ 0.373177420000000, 0.026368490000000, 0.776201550000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 44 coordinates: [ 0.373177420000000, 0.526368490000000, 0.776201550000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 45 coordinates: [ 0.373177420000000, 0.473631510000000, 0.223798450000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 46 coordinates: [ 0.373177420000000, 0.973631510000000, 0.223798450000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 47 coordinates: [ 0.126822580000000, 0.026368490000000, 0.723798450000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 48 coordinates: [ 0.126822580000000, 0.526368490000000, 0.723798450000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 49 coordinates: [ 0.371545690000000, 0.111148305000000, 0.059016920000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 50 coordinates: [ 0.371545690000000, 0.611148305000000, 0.059016920000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 51 coordinates: [ 0.628454310000000, 0.138851695000000, 0.559016920000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 52 coordinates: [ 0.628454310000000, 0.638851695000000, 0.559016920000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 53 coordinates: [ 0.628454310000000, 0.361148305000000, 0.440983080000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 54 coordinates: [ 0.628454310000000, 0.861148305000000, 0.440983080000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 55 coordinates: [ 0.371545690000000, 0.388851695000000, 0.940983080000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 56 coordinates: [ 0.371545690000000, 0.888851695000000, 0.940983080000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 57 coordinates: [ 0.628454310000000, 0.388851695000000, 0.940983080000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 58 coordinates: [ 0.628454310000000, 0.888851695000000, 0.940983080000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 59 coordinates: [ 0.371545690000000, 0.361148305000000, 0.440983080000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 60 coordinates: [ 0.371545690000000, 0.861148305000000, 0.440983080000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 61 coordinates: [ 0.371545690000000, 0.138851695000000, 0.559016920000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 62 coordinates: [ 0.371545690000000, 0.638851695000000, 0.559016920000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 63 coordinates: [ 0.628454310000000, 0.111148305000000, 0.059016920000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 64 coordinates: [ 0.628454310000000, 0.611148305000000, 0.059016920000000 ] mass: 28.085500 reduced_to: 31 - symbol: Os # 65 coordinates: [ 0.000000000000000, 0.406063915000000, 0.818432990000000 ] mass: 190.230000 reduced_to: 65 - symbol: Os # 66 coordinates: [ 0.000000000000000, 0.906063915000000, 0.818432990000000 ] mass: 190.230000 reduced_to: 65 - symbol: Os # 67 coordinates: [ 0.000000000000000, 0.343936085000000, 0.318432990000000 ] mass: 190.230000 reduced_to: 67 - symbol: Os # 68 coordinates: [ 0.000000000000000, 0.843936085000000, 0.318432990000000 ] mass: 190.230000 reduced_to: 67 - symbol: Os # 69 coordinates: [ 0.000000000000000, 0.156063915000000, 0.681567010000000 ] mass: 190.230000 reduced_to: 69 - symbol: Os # 70 coordinates: [ 0.000000000000000, 0.656063915000000, 0.681567010000000 ] mass: 190.230000 reduced_to: 69 - symbol: Os # 71 coordinates: [ 0.000000000000000, 0.093936085000000, 0.181567010000000 ] mass: 190.230000 reduced_to: 71 - symbol: Os # 72 coordinates: [ 0.000000000000000, 0.593936085000000, 0.181567010000000 ] mass: 190.230000 reduced_to: 71 - symbol: Os # 73 coordinates: [ 0.214655250000000, 0.250000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 73 - symbol: Os # 74 coordinates: [ 0.214655250000000, 0.750000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 73 - symbol: Os # 75 coordinates: [ 0.285344750000000, 0.250000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 75 - symbol: Os # 76 coordinates: [ 0.285344750000000, 0.750000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 75 - symbol: Os # 77 coordinates: [ 0.785344750000000, 0.250000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 77 - symbol: Os # 78 coordinates: [ 0.785344750000000, 0.750000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 77 - symbol: Os # 79 coordinates: [ 0.714655250000000, 0.250000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 79 - symbol: Os # 80 coordinates: [ 0.714655250000000, 0.750000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 79 - symbol: Os # 81 coordinates: [ 0.500000000000000, 0.156063915000000, 0.818432990000000 ] mass: 190.230000 reduced_to: 65 - symbol: Os # 82 coordinates: [ 0.500000000000000, 0.656063915000000, 0.818432990000000 ] mass: 190.230000 reduced_to: 65 - symbol: Os # 83 coordinates: [ 0.500000000000000, 0.093936085000000, 0.318432990000000 ] mass: 190.230000 reduced_to: 67 - symbol: Os # 84 coordinates: [ 0.500000000000000, 0.593936085000000, 0.318432990000000 ] mass: 190.230000 reduced_to: 67 - symbol: Os # 85 coordinates: [ 0.500000000000000, 0.406063915000000, 0.681567010000000 ] mass: 190.230000 reduced_to: 69 - symbol: Os # 86 coordinates: [ 0.500000000000000, 0.906063915000000, 0.681567010000000 ] mass: 190.230000 reduced_to: 69 - symbol: Os # 87 coordinates: [ 0.500000000000000, 0.343936085000000, 0.181567010000000 ] mass: 190.230000 reduced_to: 71 - symbol: Os # 88 coordinates: [ 0.500000000000000, 0.843936085000000, 0.181567010000000 ] mass: 190.230000 reduced_to: 71 - symbol: Os # 89 coordinates: [ 0.714655250000000, 0.000000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 73 - symbol: Os # 90 coordinates: [ 0.714655250000000, 0.500000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 73 - symbol: Os # 91 coordinates: [ 0.785344750000000, 0.000000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 75 - symbol: Os # 92 coordinates: [ 0.785344750000000, 0.500000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 75 - symbol: Os # 93 coordinates: [ 0.285344750000000, 0.000000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 77 - 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