# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/91eeda67-fc0a-46c0-a9c2-5101e3ff6089/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 LaZnAsO / P4/nmm (129) / materials id 549589](https://mdr.nims.go.jp/datasets/bf95f9e7-2deb-437c-808c-0d21eba2c45e) ## 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: - [ 4.054748430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.054748430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.927710599999999 ] # c points: - symbol: La # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.864336590000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.135663410000000 ] mass: 138.905470 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Zn # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: As # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.673543610000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.326456390000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.246624424983130, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.246624424983130, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.112010799274788 ] # c*unit_cell: lattice: - [ 4.054748430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.054748430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.927710599999999 ] # c points: - symbol: La # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.864336590000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.135663410000000 ] mass: 138.905470 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.673543610000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.326456390000000 ] mass: 74.921600 reduced_to: 8supercell: lattice: - [ 12.164245290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.164245290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.855421199999999 ] # c points: - symbol: La # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.432168295000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.432168295000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.432168295000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.432168295000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.432168295000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.432168295000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 7 coordinates: [ 0.000000000000000, 0.833333333333333, 0.432168295000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 8 coordinates: [ 0.333333333333333, 0.833333333333333, 0.432168295000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 9 coordinates: [ 0.666666666666667, 0.833333333333333, 0.432168295000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 10 coordinates: [ 0.000000000000000, 0.166666666666667, 0.932168295000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 11 coordinates: [ 0.333333333333333, 0.166666666666667, 0.932168295000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 12 coordinates: [ 0.666666666666667, 0.166666666666667, 0.932168295000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.932168295000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 14 coordinates: [ 0.333333333333333, 0.500000000000000, 0.932168295000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 15 coordinates: [ 0.666666666666667, 0.500000000000000, 0.932168295000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 16 coordinates: [ 0.000000000000000, 0.833333333333333, 0.932168295000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 17 coordinates: [ 0.333333333333333, 0.833333333333333, 0.932168295000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 18 coordinates: [ 0.666666666666667, 0.833333333333333, 0.932168295000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.067831705000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.067831705000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.067831705000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.067831705000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.067831705000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 24 coordinates: [ 0.833333333333333, 0.333333333333333, 0.067831705000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 25 coordinates: [ 0.166666666666667, 0.666666666666667, 0.067831705000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 26 coordinates: [ 0.500000000000000, 0.666666666666667, 0.067831705000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 27 coordinates: [ 0.833333333333333, 0.666666666666667, 0.067831705000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 28 coordinates: [ 0.166666666666667, 0.000000000000000, 0.567831705000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.567831705000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 30 coordinates: [ 0.833333333333333, 0.000000000000000, 0.567831705000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 31 coordinates: [ 0.166666666666667, 0.333333333333333, 0.567831705000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 32 coordinates: [ 0.500000000000000, 0.333333333333333, 0.567831705000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 33 coordinates: [ 0.833333333333333, 0.333333333333333, 0.567831705000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 34 coordinates: [ 0.166666666666667, 0.666666666666667, 0.567831705000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 35 coordinates: [ 0.500000000000000, 0.666666666666667, 0.567831705000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 36 coordinates: [ 0.833333333333333, 0.666666666666667, 0.567831705000000 ] mass: 138.905470 reduced_to: 19 - symbol: O # 37 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 45 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 48 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 51 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 52 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 53 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 54 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: Zn # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 82 coordinates: [ 0.166666666666667, 0.166666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 83 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: As # 109 coordinates: [ 0.166666666666667, 0.000000000000000, 0.336771805000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.336771805000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 111 coordinates: [ 0.833333333333333, 0.000000000000000, 0.336771805000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 112 coordinates: [ 0.166666666666667, 0.333333333333333, 0.336771805000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 113 coordinates: [ 0.500000000000000, 0.333333333333333, 0.336771805000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 114 coordinates: [ 0.833333333333333, 0.333333333333333, 0.336771805000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 115 coordinates: [ 0.166666666666667, 0.666666666666667, 0.336771805000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 116 coordinates: [ 0.500000000000000, 0.666666666666667, 0.336771805000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 117 coordinates: [ 0.833333333333333, 0.666666666666667, 0.336771805000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 118 coordinates: [ 0.166666666666667, 0.000000000000000, 0.836771805000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 119 coordinates: [ 0.500000000000000, 0.000000000000000, 0.836771805000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 120 coordinates: [ 0.833333333333333, 0.000000000000000, 0.836771805000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 121 coordinates: [ 0.166666666666667, 0.333333333333333, 0.836771805000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 122 coordinates: [ 0.500000000000000, 0.333333333333333, 0.836771805000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 123 coordinates: [ 0.833333333333333, 0.333333333333333, 0.836771805000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 124 coordinates: [ 0.166666666666667, 0.666666666666667, 0.836771805000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 125 coordinates: [ 0.500000000000000, 0.666666666666667, 0.836771805000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 126 coordinates: [ 0.833333333333333, 0.666666666666667, 0.836771805000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 127 coordinates: [ 0.000000000000000, 0.166666666666667, 0.163228195000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 128 coordinates: [ 0.333333333333333, 0.166666666666667, 0.163228195000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 129 coordinates: [ 0.666666666666667, 0.166666666666667, 0.163228195000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 130 coordinates: [ 0.000000000000000, 0.500000000000000, 0.163228195000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 131 coordinates: [ 0.333333333333333, 0.500000000000000, 0.163228195000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 132 coordinates: [ 0.666666666666667, 0.500000000000000, 0.163228195000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 133 coordinates: [ 0.000000000000000, 0.833333333333333, 0.163228195000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 134 coordinates: [ 0.333333333333333, 0.833333333333333, 0.163228195000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 135 coordinates: [ 0.666666666666667, 0.833333333333333, 0.163228195000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 136 coordinates: [ 0.000000000000000, 0.166666666666667, 0.663228195000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 137 coordinates: [ 0.333333333333333, 0.166666666666667, 0.663228195000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 138 coordinates: [ 0.666666666666667, 0.166666666666667, 0.663228195000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 139 coordinates: [ 0.000000000000000, 0.500000000000000, 0.663228195000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 140 coordinates: [ 0.333333333333333, 0.500000000000000, 0.663228195000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 141 coordinates: [ 0.666666666666667, 0.500000000000000, 0.663228195000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 142 coordinates: [ 0.000000000000000, 0.833333333333333, 0.663228195000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 143 coordinates: [ 0.333333333333333, 0.833333333333333, 0.663228195000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 144 coordinates: [ 0.666666666666667, 0.833333333333333, 0.663228195000000 ] mass: 74.921600 reduced_to: 127born_effective_charge:- # 1 (La) - [ 5.015662960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.015662960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.337521520000000 ]- # 2 (La) - [ 5.015662960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.015662960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.337521520000000 ]- # 3 (O) - [ -3.162326140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.162326140000000, 0.000000000000000 ] - 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