# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3dc4beb-1499-40db-b908-71ea64b5de4c/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 Na2PtS2 / Cmc2_1 (36) / materials id 10246](https://mdr.nims.go.jp/datasets/c5bb5e2f-e6c5-4307-8d55-4c3d4c5795c2) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.774586145000000, -5.169614510000000, 0.000000000000000 ] # a - [ 1.774586145000000, 5.169614510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.777678060000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.831506470000000, 0.168493530000000, 0.093701760000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.168493530000000, 0.831506470000000, 0.593701760000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.569131700000000, 0.430868300000000, 0.876253430000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.430868300000000, 0.569131700000000, 0.376253430000000 ] mass: 22.989769 - symbol: S # 5 coordinates: [ 0.445239540000000, 0.554760460000000, 0.636078230000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.554760460000000, 0.445239540000000, 0.136078230000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.282615800000000, 0.717384200000000, 0.873456580000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.717384200000000, 0.282615800000000, 0.373456580000000 ] mass: 32.065000 - symbol: Pt # 9 coordinates: [ 0.136167050000000, 0.863832950000000, 0.254509990000000 ] mass: 195.084000 - symbol: Pt # 10 coordinates: [ 0.863832950000000, 0.136167050000000, 0.754509990000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.281755834400477, -0.096719010485755, 0.000000000000000 ] # a* - [ 0.281755834400477, 0.096719010485755, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.092784363610876 ] # c*unit_cell: lattice: - [ 3.549172290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.339229019999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.777678060000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.168493530000000, 0.093701760000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.331506470000000, 0.593701760000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.430868300000000, 0.876253430000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.069131700000000, 0.376253430000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.668493530000000, 0.093701760000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.831506470000000, 0.593701760000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.930868300000000, 0.876253430000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.569131700000000, 0.376253430000000 ] mass: 22.989769 reduced_to: 4 - symbol: S # 9 coordinates: [ 0.500000000000000, 0.054760460000000, 0.636078230000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.445239540000000, 0.136078230000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.500000000000000, 0.217384200000000, 0.873456580000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.000000000000000, 0.282615800000000, 0.373456580000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.000000000000000, 0.554760460000000, 0.636078230000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.500000000000000, 0.945239540000000, 0.136078230000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 15 coordinates: [ 0.000000000000000, 0.717384200000000, 0.873456580000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 16 coordinates: [ 0.500000000000000, 0.782615800000000, 0.373456580000000 ] mass: 32.065000 reduced_to: 12 - symbol: Pt # 17 coordinates: [ 0.500000000000000, 0.363832950000000, 0.254509990000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 18 coordinates: [ 0.000000000000000, 0.136167050000000, 0.754509990000000 ] mass: 195.084000 reduced_to: 18 - symbol: Pt # 19 coordinates: [ 0.000000000000000, 0.863832950000000, 0.254509990000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 20 coordinates: [ 0.500000000000000, 0.636167050000000, 0.754509990000000 ] mass: 195.084000 reduced_to: 18supercell: lattice: - [ 10.647516870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.678458039999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.777678060000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.084246765000000, 0.093701760000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333333333333, 0.084246765000000, 0.093701760000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666666666667, 0.084246765000000, 0.093701760000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.584246765000000, 0.093701760000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333333333333, 0.584246765000000, 0.093701760000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.666666666666667, 0.584246765000000, 0.093701760000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.166666666666667, 0.165753235000000, 0.593701760000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.165753235000000, 0.593701760000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.833333333333333, 0.165753235000000, 0.593701760000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 10 coordinates: [ 0.166666666666667, 0.665753235000000, 0.593701760000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.665753235000000, 0.593701760000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 12 coordinates: [ 0.833333333333333, 0.665753235000000, 0.593701760000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.215434150000000, 0.876253430000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.333333333333333, 0.215434150000000, 0.876253430000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.666666666666667, 0.215434150000000, 0.876253430000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.715434150000000, 0.876253430000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.333333333333333, 0.715434150000000, 0.876253430000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 18 coordinates: [ 0.666666666666667, 0.715434150000000, 0.876253430000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 19 coordinates: [ 0.166666666666667, 0.034565850000000, 0.376253430000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.034565850000000, 