# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c54fdb3e-cd48-4fe3-8472-90a9c3f29fb1/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 ZnSiAs2 / I-42d (122) / materials id 3595](https://mdr.nims.go.jp/datasets/488ea15b-be08-4999-9ca6-6d2ea58eb8bc) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.790934800000000, 2.790934800000000, 5.449456700000000 ] # a - [ 2.790934800000000, -2.790934800000000, 5.449456700000000 ] # b - [ 2.790934800000000, 2.790934800000000, -5.449456700000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Zn # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: As # 5 coordinates: [ 0.875000000000000, 0.863978290000000, 0.488978290000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.613978290000000, 0.125000000000000, 0.988978290000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.136021710000000, 0.625000000000000, 0.011021710000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.375000000000000, 0.386021710000000, 0.511021710000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.179151444168456, 0.091752265872669 ] # a* - [ 0.179151444168456, 0.000000000000000, 0.091752265872669 ] # b* - [ 0.179151444168456, 0.179151444168456, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.581869600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.581869600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.898913400000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 6 - symbol: As # 9 coordinates: [ 0.238978290000000, 0.250000000000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.750000000000000, 0.238978290000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.250000000000000, 0.761021710000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.761021710000000, 0.750000000000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.738978290000000, 0.750000000000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 14 coordinates: [ 0.250000000000000, 0.738978290000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 15 coordinates: [ 0.750000000000000, 0.261021710000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 16 coordinates: [ 0.261021710000000, 0.250000000000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 12supercell: lattice: - [ 11.163739200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.163739200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.797826799999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Zn # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: As # 65 coordinates: [ 0.119489145000000, 0.125000000000000, 0.312500000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.619489145000000, 0.125000000000000, 0.312500000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.119489145000000, 0.625000000000000, 0.312500000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 68 coordinates: [ 0.619489145000000, 0.625000000000000, 0.312500000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 69 coordinates: [ 0.119489145000000, 0.125000000000000, 0.812500000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 70 coordinates: [ 0.619489145000000, 0.125000000000000, 0.812500000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 71 coordinates: [ 0.119489145000000, 0.625000000000000, 0.812500000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 72 coordinates: [ 0.619489145000000, 0.625000000000000, 0.812500000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 73 coordinates: [ 0.375000000000000, 0.119489145000000, 0.187500000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.875000000000000, 0.119489145000000, 0.187500000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.375000000000000, 0.619489145000000, 0.187500000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.875000000000000, 0.619489145000000, 0.187500000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.375000000000000, 0.119489145000000, 0.687500000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 78 coordinates: [ 0.875000000000000, 0.119489145000000, 0.687500000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 79 coordinates: [ 0.375000000000000, 0.619489145000000, 0.687500000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 80 coordinates: [ 0.875000000000000, 0.619489145000000, 0.687500000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 81 coordinates: [ 0.125000000000000, 0.380510855000000, 0.187500000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 82 coordinates: [ 0.625000000000000, 0.380510855000000, 0.187500000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 83 coordinates: [ 0.125000000000000, 0.880510855000000, 0.187500000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 84 coordinates: [ 0.625000000000000, 0.880510855000000, 0.187500000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 85 coordinates: [ 0.125000000000000, 0.380510855000000, 0.687500000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 86 coordinates: [ 0.625000000000000, 0.380510855000000, 0.687500000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 87 coordinates: [ 0.125000000000000, 0.880510855000000, 0.687500000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 88 coordinates: [ 0.625000000000000, 0.880510855000000, 0.687500000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 89 coordinates: [ 0.380510855000000, 0.375000000000000, 0.312500000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 90 coordinates: [ 0.880510855000000, 0.375000000000000, 0.312500000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 91 coordinates: [ 0.380510855000000, 0.875000000000000, 0.312500000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 92 coordinates: [ 0.880510855000000, 0.875000000000000, 