# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8e9239e8-865b-4243-9bb3-1062423265ca/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 TbCl2F / C2/c (15) / materials id 560119](https://mdr.nims.go.jp/datasets/d1421906-7caf-4042-a8d0-125030c0a2cc) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.386189060000000, -2.892598805000000, 0.001834435000000 ] # a - [ 4.386189060000000, 2.892598805000000, 0.001834435000000 ] # b - [ -2.257399850000000, 0.000000000000000, 6.358226620000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.766116060000000, 0.233883940000000, 0.250000000000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.233883940000000, 0.766116060000000, 0.750000000000000 ] mass: 158.925350 - symbol: Cl # 3 coordinates: [ 0.657726410000000, 0.720234650000000, 0.108478310000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.342273590000000, 0.279765350000000, 0.891521690000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.720234650000000, 0.657726410000000, 0.608478310000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.279765350000000, 0.342273590000000, 0.391521690000000 ] mass: 35.453000 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.113977250147814, -0.172854942460643, 0.040466036013527 ] # a* - [ 0.113977250147814, 0.172854942460643, 0.040466036013527 ] # b* - [ -0.000065767978831, 0.000000000000000, 0.157253208344193 ] # c*unit_cell: lattice: - [ 8.772378120000001, 0.000000000000000, 0.003668870000000 ] # a - [ 0.000000000000000, 5.785197610000000, 0.000000000000000 ] # b - [ -2.257399850000000, 0.000000000000000, 6.358226620000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.500000000000000, 0.733883940000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.500000000000000, 0.266116060000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.000000000000000, 0.233883940000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.000000000000000, 0.766116060000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Cl # 5 coordinates: [ 0.688980530000000, 0.031254120000000, 0.108478310000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.311019470000000, 0.968745880000000, 0.891521690000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.688980530000000, 0.968745880000000, 0.608478310000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.311019470000000, 0.031254120000000, 0.391521690000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.188980530000000, 0.531254120000000, 0.108478310000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 10 coordinates: [ 0.811019470000000, 0.468745880000000, 0.891521690000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 11 coordinates: [ 0.188980530000000, 0.468745880000000, 0.608478310000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 12 coordinates: [ 0.811019470000000, 0.531254120000000, 0.391521690000000 ] mass: 35.453000 reduced_to: 8 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 14supercell: lattice: - [ 17.544756240000002, 0.000000000000000, 0.007337740000000 ] # a - [ 0.000000000000000, 11.570395220000000, 0.000000000000000 ] # b - [ -4.514799700000000, 0.000000000000000, 12.716453240000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.250000000000000, 0.366941970000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.750000000000000, 0.366941970000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.250000000000000, 0.866941970000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.750000000000000, 0.866941970000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 5 coordinates: [ 0.250000000000000, 0.366941970000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.750000000000000, 0.366941970000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 7 coordinates: [ 0.250000000000000, 0.866941970000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 8 coordinates: [ 0.750000000000000, 0.866941970000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 9 coordinates: [ 0.250000000000000, 0.133058030000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.750000000000000, 0.133058030000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.250000000000000, 0.633058030000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 12 coordinates: [ 0.750000000000000, 0.633058030000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 13 coordinates: [ 0.250000000000000, 0.133058030000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 14 coordinates: [ 0.750000000000000, 0.133058030000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 15 coordinates: [ 0.250000000000000, 0.633058030000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 16 coordinates: [ 0.750000000000000, 0.633058030000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 17 coordinates: [ 0.000000000000000, 0.116941970000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 18 coordinates: [ 0.500000000000000, 0.116941970000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 19 coordinates: [ 0.000000000000000, 0.616941970000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 20 coordinates: [ 0.500000000000000, 0.616941970000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 21 coordinates: [ 0.000000000000000, 0.116941970000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 22 coordinates: [ 0.500000000000000, 0.116941970000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 23 coordinates: [ 0.000000000000000, 0.616941970000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 24 coordinates: [ 0.500000000000000, 0.616941970000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 25 coordinates: [ 0.000000000000000, 0.383058030000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 26 coordinates: [ 0.500000000000000, 0.383058030000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 27 coordinates: [ 0.000000000000000, 0.883058030000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 28 coordinates: [ 0.500000000000000, 0.883058030000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 29 coordinates: [ 0.000000000000000, 0.383058030000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 30 coordinates: [ 0.500000000000000, 0.383058030000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 31 coordinates: [ 0.000000000000000, 0.883058030000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 32 coordinates: [ 0.500000000000000, 0.883058030000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Cl # 33 coordinates: [ 0.344490265000000, 0.015627060000000, 0.054239155000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.844490265000000, 0.015627060000000, 0.054239155000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.344490265000000, 0.515627060000000, 0.054239155000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.844490265000000, 0.515627060000000, 0.054239155000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.344490265000000, 0.015627060000000, 0.554239155000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 38 coordinates: [ 0.844490265000000, 0.015627060000000, 0.554239155000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 39 coordinates: [ 0.344490265000000, 0.515627060000000, 0.554239155000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.844490265000000, 0.515627060000000, 0.554239155000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.155509735000000, 0.484372940000000, 0.445760845000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.655509735000000, 