# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4693a8ca-9475-4401-a9c7-4b290b01880c/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 Na2Mn2S3 / C2/c (15) / materials id 28079](https://mdr.nims.go.jp/datasets/77eccb02-9a43-48db-86c0-3eb7537abb03) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"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: - [ 7.028740625000000, -6.248911305000000, 0.345556070000000 ] # a - [ 7.028740625000000, 6.248911305000000, 0.345556070000000 ] # b - [ -2.672660000000000, 0.000000000000000, 5.229794060000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.184267040000000, 0.014926680000000, 0.052564780000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.985073320000000, 0.815732960000000, 0.447435220000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.815732960000000, 0.985073320000000, 0.947435220000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.014926680000000, 0.184267040000000, 0.552564780000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.290862000000000, 0.709138000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.709138000000000, 0.290862000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.562814510000000, 0.437185490000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.437185490000000, 0.562814510000000, 0.750000000000000 ] mass: 22.989769 - symbol: S # 9 coordinates: [ 0.013774910000000, 0.755969270000000, 0.937016700000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.755969270000000, 0.013774910000000, 0.437016700000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.986225090000000, 0.244030730000000, 0.062983300000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.851074800000000, 0.430363620000000, 0.549285270000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.569636380000000, 0.148925200000000, 0.950714730000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.148925200000000, 0.569636380000000, 0.450714730000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.244030730000000, 0.986225090000000, 0.562983300000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.430363620000000, 0.851074800000000, 0.049285270000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.756286280000000, 0.608763360000000, 0.102576230000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.391236640000000, 0.243713720000000, 0.397423770000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.243713720000000, 0.391236640000000, 0.897423770000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.608763360000000, 0.756286280000000, 0.602576230000000 ] mass: 32.065000 - symbol: Mn # 21 coordinates: [ 0.470091990000000, 0.933799450000000, 0.770468150000000 ] mass: 54.938045 - symbol: Mn # 22 coordinates: [ 0.529908010000000, 0.066200550000000, 0.229531850000000 ] mass: 54.938045 - symbol: Mn # 23 coordinates: [ 0.933799450000000, 0.470091990000000, 0.270468150000000 ] mass: 54.938045 - symbol: Mn # 24 coordinates: [ 0.799284470000000, 0.641085570000000, 0.786294720000000 ] mass: 54.938045 - symbol: Mn # 25 coordinates: [ 0.358914430000000, 0.200715530000000, 0.713705280000000 ] mass: 54.938045 - symbol: Mn # 26 coordinates: [ 0.200715530000000, 0.358914430000000, 0.213705280000000 ] mass: 54.938045 - symbol: Mn # 27 coordinates: [ 0.641085570000000, 0.799284470000000, 0.286294720000000 ] mass: 54.938045 - symbol: Mn # 28 coordinates: [ 0.066200550000000, 0.529908010000000, 0.729531850000000 ] mass: 54.938045 reciprocal_lattice: # without 2pi - [ 0.069393023059451, -0.080013937723829, 0.035462956070984 ] # a* - [ 0.069393023059451, 0.080013937723829, 0.035462956070984 ] # b* - [ -0.009170219729013, 0.000000000000000, 0.186525723450582 ] # c*unit_cell: lattice: - [ 14.057481250000000, 0.000000000000000, 0.691112140000000 ] # a - [ 0.000000000000000, 12.497822610000000, 0.000000000000000 ] # b - [ -2.672660000000000, 0.000000000000000, 5.229794060000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.599596860000000, 0.415329820000000, 0.052564780000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.400403140000000, 0.415329820000000, 0.447435220000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.400403140000000, 0.584670180000000, 0.947435220000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.599596860000000, 0.584670180000000, 0.552564780000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.709138000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.290862000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.437185490000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.562814510000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.099596860000000, 0.915329820000000, 0.052564780000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.900403140000000, 0.915329820000000, 0.447435220000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.900403140000000, 0.084670180000000, 0.947435220000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.099596860000000, 0.084670180000000, 0.552564780000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.500000000000000, 0.209138000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.790862000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.937185490000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.062814510000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: S # 17 coordinates: [ 0.384872090000000, 0.371097180000000, 0.937016700000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.384872090000000, 0.628902820000000, 0.437016700000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.615127910000000, 0.628902820000000, 0.062983300000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.140719210000000, 0.289644410000000, 0.549285270000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.859280790000000, 0.289644410000000, 0.950714730000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.859280790000000, 0.710355590000000, 0.450714730000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.615127910000000, 