# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c5a6d6e-70f4-4b66-88c7-5250a273c1fe/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 ErZnAsO / P4/nmm (129) / materials id 983603](https://mdr.nims.go.jp/datasets/ed056e10-78b7-4a50-a79f-6d082df54be0) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.878095400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.878095400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.700765540000001 ] # c points: - symbol: Er # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.122176460000000 ] mass: 167.259000 - symbol: Er # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.877823540000000 ] mass: 167.259000 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: As # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.312904610000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.687095390000000 ] mass: 74.921600 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.257858535403745, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.257858535403745, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.114932415475708 ] # c*unit_cell: lattice: - [ 3.878095400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.878095400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.700765540000001 ] # c points: - symbol: Er # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.122176460000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.877823540000000 ] mass: 167.259000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.312904610000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.687095390000000 ] mass: 74.921600 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8supercell: lattice: - [ 11.634286200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.634286200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.401531080000002 ] # c points: - symbol: Er # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.061088230000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.061088230000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.061088230000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.061088230000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.061088230000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.061088230000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 7 coordinates: [ 0.000000000000000, 0.833333333333333, 0.061088230000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 8 coordinates: [ 0.333333333333333, 0.833333333333333, 0.061088230000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 9 coordinates: [ 0.666666666666667, 0.833333333333333, 0.061088230000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 10 coordinates: [ 0.000000000000000, 0.166666666666667, 0.561088230000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 11 coordinates: [ 0.333333333333333, 0.166666666666667, 0.561088230000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 12 coordinates: [ 0.666666666666667, 0.166666666666667, 0.561088230000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.561088230000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 14 coordinates: [ 0.333333333333333, 0.500000000000000, 0.561088230000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 15 coordinates: [ 0.666666666666667, 0.500000000000000, 0.561088230000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 16 coordinates: [ 0.000000000000000, 0.833333333333333, 0.561088230000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 17 coordinates: [ 0.333333333333333, 0.833333333333333, 0.561088230000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 18 coordinates: [ 0.666666666666667, 0.833333333333333, 0.561088230000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.438911770000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.438911770000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.438911770000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.438911770000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.438911770000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 24 coordinates: [ 0.833333333333333, 0.333333333333333, 0.438911770000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 25 coordinates: [ 0.166666666666667, 0.666666666666667, 0.438911770000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 26 coordinates: [ 0.500000000000000, 0.666666666666667, 0.438911770000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 27 coordinates: [ 0.833333333333333, 0.666666666666667, 0.438911770000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 28 coordinates: [ 0.166666666666667, 0.000000000000000, 0.938911770000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.938911770000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 30 coordinates: [ 0.833333333333333, 0.000000000000000, 0.938911770000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 31 coordinates: [ 0.166666666666667, 0.333333333333333, 0.938911770000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 32 coordinates: [ 0.500000000000000, 0.333333333333333, 0.938911770000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 33 coordinates: [ 0.833333333333333, 0.333333333333333, 0.938911770000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 34 coordinates: [ 0.166666666666667, 0.666666666666667, 0.938911770000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 35 coordinates: [ 0.500000000000000, 0.666666666666667, 0.938911770000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 36 coordinates: [ 0.833333333333333, 0.666666666666667, 0.938911770000000 ] mass: 167.259000 reduced_to: 19 - symbol: Zn # 37 coordinates: [ 0.166666666666667, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.833333333333333, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 42 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 43 coordinates: [ 0.166666666666667, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 44 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 45 coordinates: [ 0.833333333333333, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 46 coordinates: [ 0.166666666666667, 0.166666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 47 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 48 coordinates: [ 0.833333333333333, 0.166666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 49 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 51 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 52 coordinates: [ 0.166666666666667, 0.833333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 53 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 54 coordinates: [ 0.833333333333333, 0.833333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: As # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.156452305000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.156452305000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.156452305000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.156452305000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.156452305000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.156452305000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.156452305000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.156452305000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.156452305000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.656452305000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.656452305000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.656452305000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.656452305000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.656452305000000 ] mass: 74.921600 reduced_to: 73 - 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symbol: As # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.343547695000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.343547695000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.343547695000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.343547695000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.843547695000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.843547695000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.843547695000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.843547695000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.843547695000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.843547695000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.843547695000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.843547695000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.843547695000000 ] mass: 74.921600 reduced_to: 91 - symbol: O # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 136 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 137 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 138 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 139 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 140 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 141 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 142 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 143 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 144 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 127born_effective_charge:- # 1 (Er) - [ 5.027656250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.027656250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.913984610000000 ]- # 2 (Er) - [ 5.027656250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.027656250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.913984610000000 ]- # 3 (Zn) - [ 2.096678170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.096678170000000, 0.000000000000000 ] - 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