0.484372940000000, 0.445760845000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.155509735000000, 0.984372940000000, 0.445760845000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.655509735000000, 0.984372940000000, 0.445760845000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.155509735000000, 0.484372940000000, 0.945760845000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 46 coordinates: [ 0.655509735000000, 0.484372940000000, 0.945760845000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 47 coordinates: [ 0.155509735000000, 0.984372940000000, 0.945760845000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 48 coordinates: [ 0.655509735000000, 0.984372940000000, 0.945760845000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 49 coordinates: [ 0.344490265000000, 0.484372940000000, 0.304239155000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.844490265000000, 0.484372940000000, 0.304239155000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.344490265000000, 0.984372940000000, 0.304239155000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.844490265000000, 0.984372940000000, 0.304239155000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.344490265000000, 0.484372940000000, 0.804239155000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.844490265000000, 0.484372940000000, 0.804239155000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.344490265000000, 0.984372940000000, 0.804239155000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.844490265000000, 0.984372940000000, 0.804239155000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.155509735000000, 0.015627060000000, 0.195760845000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.655509735000000, 0.015627060000000, 0.195760845000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.155509735000000, 0.515627060000000, 0.195760845000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.655509735000000, 0.515627060000000, 0.195760845000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.155509735000000, 0.015627060000000, 0.695760845000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 62 coordinates: [ 0.655509735000000, 0.015627060000000, 0.695760845000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 63 coordinates: [ 0.155509735000000, 0.515627060000000, 0.695760845000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 64 coordinates: [ 0.655509735000000, 0.515627060000000, 0.695760845000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 65 coordinates: [ 0.094490265000000, 0.265627060000000, 0.054239155000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 66 coordinates: [ 0.594490265000000, 0.265627060000000, 0.054239155000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 67 coordinates: [ 0.094490265000000, 0.765627060000000, 0.054239155000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 68 coordinates: [ 0.594490265000000, 0.765627060000000, 0.054239155000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 69 coordinates: [ 0.094490265000000, 0.265627060000000, 0.554239155000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 70 coordinates: [ 0.594490265000000, 0.265627060000000, 0.554239155000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 71 coordinates: [ 0.094490265000000, 0.765627060000000, 0.554239155000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 72 coordinates: [ 0.594490265000000, 0.765627060000000, 0.554239155000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 73 coordinates: [ 0.405509735000000, 0.234372940000000, 0.445760845000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 74 coordinates: [ 0.905509735000000, 0.234372940000000, 0.445760845000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 75 coordinates: [ 0.405509735000000, 0.734372940000000, 0.445760845000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 76 coordinates: [ 0.905509735000000, 0.734372940000000, 0.445760845000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 77 coordinates: [ 0.405509735000000, 0.234372940000000, 0.945760845000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 78 coordinates: [ 0.905509735000000, 0.234372940000000, 0.945760845000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 79 coordinates: [ 0.405509735000000, 0.734372940000000, 0.945760845000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 80 coordinates: [ 0.905509735000000, 0.734372940000000, 0.945760845000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 81 coordinates: [ 0.094490265000000, 0.234372940000000, 0.304239155000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 82 coordinates: [ 0.594490265000000, 0.234372940000000, 0.304239155000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 83 coordinates: [ 0.094490265000000, 0.734372940000000, 0.304239155000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 84 coordinates: [ 0.594490265000000, 0.734372940000000, 0.304239155000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 85 coordinates: [ 0.094490265000000, 0.234372940000000, 0.804239155000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 86 coordinates: [ 0.594490265000000, 0.234372940000000, 0.804239155000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 87 coordinates: [ 0.094490265000000, 0.734372940000000, 0.804239155000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 88 coordinates: [ 0.594490265000000, 0.734372940000000, 0.804239155000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 89 coordinates: [ 0.405509735000000, 0.265627060000000, 0.195760845000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 90 coordinates: [ 0.905509735000000, 0.265627060000000, 0.195760845000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 91 coordinates: [ 0.405509735000000, 0.765627060000000, 0.195760845000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 92 coordinates: [ 0.905509735000000, 0.765627060000000, 0.195760845000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 93 coordinates: [ 0.405509735000000, 0.265627060000000, 0.695760845000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 94 coordinates: [ 0.905509735000000, 0.265627060000000, 0.695760845000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 95 coordinates: [ 0.405509735000000, 0.765627060000000, 0.695760845000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 96 coordinates: [ 0.905509735000000, 0.765627060000000, 0.695760845000000 ] mass: 35.453000 reduced_to: 57 - symbol: F # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 113 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 121 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 122 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 123 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 124 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 125 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 126 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 127 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 128 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 105born_effective_charge:- # 1 (Tb) - [ 4.007183460000000, -0.000000000000000, -0.071001040000000 ] - [ -0.000000000000000, 3.925718940000000, 0.000000000000000 ] - [ -0.040868740000000, -0.000000000000000, 4.267861680000000 ]- # 2 (Tb) - [ 4.007183460000000, -0.000000000000000, -0.071001040000000 ] - 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