# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/56f768d3-0548-4ba2-8096-9f0997288704/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 Rb2SiAs2 / Ibam (72) / materials id 6960](https://mdr.nims.go.jp/datasets/29adabca-cbbf-47bb-9ba7-1244c6d173da) ## 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: - [ -3.618644350000000, 6.901860785000000, 3.188507665000000 ] # a - [ 3.618644350000000, -6.901860785000000, 3.188507665000000 ] # b - [ 3.618644350000000, 6.901860785000000, -3.188507665000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: As # 3 coordinates: [ 0.401855400000000, 0.158431620000000, 0.560287020000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.598144600000000, 0.841568380000000, 0.439712980000000 ] mass: 74.921600 - symbol: As # 5 coordinates: [ 0.901855400000000, 0.341568380000000, 0.243423780000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.098144600000000, 0.658431620000000, 0.756576220000000 ] mass: 74.921600 - symbol: Rb # 7 coordinates: [ 0.643996140000000, 0.336291280000000, 0.980287420000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.356003860000000, 0.663708720000000, 0.019712580000000 ] mass: 85.467800 - symbol: Rb # 9 coordinates: [ 0.856003860000000, 0.836291280000000, 0.692295140000000 ] mass: 85.467800 - symbol: Rb # 10 coordinates: [ 0.143996140000000, 0.163708720000000, 0.307704860000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.072444231429104, 0.156813171719316 ] # a* - [ 0.138173291332153, 0.000000000000000, 0.156813171719316 ] # b* - [ 0.138173291332153, 0.072444231429104, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.237288700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.803721570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.377015330000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: As # 5 coordinates: [ 0.658431620000000, 0.901855400000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.841568380000000, 0.598144600000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.341568380000000, 0.901855400000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.158431620000000, 0.598144600000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.158431620000000, 0.401855400000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 10 coordinates: [ 0.341568380000000, 0.098144600000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 11 coordinates: [ 0.841568380000000, 0.401855400000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 12 coordinates: [ 0.658431620000000, 0.098144600000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 8 - symbol: Rb # 13 coordinates: [ 0.336291280000000, 0.643996140000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.163708720000000, 0.856003860000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 15 coordinates: [ 0.836291280000000, 0.856003860000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.663708720000000, 0.643996140000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.836291280000000, 0.143996140000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 18 coordinates: [ 0.663708720000000, 0.356003860000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 19 coordinates: [ 0.336291280000000, 0.356003860000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 20 coordinates: [ 0.163708720000000, 0.143996140000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 16supercell: lattice: - [ 14.474577399999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.803721570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.131045990000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.083333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.083333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.416666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.416666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.583333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.583333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.916666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.583333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.583333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.916666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.916666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.083333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.083333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.416666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.416666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 23 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 24 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: As # 25 coordinates: [ 0.329215810000000, 0.901855400000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.829215810000000, 0.901855400000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 25 - symbol: As # 27 coordinates: [ 0.329215810000000, 0.901855400000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 28 coordinates: [ 0.829215810000000, 0.901855400000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 29 coordinates: [ 0.329215810000000, 0.901855400000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 25 - symbol: As # 30 coordinates: [ 0.829215810000000, 0.901855400000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 25 - symbol: As # 31 coordinates: [ 0.420784190000000, 0.598144600000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 31 - symbol: As # 32 coordinates: [ 0.920784190000000, 0.598144600000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 31 - symbol: As # 33 coordinates: [ 0.420784190000000, 0.598144600000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 31 - symbol: As # 34 coordinates: [ 0.920784190000000, 0.598144600000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 31 - symbol: As # 35 coordinates: [ 0.420784190000000, 0.598144600000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 31 - symbol: As # 36 coordinates: [ 0.920784190000000, 0.598144600000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 31 - symbol: As # 37 coordinates: [ 0.170784190000000, 0.901855400000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.670784190000000, 0.901855400000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.170784190000000, 0.901855400000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 37 - symbol: As # 40 coordinates: [ 0.670784190000000, 0.901855400000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 37 - symbol: As # 41 coordinates: [ 0.170784190000000, 0.901855400000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 37 - symbol: As # 42 coordinates: [ 0.670784190000000, 0.901855400000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 37 - symbol: As # 43 coordinates: [ 0.079215810000000, 0.598144600000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 43 - symbol: As # 44 coordinates: [ 0.579215810000000, 0.598144600000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 43 - symbol: As # 45 coordinates: [ 0.079215810000000, 0.598144600000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 43 - symbol: As # 46 coordinates: [ 0.579215810000000, 0.598144600000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 43 - symbol: As # 47 coordinates: [ 0.079215810000000, 0.598144600000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 43 - symbol: As # 48 coordinates: [ 0.579215810000000, 0.598144600000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 43 - symbol: As # 49 coordinates: [ 0.079215810000000, 0.401855400000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 50 coordinates: [ 0.579215810000000, 0.401855400000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 51 coordinates: [ 0.079215810000000, 0.401855400000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 25 - symbol: As # 52 coordinates: [ 0.579215810000000, 0.401855400000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 25 - symbol: As # 53 coordinates: [ 0.079215810000000, 0.401855400000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 