# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/70c7a133-693c-4879-a37a-29dda67c82ee/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 Ir2S3 / R-3c (167) / materials id 861979](https://mdr.nims.go.jp/datasets/5bb61d27-2dcd-4b70-a986-492c989bf04e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.985420006666669, 1.723633046666665, 5.209190113333328 ] # a - [ -2.985420013333330, 1.723633046666665, 5.209190113333328 ] # b - [ 0.000000006666670, -3.447266093333335, 5.209190113333328 ] # c points: - symbol: Ir # 1 coordinates: [ 0.647664210000000, 0.647664220000001, 0.647664210000000 ] mass: 192.217000 - symbol: Ir # 2 coordinates: [ 0.852335790000000, 0.852335780000000, 0.852335790000000 ] mass: 192.217000 - symbol: Ir # 3 coordinates: [ 0.147664210000000, 0.147664210000000, 0.147664210000000 ] mass: 192.217000 - symbol: Ir # 4 coordinates: [ 0.352335780000000, 0.352335790000000, 0.352335780000000 ] mass: 192.217000 - symbol: S # 5 coordinates: [ 0.250000000000000, 0.953909680000001, 0.546090320000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.953909680000000, 0.546090320000001, 0.250000000000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.546090320000000, 0.250000000000001, 0.953909680000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.453909670000000, 0.750000000000000, 0.046090320000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.046090320000000, 0.453909670000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.750000000000000, 0.046090320000000, 0.453909670000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.167480621930983, 0.096694982465817, 0.063989473618968 ] # a* - [ -0.167480621930983, 0.096694981818035, 0.063989473618968 ] # b* - [ -0.000000000000000, -0.193389964283852, 0.063989473618968 ] # c*unit_cell: lattice: - [ 5.970840020000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.985420020000000, 5.170899140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.627570340000000 ] # c points: - symbol: Ir # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.314330880000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.185669120000000 ] mass: 192.217000 reduced_to: 2 - symbol: Ir # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.147664210000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.019002450000000 ] mass: 192.217000 reduced_to: 4 - symbol: Ir # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.647664210000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.519002450000000 ] mass: 192.217000 reduced_to: 2 - symbol: Ir # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.480997550000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.352335790000000 ] mass: 192.217000 reduced_to: 4 - symbol: Ir # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.980997550000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.852335790000000 ] mass: 192.217000 reduced_to: 2 - symbol: Ir # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.814330880000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.685669120000000 ] mass: 192.217000 reduced_to: 4 - symbol: S # 13 coordinates: [ 0.000000000000000, 0.703909680000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.703909680000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.296090320000000, 0.296090320000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.370576340000000, 0.037243010000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.962756990000000, 0.333333330000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.666666670000000, 0.629423660000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.666666670000000, 0.037243010000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 20 coordinates: [ 0.370576340000000, 0.333333330000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 21 coordinates: [ 0.962756990000000, 0.629423660000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 22 coordinates: [ 0.037243010000000, 0.370576340000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 23 coordinates: [ 0.629423660000000, 0.666666670000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 24 coordinates: [ 0.333333330000000, 0.962756990000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 25 coordinates: [ 0.333333330000000, 0.370576340000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 26 coordinates: [ 0.037243010000000, 0.666666670000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 27 coordinates: [ 0.629423660000000, 0.962756990000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 28 coordinates: [ 0.703909680000000, 0.703909680000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 29 coordinates: [ 0.296090320000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 30 coordinates: [ 0.000000000000000, 0.296090320000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 18supercell: lattice: - [ 11.941680040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.970840040000000, 10.341798280000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.627570340000000 ] # c points: - symbol: Ir # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.314330880000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.314330880000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.314330880000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.314330880000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.185669120000000 ] mass: 192.217000 reduced_to: 5 - symbol: Ir # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.185669120000000 ] mass: 192.217000 reduced_to: 5 - symbol: Ir # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.185669120000000 ] mass: 192.217000 reduced_to: 5 - symbol: Ir # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.185669120000000 ] mass: 192.217000 reduced_to: 5 - symbol: Ir # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.147664210000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.147664210000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.147664210000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.147664210000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.019002450000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.019002450000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.019002450000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.019002450000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.647664210000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.647664210000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.647664210000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.647664210000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.519002450000000 ] mass: 192.217000 reduced_to: 5 - symbol: Ir # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.519002450000000 ] mass: 192.217000 reduced_to: 5 - symbol: Ir # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.519002450000000 ] mass: 192.217000 reduced_to: 5 - symbol: Ir # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.519002450000000 ] mass: 192.217000 reduced_to: 5 - symbol: Ir # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.480997550000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.480997550000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.480997550000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.480997550000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.352335790000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.352335790000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.352335790000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.352335790000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.980997550000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.980997550000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.980997550000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.980997550000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.852335790000000 ] mass: 192.217000 reduced_to: 5 - symbol: Ir # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.852335790000000 ] mass: 192.217000 reduced_to: 5 - symbol: Ir # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.852335790000000 ] mass: 192.217000 reduced_to: 5 - symbol: Ir # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.852335790000000 ] mass: 192.217000 reduced_to: 5 - symbol: Ir # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.814330880000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.814330880000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.814330880000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.814330880000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.685669120000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.685669120000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.685669120000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.685669120000000 ] mass: 192.217000 reduced_to: 13 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.351954840000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.500000000000000, 0.351954840000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.851954840000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.500000000000000, 0.851954840000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.351954840000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.851954840000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.351954840000000, 0.500000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.851954840000000, 0.500000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.148045160000000, 0.148045160000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.648045160000000, 0.148045160000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.148045160000000, 0.648045160000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.648045160000000, 0.648045160000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.185288170000000, 0.018621505000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.685288170000000, 0.018621505000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.185288170000000, 0.518621505000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.685288170000000, 0.518621505000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.481378495000000, 0.166666665000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.981378495000000, 0.166666665000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.481378495000000, 0.666666665000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.981378495000000, 0.666666665000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.333333335000000, 0.314711830000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.833333335000000, 0.314711830000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.333333335000000, 0.814711830000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.833333335000000, 0.814711830000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.333333335000000, 0.018621505000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 74 coordinates: [ 0.833333335000000, 0.018621505000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 75 coordinates: [ 0.333333335000000, 0.518621505000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 76 coordinates: [ 0.833333335000000, 0.518621505000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 77 coordinates: [ 0.185288170000000, 0.166666665000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 78 coordinates: [ 0.685288170000000, 0.166666665000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 79 coordinates: [ 0.185288170000000, 0.666666665000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 80 coordinates: [ 0.685288170000000, 0.666666665000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 81 coordinates: [ 0.481378495000000, 0.314711830000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 82 coordinates: [ 0.981378495000000, 0.314711830000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 83 coordinates: [ 0.481378495000000, 0.814711830000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 84 coordinates: [ 0.981378495000000, 0.814711830000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 85 coordinates: [ 0.018621505000000, 0.185288170000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 86 coordinates: [ 0.518621505000000, 0.185288170000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 87 coordinates: [ 0.018621505000000, 0.685288170000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 88 coordinates: [ 0.518621505000000, 0.685288170000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 89 coordinates: [ 0.314711830000000, 0.333333335000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 90 coordinates: [ 0.814711830000000, 0.333333335000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 91 coordinates: [ 0.314711830000000, 0.833333335000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 92 coordinates: [ 0.814711830000000, 0.833333335000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 93 coordinates: [ 0.166666665000000, 0.481378495000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 94 coordinates: [ 0.666666665000000, 0.481378495000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 95 coordinates: [ 0.166666665000000, 0.981378495000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 96 coordinates: [ 0.666666665000000, 0.981378495000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 97 coordinates: [ 0.166666665000000, 0.185288170000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 98 coordinates: [ 0.666666665000000, 0.185288170000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 99 coordinates: [ 0.166666665000000, 0.685288170000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 100 coordinates: [ 0.666666665000000, 0.685288170000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 101 coordinates: [ 0.018621505000000, 0.333333335000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 102 coordinates: [ 0.518621505000000, 0.333333335000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 103 coordinates: [ 0.018621505000000, 0.833333335000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 104 coordinates: [ 0.518621505000000, 0.833333335000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 105 coordinates: [ 0.314711830000000, 0.481378495000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 106 coordinates: [ 0.814711830000000, 0.481378495000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 107 coordinates: [ 0.314711830000000, 0.981378495000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 108 coordinates: [ 0.814711830000000, 0.981378495000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 109 coordinates: [ 0.351954840000000, 0.351954840000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 110 coordinates: [ 0.851954840000000, 0.351954840000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 111 coordinates: [ 0.351954840000000, 0.851954840000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 112 coordinates: [ 0.851954840000000, 0.851954840000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 113 coordinates: [ 0.148045160000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 114 coordinates: [ 0.648045160000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 115 coordinates: [ 0.148045160000000, 0.500000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 116 coordinates: [ 0.648045160000000, 0.500000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 117 coordinates: [ 0.000000000000000, 0.148045160000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 118 coordinates: [ 0.500000000000000, 0.148045160000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 119 coordinates: [ 0.000000000000000, 0.648045160000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 120 coordinates: [ 0.500000000000000, 0.648045160000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 69born_effective_charge:- # 1 (Ir) - [ -2.152485280000000, 0.721865000000000, 0.000000000000000 ] - [ -0.721865000000000, -2.152485290000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.043417380000000 ]- # 2 (Ir) - [ -2.152485286711656, -0.721865005695580, 0.000000000000000 ] - [ 0.721864994304421, -2.152485283288344, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.043417380000000 ]- # 3 (Ir) - [ -2.152485286711656, -0.721865005695580, 0.000000000000000 ] - [ 0.721864994304421, -2.152485283288344, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.043417380000000 ]- # 4 (Ir) - [ -2.152485280000000, 0.721865000000000, 0.000000000000000 ] - [ -0.721865000000000, -2.152485290000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.043417380000000 ]- # 5 (S) - [ 1.696280160000000, 0.452567510000000, -0.556102940000000 ] - [ 0.452567510000000, 1.173700220000000, -0.321066180000000 ] - [ -0.357104110000000, -0.206174160000000, 1.362278250000000 ]- # 6 (S) - [ 0.912410244412532, -0.000000001775398, 0.000000002715158 ] - [ -0.000000004676453, 1.957570135587468, 0.642132362551897 ] - [ -0.000000005736196, 0.412348311445824, 1.362278250000000 ]- # 7 (S) - [ 1.696280165587468, -0.452567506904870, 0.556102937284842 ] - [ -0.452567506643279, 1.173700214412533, -0.321066182551897 ] - [ 0.357104115736195, -0.206174151445824, 1.362278249999999 ]- # 8 (S) - 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