0.371097180000000, 0.562983300000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.140719210000000, 0.710355590000000, 0.049285270000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.182524820000000, 0.426238540000000, 0.102576230000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.817475180000000, 0.426238540000000, 0.397423770000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.817475180000000, 0.573761460000000, 0.897423770000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.182524820000000, 0.573761460000000, 0.602576230000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.884872090000000, 0.871097180000000, 0.937016700000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 30 coordinates: [ 0.884872090000000, 0.128902820000000, 0.437016700000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 31 coordinates: [ 0.115127910000000, 0.128902820000000, 0.062983300000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 32 coordinates: [ 0.640719210000000, 0.789644410000000, 0.549285270000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 33 coordinates: [ 0.359280790000000, 0.789644410000000, 0.950714730000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 34 coordinates: [ 0.359280790000000, 0.210355590000000, 0.450714730000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 35 coordinates: [ 0.115127910000000, 0.871097180000000, 0.562983300000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 36 coordinates: [ 0.640719210000000, 0.210355590000000, 0.049285270000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 37 coordinates: [ 0.682524820000000, 0.926238540000000, 0.102576230000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 38 coordinates: [ 0.317475180000000, 0.926238540000000, 0.397423770000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 39 coordinates: [ 0.317475180000000, 0.073761460000000, 0.897423770000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 40 coordinates: [ 0.682524820000000, 0.073761460000000, 0.602576230000000 ] mass: 32.065000 reduced_to: 28 - symbol: Mn # 41 coordinates: [ 0.201945720000000, 0.731853730000000, 0.770468150000000 ] mass: 54.938045 reduced_to: 41 - symbol: Mn # 42 coordinates: [ 0.798054280000000, 0.268146270000000, 0.229531850000000 ] mass: 54.938045 reduced_to: 42 - symbol: Mn # 43 coordinates: [ 0.201945720000000, 0.268146270000000, 0.270468150000000 ] mass: 54.938045 reduced_to: 43 - symbol: Mn # 44 coordinates: [ 0.220185020000000, 0.420900550000000, 0.786294720000000 ] mass: 54.938045 reduced_to: 44 - symbol: Mn # 45 coordinates: [ 0.779814980000000, 0.420900550000000, 0.713705280000000 ] mass: 54.938045 reduced_to: 45 - symbol: Mn # 46 coordinates: [ 0.779814980000000, 0.579099450000000, 0.213705280000000 ] mass: 54.938045 reduced_to: 46 - symbol: Mn # 47 coordinates: [ 0.220185020000000, 0.579099450000000, 0.286294720000000 ] mass: 54.938045 reduced_to: 47 - symbol: Mn # 48 coordinates: [ 0.798054280000000, 0.731853730000000, 0.729531850000000 ] mass: 54.938045 reduced_to: 48 - symbol: Mn # 49 coordinates: [ 0.701945720000000, 0.231853730000000, 0.770468150000000 ] mass: 54.938045 reduced_to: 41 - symbol: Mn # 50 coordinates: [ 0.298054280000000, 0.768146270000000, 0.229531850000000 ] mass: 54.938045 reduced_to: 42 - symbol: Mn # 51 coordinates: [ 0.701945720000000, 0.768146270000000, 0.270468150000000 ] mass: 54.938045 reduced_to: 43 - symbol: Mn # 52 coordinates: [ 0.720185020000000, 0.920900550000000, 0.786294720000000 ] mass: 54.938045 reduced_to: 44 - symbol: Mn # 53 coordinates: [ 0.279814980000000, 0.920900550000000, 0.713705280000000 ] mass: 54.938045 reduced_to: 45 - symbol: Mn # 54 coordinates: [ 0.279814980000000, 0.079099450000000, 0.213705280000000 ] mass: 54.938045 reduced_to: 46 - symbol: Mn # 55 coordinates: [ 0.720185020000000, 0.079099450000000, 0.286294720000000 ] mass: 54.938045 reduced_to: 47 - symbol: Mn # 56 coordinates: [ 0.298054280000000, 0.231853730000000, 0.729531850000000 ] mass: 54.938045 reduced_to: 48supercell: lattice: - [ 14.057481250000000, 0.000000000000000, 0.691112140000000 ] # a - [ 0.000000000000000, 12.497822610000000, 0.000000000000000 ] # b - [ -5.345320000000000, 0.000000000000000, 10.459588119999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.599596860000000, 0.415329820000000, 0.026282390000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.599596860000000, 0.415329820000000, 0.526282390000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.400403140000000, 0.415329820000000, 0.223717610000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.400403140000000, 0.415329820000000, 0.723717610000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.400403140000000, 0.584670180000000, 0.473717610000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.400403140000000, 0.584670180000000, 0.973717610000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.599596860000000, 0.584670180000000, 0.276282390000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.599596860000000, 0.584670180000000, 0.776282390000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.709138000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.709138000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.290862000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.290862000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.437185490000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.437185490000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.562814510000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.562814510000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.099596860000000, 0.915329820000000, 0.026282390000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.099596860000000, 0.915329820000000, 0.526282390000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.900403140000000, 0.915329820000000, 0.223717610000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 