# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/07eaac72-cff1-4f86-84e7-035cfee0f0be/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 Ta2Pt3S8 / Pbam (55) / materials id 560046](https://mdr.nims.go.jp/datasets/00cac389-fb49-4cce-a5cc-01aaf72b092f) ## 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: "Pbam" number: 55 Hall_symbol: "-P 2 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 10.448972240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.392908400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.430477620000000 ] # c points: - symbol: Ta # 1 coordinates: [ 0.199118600000000, 0.122432500000000, 0.500000000000000 ] mass: 180.947880 - symbol: Ta # 2 coordinates: [ 0.300881400000000, 0.622432500000000, 0.500000000000000 ] mass: 180.947880 - symbol: Ta # 3 coordinates: [ 0.800881400000000, 0.877567500000000, 0.500000000000000 ] mass: 180.947880 - symbol: Ta # 4 coordinates: [ 0.699118600000000, 0.377567500000000, 0.500000000000000 ] mass: 180.947880 - symbol: Pt # 5 coordinates: [ 0.861024670000000, 0.274668400000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 6 coordinates: [ 0.138975330000000, 0.725331600000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 7 coordinates: [ 0.361024670000000, 0.225331600000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 8 coordinates: [ 0.638975330000000, 0.774668400000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: S # 11 coordinates: [ 0.066910170000000, 0.626877030000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.222855200000000, 0.998875960000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.433089830000000, 0.126877030000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.467623660000000, 0.658862290000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.277144800000000, 0.498875960000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.967623660000000, 0.841137710000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.722855200000000, 0.501124040000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.032376340000000, 0.158862290000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.736447380000000, 0.209560300000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.532376340000000, 0.341137710000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.566910170000000, 0.873122970000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.236447380000000, 0.290439700000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.777144800000000, 0.001124040000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.263552620000000, 0.790439700000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.763552620000000, 0.709560300000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.933089830000000, 0.373122970000000, 0.500000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.095703192336168, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.069478660754903, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.291504598126485 ] # c*unit_cell: lattice: - [ 10.448972240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.392908400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.430477620000000 ] # c points: - symbol: Ta # 1 coordinates: [ 0.199118600000000, 0.122432500000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 2 coordinates: [ 0.300881400000000, 0.622432500000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 2 - symbol: Ta # 3 coordinates: [ 0.800881400000000, 0.877567500000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 4 coordinates: [ 0.699118600000000, 0.377567500000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 4 - symbol: Pt # 5 coordinates: [ 0.861024670000000, 0.274668400000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 5 - symbol: Pt # 6 coordinates: [ 0.138975330000000, 0.725331600000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 6 - symbol: Pt # 7 coordinates: [ 0.361024670000000, 0.225331600000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 7 - symbol: Pt # 8 coordinates: [ 0.638975330000000, 0.774668400000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 8 - symbol: Pt # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.066910170000000, 0.626877030000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.222855200000000, 0.998875960000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.433089830000000, 0.126877030000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.467623660000000, 0.658862290000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.277144800000000, 0.498875960000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.967623660000000, 0.841137710000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.722855200000000, 0.501124040000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.032376340000000, 0.158862290000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.736447380000000, 0.209560300000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.532376340000000, 0.341137710000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.566910170000000, 0.873122970000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.236447380000000, 0.290439700000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.777144800000000, 0.001124040000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.263552620000000, 0.790439700000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.763552620000000, 0.709560300000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.933089830000000, 0.373122970000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 26supercell: lattice: - [ 10.448972240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.392908400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.721910480000000 ] # c points: - symbol: Ta # 1 coordinates: [ 0.199118600000000, 0.122432500000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 2 coordinates: [ 0.199118600000000, 0.122432500000000, 0.375000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 3 coordinates: [ 0.199118600000000, 0.122432500000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 4 coordinates: [ 0.199118600000000, 0.122432500000000, 0.875000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 5 coordinates: [ 0.300881400000000, 0.622432500000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.300881400000000, 0.622432500000000, 0.375000000000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 7 coordinates: [ 0.300881400000000, 0.622432500000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 8 coordinates: [ 0.300881400000000, 0.622432500000000, 0.875000000000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 9 coordinates: [ 0.800881400000000, 0.877567500000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.800881400000000, 0.877567500000000, 0.375000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 11 coordinates: [ 0.800881400000000, 0.877567500000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 12 coordinates: [ 0.800881400000000, 0.877567500000000, 0.875000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 13 coordinates: [ 0.699118600000000, 0.377567500000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.699118600000000, 0.377567500000000, 0.375000000000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 15 coordinates: [ 0.699118600000000, 0.377567500000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 16 coordinates: [ 0.699118600000000, 0.377567500000000, 0.875000000000000 ] mass: 180.947880 reduced_to: 13 - symbol: Pt # 17 coordinates: [ 0.861024670000000, 0.274668400000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 18 coordinates: [ 0.861024670000000, 0.274668400000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 19 coordinates: [ 0.861024670000000, 0.274668400000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 20 coordinates: [ 0.861024670000000, 0.274668400000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 21 coordinates: [ 0.138975330000000, 0.725331600000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 21 - symbol: Pt # 22 coordinates: [ 0.138975330000000, 