# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7a35ee06-e49d-4a6b-a76b-27dfe269da80/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 Sr(PIr)2 / P3_221 (154) / materials id 15074](https://mdr.nims.go.jp/datasets/82aedcb3-3078-4ed0-b667-6242b2d5397a) ## 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: "P3_221" number: 154 Hall_symbol: "P 32 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.701572530000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.350786270000000, 5.803732060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.063213610000000 ] # c points: - symbol: P # 1 coordinates: [ 0.879465220000000, 0.660616010000000, 0.125036490000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.218849210000000, 0.339383990000000, 0.208296850000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.120534780000000, 0.781150790000000, 0.541630180000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.781150790000000, 0.120534780000000, 0.458369820000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.339383990000000, 0.218849210000000, 0.791703150000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.660616010000000, 0.879465220000000, 0.874963510000000 ] mass: 30.973762 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.399182150000000, 0.833333330000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.399182150000000, 0.000000000000000, 0.166666670000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.600817850000000, 0.600817850000000, 0.500000000000000 ] mass: 87.620000 - symbol: Ir # 10 coordinates: [ 0.869829870000000, 0.000000000000000, 0.166666670000000 ] mass: 192.217000 - symbol: Ir # 11 coordinates: [ 0.130170130000000, 0.130170130000000, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 12 coordinates: [ 0.486308830000000, 0.000000000000000, 0.666666670000000 ] mass: 192.217000 - symbol: Ir # 13 coordinates: [ 0.000000000000000, 0.486308830000000, 0.333333330000000 ] mass: 192.217000 - symbol: Ir # 14 coordinates: [ 0.513691170000000, 0.513691170000000, 0.000000000000000 ] mass: 192.217000 - symbol: Ir # 15 coordinates: [ 0.000000000000000, 0.869829870000000, 0.833333330000000 ] mass: 192.217000 reciprocal_lattice: # without 2pi - [ 0.149218708821465, 0.086151461779594, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.172302923302080, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.141578614950030 ] # c*unit_cell: lattice: - [ 6.701572530000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.350786270000000, 5.803732060000000, 0.000000000000000 ] # b - [ 0.000000000000000, -0.000000000000000, 7.063213610000000 ] # c points: - symbol: P # 1 coordinates: [ 0.879465220000000, 0.660616010000000, 0.125036490000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.218849210000000, 0.339383990000000, 0.208296850000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.120534780000000, 0.781150790000000, 0.541630180000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.781150790000000, 0.120534780000000, 0.458369820000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.339383990000000, 0.218849210000000, 0.791703150000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.660616010000000, 0.879465220000000, 0.874963510000000 ] mass: 30.973762 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.399182150000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.399182150000000, 0.000000000000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.600817850000000, 0.600817850000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Ir # 10 coordinates: [ 0.869829870000000, 0.000000000000000, 0.166666670000000 ] mass: 192.217000 reduced_to: 10 - symbol: Ir # 11 coordinates: [ 0.130170130000000, 0.130170130000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 11 - symbol: Ir # 12 coordinates: [ 0.486308830000000, 0.000000000000000, 0.666666670000000 ] mass: 192.217000 reduced_to: 12 - symbol: Ir # 13 coordinates: [ 0.000000000000000, 0.486308830000000, 0.333333330000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 14 coordinates: [ 0.513691170000000, 0.513691170000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 14 - symbol: Ir # 15 coordinates: [ 0.000000000000000, 0.869829870000000, 0.833333330000000 ] mass: 192.217000 reduced_to: 15supercell: lattice: - [ 13.403145060000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.701572540000000, 11.607464119999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.126427220000000 ] # c points: - symbol: P # 1 coordinates: [ 0.439732610000000, 0.330308005000000, 0.062518245000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.939732610000000, 0.330308005000000, 0.062518245000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.439732610000000, 0.830308005000000, 0.062518245000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.939732610000000, 0.830308005000000, 0.062518245000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.439732610000000, 0.330308005000000, 0.562518245000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.939732610000000, 0.330308005000000, 0.562518245000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 7 coordinates: [ 0.439732610000000, 0.830308005000000, 0.562518245000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.939732610000000, 0.830308005000000, 0.562518245000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 9 coordinates: [ 0.109424605000000, 0.169691995000000, 0.104148425000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.609424605000000, 