# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/25f6e500-4e4b-4d95-a886-b09c9f2c1133/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 MgSiP2 / I-42d (122) / materials id 2961](https://mdr.nims.go.jp/datasets/21fb3ba5-0ff0-4aff-8d8a-09de679bad68) ## 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: - [ -2.869581975000000, 2.869581975000000, 5.030954400000000 ] # a - [ 2.869581975000000, -2.869581975000000, 5.030954400000000 ] # b - [ 2.869581975000000, 2.869581975000000, -5.030954400000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Si # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: P # 5 coordinates: [ 0.875000000000000, 0.332063530000000, 0.957063530000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.667936470000000, 0.625000000000000, 0.542936470000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.082063530000000, 0.125000000000000, 0.457063530000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.375000000000000, 0.917936470000000, 0.042936470000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.174241406712209, 0.099384721117727 ] # a* - [ 0.174241406712209, 0.000000000000000, 0.099384721117727 ] # b* - [ 0.174241406712209, 0.174241406712209, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.739163950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.739163950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.061908799999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: P # 9 coordinates: [ 0.707063530000000, 0.250000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.250000000000000, 0.292936470000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.750000000000000, 0.707063530000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.292936470000000, 0.750000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.207063530000000, 0.750000000000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 14 coordinates: [ 0.750000000000000, 0.792936470000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 15 coordinates: [ 0.250000000000000, 0.207063530000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 16 coordinates: [ 0.792936470000000, 0.250000000000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 12supercell: lattice: - [ 11.478327900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.478327900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.123817599999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Si # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: P # 65 coordinates: [ 0.353531765000000, 0.125000000000000, 0.312500000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.853531765000000, 0.125000000000000, 0.312500000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.353531765000000, 0.625000000000000, 0.312500000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.853531765000000, 0.625000000000000, 0.312500000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.353531765000000, 0.125000000000000, 0.812500000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 70 coordinates: [ 0.853531765000000, 0.125000000000000, 0.812500000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 71 coordinates: [ 0.353531765000000, 0.625000000000000, 0.812500000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 72 coordinates: [ 0.853531765000000, 0.625000000000000, 0.812500000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 73 coordinates: [ 0.125000000000000, 0.146468235000000, 0.187500000000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.625000000000000, 0.146468235000000, 0.187500000000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.125000000000000, 0.646468235000000, 0.187500000000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.625000000000000, 0.646468235000000, 0.187500000000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 77 coordinates: [ 0.125000000000000, 0.146468235000000, 0.687500000000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 78 coordinates: [ 0.625000000000000, 0.146468235000000, 0.687500000000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 79 coordinates: [ 0.125000000000000, 0.646468235000000, 0.687500000000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 80 coordinates: [ 0.625000000000000, 0.646468235000000, 0.687500000000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 81 coordinates: [ 0.375000000000000, 0.353531765000000, 0.187500000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 82 coordinates: [ 0.875000000000000, 0.353531765000000, 0.187500000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 83 coordinates: [ 0.375000000000000, 0.853531765000000, 0.187500000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 84 coordinates: [ 0.875000000000000, 0.853531765000000, 0.187500000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 85 coordinates: [ 0.375000000000000, 0.353531765000000, 0.687500000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 86 coordinates: [ 0.875000000000000, 0.353531765000000, 0.687500000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 87 coordinates: [ 0.375000000000000, 0.853531765000000, 0.687500000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 88 coordinates: [ 0.875000000000000, 0.853531765000000, 0.687500000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 89 coordinates: [ 0.146468235000000, 0.375000000000000, 0.312500000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 90 coordinates: [ 0.646468235000000, 0.375000000000000, 0.312500000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 91 coordinates: [ 0.146468235000000, 0.875000000000000, 0.312500000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 92 coordinates: [ 0.646468235000000, 