# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ac104573-8552-491d-b154-36a551b1f465/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 Mg2NF / I4_1/amd (141) / materials id 7589](https://mdr.nims.go.jp/datasets/eb917193-1006-454c-b708-d0ccf4bfbd80) ## 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: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.095188575000000, 2.095188575000000, 5.002814305000000 ] # a - [ 2.095188575000000, -2.095188575000000, 5.002814305000000 ] # b - [ 2.095188575000000, 2.095188575000000, -5.002814305000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 14.006700 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: Mg # 5 coordinates: [ 0.213539510000000, 0.213539510000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.963539510000000, 0.463539510000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.536460490000000, 0.036460490000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.786460490000000, 0.786460490000000, 0.000000000000000 ] mass: 24.305000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.238642003858770, 0.099943745563428 ] # a* - [ 0.238642003858770, 0.000000000000000, 0.099943745563428 ] # b* - [ 0.238642003858770, 0.238642003858770, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.190377150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.190377150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.005628610000000 ] # c points: - symbol: N # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.213539510000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.463539510000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.536460490000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.286460490000000 ] mass: 24.305000 reduced_to: 12 - symbol: Mg # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.713539510000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.963539510000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.036460490000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.786460490000000 ] mass: 24.305000 reduced_to: 12supercell: lattice: - [ 12.571131449999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.571131449999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.005628610000000 ] # c points: - symbol: N # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 10 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.333333333333333, 0.166666666666667, 0.250000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 12 coordinates: [ 0.666666666666667, 0.166666666666667, 0.250000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 14 coordinates: [ 0.333333333333333, 0.500000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 15 coordinates: [ 0.666666666666667, 0.500000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 16 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 17 coordinates: [ 0.333333333333333, 0.833333333333333, 0.250000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 18 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 28 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 30 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 31 coordinates: [ 0.166666666666667, 0.333333333333333, 0.750000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 32 coordinates: [ 0.500000000000000, 0.333333333333333, 0.750000000000000 ] mass: 14.006700 reduced_to: 10 - 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symbol: F # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.250000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.250000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.250000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.250000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.250000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.250000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.750000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.750000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.750000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.750000000000000 ] mass: 18.998403 reduced_to: 46 - symbol: Mg # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.213539510000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.213539510000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.213539510000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.213539510000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.213539510000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.213539510000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.213539510000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.213539510000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.213539510000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.463539510000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.463539510000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.463539510000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.463539510000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.463539510000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.463539510000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.463539510000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.463539510000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.463539510000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 91 coordinates: [ 0.166666666666667, 0.000000000000000, 0.536460490000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.536460490000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.536460490000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 94 coordinates: [ 0.166666666666667, 0.333333333333333, 0.536460490000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.536460490000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.536460490000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.536460490000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.536460490000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.536460490000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.286460490000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.286460490000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.286460490000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.286460490000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.286460490000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.286460490000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.286460490000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.286460490000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.286460490000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.713539510000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.713539510000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.713539510000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.713539510000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.713539510000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.713539510000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.713539510000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.713539510000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.713539510000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 118 coordinates: [ 0.166666666666667, 0.000000000000000, 0.963539510000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 119 coordinates: [ 0.500000000000000, 0.000000000000000, 0.963539510000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 120 coordinates: [ 0.833333333333333, 0.000000000000000, 0.963539510000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 121 coordinates: [ 0.166666666666667, 0.333333333333333, 0.963539510000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 122 coordinates: [ 0.500000000000000, 0.333333333333333, 0.963539510000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 123 coordinates: [ 0.833333333333333, 0.333333333333333, 0.963539510000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 124 coordinates: [ 0.166666666666667, 0.666666666666667, 0.963539510000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 125 coordinates: [ 0.500000000000000, 0.666666666666667, 0.963539510000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 126 coordinates: [ 0.833333333333333, 0.666666666666667, 0.963539510000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 127 coordinates: [ 0.000000000000000, 0.166666666666667, 0.036460490000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 128 coordinates: [ 0.333333333333333, 0.166666666666667, 0.036460490000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 129 coordinates: [ 0.666666666666667, 0.166666666666667, 0.036460490000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 130 coordinates: [ 0.000000000000000, 0.500000000000000, 0.036460490000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 131 coordinates: [ 0.333333333333333, 0.500000000000000, 0.036460490000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 132 coordinates: [ 0.666666666666667, 0.500000000000000, 0.036460490000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 133 coordinates: [ 0.000000000000000, 0.833333333333333, 0.036460490000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 134 coordinates: [ 0.333333333333333, 0.833333333333333, 0.036460490000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 135 coordinates: [ 0.666666666666667, 0.833333333333333, 0.036460490000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 136 coordinates: [ 0.000000000000000, 0.000000000000000, 0.786460490000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 137 coordinates: [ 0.333333333333333, 0.000000000000000, 0.786460490000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 138 coordinates: [ 0.666666666666667, 0.000000000000000, 0.786460490000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 139 coordinates: [ 0.000000000000000, 0.333333333333333, 0.786460490000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 140 coordinates: [ 0.333333333333333, 0.333333333333333, 0.786460490000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 141 coordinates: [ 0.666666666666667, 0.333333333333333, 0.786460490000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 142 coordinates: [ 0.000000000000000, 0.666666666666667, 0.786460490000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 143 coordinates: [ 0.333333333333333, 0.666666666666667, 0.786460490000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 144 coordinates: [ 0.666666666666667, 0.666666666666667, 0.786460490000000 ] mass: 24.305000 reduced_to: 100born_effective_charge:- # 1 (N) - [ -2.067617180000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.067617180000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.441290950000000 ]- # 2 (N) - [ -2.067617180000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.067617180000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.441290950000000 ]- # 3 (F) - [ -1.678571330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.678571330000000, 0.000000000000000 ] - 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