20 coordinates: [ 0.900403140000000, 0.915329820000000, 0.723717610000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 21 coordinates: [ 0.900403140000000, 0.084670180000000, 0.473717610000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 22 coordinates: [ 0.900403140000000, 0.084670180000000, 0.973717610000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 23 coordinates: [ 0.099596860000000, 0.084670180000000, 0.276282390000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 24 coordinates: [ 0.099596860000000, 0.084670180000000, 0.776282390000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.209138000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.209138000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 27 coordinates: [ 0.500000000000000, 0.790862000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.790862000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 29 coordinates: [ 0.500000000000000, 0.937185490000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.937185490000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 31 coordinates: [ 0.500000000000000, 0.062814510000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.062814510000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: S # 33 coordinates: [ 0.384872090000000, 0.371097180000000, 0.468508350000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.384872090000000, 0.371097180000000, 0.968508350000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.384872090000000, 0.628902820000000, 0.218508350000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.384872090000000, 0.628902820000000, 0.718508350000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.615127910000000, 0.628902820000000, 0.031491650000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.615127910000000, 0.628902820000000, 0.531491650000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.140719210000000, 0.289644410000000, 0.274642635000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.140719210000000, 0.289644410000000, 0.774642635000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.859280790000000, 0.289644410000000, 0.475357365000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.859280790000000, 0.289644410000000, 0.975357365000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.859280790000000, 0.710355590000000, 0.225357365000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.859280790000000, 0.710355590000000, 0.725357365000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.615127910000000, 0.371097180000000, 0.281491650000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.615127910000000, 0.371097180000000, 0.781491650000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.140719210000000, 0.710355590000000, 0.024642635000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.140719210000000, 0.710355590000000, 0.524642635000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 49 coordinates: [ 0.182524820000000, 0.426238540000000, 0.051288115000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.182524820000000, 0.426238540000000, 0.551288115000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.817475180000000, 0.426238540000000, 0.198711885000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.817475180000000, 0.426238540000000, 0.698711885000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 53 coordinates: [ 0.817475180000000, 0.573761460000000, 0.448711885000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.817475180000000, 0.573761460000000, 0.948711885000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.182524820000000, 0.573761460000000, 0.301288115000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.182524820000000, 0.573761460000000, 0.801288115000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.884872090000000, 0.871097180000000, 0.468508350000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 58 coordinates: [ 0.884872090000000, 0.871097180000000, 0.968508350000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 59 coordinates: [ 0.884872090000000, 0.128902820000000, 0.218508350000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 60 coordinates: [ 0.884872090000000, 0.128902820000000, 0.718508350000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 61 coordinates: [ 0.115127910000000, 0.128902820000000, 0.031491650000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.115127910000000, 0.128902820000000, 0.531491650000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 63 coordinates: [ 0.640719210000000, 0.789644410000000, 0.274642635000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 64 coordinates: [ 0.640719210000000, 0.789644410000000, 0.774642635000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 65 coordinates: [ 0.359280790000000, 0.789644410000000, 0.475357365000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 66 coordinates: [ 0.359280790000000, 0.789644410000000, 0.975357365000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 67 coordinates: [ 0.359280790000000, 0.210355590000000, 0.225357365000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 68 coordinates: [ 0.359280790000000, 0.210355590000000, 0.725357365000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 69 coordinates: [ 0.115127910000000, 0.871097180000000, 0.281491650000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 70 coordinates: [ 0.115127910000000, 0.871097180000000, 0.781491650000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 71 coordinates: [ 0.640719210000000, 0.210355590000000, 0.024642635000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 72 coordinates: [ 0.640719210000000, 0.210355590000000, 0.524642635000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 73 coordinates: [ 0.682524820000000, 0.926238540000000, 0.051288115000000 ] mass: 32.065000 reduced_to: 49 - 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