0.875000000000000, 0.312500000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 93 coordinates: [ 0.146468235000000, 0.375000000000000, 0.812500000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 94 coordinates: [ 0.646468235000000, 0.375000000000000, 0.812500000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 95 coordinates: [ 0.146468235000000, 0.875000000000000, 0.812500000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 96 coordinates: [ 0.646468235000000, 0.875000000000000, 0.812500000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 97 coordinates: [ 0.103531765000000, 0.375000000000000, 0.062500000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 98 coordinates: [ 0.603531765000000, 0.375000000000000, 0.062500000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 99 coordinates: [ 0.103531765000000, 0.875000000000000, 0.062500000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 100 coordinates: [ 0.603531765000000, 0.875000000000000, 0.062500000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 101 coordinates: [ 0.103531765000000, 0.375000000000000, 0.562500000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 102 coordinates: [ 0.603531765000000, 0.375000000000000, 0.562500000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 103 coordinates: [ 0.103531765000000, 0.875000000000000, 0.562500000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 104 coordinates: [ 0.603531765000000, 0.875000000000000, 0.562500000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 105 coordinates: [ 0.375000000000000, 0.396468235000000, 0.437500000000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 106 coordinates: [ 0.875000000000000, 0.396468235000000, 0.437500000000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 107 coordinates: [ 0.375000000000000, 0.896468235000000, 0.437500000000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 108 coordinates: [ 0.875000000000000, 0.896468235000000, 0.437500000000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 109 coordinates: [ 0.375000000000000, 0.396468235000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 110 coordinates: [ 0.875000000000000, 0.396468235000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 111 coordinates: [ 0.375000000000000, 0.896468235000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 112 coordinates: [ 0.875000000000000, 0.896468235000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 113 coordinates: [ 0.125000000000000, 0.103531765000000, 0.437500000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 114 coordinates: [ 0.625000000000000, 0.103531765000000, 0.437500000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 115 coordinates: [ 0.125000000000000, 0.603531765000000, 0.437500000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 116 coordinates: [ 0.625000000000000, 0.603531765000000, 0.437500000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 117 coordinates: [ 0.125000000000000, 0.103531765000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 118 coordinates: [ 0.625000000000000, 0.103531765000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 119 coordinates: [ 0.125000000000000, 0.603531765000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 120 coordinates: [ 0.625000000000000, 0.603531765000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 121 coordinates: [ 0.396468235000000, 0.125000000000000, 0.062500000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 122 coordinates: [ 0.896468235000000, 0.125000000000000, 0.062500000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 123 coordinates: [ 0.396468235000000, 0.625000000000000, 0.062500000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 124 coordinates: [ 0.896468235000000, 0.625000000000000, 0.062500000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 125 coordinates: [ 0.396468235000000, 0.125000000000000, 0.562500000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 126 coordinates: [ 0.896468235000000, 0.125000000000000, 0.562500000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 127 coordinates: [ 0.396468235000000, 0.625000000000000, 0.562500000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 128 coordinates: [ 0.896468235000000, 0.625000000000000, 0.562500000000000 ] mass: 30.973762 reduced_to: 89born_effective_charge:- # 1 (Mg) - [ 2.158422600000000, 0.163529070000000, 0.000000000000000 ] - [ -0.163529070000000, 2.158422600000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.747298900000000 ]- # 2 (Mg) - [ 2.158422600000000, -0.163529070000000, -0.000000000000000 ] - [ 0.163529070000000, 2.158422600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.747298900000000 ]- # 3 (Si) - [ 2.263962130000000, -0.496286080000000, -0.000000000000000 ] - [ 0.496286080000000, 2.263962130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.418453990000000 ]- # 4 (Si) - [ 2.263962130000000, 0.496286080000000, 0.000000000000000 ] - [ -0.496286080000000, 2.263962130000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.418453990000000 ]- # 5 (P) - [ -2.088122070000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.334262650000000, 0.212321680000000 ] - [ 0.000000000000000, 0.127585300000000, -2.082876440000000 ]- # 6 (P) - [ -2.334262650000000, -0.000000000000000, -0.212321680000000 ] - [ 0.000000000000000, -2.088122070000000, -0.000000000000000 ] - [ -0.127585300000000, 0.000000000000000, -2.082876440000000 ]- # 7 (P) - [ -2.334262650000000, -0.000000000000000, 0.212321680000000 ] - [ 0.000000000000000, -2.088122070000000, 0.000000000000000 ] - 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