25 - symbol: As # 54 coordinates: [ 0.579215810000000, 0.401855400000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 25 - symbol: As # 55 coordinates: [ 0.170784190000000, 0.098144600000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 31 - symbol: As # 56 coordinates: [ 0.670784190000000, 0.098144600000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 31 - symbol: As # 57 coordinates: [ 0.170784190000000, 0.098144600000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 31 - symbol: As # 58 coordinates: [ 0.670784190000000, 0.098144600000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 31 - symbol: As # 59 coordinates: [ 0.170784190000000, 0.098144600000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 31 - symbol: As # 60 coordinates: [ 0.670784190000000, 0.098144600000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 31 - symbol: As # 61 coordinates: [ 0.420784190000000, 0.401855400000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 37 - symbol: As # 62 coordinates: [ 0.920784190000000, 0.401855400000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 37 - symbol: As # 63 coordinates: [ 0.420784190000000, 0.401855400000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 64 coordinates: [ 0.920784190000000, 0.401855400000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 65 coordinates: [ 0.420784190000000, 0.401855400000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 37 - symbol: As # 66 coordinates: [ 0.920784190000000, 0.401855400000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 37 - symbol: As # 67 coordinates: [ 0.329215810000000, 0.098144600000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 43 - symbol: As # 68 coordinates: [ 0.829215810000000, 0.098144600000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 43 - symbol: As # 69 coordinates: [ 0.329215810000000, 0.098144600000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 43 - symbol: As # 70 coordinates: [ 0.829215810000000, 0.098144600000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 43 - symbol: As # 71 coordinates: [ 0.329215810000000, 0.098144600000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 43 - symbol: As # 72 coordinates: [ 0.829215810000000, 0.098144600000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 43 - symbol: Rb # 73 coordinates: [ 0.168145640000000, 0.643996140000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 74 coordinates: [ 0.668145640000000, 0.643996140000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 75 coordinates: [ 0.168145640000000, 0.643996140000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 76 coordinates: [ 0.668145640000000, 0.643996140000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 77 coordinates: [ 0.168145640000000, 0.643996140000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 78 coordinates: [ 0.668145640000000, 0.643996140000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 79 coordinates: [ 0.081854360000000, 0.856003860000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 80 coordinates: [ 0.581854360000000, 0.856003860000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 81 coordinates: [ 0.081854360000000, 0.856003860000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 82 coordinates: [ 0.581854360000000, 0.856003860000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 83 coordinates: [ 0.081854360000000, 0.856003860000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 84 coordinates: [ 0.581854360000000, 0.856003860000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 85 coordinates: [ 0.418145640000000, 0.856003860000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 86 coordinates: [ 0.918145640000000, 0.856003860000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 87 coordinates: [ 0.418145640000000, 0.856003860000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 88 coordinates: [ 0.918145640000000, 0.856003860000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 89 coordinates: [ 0.418145640000000, 0.856003860000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 90 coordinates: [ 0.918145640000000, 0.856003860000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 91 coordinates: [ 0.331854360000000, 0.643996140000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 92 coordinates: [ 0.831854360000000, 0.643996140000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 93 coordinates: [ 0.331854360000000, 0.643996140000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 94 coordinates: [ 0.831854360000000, 0.643996140000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 95 coordinates: [ 0.331854360000000, 0.643996140000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 96 coordinates: [ 0.831854360000000, 0.643996140000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 97 coordinates: [ 0.418145640000000, 0.143996140000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 98 coordinates: [ 0.918145640000000, 0.143996140000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 99 coordinates: [ 0.418145640000000, 0.143996140000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 100 coordinates: [ 0.918145640000000, 0.143996140000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 101 coordinates: [ 0.418145640000000, 0.143996140000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 102 coordinates: [ 0.918145640000000, 0.143996140000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 103 coordinates: [ 0.331854360000000, 0.356003860000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 104 coordinates: [ 0.831854360000000, 0.356003860000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 105 coordinates: [ 0.331854360000000, 0.356003860000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 106 coordinates: [ 0.831854360000000, 0.356003860000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 107 coordinates: [ 0.331854360000000, 0.356003860000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 108 coordinates: [ 0.831854360000000, 0.356003860000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 109 coordinates: [ 0.168145640000000, 0.356003860000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 110 coordinates: [ 0.668145640000000, 0.356003860000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 111 coordinates: [ 0.168145640000000, 0.356003860000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 112 coordinates: [ 0.668145640000000, 0.356003860000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 113 coordinates: [ 0.168145640000000, 0.356003860000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 114 coordinates: [ 0.668145640000000, 0.356003860000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 115 coordinates: [ 0.081854360000000, 0.143996140000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 116 coordinates: [ 0.581854360000000, 0.143996140000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 117 coordinates: [ 0.081854360000000, 0.143996140000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 118 coordinates: [ 0.581854360000000, 0.143996140000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 119 coordinates: [ 0.081854360000000, 0.143996140000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 120 coordinates: [ 0.581854360000000, 0.143996140000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 91born_effective_charge:- # 1 (Si) - [ 0.362561850000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.664967440000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.992821430000000 ]- # 2 (Si) - [ 0.362561850000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.664967440000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.992821430000000 ]- # 3 (As) - [ -1.466726200000000, 0.433256040000000, 0.000000000000000 ] - [ 0.458060210000000, -1.566254340000000, 0.000000000000000 ] - 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