0.725331600000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 21 - symbol: Pt # 23 coordinates: [ 0.138975330000000, 0.725331600000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 21 - symbol: Pt # 24 coordinates: [ 0.138975330000000, 0.725331600000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 21 - symbol: Pt # 25 coordinates: [ 0.361024670000000, 0.225331600000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 26 coordinates: [ 0.361024670000000, 0.225331600000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 27 coordinates: [ 0.361024670000000, 0.225331600000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 28 coordinates: [ 0.361024670000000, 0.225331600000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 29 coordinates: [ 0.638975330000000, 0.774668400000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 29 - symbol: Pt # 30 coordinates: [ 0.638975330000000, 0.774668400000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 29 - symbol: Pt # 31 coordinates: [ 0.638975330000000, 0.774668400000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 29 - symbol: Pt # 32 coordinates: [ 0.638975330000000, 0.774668400000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 29 - symbol: Pt # 33 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pt # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pt # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pt # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.066910170000000, 0.626877030000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.066910170000000, 0.626877030000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.066910170000000, 0.626877030000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.066910170000000, 0.626877030000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.222855200000000, 0.998875960000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.222855200000000, 0.998875960000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.222855200000000, 0.998875960000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.222855200000000, 0.998875960000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.433089830000000, 0.126877030000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.433089830000000, 0.126877030000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.433089830000000, 0.126877030000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.433089830000000, 0.126877030000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.467623660000000, 0.658862290000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.467623660000000, 0.658862290000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.467623660000000, 0.658862290000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.467623660000000, 0.658862290000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.277144800000000, 0.498875960000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.277144800000000, 0.498875960000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.277144800000000, 0.498875960000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.277144800000000, 0.498875960000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.967623660000000, 0.841137710000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.967623660000000, 0.841137710000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.967623660000000, 0.841137710000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.967623660000000, 0.841137710000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.722855200000000, 0.501124040000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.722855200000000, 0.501124040000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.722855200000000, 0.501124040000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.722855200000000, 0.501124040000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.032376340000000, 0.158862290000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.032376340000000, 0.158862290000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.032376340000000, 0.158862290000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.032376340000000, 0.158862290000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.736447380000000, 0.209560300000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.736447380000000, 0.209560300000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.736447380000000, 0.209560300000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.736447380000000, 0.209560300000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.532376340000000, 0.341137710000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.532376340000000, 0.341137710000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.532376340000000, 0.341137710000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.532376340000000, 0.341137710000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.566910170000000, 0.873122970000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.566910170000000, 0.873122970000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.566910170000000, 0.873122970000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.566910170000000, 0.873122970000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.236447380000000, 0.290439700000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.236447380000000, 0.290439700000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.236447380000000, 0.290439700000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.236447380000000, 0.290439700000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.777144800000000, 0.001124040000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.777144800000000, 0.001124040000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.777144800000000, 0.001124040000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.777144800000000, 0.001124040000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.263552620000000, 0.790439700000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.263552620000000, 0.790439700000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.263552620000000, 0.790439700000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.263552620000000, 0.790439700000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.763552620000000, 0.709560300000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.763552620000000, 0.709560300000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.763552620000000, 0.709560300000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.763552620000000, 0.709560300000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.933089830000000, 0.373122970000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.933089830000000, 0.373122970000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.933089830000000, 0.373122970000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.933089830000000, 0.373122970000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 101born_effective_charge:- # 1 (Ta) - [ 2.527369970000000, 1.429810110000000, 0.000000000000000 ] - [ 1.559360280000000, 2.907705720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.834097470000000 ]- # 2 (Ta) - [ 2.527369970000000, -1.429810110000000, 0.000000000000000 ] - [ -1.559360280000000, 2.907705720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.834097470000000 ]- # 3 (Ta) - [ 2.527369970000000, 1.429810110000000, 0.000000000000000 ] - [ 1.559360280000000, 2.907705720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.834097470000000 ]- # 4 (Ta) - [ 2.527369970000000, -1.429810110000000, 0.000000000000000 ] - [ -1.559360280000000, 2.907705720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.834097470000000 ]- # 5 (Pt) - [ -0.777434360000000, -0.070502550000000, 0.000000000000000 ] - [ 0.515775290000000, -0.842924710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.058048020000000 ]- # 6 (Pt) - [ -0.777434360000000, -0.070502550000000, 0.000000000000000 ] - [ 0.515775290000000, -0.842924710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.058048020000000 ]- # 7 (Pt) - 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