# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ecc48f19-ae4e-4245-92a1-6181643520fe/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 Dy5AgS8 / I-4 (82) / materials id 35512](https://mdr.nims.go.jp/datasets/59e07f92-0d43-44a9-9051-757eff63e77c) ## 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: "I-4" number: 82 Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.080408565000000, 4.080408565000000, 4.117226000000000 ] # a - [ 4.080408565000000, -4.080408565000000, 4.117226000000000 ] # b - [ 4.080408565000000, 4.080408565000000, -4.117226000000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Dy # 2 coordinates: [ 0.001091240000000, 0.881212700000000, 0.617033000000000 ] mass: 162.500000 - symbol: Dy # 3 coordinates: [ 0.615941760000000, 0.998908760000000, 0.880121460000000 ] mass: 162.500000 - symbol: Dy # 4 coordinates: [ 0.264179700000000, 0.384058240000000, 0.382967000000000 ] mass: 162.500000 - symbol: Dy # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 162.500000 - symbol: Dy # 6 coordinates: [ 0.118787300000000, 0.735820300000000, 0.119878540000000 ] mass: 162.500000 - symbol: S # 7 coordinates: [ 0.868973180000000, 0.477994310000000, 0.251968590000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.367051350000000, 0.107498090000000, 0.106762640000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.892501910000000, 0.999264550000000, 0.259553260000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.739711290000000, 0.632948650000000, 0.740446740000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.226025720000000, 0.617004590000000, 0.748031410000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.522005690000000, 0.773974280000000, 0.390978870000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.382995410000000, 0.131026820000000, 0.609021130000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.000735450000000, 0.260288710000000, 0.893237360000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.122536748964010, 0.121440989637197 ] # a* - [ 0.122536748964010, 0.000000000000000, 0.121440989637197 ] # b* - [ 0.122536748964010, 0.122536748964010, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.160817130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.160817130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.234451999999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Dy # 3 coordinates: [ 0.248577230000000, 0.368455770000000, 0.632635470000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.131544230000000, 0.748577230000000, 0.867364530000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 5 coordinates: [ 0.751422770000000, 0.631544230000000, 0.632635470000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 6 - symbol: Dy # 7 coordinates: [ 0.868455770000000, 0.251422770000000, 0.867364530000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 8 coordinates: [ 0.748577230000000, 0.868455770000000, 0.132635470000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 9 coordinates: [ 0.631544230000000, 0.248577230000000, 0.367364530000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 10 coordinates: [ 0.251422770000000, 0.131544230000000, 0.132635470000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 6 - symbol: Dy # 12 coordinates: [ 0.368455770000000, 0.751422770000000, 0.367364530000000 ] mass: 162.500000 reduced_to: 7 - symbol: S # 13 coordinates: [ 0.930494860000000, 0.321473730000000, 0.547499450000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.923604690000000, 0.183157950000000, 0.183893400000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.683157950000000, 0.576395310000000, 0.316106600000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.816842050000000, 0.923604690000000, 0.816106600000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.569505140000000, 0.178526270000000, 0.047499450000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.821473730000000, 0.569505140000000, 0.952500550000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.178526270000000, 0.430494860000000, 0.952500550000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.576395310000000, 0.316842050000000, 0.683893400000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.430494860000000, 0.821473730000000, 0.047499450000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.423604690000000, 0.683157950000000, 0.683893400000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.183157950000000, 0.076395310000000, 0.816106600000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.316842050000000, 0.423604690000000, 0.316106600000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 25 coordinates: [ 0.069505140000000, 0.678526270000000, 0.547499450000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.321473730000000, 0.069505140000000, 0.452500550000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 27 coordinates: [ 0.678526270000000, 0.930494860000000, 0.452500550000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.076395310000000, 0.816842050000000, 0.183893400000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 16.321634260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.321634260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.234451999999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Dy # 9 coordinates: [ 0.124288615000000, 0.184227885000000, 0.632635470000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 10 coordinates: [ 0.624288615000000, 0.184227885000000, 0.632635470000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 11 coordinates: [ 0.124288615000000, 0.684227885000000, 0.632635470000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 12 coordinates: [ 0.624288615000000, 0.684227885000000, 0.632635470000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 13 coordinates: [ 0.065772115000000, 0.374288615000000, 0.867364530000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 14 coordinates: [ 0.565772115000000, 0.374288615000000, 0.867364530000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 15 coordinates: [ 0.065772115000000, 0.874288615000000, 0.867364530000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 16 coordinates: [ 0.565772115000000, 0.874288615000000, 0.867364530000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 17 coordinates: [ 0.375711385000000, 0.315772115000000, 0.632635470000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 18 coordinates: [ 0.875711385000000, 0.315772115000000, 0.632635470000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 19 coordinates: [ 0.375711385000000, 0.815772115000000, 0.632635470000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 20 coordinates: [ 0.875711385000000, 0.815772115000000, 0.632635470000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 25 coordinates: [ 0.434227885000000, 0.125711385000000, 0.867364530000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 26 coordinates: [ 0.934227885000000, 0.125711385000000, 0.867364530000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 27 coordinates: [ 0.434227885000000, 0.625711385000000, 0.867364530000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 28 coordinates: [ 0.934227885000000, 0.625711385000000, 0.867364530000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 29 coordinates: [ 0.374288615000000, 0.434227885000000, 0.132635470000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 30 coordinates: [ 0.874288615000000, 0.434227885000000, 0.132635470000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 31 coordinates: [ 0.374288615000000, 0.934227885000000, 0.132635470000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 32 coordinates: [ 0.874288615000000, 0.934227885000000, 0.132635470000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 33 coordinates: [ 0.315772115000000, 0.124288615000000, 0.367364530000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 34 coordinates: [ 0.815772115000000, 0.124288615000000, 0.367364530000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 35 coordinates: [ 0.315772115000000, 0.624288615000000, 0.367364530000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 36 coordinates: [ 0.815772115000000, 0.624288615000000, 0.367364530000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 