# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b7df2bd7-8cd7-4da0-bc49-c86280b5b774/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 CdI2 / P3m1 (156) / materials id 680148](https://mdr.nims.go.jp/datasets/6afe8ef4-3099-4572-8ea8-67fd781704c6) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.221688570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110844290000000, 3.656089550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 136.954746559999990 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.012513390000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812492700000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.112494220000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.412499550000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.612505480000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.962513720000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.662499080000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062488580000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.162511300000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.512497870000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.462495840000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.362492290000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.262491110000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.762495860000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.862495210000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.312488360000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.712495750000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.212513160000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.912494080000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.562499580000000 ] mass: 112.411000 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.050040640000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750048260000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.524950590000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.950065710000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.224964000000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.450048030000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.800043810000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.150064240000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824944980000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.674950260000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.324940880000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.350044610000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.300039560000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.974965960000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.474947870000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.100047380000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.774947140000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.724948260000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.400051270000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874945870000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374944170000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.174960960000000 ] mass: 126.904470 - symbol: I # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.274942070000000 ] mass: 126.904470 - symbol: I # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.900044830000000 ] mass: 126.904470 - symbol: I # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.024962220000000 ] mass: 126.904470 - symbol: I # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.424951270000000 ] mass: 126.904470 - symbol: I # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000065030000000 ] mass: 126.904470 - symbol: I # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.624957620000000 ] mass: 126.904470 - symbol: I # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.200067240000000 ] mass: 126.904470 - symbol: I # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.550051870000000 ] mass: 126.904470 - symbol: I # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.600057180000000 ] mass: 126.904470 - symbol: I # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.074937200000000 ] mass: 126.904470 - symbol: I # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.850048340000000 ] mass: 126.904470 - symbol: I # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.574951100000000 ] mass: 126.904470 - symbol: I # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500049650000000 ] mass: 126.904470 - symbol: I # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.700047180000000 ] mass: 126.904470 - symbol: I # 57 coordinates: [ 0.333333330000000, 0.666666670000000, 0.124944500000000 ] mass: 126.904470 - symbol: I # 58 coordinates: [ 0.000000000000000, 0.000000000000000, 0.650051810000000 ] mass: 126.904470 - symbol: I # 59 coordinates: [ 0.333333330000000, 0.666666670000000, 0.924944940000000 ] mass: 126.904470 - symbol: I # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250044420000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236872043832452, 0.136758138537487, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273516276427091, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.007301681943253 ] # c*unit_cell: lattice: - [ 4.221688570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110844290000000, 3.656089550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 136.954746559999990 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.012513390000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812492700000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.112494220000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.412499550000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.612505480000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.962513720000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.662499080000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062488580000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.162511300000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.512497870000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.462495840000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.362492290000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.262491110000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.762495860000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.862495210000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.312488360000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.712495750000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.212513160000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.912494080000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.562499580000000 ] mass: 112.411000 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.050040640000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750048260000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.524950590000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.950065710000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.224964000000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.450048030000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.800043810000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.150064240000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824944980000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.674950260000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.324940880000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.350044610000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.300039560000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.974965960000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.474947870000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.100047380000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.774947140000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.724948260000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.400051270000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874945870000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374944170000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.174960960000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.274942070000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.900044830000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.024962220000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.424951270000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000065030000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.624957620000000 ] mass: 126.904470 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.200067240000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.550051870000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.600057180000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.074937200000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.850048340000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.574951100000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500049650000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.700047180000000 ] mass: 126.904470 reduced_to: 56 - symbol: I # 57 coordinates: [ 0.333333330000000, 0.666666670000000, 0.124944500000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.000000000000000, 0.000000000000000, 0.650051810000000 ] mass: 126.904470 reduced_to: 58 - symbol: I # 59 coordinates: [ 0.333333330000000, 0.666666670000000, 0.924944940000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250044420000000 ] mass: 126.904470 reduced_to: 60supercell: lattice: - [ 4.221688570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110844290000000, 3.656089550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 136.954746559999990 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.012513390000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812492700000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.112494220000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.412499550000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.612505480000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.962513720000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.662499080000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062488580000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.162511300000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.512497870000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.462495840000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.362492290000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.262491110000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.762495860000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.862495210000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.312488360000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.712495750000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.212513160000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.912494080000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.562499580000000 ] mass: 112.411000 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.050040640000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750048260000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.524950590000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.950065710000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.224964000000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.450048030000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.800043810000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.150064240000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824944980000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.674950260000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.324940880000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.350044610000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.300039560000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.974965960000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.474947870000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.100047380000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.774947140000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.724948260000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.400051270000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874945870000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374944170000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.174960960000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.274942070000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.900044830000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.024962220000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.424951270000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000065030000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.624957620000000 ] mass: 126.904470 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.200067240000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.550051870000000 ] mass: 126.904470 reduced_to: 50 - 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