# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bfd4371c-a959-4c3d-b04f-fbd3807508ba/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 NdZnSbO / P4/nmm (129) / materials id 12516](https://mdr.nims.go.jp/datasets/e5d40640-4d27-4419-8793-94c69b969146) ## 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: - [ 4.135856070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.135856070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.409046930000001 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Sb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.685391790000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.314608210000000 ] mass: 121.760000 - symbol: Nd # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.881539260000000 ] mass: 144.242000 - symbol: Nd # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.118460740000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.241787911154268, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.241787911154268, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.106280690003956 ] # c*unit_cell: lattice: - [ 4.135856070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.135856070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.409046930000001 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.685391790000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.314608210000000 ] mass: 121.760000 reduced_to: 6 - symbol: Nd # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.881539260000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.118460740000000 ] mass: 144.242000 reduced_to: 8supercell: lattice: - [ 12.407568210000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.407568210000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.818093860000001 ] # c points: - symbol: O # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: Zn # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 64 coordinates: [ 0.166666666666667, 0.166666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 65 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 66 coordinates: [ 0.833333333333333, 0.166666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 67 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 69 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 70 coordinates: [ 0.166666666666667, 0.833333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 71 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 72 coordinates: [ 0.833333333333333, 0.833333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Sb # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.342695895000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.342695895000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.342695895000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.342695895000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.342695895000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.342695895000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.342695895000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.342695895000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.342695895000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.842695895000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.842695895000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.842695895000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.842695895000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.842695895000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.842695895000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.842695895000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.842695895000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.842695895000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.157304105000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.157304105000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.157304105000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.157304105000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.157304105000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.157304105000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.157304105000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.157304105000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.157304105000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.657304105000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.657304105000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.657304105000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.657304105000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.657304105000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.657304105000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.657304105000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.657304105000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.657304105000000 ] mass: 121.760000 reduced_to: 91 - symbol: Nd # 109 coordinates: [ 0.000000000000000, 0.166666666666667, 0.440769630000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 110 coordinates: [ 0.333333333333333, 0.166666666666667, 0.440769630000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 111 coordinates: [ 0.666666666666667, 0.166666666666667, 0.440769630000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.440769630000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.440769630000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.440769630000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 115 coordinates: [ 0.000000000000000, 0.833333333333333, 0.440769630000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 116 coordinates: [ 0.333333333333333, 0.833333333333333, 0.440769630000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 117 coordinates: [ 0.666666666666667, 0.833333333333333, 0.440769630000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 118 coordinates: [ 0.000000000000000, 0.166666666666667, 0.940769630000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 119 coordinates: [ 0.333333333333333, 0.166666666666667, 0.940769630000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 120 coordinates: [ 0.666666666666667, 0.166666666666667, 0.940769630000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.940769630000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 122 coordinates: [ 0.333333333333333, 0.500000000000000, 0.940769630000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 123 coordinates: [ 0.666666666666667, 0.500000000000000, 0.940769630000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 124 coordinates: [ 0.000000000000000, 0.833333333333333, 0.940769630000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 125 coordinates: [ 0.333333333333333, 0.833333333333333, 0.940769630000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 126 coordinates: [ 0.666666666666667, 0.833333333333333, 0.940769630000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 127 coordinates: [ 0.166666666666667, 0.000000000000000, 0.059230370000000 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 128 coordinates: [ 0.500000000000000, 0.000000000000000, 0.059230370000000 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 129 coordinates: [ 0.833333333333333, 0.000000000000000, 0.059230370000000 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 130 coordinates: [ 0.166666666666667, 0.333333333333333, 0.059230370000000 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 131 coordinates: [ 0.500000000000000, 0.333333333333333, 0.059230370000000 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 132 coordinates: [ 0.833333333333333, 0.333333333333333, 0.059230370000000 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 133 coordinates: [ 0.166666666666667, 0.666666666666667, 0.059230370000000 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 134 coordinates: [ 0.500000000000000, 0.666666666666667, 0.059230370000000 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 135 coordinates: [ 0.833333333333333, 0.666666666666667, 0.059230370000000 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 136 coordinates: [ 0.166666666666667, 0.000000000000000, 0.559230370000000 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 137 coordinates: [ 0.500000000000000, 0.000000000000000, 0.559230370000000 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 138 coordinates: [ 0.833333333333333, 0.000000000000000, 0.559230370000000 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 139 coordinates: [ 0.166666666666667, 0.333333333333333, 0.559230370000000 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 140 coordinates: [ 0.500000000000000, 0.333333333333333, 0.559230370000000 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 141 coordinates: [ 0.833333333333333, 0.333333333333333, 0.559230370000000 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 142 coordinates: [ 0.166666666666667, 0.666666666666667, 0.559230370000000 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 143 coordinates: [ 0.500000000000000, 0.666666666666667, 0.559230370000000 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 144 coordinates: [ 0.833333333333333, 0.666666666666667, 0.559230370000000 ] mass: 144.242000 reduced_to: 127born_effective_charge:- # 1 (O) - [ -3.096261670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.096261670000000, 0.000000000000000 ] - 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