0.376253430000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.833333333333333, 0.034565850000000, 0.376253430000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.166666666666667, 0.534565850000000, 0.376253430000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.534565850000000, 0.376253430000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.833333333333333, 0.534565850000000, 0.376253430000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 25 coordinates: [ 0.166666666666667, 0.334246765000000, 0.093701760000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.334246765000000, 0.093701760000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.833333333333333, 0.334246765000000, 0.093701760000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 28 coordinates: [ 0.166666666666667, 0.834246765000000, 0.093701760000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 29 coordinates: [ 0.500000000000000, 0.834246765000000, 0.093701760000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 30 coordinates: [ 0.833333333333333, 0.834246765000000, 0.093701760000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.415753235000000, 0.593701760000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 32 coordinates: [ 0.333333333333333, 0.415753235000000, 0.593701760000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 33 coordinates: [ 0.666666666666667, 0.415753235000000, 0.593701760000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 34 coordinates: [ 0.000000000000000, 0.915753235000000, 0.593701760000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 35 coordinates: [ 0.333333333333333, 0.915753235000000, 0.593701760000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 36 coordinates: [ 0.666666666666667, 0.915753235000000, 0.593701760000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 37 coordinates: [ 0.166666666666667, 0.465434150000000, 0.876253430000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 38 coordinates: [ 0.500000000000000, 0.465434150000000, 0.876253430000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 39 coordinates: [ 0.833333333333333, 0.465434150000000, 0.876253430000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 40 coordinates: [ 0.166666666666667, 0.965434150000000, 0.876253430000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 41 coordinates: [ 0.500000000000000, 0.965434150000000, 0.876253430000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 42 coordinates: [ 0.833333333333333, 0.965434150000000, 0.876253430000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 43 coordinates: [ 0.000000000000000, 0.284565850000000, 0.376253430000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 44 coordinates: [ 0.333333333333333, 0.284565850000000, 0.376253430000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 45 coordinates: [ 0.666666666666667, 0.284565850000000, 0.376253430000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 46 coordinates: [ 0.000000000000000, 0.784565850000000, 0.376253430000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 47 coordinates: [ 0.333333333333333, 0.784565850000000, 0.376253430000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 48 coordinates: [ 0.666666666666667, 0.784565850000000, 0.376253430000000 ] mass: 22.989769 reduced_to: 19 - symbol: S # 49 coordinates: [ 0.166666666666667, 0.027380230000000, 0.636078230000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.500000000000000, 0.027380230000000, 0.636078230000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.833333333333333, 0.027380230000000, 0.636078230000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.166666666666667, 0.527380230000000, 0.636078230000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.500000000000000, 0.527380230000000, 0.636078230000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.833333333333333, 0.527380230000000, 0.636078230000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.222619770000000, 0.136078230000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.333333333333333, 0.222619770000000, 0.136078230000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.666666666666667, 0.222619770000000, 0.136078230000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.000000000000000, 0.722619770000000, 0.136078230000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 59 coordinates: [ 0.333333333333333, 0.722619770000000, 0.136078230000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 60 coordinates: [ 0.666666666666667, 0.722619770000000, 0.136078230000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 61 coordinates: [ 0.166666666666667, 0.108692100000000, 0.873456580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.500000000000000, 0.108692100000000, 0.873456580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.833333333333333, 0.108692100000000, 0.873456580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.166666666666667, 0.608692100000000, 0.873456580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.500000000000000, 0.608692100000000, 0.873456580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 66 coordinates: [ 0.833333333333333, 0.608692100000000, 0.873456580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.141307900000000, 0.373456580000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.333333333333333, 0.141307900000000, 0.373456580000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.666666666666667, 0.141307900000000, 0.373456580000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 70 coordinates: [ 0.000000000000000, 0.641307900000000, 0.373456580000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 71 coordinates: [ 0.333333333333333, 0.641307900000000, 0.373456580000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 72 coordinates: [ 0.666666666666667, 0.641307900000000, 0.373456580000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 73 coordinates: [ 0.000000000000000, 0.277380230000000, 0.636078230000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 74 coordinates: [ 0.333333333333333, 0.277380230000000, 0.636078230000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 75 coordinates: [ 0.666666666666667, 0.277380230000000, 