# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5e36c335-2c1e-4331-819e-6dca94deb5cb/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 K2SiAs2 / Ibam (72) / materials id 6984](https://mdr.nims.go.jp/datasets/4ff225f4-fa04-449e-bc7e-da437164d884) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"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, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ -3.479623850000000, 6.622696315000000, 3.170943035000000 ] # a - [ 3.479623850000000, -6.622696315000000, 3.170943035000000 ] # b - [ 3.479623850000000, 6.622696315000000, -3.170943035000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: K # 3 coordinates: [ 0.856898890000000, 0.162704330000000, 0.019603220000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.356898890000000, 0.337295670000000, 0.694194560000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.643101110000000, 0.662704330000000, 0.305805440000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.143101110000000, 0.837295670000000, 0.980396780000000 ] mass: 39.098300 - symbol: As # 7 coordinates: [ 0.602066160000000, 0.165488300000000, 0.767554460000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.102066160000000, 0.334511700000000, 0.436577860000000 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.897933840000000, 0.665488300000000, 0.563422140000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.397933840000000, 0.834511700000000, 0.232445540000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.075497950716467, 0.157681798279293 ] # a* - [ 0.143693692638645, 0.000000000000000, 0.157681798279293 ] # b* - [ 0.143693692638645, 0.075497950716467, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.959247700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.245392630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.341886070000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] 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, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: K # 5 coordinates: [ 0.162704330000000, 0.856898890000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.837295670000000, 0.856898890000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.662704330000000, 0.643101110000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.337295670000000, 0.643101110000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.662704330000000, 0.356898890000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 10 coordinates: [ 0.337295670000000, 0.356898890000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 11 coordinates: [ 0.162704330000000, 0.143101110000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 12 coordinates: [ 0.837295670000000, 0.143101110000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 8 - symbol: As # 13 coordinates: [ 0.165488300000000, 0.602066160000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.834511700000000, 0.602066160000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.665488300000000, 0.897933840000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.334511700000000, 0.897933840000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.665488300000000, 0.102066160000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 18 coordinates: [ 0.334511700000000, 0.102066160000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 19 coordinates: [ 0.165488300000000, 0.397933840000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 20 coordinates: [ 0.834511700000000, 0.397933840000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 16supercell: lattice: - [ 13.918495399999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.245392630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.025658210000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.583333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.583333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.916666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.083333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.083333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.416666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.416666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.083333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.083333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.416666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.416666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.583333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.583333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 23 coordinates: [ 0.250000000000000, 0.000000000000000, 0.916666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 24 coordinates: [ 0.750000000000000, 0.000000000000000, 0.916666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: K # 25 coordinates: [ 0.081352165000000, 0.856898890000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.581352165000000, 0.856898890000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.081352165000000, 0.856898890000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.581352165000000, 0.856898890000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.081352165000000, 0.856898890000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 25 - symbol: K # 30 coordinates: [ 0.581352165000000, 0.856898890000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 25 - symbol: K # 31 coordinates: [ 0.418647835000000, 0.856898890000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 31 - symbol: K # 32 coordinates: [ 0.918647835000000, 0.856898890000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 31 - symbol: K # 33 coordinates: [ 0.418647835000000, 0.856898890000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 34 coordinates: [ 0.918647835000000, 0.856898890000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 35 coordinates: [ 0.418647835000000, 0.856898890000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 31 - symbol: K # 36 coordinates: [ 0.918647835000000, 0.856898890000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 31 - symbol: K # 37 coordinates: [ 0.331352165000000, 0.643101110000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.831352165000000, 0.643101110000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.331352165000000, 0.643101110000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 37 - symbol: K # 40 coordinates: [ 0.831352165000000, 0.643101110000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 37 - symbol: K # 41 coordinates: [ 0.331352165000000, 0.643101110000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 37 - symbol: K # 42 coordinates: [ 0.831352165000000, 0.643101110000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 37 - symbol: K # 43 coordinates: [ 0.168647835000000, 0.643101110000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 43 - symbol: K # 44 coordinates: [ 0.668647835000000, 0.643101110000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 43 - symbol: K # 45 coordinates: [ 0.168647835000000, 0.643101110000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 46 coordinates: [ 0.668647835000000, 0.643101110000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 47 coordinates: [ 0.168647835000000, 0.643101110000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 43 - symbol: K # 48 coordinates: [ 0.668647835000000, 0.643101110000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 43 - symbol: K # 49 coordinates: [ 0.331352165000000, 0.356898890000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 25 - symbol: K # 50 coordinates: [ 0.831352165000000, 0.356898890000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 25 - symbol: K # 51 coordinates: [ 0.331352165000000, 0.356898890000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 52 coordinates: [ 0.831352165000000, 0.356898890000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 53 coordinates: [ 0.331352165000000, 0.356898890000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 25 - symbol: K # 54 coordinates: [ 0.831352165000000, 0.356898890000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 25 - symbol: K # 55 