# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/27671776-e320-4a41-9775-8b574432c974/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 NaErCl4 / P2/c (13) / materials id 29083](https://mdr.nims.go.jp/datasets/0b33fd81-9630-4d06-8633-d7312e7d220e) ## 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: "P2/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.331409439999999, 0.000000000000000, 0.010897430000000 ] # a - [ 0.000000000000000, 7.580715560000000, 0.000000000000000 ] # b - [ -0.308244880000000, 0.000000000000000, 6.679942360000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.647124520000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.352875480000000, 0.750000000000000 ] mass: 22.989769 - symbol: Cl # 3 coordinates: [ 0.254103620000000, 0.375921930000000, 0.404164380000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.745896380000000, 0.375921930000000, 0.095835620000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.776292090000000, 0.896177660000000, 0.065285480000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.223707910000000, 0.896177660000000, 0.434714520000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.223707910000000, 0.103822340000000, 0.934714520000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.776292090000000, 0.103822340000000, 0.565285480000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.254103620000000, 0.624078070000000, 0.904164380000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.745896380000000, 0.624078070000000, 0.595835620000000 ] mass: 35.453000 - symbol: Er # 11 coordinates: [ 0.000000000000000, 0.154954650000000, 0.250000000000000 ] mass: 167.259000 - symbol: Er # 12 coordinates: [ 0.000000000000000, 0.845045350000000, 0.750000000000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.157930172212260, 0.000000000000000, 0.007287662730962 ] # a* - [ 0.000000000000000, 0.131913668582495, 0.000000000000000 ] # b* - [ -0.000257641893271, 0.000000000000000, 0.149690001697189 ] # c*unit_cell: lattice: - [ 6.331409440000000, 0.000000000000000, 0.010897430000000 ] # a - [ 0.000000000000000, 7.580715560000000, 0.000000000000000 ] # b - [ -0.308244880000000, 0.000000000000000, 6.679942360000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.647124520000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.352875480000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.254103620000000, 0.375921930000000, 0.404164380000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.745896380000000, 0.375921930000000, 0.095835620000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.776292090000000, 0.896177660000000, 0.065285480000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.223707910000000, 0.896177660000000, 0.434714520000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.223707910000000, 0.103822340000000, 0.934714520000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.776292090000000, 0.103822340000000, 0.565285480000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.254103620000000, 0.624078070000000, 0.904164380000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.745896380000000, 0.624078070000000, 0.595835620000000 ] mass: 35.453000 reduced_to: 10 - symbol: Er # 11 coordinates: [ 0.000000000000000, 0.154954650000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 11 - symbol: Er # 12 coordinates: [ 0.000000000000000, 0.845045350000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 12supercell: lattice: - [ 18.994228319999998, 0.000000000000000, 0.032692290000000 ] # a - [ 0.000000000000000, 15.161431120000000, 0.000000000000000 ] # b - [ -0.616489760000000, 0.000000000000000, 13.359884720000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.166666666666667, 0.323562260000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.323562260000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.833333333333333, 0.323562260000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.166666666666667, 0.823562260000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.823562260000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.833333333333333, 0.823562260000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.166666666666667, 0.323562260000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.323562260000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.833333333333333, 0.323562260000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.166666666666667, 0.823562260000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.823562260000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.833333333333333, 0.823562260000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.166666666666667, 0.176437740000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.176437740000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.833333333333333, 0.176437740000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.166666666666667, 0.676437740000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.500000000000000, 0.676437740000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 18 coordinates: [ 0.833333333333333, 0.676437740000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 19 coordinates: [ 0.166666666666667, 0.176437740000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.176437740000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 21 coordinates: [ 0.833333333333333, 0.176437740000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 22 coordinates: [ 0.166666666666667, 0.676437740000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.676437740000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 24 coordinates: [ 0.833333333333333, 0.676437740000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Cl # 25 coordinates: [ 0.084701206666667, 