# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/93d179ab-4b3d-4d8c-9b8d-a468d390279d/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 CsMgI3 / P6_3/mmc (194) / materials id 29751](https://mdr.nims.go.jp/datasets/82eaab43-d1a3-4c77-a9b9-f60f3df34f6d) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 8.131871240000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.065935630000000, 7.042407080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.945932889999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 132.905452 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: I # 5 coordinates: [ 0.165271490000000, 0.834728510000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.834728510000000, 0.669457020000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.330542980000000, 0.165271490000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.669457020000000, 0.834728510000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.165271490000000, 0.330542980000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.834728510000000, 0.165271490000000, 0.250000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.122972925970726, 0.070998452027816, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.141996903706396, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.143969142206901 ] # c*unit_cell: lattice: - [ 8.131871240000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.065935630000000, 7.042407080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.945932890000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.165271490000000, 0.834728510000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.834728510000000, 0.669457020000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.330542980000000, 0.165271490000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.669457020000000, 0.834728510000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.165271490000000, 0.330542980000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.834728510000000, 0.165271490000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 10supercell: lattice: - [ 16.263742480000001, 0.000000000000000, 0.000000000000000 ] # a - [ -8.131871260000000, 14.084814160000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.837798669999998 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Mg # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 37 - symbol: I # 49 coordinates: [ 0.082635745000000, 0.417364255000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.582635745000000, 0.417364255000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.082635745000000, 0.917364255000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.582635745000000, 0.917364255000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.082635745000000, 0.417364255000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.582635745000000, 0.417364255000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.082635745000000, 0.917364255000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.582635745000000, 0.917364255000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.082635745000000, 0.417364255000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 58 coordinates: [ 0.582635745000000, 0.417364255000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 59 coordinates: [ 0.082635745000000, 0.917364255000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 60 coordinates: [ 0.582635745000000, 0.917364255000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 61 coordinates: [ 0.417364255000000, 0.334728510000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.917364255000000, 0.334728510000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.417364255000000, 0.834728510000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.917364255000000, 0.834728510000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.417364255000000, 0.334728510000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 66 coordinates: [ 0.917364255000000, 0.334728510000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 67 coordinates: [ 0.417364255000000, 0.834728510000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 68 coordinates: [ 0.917364255000000, 0.834728510000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 69 coordinates: [ 0.417364255000000, 0.334728510000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 70 coordinates: [ 0.917364255000000, 0.334728510000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 71 coordinates: [ 0.417364255000000, 0.834728510000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 72 coordinates: [ 0.917364255000000, 0.834728510000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 73 coordinates: [ 0.165271490000000, 0.082635745000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.665271490000000, 0.082635745000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.165271490000000, 0.582635745000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.665271490000000, 0.582635745000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.165271490000000, 0.082635745000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.665271490000000, 0.082635745000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.165271490000000, 0.582635745000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.665271490000000, 0.582635745000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.165271490000000, 0.082635745000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 82 coordinates: [ 0.665271490000000, 0.082635745000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 83 coordinates: [ 0.165271490000000, 0.582635745000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 84 coordinates: [ 0.665271490000000, 0.582635745000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 85 coordinates: [ 0.334728510000000, 0.417364255000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.834728510000000, 0.417364255000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.334728510000000, 0.917364255000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.834728510000000, 0.917364255000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.334728510000000, 0.417364255000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 90 coordinates: [ 0.834728510000000, 0.417364255000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 91 coordinates: [ 0.334728510000000, 0.917364255000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 92 coordinates: [ 0.834728510000000, 0.917364255000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 93 coordinates: [ 0.334728510000000, 0.417364255000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 94 coordinates: [ 0.834728510000000, 0.417364255000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 95 coordinates: [ 0.334728510000000, 0.917364255000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 96 coordinates: [ 0.834728510000000, 0.917364255000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 97 coordinates: [ 0.082635745000000, 0.165271490000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.582635745000000, 0.165271490000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.082635745000000, 0.665271490000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.582635745000000, 0.665271490000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.082635745000000, 0.165271490000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.582635745000000, 0.165271490000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.082635745000000, 0.665271490000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.582635745000000, 0.665271490000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.082635745000000, 0.165271490000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 106 coordinates: [ 0.582635745000000, 0.165271490000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 107 coordinates: [ 0.082635745000000, 0.665271490000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 108 coordinates: [ 0.582635745000000, 0.665271490000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 109 coordinates: [ 0.417364255000000, 0.082635745000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 109 - symbol: I # 110 coordinates: [ 0.917364255000000, 0.082635745000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 109 - symbol: I # 111 coordinates: [ 0.417364255000000, 0.582635745000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 109 - symbol: I # 112 coordinates: [ 0.917364255000000, 0.582635745000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 109 - symbol: I # 113 coordinates: [ 0.417364255000000, 0.082635745000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 109 - symbol: I # 114 coordinates: [ 0.917364255000000, 0.082635745000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 109 - symbol: I # 115 coordinates: [ 0.417364255000000, 0.582635745000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 109 - symbol: I # 116 coordinates: [ 0.917364255000000, 0.582635745000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 109 - symbol: I # 117 coordinates: [ 0.417364255000000, 0.082635745000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 118 coordinates: [ 0.917364255000000, 0.082635745000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 119 coordinates: [ 0.417364255000000, 0.582635745000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 120 coordinates: [ 0.917364255000000, 0.582635745000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.514212440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.514212440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.370726880000000 ]- # 2 (Cs) - [ 1.514212440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.514212440000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.370726880000000 ]- # 3 (Mg) - [ 1.920922930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.920922930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.582149620000000 ]- # 4 (Mg) - [ 1.920922930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.920922930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.582149620000000 ]- # 5 (I) - [ -1.302629320000000, 0.272943830000000, 0.000000000000000 ] - [ 0.272943840000000, -0.987460930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.317625500000000 ]- # 6 (I) - [ -0.829876732583652, -0.000000007293333, 0.000000000000000 ] - [ 0.000000004503174, -1.460213517416348, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.317625500000000 ]- # 7 (I) - [ -1.302629322416348, -0.272943839058840, 0.000000000000000 ] - [ -0.272943828151002, -0.987460927583652, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.317625500000000 ]- # 8 (I) - [ -1.302629322416348, -0.272943839058840, 0.000000000000000 ] - [ -0.272943828151002, -0.987460927583652, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.317625500000000 ]- # 9 (I) - [ -0.829876732583652, -0.000000007293333, 0.000000000000000 ] - [ 0.000000004503174, -1.460213517416348, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.317625500000000 ]- # 10 (I) - [ -1.302629320000000, 0.272943830000000, 0.000000000000000 ] - 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