coordinates: [ 0.168647835000000, 0.356898890000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 56 coordinates: [ 0.668647835000000, 0.356898890000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 57 coordinates: [ 0.168647835000000, 0.356898890000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 31 - symbol: K # 58 coordinates: [ 0.668647835000000, 0.356898890000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 31 - symbol: K # 59 coordinates: [ 0.168647835000000, 0.356898890000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 31 - symbol: K # 60 coordinates: [ 0.668647835000000, 0.356898890000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 31 - symbol: K # 61 coordinates: [ 0.081352165000000, 0.143101110000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 37 - symbol: K # 62 coordinates: [ 0.581352165000000, 0.143101110000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 37 - symbol: K # 63 coordinates: [ 0.081352165000000, 0.143101110000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 64 coordinates: [ 0.581352165000000, 0.143101110000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 65 coordinates: [ 0.081352165000000, 0.143101110000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 37 - symbol: K # 66 coordinates: [ 0.581352165000000, 0.143101110000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 37 - symbol: K # 67 coordinates: [ 0.418647835000000, 0.143101110000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 68 coordinates: [ 0.918647835000000, 0.143101110000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 69 coordinates: [ 0.418647835000000, 0.143101110000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 43 - symbol: K # 70 coordinates: [ 0.918647835000000, 0.143101110000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 43 - symbol: K # 71 coordinates: [ 0.418647835000000, 0.143101110000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 43 - symbol: K # 72 coordinates: [ 0.918647835000000, 0.143101110000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 43 - symbol: As # 73 coordinates: [ 0.082744150000000, 0.602066160000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.582744150000000, 0.602066160000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.082744150000000, 0.602066160000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.582744150000000, 0.602066160000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.082744150000000, 0.602066160000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 73 - symbol: As # 78 coordinates: [ 0.582744150000000, 0.602066160000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 73 - symbol: As # 79 coordinates: [ 0.417255850000000, 0.602066160000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 79 - symbol: As # 80 coordinates: [ 0.917255850000000, 0.602066160000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 79 - symbol: As # 81 coordinates: [ 0.417255850000000, 0.602066160000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 82 coordinates: [ 0.917255850000000, 0.602066160000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 83 coordinates: [ 0.417255850000000, 0.602066160000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 79 - symbol: As # 84 coordinates: [ 0.917255850000000, 0.602066160000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 79 - symbol: As # 85 coordinates: [ 0.332744150000000, 0.897933840000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 86 coordinates: [ 0.832744150000000, 0.897933840000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 87 coordinates: [ 0.332744150000000, 0.897933840000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 85 - symbol: As # 88 coordinates: [ 0.832744150000000, 0.897933840000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 85 - symbol: As # 89 coordinates: [ 0.332744150000000, 0.897933840000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 85 - symbol: As # 90 coordinates: [ 0.832744150000000, 0.897933840000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 85 - symbol: As # 91 coordinates: [ 0.167255850000000, 0.897933840000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 91 - symbol: As # 92 coordinates: [ 0.667255850000000, 0.897933840000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 91 - symbol: As # 93 coordinates: [ 0.167255850000000, 0.897933840000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 94 coordinates: [ 0.667255850000000, 0.897933840000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 95 coordinates: [ 0.167255850000000, 0.897933840000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 91 - symbol: As # 96 coordinates: [ 0.667255850000000, 0.897933840000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 91 - symbol: As # 97 coordinates: [ 0.332744150000000, 0.102066160000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 73 - symbol: As # 98 coordinates: [ 0.832744150000000, 0.102066160000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 73 - symbol: As # 99 coordinates: [ 0.332744150000000, 0.102066160000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 100 coordinates: [ 0.832744150000000, 0.102066160000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 101 coordinates: [ 0.332744150000000, 0.102066160000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 73 - symbol: As # 102 coordinates: [ 0.832744150000000, 0.102066160000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 73 - symbol: As # 103 coordinates: [ 0.167255850000000, 0.102066160000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 104 coordinates: [ 0.667255850000000, 0.102066160000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 105 coordinates: [ 0.167255850000000, 0.102066160000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 79 - symbol: As # 106 coordinates: [ 0.667255850000000, 0.102066160000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 79 - symbol: As # 107 coordinates: [ 0.167255850000000, 0.102066160000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 79 - symbol: As # 108 coordinates: [ 0.667255850000000, 0.102066160000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 79 - symbol: As # 109 coordinates: [ 0.082744150000000, 0.397933840000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 85 - symbol: As # 110 coordinates: [ 0.582744150000000, 0.397933840000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 85 - symbol: As # 111 coordinates: [ 0.082744150000000, 0.397933840000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 112 coordinates: [ 0.582744150000000, 0.397933840000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 113 coordinates: [ 0.082744150000000, 0.397933840000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 85 - symbol: As # 114 coordinates: [ 0.582744150000000, 0.397933840000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 85 - symbol: As # 115 coordinates: [ 0.417255850000000, 0.397933840000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 116 coordinates: [ 0.917255850000000, 0.397933840000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 117 coordinates: [ 0.417255850000000, 0.397933840000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 91 - symbol: As # 118 coordinates: [ 0.917255850000000, 0.397933840000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 91 - symbol: As # 119 coordinates: [ 0.417255850000000, 0.397933840000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 91 - symbol: As # 120 coordinates: [ 0.917255850000000, 0.397933840000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 91born_effective_charge:- # 1 (Si) - [ 0.369847790000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.712221620000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.023382900000000 ]- # 2 (Si) - [ 0.369847790000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.712221620000000, 0.000000000000000 ] - [ -0.000000000000001, 0.000000000000001, 4.023382900000000 ]- # 3 (K) - [ 1.232930220000000, 0.310753220000000, -0.000000000000000 ] - [ 0.203534060000000, 1.143154920000000, 0.000000000000000 ] - 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