0.187960965000000, 0.202082190000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.418034540000000, 0.187960965000000, 0.202082190000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.751367873333333, 0.187960965000000, 0.202082190000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.084701206666667, 0.687960965000000, 0.202082190000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.418034540000000, 0.687960965000000, 0.202082190000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 30 coordinates: [ 0.751367873333333, 0.687960965000000, 0.202082190000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 31 coordinates: [ 0.084701206666667, 0.187960965000000, 0.702082190000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 32 coordinates: [ 0.418034540000000, 0.187960965000000, 0.702082190000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 33 coordinates: [ 0.751367873333333, 0.187960965000000, 0.702082190000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 34 coordinates: [ 0.084701206666667, 0.687960965000000, 0.702082190000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 35 coordinates: [ 0.418034540000000, 0.687960965000000, 0.702082190000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 36 coordinates: [ 0.751367873333333, 0.687960965000000, 0.702082190000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 37 coordinates: [ 0.248632126666667, 0.187960965000000, 0.047917810000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.581965460000000, 0.187960965000000, 0.047917810000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.915298793333333, 0.187960965000000, 0.047917810000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.248632126666667, 0.687960965000000, 0.047917810000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.581965460000000, 0.687960965000000, 0.047917810000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 42 coordinates: [ 0.915298793333333, 0.687960965000000, 0.047917810000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 43 coordinates: [ 0.248632126666667, 0.187960965000000, 0.547917810000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 44 coordinates: [ 0.581965460000000, 0.187960965000000, 0.547917810000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 45 coordinates: [ 0.915298793333333, 0.187960965000000, 0.547917810000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 46 coordinates: [ 0.248632126666667, 0.687960965000000, 0.547917810000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 47 coordinates: [ 0.581965460000000, 0.687960965000000, 0.547917810000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 48 coordinates: [ 0.915298793333333, 0.687960965000000, 0.547917810000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 49 coordinates: [ 0.258764030000000, 0.448088830000000, 0.032642740000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.592097363333333, 0.448088830000000, 0.032642740000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.925430696666667, 0.448088830000000, 0.032642740000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.258764030000000, 0.948088830000000, 0.032642740000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.592097363333333, 0.948088830000000, 0.032642740000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.925430696666667, 0.948088830000000, 0.032642740000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.258764030000000, 0.448088830000000, 0.532642740000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.592097363333333, 0.448088830000000, 0.532642740000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.925430696666667, 0.448088830000000, 0.532642740000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 58 coordinates: [ 0.258764030000000, 0.948088830000000, 0.532642740000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 59 coordinates: [ 0.592097363333333, 0.948088830000000, 0.532642740000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 60 coordinates: [ 0.925430696666667, 0.948088830000000, 0.532642740000000 ] mass: 35.453000 reduced_to: 49 - 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symbol: Cl # 70 coordinates: [ 0.074569303333333, 0.948088830000000, 0.717357260000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 71 coordinates: [ 0.407902636666667, 0.948088830000000, 0.717357260000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 72 coordinates: [ 0.741235970000000, 0.948088830000000, 0.717357260000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 73 coordinates: [ 0.074569303333333, 0.051911170000000, 0.467357260000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.407902636666667, 0.051911170000000, 0.467357260000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.741235970000000, 0.051911170000000, 0.467357260000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.074569303333333, 0.551911170000000, 0.467357260000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.407902636666667, 0.551911170000000, 0.467357260000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.741235970000000, 0.551911170000000, 0.467357260000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.074569303333333, 0.051911170000000, 0.967357260000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 80 coordinates: [ 0.407902636666667, 0.051911170000000, 0.967357260000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 81 coordinates: [ 0.741235970000000, 0.051911170000000, 0.967357260000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 82 coordinates: [ 0.074569303333333, 0.551911170000000, 0.967357260000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 83 coordinates: [ 0.407902636666667, 0.551911170000000, 0.967357260000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 84 coordinates: [ 0.741235970000000, 0.551911170000000, 0.967357260000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 85 coordinates: [ 0.258764030000000, 0.051911170000000, 0.282642740000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.592097363333333, 0.051911170000000, 0.282642740000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.925430696666667, 0.051911170000000, 0.282642740000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.258764030000000, 0.551911170000000, 0.282642740000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.592097363333333, 0.551911170000000, 0.282642740000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 90 coordinates: [ 0.925430696666667, 0.551911170000000, 0.282642740000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 91 coordinates: [ 0.258764030000000, 0.051911170000000, 0.782642740000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 92 coordinates: [ 0.592097363333333, 0.051911170000000, 0.782642740000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 93 coordinates: [ 0.925430696666667, 0.051911170000000, 0.782642740000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 94 coordinates: [ 0.258764030000000, 0.551911170000000, 0.782642740000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 95 coordinates: [ 0.592097363333333, 0.551911170000000, 0.782642740000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 96 coordinates: [ 0.925430696666667, 0.551911170000000, 0.782642740000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 97 coordinates: [ 0.084701206666667, 0.312039035000000, 0.452082190000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.418034540000000, 0.312039035000000, 0.452082190000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.751367873333333, 0.312039035000000, 0.452082190000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.084701206666667, 0.812039035000000, 0.452082190000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.418034540000000, 0.812039035000000, 0.452082190000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 102 coordinates: [ 0.751367873333333, 0.812039035000000, 0.452082190000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 103 coordinates: [ 0.084701206666667, 0.312039035000000, 0.952082190000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 104 coordinates: [ 0.418034540000000, 0.312039035000000, 0.952082190000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 105 coordinates: [ 0.751367873333333, 0.312039035000000, 0.952082190000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 106 coordinates: [ 0.084701206666667, 0.812039035000000, 0.952082190000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 107 coordinates: [ 0.418034540000000, 0.812039035000000, 0.952082190000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 108 coordinates: [ 0.751367873333333, 0.812039035000000, 0.952082190000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 109 coordinates: [ 0.248632126666667, 0.312039035000000, 0.297917810000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.581965460000000, 0.312039035000000, 0.297917810000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.915298793333333, 0.312039035000000, 0.297917810000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.248632126666667, 0.812039035000000, 0.297917810000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 113 coordinates: [ 0.581965460000000, 0.812039035000000, 0.297917810000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 114 coordinates: [ 0.915298793333333, 0.812039035000000, 0.297917810000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 115 coordinates: [ 0.248632126666667, 0.312039035000000, 0.797917810000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 116 coordinates: [ 0.581965460000000, 0.312039035000000, 0.797917810000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 117 coordinates: [ 0.915298793333333, 0.312039035000000, 0.797917810000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 118 coordinates: [ 0.248632126666667, 0.812039035000000, 0.797917810000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 119 coordinates: [ 0.581965460000000, 0.812039035000000, 0.797917810000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 120 coordinates: [ 0.915298793333333, 0.812039035000000, 0.797917810000000 ] mass: 35.453000 reduced_to: 109 - symbol: Er # 121 coordinates: [ 0.000000000000000, 0.077477325000000, 0.125000000000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 122 coordinates: [ 0.333333333333333, 0.077477325000000, 0.125000000000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 123 coordinates: [ 0.666666666666667, 0.077477325000000, 0.125000000000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 124 coordinates: [ 0.000000000000000, 0.577477325000000, 0.125000000000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 125 coordinates: [ 0.333333333333333, 0.577477325000000, 0.125000000000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 126 coordinates: [ 0.666666666666667, 0.577477325000000, 0.125000000000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 127 coordinates: [ 0.000000000000000, 0.077477325000000, 0.625000000000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 128 coordinates: [ 0.333333333333333, 0.077477325000000, 0.625000000000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 129 coordinates: [ 0.666666666666667, 0.077477325000000, 0.625000000000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 130 coordinates: [ 0.000000000000000, 0.577477325000000, 0.625000000000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 131 coordinates: [ 0.333333333333333, 0.577477325000000, 0.625000000000000 ] mass: 167.259000 reduced_to: 121 - 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