0.169691995000000, 0.104148425000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.109424605000000, 0.669691995000000, 0.104148425000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.609424605000000, 0.669691995000000, 0.104148425000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.109424605000000, 0.169691995000000, 0.604148425000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 14 coordinates: [ 0.609424605000000, 0.169691995000000, 0.604148425000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 15 coordinates: [ 0.109424605000000, 0.669691995000000, 0.604148425000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 16 coordinates: [ 0.609424605000000, 0.669691995000000, 0.604148425000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 17 coordinates: [ 0.060267390000000, 0.390575395000000, 0.270815090000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.560267390000000, 0.390575395000000, 0.270815090000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.060267390000000, 0.890575395000000, 0.270815090000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.560267390000000, 0.890575395000000, 0.270815090000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.060267390000000, 0.390575395000000, 0.770815090000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 22 coordinates: [ 0.560267390000000, 0.390575395000000, 0.770815090000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 23 coordinates: [ 0.060267390000000, 0.890575395000000, 0.770815090000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 24 coordinates: [ 0.560267390000000, 0.890575395000000, 0.770815090000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 25 coordinates: [ 0.390575395000000, 0.060267390000000, 0.229184910000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.890575395000000, 0.060267390000000, 0.229184910000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.390575395000000, 0.560267390000000, 0.229184910000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.890575395000000, 0.560267390000000, 0.229184910000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.390575395000000, 0.060267390000000, 0.729184910000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 30 coordinates: [ 0.890575395000000, 0.060267390000000, 0.729184910000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 31 coordinates: [ 0.390575395000000, 0.560267390000000, 0.729184910000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 32 coordinates: [ 0.890575395000000, 0.560267390000000, 0.729184910000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 33 coordinates: [ 0.169691995000000, 0.109424605000000, 0.395851575000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.669691995000000, 0.109424605000000, 0.395851575000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.169691995000000, 0.609424605000000, 0.395851575000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.669691995000000, 0.609424605000000, 0.395851575000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.169691995000000, 0.109424605000000, 0.895851575000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 38 coordinates: [ 0.669691995000000, 0.109424605000000, 0.895851575000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 39 coordinates: [ 0.169691995000000, 0.609424605000000, 0.895851575000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 40 coordinates: [ 0.669691995000000, 0.609424605000000, 0.895851575000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 41 coordinates: [ 0.330308005000000, 0.439732610000000, 0.437481755000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.830308005000000, 0.439732610000000, 0.437481755000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.330308005000000, 0.939732610000000, 0.437481755000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.830308005000000, 0.939732610000000, 0.437481755000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.330308005000000, 0.439732610000000, 0.937481755000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 46 coordinates: [ 0.830308005000000, 0.439732610000000, 0.937481755000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 47 coordinates: [ 0.330308005000000, 0.939732610000000, 0.937481755000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 48 coordinates: [ 0.830308005000000, 0.939732610000000, 0.937481755000000 ] mass: 30.973762 reduced_to: 41 - symbol: Sr # 49 coordinates: [ 0.000000000000000, 0.199591075000000, 0.416666665000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.500000000000000, 0.199591075000000, 0.416666665000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.000000000000000, 0.699591075000000, 0.416666665000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.500000000000000, 0.699591075000000, 0.416666665000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 53 coordinates: [ 0.000000000000000, 0.199591075000000, 0.916666665000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 54 coordinates: [ 0.500000000000000, 0.199591075000000, 0.916666665000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 55 coordinates: [ 0.000000000000000, 0.699591075000000, 0.916666665000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 56 coordinates: [ 0.500000000000000, 0.699591075000000, 0.916666665000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 57 coordinates: [ 0.199591075000000, 0.000000000000000, 