# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8c5ced1c-7dd9-4755-8319-b41a698ea86e/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 TbCl3 / P6_3/m (176) / materials id 568170](https://mdr.nims.go.jp/datasets/b1362ecc-752e-4d42-b352-5fedbbee786d) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 7.296813210000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.648406600000000, 6.319225610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.998465130000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 158.925350 - symbol: Cl # 3 coordinates: [ 0.697773730000000, 0.609692480000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.609692480000000, 0.911918750000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.390307520000000, 0.088081250000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.911918750000000, 0.302226270000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.302226270000000, 0.390307520000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.088081250000000, 0.697773730000000, 0.250000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.137046128387875, 0.079123618964250, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.158247238145371, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.250095966198910 ] # c*unit_cell: lattice: - [ 7.296813210000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.648406600000000, 6.319225610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.998465130000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.697773730000000, 0.609692480000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.609692480000000, 0.911918750000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.390307520000000, 0.088081250000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.911918750000000, 0.302226270000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.302226270000000, 0.390307520000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.088081250000000, 0.697773730000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 8supercell: lattice: - [ 14.593626420000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.296813200000000, 12.638451220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.993860520000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.062500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.062500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.062500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.062500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.312500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.312500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.312500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.312500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.562500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.562500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.562500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.562500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.812500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.812500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.812500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.812500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.187500000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.187500000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.187500000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.187500000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.437500000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.437500000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.437500000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.437500000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.687500000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.687500000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.687500000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.687500000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.937500000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.937500000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.937500000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.937500000000000 ] mass: 158.925350 reduced_to: 17 - symbol: Cl # 33 coordinates: [ 0.348886865000000, 0.304846240000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.848886865000000, 0.304846240000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.348886865000000, 0.804846240000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.848886865000000, 0.804846240000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.348886865000000, 0.304846240000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 38 coordinates: [ 0.848886865000000, 0.304846240000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 39 coordinates: [ 0.348886865000000, 0.804846240000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.848886865000000, 0.804846240000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.348886865000000, 0.304846240000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 42 coordinates: [ 0.848886865000000, 0.304846240000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 43 coordinates: [ 0.348886865000000, 0.804846240000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 44 coordinates: [ 0.848886865000000, 0.804846240000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 45 coordinates: [ 0.348886865000000, 0.304846240000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 46 coordinates: [ 0.848886865000000, 0.304846240000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 47 coordinates: [ 0.348886865000000, 0.804846240000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 48 coordinates: [ 0.848886865000000, 0.804846240000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 49 coordinates: [ 0.304846240000000, 0.455959375000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.804846240000000, 0.455959375000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.304846240000000, 0.955959375000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.804846240000000, 0.955959375000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.304846240000000, 0.455959375000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.804846240000000, 0.455959375000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.304846240000000, 0.955959375000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.804846240000000, 0.955959375000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.304846240000000, 0.455959375000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 58 coordinates: [ 0.804846240000000, 0.455959375000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 59 coordinates: [ 0.304846240000000, 0.955959375000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 60 coordinates: [ 0.804846240000000, 0.955959375000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 61 coordinates: [ 0.304846240000000, 0.455959375000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 62 coordinates: [ 0.804846240000000, 0.455959375000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 63 coordinates: [ 0.304846240000000, 0.955959375000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 64 coordinates: [ 0.804846240000000, 0.955959375000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 65 coordinates: [ 0.195153760000000, 0.044040625000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.695153760000000, 0.044040625000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.195153760000000, 0.544040625000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.695153760000000, 