37 coordinates: [ 0.125711385000000, 0.065772115000000, 0.132635470000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 38 coordinates: [ 0.625711385000000, 0.065772115000000, 0.132635470000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 39 coordinates: [ 0.125711385000000, 0.565772115000000, 0.132635470000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 40 coordinates: [ 0.625711385000000, 0.565772115000000, 0.132635470000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 45 coordinates: [ 0.184227885000000, 0.375711385000000, 0.367364530000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 46 coordinates: [ 0.684227885000000, 0.375711385000000, 0.367364530000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 47 coordinates: [ 0.184227885000000, 0.875711385000000, 0.367364530000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 48 coordinates: [ 0.684227885000000, 0.875711385000000, 0.367364530000000 ] mass: 162.500000 reduced_to: 25 - symbol: S # 49 coordinates: [ 0.465247430000000, 0.160736865000000, 0.547499450000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.965247430000000, 0.160736865000000, 0.547499450000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.465247430000000, 0.660736865000000, 0.547499450000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.965247430000000, 0.660736865000000, 0.547499450000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.461802345000000, 0.091578975000000, 0.183893400000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.961802345000000, 0.091578975000000, 0.183893400000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.461802345000000, 0.591578975000000, 0.183893400000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.961802345000000, 0.591578975000000, 0.183893400000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.341578975000000, 0.288197655000000, 0.316106600000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.841578975000000, 0.288197655000000, 0.316106600000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.341578975000000, 0.788197655000000, 0.316106600000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.841578975000000, 0.788197655000000, 0.316106600000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.408421025000000, 0.461802345000000, 0.816106600000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.908421025000000, 0.461802345000000, 0.816106600000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.408421025000000, 0.961802345000000, 0.816106600000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.908421025000000, 0.961802345000000, 0.816106600000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.284752570000000, 0.089263135000000, 0.047499450000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.784752570000000, 0.089263135000000, 0.047499450000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.284752570000000, 0.589263135000000, 0.047499450000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.784752570000000, 0.589263135000000, 0.047499450000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.410736865000000, 0.284752570000000, 0.952500550000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.910736865000000, 0.284752570000000, 0.952500550000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.410736865000000, 0.784752570000000, 0.952500550000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.910736865000000, 0.784752570000000, 0.952500550000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.089263135000000, 0.215247430000000, 0.952500550000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.589263135000000, 0.215247430000000, 0.952500550000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.089263135000000, 0.715247430000000, 0.952500550000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.589263135000000, 0.715247430000000, 0.952500550000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.288197655000000, 0.158421025000000, 0.683893400000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.788197655000000, 0.158421025000000, 0.683893400000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.288197655000000, 0.658421025000000, 0.683893400000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.788197655000000, 0.658421025000000, 0.683893400000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.215247430000000, 0.410736865000000, 0.047499450000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 82 coordinates: [ 0.715247430000000, 0.410736865000000, 0.047499450000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 83 coordinates: [ 0.215247430000000, 0.910736865000000, 0.047499450000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 84 coordinates: [ 0.715247430000000, 0.910736865000000, 0.047499450000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 85 coordinates: [ 0.211802345000000, 0.341578975000000, 0.683893400000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 86 coordinates: [ 0.711802345000000, 0.341578975000000, 0.683893400000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 87 coordinates: [ 0.211802345000000, 0.841578975000000, 0.683893400000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 88 coordinates: [ 0.711802345000000, 0.841578975000000, 0.683893400000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 89 coordinates: [ 0.091578975000000, 0.038197655000000, 0.816106600000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 90 coordinates: [ 0.591578975000000, 0.038197655000000, 0.816106600000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 91 coordinates: [ 0.091578975000000, 0.538197655000000, 0.816106600000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 92 coordinates: [ 0.591578975000000, 0.538197655000000, 0.816106600000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 93 coordinates: [ 0.158421025000000, 0.211802345000000, 0.316106600000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 94 coordinates: [ 0.658421025000000, 0.211802345000000, 0.316106600000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 95 coordinates: [ 0.158421025000000, 0.711802345000000, 0.316106600000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 96 coordinates: [ 0.658421025000000, 0.711802345000000, 0.316106600000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 97 coordinates: [ 0.034752570000000, 0.339263135000000, 0.547499450000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.534752570000000, 0.339263135000000, 0.547499450000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.034752570000000, 0.839263135000000, 0.547499450000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 100 coordinates: [ 0.534752570000000, 0.839263135000000, 0.547499450000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 101 coordinates: [ 0.160736865000000, 0.034752570000000, 0.452500550000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 102 coordinates: [ 0.660736865000000, 0.034752570000000, 0.452500550000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 103 coordinates: [ 0.160736865000000, 0.534752570000000, 0.452500550000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 104 coordinates: [ 0.660736865000000, 0.534752570000000, 0.452500550000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 105 coordinates: [ 0.339263135000000, 0.465247430000000, 0.452500550000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.839263135000000, 0.465247430000000, 0.452500550000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.339263135000000, 0.965247430000000, 0.452500550000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.839263135000000, 0.965247430000000, 0.452500550000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.038197655000000, 0.408421025000000, 0.183893400000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 110 coordinates: [ 0.538197655000000, 0.408421025000000, 0.183893400000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 111 coordinates: [ 0.038197655000000, 0.908421025000000, 0.183893400000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 112 coordinates: [ 0.538197655000000, 0.908421025000000, 0.183893400000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Ag) - 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