0.083333335000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.699591075000000, 0.000000000000000, 0.083333335000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.199591075000000, 0.500000000000000, 0.083333335000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 60 coordinates: [ 0.699591075000000, 0.500000000000000, 0.083333335000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 61 coordinates: [ 0.199591075000000, 0.000000000000000, 0.583333335000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 62 coordinates: [ 0.699591075000000, 0.000000000000000, 0.583333335000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 63 coordinates: [ 0.199591075000000, 0.500000000000000, 0.583333335000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 64 coordinates: [ 0.699591075000000, 0.500000000000000, 0.583333335000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 65 coordinates: [ 0.300408925000000, 0.300408925000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.800408925000000, 0.300408925000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.300408925000000, 0.800408925000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 68 coordinates: [ 0.800408925000000, 0.800408925000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.300408925000000, 0.300408925000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 70 coordinates: [ 0.800408925000000, 0.300408925000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 71 coordinates: [ 0.300408925000000, 0.800408925000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 72 coordinates: [ 0.800408925000000, 0.800408925000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Ir # 73 coordinates: [ 0.434914935000000, 0.000000000000000, 0.083333335000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 74 coordinates: [ 0.934914935000000, 0.000000000000000, 0.083333335000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 75 coordinates: [ 0.434914935000000, 0.500000000000000, 0.083333335000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 76 coordinates: [ 0.934914935000000, 0.500000000000000, 0.083333335000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 77 coordinates: [ 0.434914935000000, 0.000000000000000, 0.583333335000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 78 coordinates: [ 0.934914935000000, 0.000000000000000, 0.583333335000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 79 coordinates: [ 0.434914935000000, 0.500000000000000, 0.583333335000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 80 coordinates: [ 0.934914935000000, 0.500000000000000, 0.583333335000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 81 coordinates: [ 0.065085065000000, 0.065085065000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 81 - symbol: Ir # 82 coordinates: [ 0.565085065000000, 0.065085065000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 81 - symbol: Ir # 83 coordinates: [ 0.065085065000000, 0.565085065000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 81 - symbol: Ir # 84 coordinates: [ 0.565085065000000, 0.565085065000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 81 - symbol: Ir # 85 coordinates: [ 0.065085065000000, 0.065085065000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 81 - symbol: Ir # 86 coordinates: [ 0.565085065000000, 0.065085065000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 81 - symbol: Ir # 87 coordinates: [ 0.065085065000000, 0.565085065000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 81 - symbol: Ir # 88 coordinates: [ 0.565085065000000, 0.565085065000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 81 - symbol: Ir # 89 coordinates: [ 0.243154415000000, 0.000000000000000, 0.333333335000000 ] mass: 192.217000 reduced_to: 89 - symbol: Ir # 90 coordinates: [ 0.743154415000000, 0.000000000000000, 0.333333335000000 ] mass: 192.217000 reduced_to: 89 - symbol: Ir # 91 coordinates: [ 0.243154415000000, 0.500000000000000, 0.333333335000000 ] mass: 192.217000 reduced_to: 89 - symbol: Ir # 92 coordinates: [ 0.743154415000000, 0.500000000000000, 0.333333335000000 ] mass: 192.217000 reduced_to: 89 - symbol: Ir # 93 coordinates: [ 0.243154415000000, 0.000000000000000, 0.833333335000000 ] mass: 192.217000 reduced_to: 89 - symbol: Ir # 94 coordinates: [ 0.743154415000000, 0.000000000000000, 0.833333335000000 ] mass: 192.217000 reduced_to: 89 - symbol: Ir # 95 coordinates: [ 0.243154415000000, 0.500000000000000, 0.833333335000000 ] mass: 192.217000 reduced_to: 89 - symbol: Ir # 96 coordinates: [ 0.743154415000000, 0.500000000000000, 0.833333335000000 ] mass: 192.217000 reduced_to: 89 - symbol: Ir # 97 coordinates: [ 0.000000000000000, 0.243154415000000, 0.166666665000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 98 coordinates: [ 0.500000000000000, 0.243154415000000, 0.166666665000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 99 coordinates: [ 0.000000000000000, 0.743154415000000, 0.166666665000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 100 coordinates: [ 0.500000000000000, 0.743154415000000, 0.166666665000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 101 coordinates: [ 0.000000000000000, 0.243154415000000, 0.666666665000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 102 coordinates: [ 0.500000000000000, 0.243154415000000, 0.666666665000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 103 coordinates: [ 0.000000000000000, 0.743154415000000, 0.666666665000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 