0.312500000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 93 coordinates: [ 0.380510855000000, 0.375000000000000, 0.812500000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 94 coordinates: [ 0.880510855000000, 0.375000000000000, 0.812500000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 95 coordinates: [ 0.380510855000000, 0.875000000000000, 0.812500000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 96 coordinates: [ 0.880510855000000, 0.875000000000000, 0.812500000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 97 coordinates: [ 0.369489145000000, 0.375000000000000, 0.062500000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 98 coordinates: [ 0.869489145000000, 0.375000000000000, 0.062500000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 99 coordinates: [ 0.369489145000000, 0.875000000000000, 0.062500000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 100 coordinates: [ 0.869489145000000, 0.875000000000000, 0.062500000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 101 coordinates: [ 0.369489145000000, 0.375000000000000, 0.562500000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 102 coordinates: [ 0.869489145000000, 0.375000000000000, 0.562500000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 103 coordinates: [ 0.369489145000000, 0.875000000000000, 0.562500000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 104 coordinates: [ 0.869489145000000, 0.875000000000000, 0.562500000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 105 coordinates: [ 0.125000000000000, 0.369489145000000, 0.437500000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 106 coordinates: [ 0.625000000000000, 0.369489145000000, 0.437500000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 107 coordinates: [ 0.125000000000000, 0.869489145000000, 0.437500000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 108 coordinates: [ 0.625000000000000, 0.869489145000000, 0.437500000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 109 coordinates: [ 0.125000000000000, 0.369489145000000, 0.937500000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 110 coordinates: [ 0.625000000000000, 0.369489145000000, 0.937500000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 111 coordinates: [ 0.125000000000000, 0.869489145000000, 0.937500000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 112 coordinates: [ 0.625000000000000, 0.869489145000000, 0.937500000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 113 coordinates: [ 0.375000000000000, 0.130510855000000, 0.437500000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 114 coordinates: [ 0.875000000000000, 0.130510855000000, 0.437500000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 115 coordinates: [ 0.375000000000000, 0.630510855000000, 0.437500000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 116 coordinates: [ 0.875000000000000, 0.630510855000000, 0.437500000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 117 coordinates: [ 0.375000000000000, 0.130510855000000, 0.937500000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 118 coordinates: [ 0.875000000000000, 0.130510855000000, 0.937500000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 119 coordinates: [ 0.375000000000000, 0.630510855000000, 0.937500000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 120 coordinates: [ 0.875000000000000, 0.630510855000000, 0.937500000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 121 coordinates: [ 0.130510855000000, 0.125000000000000, 0.062500000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 122 coordinates: [ 0.630510855000000, 0.125000000000000, 0.062500000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 123 coordinates: [ 0.130510855000000, 0.625000000000000, 0.062500000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 124 coordinates: [ 0.630510855000000, 0.625000000000000, 0.062500000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 125 coordinates: [ 0.130510855000000, 0.125000000000000, 0.562500000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 126 coordinates: [ 0.630510855000000, 0.125000000000000, 0.562500000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 127 coordinates: [ 0.130510855000000, 0.625000000000000, 0.562500000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 128 coordinates: [ 0.630510855000000, 0.625000000000000, 0.562500000000000 ] mass: 74.921600 reduced_to: 89born_effective_charge:- # 1 (Si) - [ 1.718473590000000, 0.184178190000000, -0.000000000000000 ] - [ -0.184178190000000, 1.718473590000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.923329520000000 ]- # 2 (Si) - [ 1.718473590000000, -0.184178190000000, 0.000000000000000 ] - [ 0.184178190000000, 1.718473590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.923329520000000 ]- # 3 (Zn) - [ 1.967510590000000, -0.069587210000000, 0.000000000000000 ] - [ 0.069587210000000, 1.967510590000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.714600890000000 ]- # 4 (Zn) - [ 1.967510590000000, 0.069587210000000, -0.000000000000000 ] - [ -0.069587210000000, 1.967510590000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.714600890000000 ]- # 5 (As) - [ -1.790987540000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.894996640000000, -0.064580530000000 ] - [ 0.000000000000000, 0.022888380000000, -1.818965200000000 ]- # 6 (As) - [ -1.894996640000000, -0.000000000000000, -0.064580530000000 ] - [ 0.000000000000000, -1.790987540000000, 0.000000000000000 ] - [ 0.022888380000000, -0.000000000000000, -1.818965200000000 ]- # 7 (As) - [ -1.894996640000000, -0.000000000000000, 0.064580530000000 ] - 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