0.636078230000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 76 coordinates: [ 0.000000000000000, 0.777380230000000, 0.636078230000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 77 coordinates: [ 0.333333333333333, 0.777380230000000, 0.636078230000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 78 coordinates: [ 0.666666666666667, 0.777380230000000, 0.636078230000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 79 coordinates: [ 0.166666666666667, 0.472619770000000, 0.136078230000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 80 coordinates: [ 0.500000000000000, 0.472619770000000, 0.136078230000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 81 coordinates: [ 0.833333333333333, 0.472619770000000, 0.136078230000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 82 coordinates: [ 0.166666666666667, 0.972619770000000, 0.136078230000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 83 coordinates: [ 0.500000000000000, 0.972619770000000, 0.136078230000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 84 coordinates: [ 0.833333333333333, 0.972619770000000, 0.136078230000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 85 coordinates: [ 0.000000000000000, 0.358692100000000, 0.873456580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 86 coordinates: [ 0.333333333333333, 0.358692100000000, 0.873456580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 87 coordinates: [ 0.666666666666667, 0.358692100000000, 0.873456580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 88 coordinates: [ 0.000000000000000, 0.858692100000000, 0.873456580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 89 coordinates: [ 0.333333333333333, 0.858692100000000, 0.873456580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 90 coordinates: [ 0.666666666666667, 0.858692100000000, 0.873456580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 91 coordinates: [ 0.166666666666667, 0.391307900000000, 0.373456580000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 92 coordinates: [ 0.500000000000000, 0.391307900000000, 0.373456580000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 93 coordinates: [ 0.833333333333333, 0.391307900000000, 0.373456580000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 94 coordinates: [ 0.166666666666667, 0.891307900000000, 0.373456580000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 95 coordinates: [ 0.500000000000000, 0.891307900000000, 0.373456580000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 96 coordinates: [ 0.833333333333333, 0.891307900000000, 0.373456580000000 ] mass: 32.065000 reduced_to: 67 - symbol: Pt # 97 coordinates: [ 0.166666666666667, 0.181916475000000, 0.254509990000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 98 coordinates: [ 0.500000000000000, 0.181916475000000, 0.254509990000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 99 coordinates: [ 0.833333333333333, 0.181916475000000, 0.254509990000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 100 coordinates: [ 0.166666666666667, 0.681916475000000, 0.254509990000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 101 coordinates: [ 0.500000000000000, 0.681916475000000, 0.254509990000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 102 coordinates: [ 0.833333333333333, 0.681916475000000, 0.254509990000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 103 coordinates: [ 0.000000000000000, 0.068083525000000, 0.754509990000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 104 coordinates: [ 0.333333333333333, 0.068083525000000, 0.754509990000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 105 coordinates: [ 0.666666666666667, 0.068083525000000, 0.754509990000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 106 coordinates: [ 0.000000000000000, 0.568083525000000, 0.754509990000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 107 coordinates: [ 0.333333333333333, 0.568083525000000, 0.754509990000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 108 coordinates: [ 0.666666666666667, 0.568083525000000, 0.754509990000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 109 coordinates: [ 0.000000000000000, 0.431916475000000, 0.254509990000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 110 coordinates: [ 0.333333333333333, 0.431916475000000, 0.254509990000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 111 coordinates: [ 0.666666666666667, 0.431916475000000, 0.254509990000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 112 coordinates: [ 0.000000000000000, 0.931916475000000, 0.254509990000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 113 coordinates: [ 0.333333333333333, 0.931916475000000, 0.254509990000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 114 coordinates: [ 0.666666666666667, 0.931916475000000, 0.254509990000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 115 coordinates: [ 0.166666666666667, 0.318083525000000, 0.754509990000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 116 coordinates: [ 0.500000000000000, 0.318083525000000, 0.754509990000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 117 coordinates: [ 0.833333333333333, 0.318083525000000, 0.754509990000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 118 coordinates: [ 0.166666666666667, 0.818083525000000, 0.754509990000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 119 coordinates: [ 0.500000000000000, 0.818083525000000, 0.754509990000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 120 coordinates: [ 0.833333333333333, 0.818083525000000, 0.754509990000000 ] mass: 195.084000 reduced_to: 103born_effective_charge:- # 1 (Na) - [ 1.193908930000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.317965070000000, 0.169227360000000 ] - [ -0.000000000000000, -0.068508730000000, 1.347733480000000 ]- # 2 (Na) - [ 1.193908930000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.317965070000000, -0.169227360000000 ] - [ 0.000000000000000, 0.068508730000000, 1.347733480000000 ]- # 3 (Na) - [ 0.986754800000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.393155940000000, -0.284724700000000 ] - 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