104 coordinates: [ 0.500000000000000, 0.743154415000000, 0.666666665000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 105 coordinates: [ 0.256845585000000, 0.256845585000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 106 coordinates: [ 0.756845585000000, 0.256845585000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 107 coordinates: [ 0.256845585000000, 0.756845585000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 108 coordinates: [ 0.756845585000000, 0.756845585000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 109 coordinates: [ 0.256845585000000, 0.256845585000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 110 coordinates: [ 0.756845585000000, 0.256845585000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 111 coordinates: [ 0.256845585000000, 0.756845585000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 112 coordinates: [ 0.756845585000000, 0.756845585000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 113 coordinates: [ 0.000000000000000, 0.434914935000000, 0.416666665000000 ] mass: 192.217000 reduced_to: 113 - symbol: Ir # 114 coordinates: [ 0.500000000000000, 0.434914935000000, 0.416666665000000 ] mass: 192.217000 reduced_to: 113 - symbol: Ir # 115 coordinates: [ 0.000000000000000, 0.934914935000000, 0.416666665000000 ] mass: 192.217000 reduced_to: 113 - symbol: Ir # 116 coordinates: [ 0.500000000000000, 0.934914935000000, 0.416666665000000 ] mass: 192.217000 reduced_to: 113 - symbol: Ir # 117 coordinates: [ 0.000000000000000, 0.434914935000000, 0.916666665000000 ] mass: 192.217000 reduced_to: 113 - symbol: Ir # 118 coordinates: [ 0.500000000000000, 0.434914935000000, 0.916666665000000 ] mass: 192.217000 reduced_to: 113 - symbol: Ir # 119 coordinates: [ 0.000000000000000, 0.934914935000000, 0.916666665000000 ] mass: 192.217000 reduced_to: 113 - symbol: Ir # 120 coordinates: [ 0.500000000000000, 0.934914935000000, 0.916666665000000 ] mass: 192.217000 reduced_to: 113born_effective_charge:- # 1 (P) - [ 4.599358360000000, 0.269552720000000, 0.513298900000000 ] - [ 0.862331700000000, 3.906111720000000, -0.022425170000000 ] - [ 0.043558030000000, -0.494844580000000, 4.716345880000000 ]- # 2 (P) - [ 4.599358360464447, -0.269552720000000, -0.513298900000000 ] - [ -0.862331698805516, 3.906111719535553, -0.022425170884429 ] - [ -0.043558029147368, -0.494844580000000, 4.716345880000000 ]- # 3 (P) - [ 4.569543709965791, 0.879545196437695, 0.237228682700412 ] - [ 0.286766216109305, 3.935926370034209, 0.455742472275465 ] - [ -0.406768962389462, 0.285144650173757, 4.716345880000000 ]- # 4 (P) - [ 3.589303049284759, -0.279175994322859, -0.276070217299589 ] - [ 0.313602984639473, 4.916167030715241, -0.433317301866713 ] - [ -0.450326991898149, 0.209699929826243, 4.716345880000000 ]- # 5 (P) - [ 4.569543711481272, -0.879545196437695, -0.237228682700412 ] - [ -0.286766215017564, 3.935926368518728, 0.455742471866713 ] - [ 0.406768961898149, 0.285144650173757, 4.716345880000000 ]- # 6 (P) - [ 3.589303048803731, 0.279175994322859, 0.276070217299589 ] - [ -0.313602986925698, 4.916167031196269, -0.433317301391036 ] - [ 0.450326991536830, 0.209699929826243, 4.716345880000000 ]- # 7 (Sr) - [ 1.514250080000000, -0.495360910000000, -0.187876640000000 ] - [ -0.495360910000000, 2.086243600000000, -0.108470630000000 ] - [ -0.586754010000000, -0.338762590000000, 1.862436730000000 ]- # 8 (Sr) - [ 2.372240352101777, -0.000000004982040, -0.000000001064476 ] - [ -0.000000004138043, 1.228253327898223, 0.216941257832556 ] - [ -0.000000004041740, 0.677525174010494, 1.862436730000000 ]- # 9 (Sr) - [ 1.514250087898223, 0.495360915194387, 0.187876641064476 ] - [ 0.495360913925696, 2.086243592101777, -0.108470627832556 ] - [ 0.586754014041740, -0.338762584010494, 1.862436730000000 ]- # 10 (Ir) - [ -5.564746670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.210958150000000, -0.346602310000000 ] - [ 0.000000000000000, 2.344129629999999, -4.989139930000000 ]- # 11 (Ir) - [ -4.549405279999999, -0.586207626085941, -0.300166405662562 ] - [ -0.586207623585797, -5.226299540000000, 0.173301154741402 ] - [ 2.030075808043986, -1.172064816748940, -4.989139930000000 ]- # 12 (Ir) - [ -4.425211720000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -6.410517300000000, 0.223795340000000 ] - [ 0.000000000000000, 0.748212350000000, -6.305988560000001 ]- # 13 (Ir) - [ -5.914190905000000, -0.859662532545152, -0.193812449812671 ] - [ -0.859662534009847, -4.921538115000000, -0.111897670166972 ] - [ -0.647970902110367, -0.374106174441763, -6.305988560000002 ]- # 14 (Ir) - [ -5.914190905000000, 0.859662535110707, 0.193812449812671 ] - [ 0.859662531444292, -4.921538115000001, -0.111897669833028 ] - [ 0.647970902110367, -0.374106175558236, -6.305988560000002 ]- # 15 (Ir) - [ -4.549405279999999, 0.586207624336478, 0.300166405662562 ] - [ 0.586207625335260, -5.226299540000000, 0.173301155258598 ] - [ -2.030075808043987, -1.172064813251059, -4.989139930000000 ]dielectric_constant: - [ 34.972761179999999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 34.972761179999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 36.545768870000003 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1469885100000000, 0.0983795300000000, -0.0906340900000000 ] - [ 0.0412756500000000, 0.0629668800000000, -0.0307991000000000 ] - [ 0.0387502200000000, 0.0624600900000000, -0.0313870100000000 ] - 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