0.544040625000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.195153760000000, 0.044040625000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 70 coordinates: [ 0.695153760000000, 0.044040625000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 71 coordinates: [ 0.195153760000000, 0.544040625000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 72 coordinates: [ 0.695153760000000, 0.544040625000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 73 coordinates: [ 0.195153760000000, 0.044040625000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 74 coordinates: [ 0.695153760000000, 0.044040625000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 75 coordinates: [ 0.195153760000000, 0.544040625000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 76 coordinates: [ 0.695153760000000, 0.544040625000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 77 coordinates: [ 0.195153760000000, 0.044040625000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 78 coordinates: [ 0.695153760000000, 0.044040625000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 79 coordinates: [ 0.195153760000000, 0.544040625000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 80 coordinates: [ 0.695153760000000, 0.544040625000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 81 coordinates: [ 0.455959375000000, 0.151113135000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.955959375000000, 0.151113135000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.455959375000000, 0.651113135000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.955959375000000, 0.651113135000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.455959375000000, 0.151113135000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 86 coordinates: [ 0.955959375000000, 0.151113135000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 87 coordinates: [ 0.455959375000000, 0.651113135000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 88 coordinates: [ 0.955959375000000, 0.651113135000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 89 coordinates: [ 0.455959375000000, 0.151113135000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 90 coordinates: [ 0.955959375000000, 0.151113135000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 91 coordinates: [ 0.455959375000000, 0.651113135000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 92 coordinates: [ 0.955959375000000, 0.651113135000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 93 coordinates: [ 0.455959375000000, 0.151113135000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 94 coordinates: [ 0.955959375000000, 0.151113135000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 95 coordinates: [ 0.455959375000000, 0.651113135000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 96 coordinates: [ 0.955959375000000, 0.651113135000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 97 coordinates: [ 0.151113135000000, 0.195153760000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.651113135000000, 0.195153760000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.151113135000000, 0.695153760000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.651113135000000, 0.695153760000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.151113135000000, 0.195153760000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 102 coordinates: [ 0.651113135000000, 0.195153760000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 103 coordinates: [ 0.151113135000000, 0.695153760000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 104 coordinates: [ 0.651113135000000, 0.695153760000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 105 coordinates: [ 0.151113135000000, 0.195153760000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 106 coordinates: [ 0.651113135000000, 0.195153760000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 107 coordinates: [ 0.151113135000000, 0.695153760000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 108 coordinates: [ 0.651113135000000, 0.695153760000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 109 coordinates: [ 0.151113135000000, 0.195153760000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 110 coordinates: [ 0.651113135000000, 0.195153760000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 111 coordinates: [ 0.151113135000000, 0.695153760000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 112 coordinates: [ 0.651113135000000, 0.695153760000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 113 coordinates: [ 0.044040625000000, 0.348886865000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 114 coordinates: [ 0.544040625000000, 0.348886865000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 115 coordinates: [ 0.044040625000000, 0.848886865000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 116 coordinates: [ 0.544040625000000, 0.848886865000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 117 coordinates: [ 0.044040625000000, 0.348886865000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 118 coordinates: [ 0.544040625000000, 0.348886865000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 119 coordinates: [ 0.044040625000000, 0.848886865000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 120 coordinates: [ 0.544040625000000, 0.848886865000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 121 coordinates: [ 0.044040625000000, 0.348886865000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 122 coordinates: [ 0.544040625000000, 0.348886865000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 123 coordinates: [ 0.044040625000000, 0.848886865000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 124 coordinates: [ 0.544040625000000, 0.848886865000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 125 coordinates: [ 0.044040625000000, 0.348886865000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 126 coordinates: [ 0.544040625000000, 0.348886865000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 127 coordinates: [ 0.044040625000000, 0.848886865000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 128 coordinates: [ 0.544040625000000, 0.848886865000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 113born_effective_charge:- # 1 (Tb) - [ 3.457535080000000, -0.055078320000000, 0.000000000000000 ] - [ 0.055078320000000, 3.457535080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.299987180000000 ]- # 2 (Tb) - [ 3.457535080000000, -0.055078320000000, 0.000000000000000 ] - [ 0.055078320000000, 3.457535080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.299987180000000 ]- # 3 (Cl) - [ -1.386748670000000, 0.467115440000000, 0.000000000000000 ] - [ 0.430396560000000, -0.918274710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.433329060000000 ]- # 4 (Cl) - [ -0.646759103886252, -0.003163384459291, 0.000000000000000 ] - [ -0.039882265113808, -1.658264276113748, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.433329060000000 ]- # 5 (Cl) - [ -0.646759103886252, -0.003163384459291, 0.000000000000000 ] - [ -0.039882265113808, -1.658264276113748, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.433329060000000 ]- # 6 (Cl) - [ -1.424027296070168, -0.408873735693740, 0.000000000000000 ] - [ -0.445592614672670, -0.880996083929832, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.433329060000000 ]- # 7 (Cl) - [ -1.386748670000000, 0.467115440000000, 0.000000000000000 ] - [ 0.430396560000000, -0.918274710000000, 0.000000000000000 ] - 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