# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/945c74c2-c3b8-49a9-a535-27eafbe06f07/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 Ca(PIr)2 / P3_221 (154) / materials id 11168](https://mdr.nims.go.jp/datasets/d5a851a9-ba7c-4323-b5d5-16a32364c274) ## 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: - [ 6.591317430000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.295658720000000, 5.708248340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.025767100000000 ] # c points: - symbol: P # 1 coordinates: [ 0.773831230000000, 0.660415430000000, 0.209247800000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.113415800000000, 0.339584570000000, 0.124085540000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.660415430000000, 0.773831230000000, 0.790752200000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.339584570000000, 0.113415800000000, 0.875914460000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.886584200000000, 0.226168770000000, 0.542581130000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.226168770000000, 0.886584200000000, 0.457418870000000 ] mass: 30.973762 - symbol: Ca # 7 coordinates: [ 0.604669500000000, 0.000000000000000, 0.166666670000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.604669500000000, 0.833333330000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.395330500000000, 0.395330500000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ir # 10 coordinates: [ 0.136178670000000, 0.000000000000000, 0.166666670000000 ] mass: 192.217000 - symbol: Ir # 11 coordinates: [ 0.000000000000000, 0.136178670000000, 0.833333330000000 ] mass: 192.217000 - symbol: Ir # 12 coordinates: [ 0.517832310000000, 0.000000000000000, 0.666666670000000 ] mass: 192.217000 - symbol: Ir # 13 coordinates: [ 0.482167690000000, 0.482167690000000, 0.000000000000000 ] mass: 192.217000 - symbol: Ir # 14 coordinates: [ 0.000000000000000, 0.517832310000000, 0.333333330000000 ] mass: 192.217000 - symbol: Ir # 15 coordinates: [ 0.863821330000000, 0.863821330000000, 0.500000000000000 ] mass: 192.217000 reciprocal_lattice: # without 2pi - [ 0.151714738460108, 0.087592545204257, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.175185090142732, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.142333212269447 ] # c*unit_cell: lattice: - [ 6.591317430000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.295658720000000, 5.708248340000000, -0.000000000000000 ] # b - [ -0.000000000000000, 0.000000000000000, 7.025767100000000 ] # c points: - symbol: P # 1 coordinates: [ 0.773831230000000, 0.660415430000000, 0.209247800000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.113415800000000, 0.339584570000000, 0.124085540000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.660415430000000, 0.773831230000000, 0.790752200000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.339584570000000, 0.113415800000000, 0.875914460000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.886584200000000, 0.226168770000000, 0.542581130000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.226168770000000, 0.886584200000000, 0.457418870000000 ] mass: 30.973762 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.604669500000000, 0.000000000000000, 0.166666670000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.604669500000000, 0.833333330000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.395330500000000, 0.395330500000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ir # 10 coordinates: [ 0.136178670000000, 0.000000000000000, 0.166666670000000 ] mass: 192.217000 reduced_to: 10 - symbol: Ir # 11 coordinates: [ 0.000000000000000, 0.136178670000000, 0.833333330000000 ] mass: 192.217000 reduced_to: 11 - symbol: Ir # 12 coordinates: [ 0.517832310000000, 0.000000000000000, 0.666666670000000 ] mass: 192.217000 reduced_to: 12 - symbol: Ir # 13 coordinates: [ 0.482167690000000, 0.482167690000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 14 coordinates: [ 0.000000000000000, 0.517832310000000, 0.333333330000000 ] mass: 192.217000 reduced_to: 14 - symbol: Ir # 15 coordinates: [ 0.863821330000000, 0.863821330000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 15supercell: lattice: - [ 13.182634860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.591317440000000, 11.416496680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.051534200000001 ] # c points: - symbol: P # 1 coordinates: [ 0.386915615000000, 0.330207715000000, 0.104623900000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.886915615000000, 0.330207715000000, 0.104623900000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.386915615000000, 0.830207715000000, 0.104623900000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.886915615000000, 0.830207715000000, 0.104623900000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.386915615000000, 0.330207715000000, 0.604623900000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.886915615000000, 0.330207715000000, 0.604623900000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 7 coordinates: [ 0.386915615000000, 0.830207715000000, 0.604623900000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.886915615000000, 0.830207715000000, 0.604623900000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 9 coordinates: [ 0.056707900000000, 0.169792285000000, 0.062042770000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.556707900000000, 0.169792285000000, 0.062042770000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.056707900000000, 0.669792285000000, 0.062042770000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.556707900000000, 0.669792285000000, 0.062042770000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.056707900000000, 0.169792285000000, 0.562042770000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 14 coordinates: [ 0.556707900000000, 0.169792285000000, 0.562042770000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 15 coordinates: [ 0.056707900000000, 0.669792285000000, 0.562042770000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 16 coordinates: [ 0.556707900000000, 0.669792285000000, 0.562042770000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 17 coordinates: [ 0.330207715000000, 0.386915615000000, 0.395376100000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.830207715000000, 0.386915615000000, 0.395376100000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.330207715000000, 0.886915615000000, 0.395376100000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.830207715000000, 0.886915615000000, 0.395376100000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.330207715000000, 0.386915615000000, 0.895376100000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 22 coordinates: [ 0.830207715000000, 0.386915615000000, 0.895376100000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 23 coordinates: [ 0.330207715000000, 0.886915615000000, 0.895376100000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 24 coordinates: [ 0.830207715000000, 0.886915615000000, 0.895376100000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 25 coordinates: [ 0.169792285000000, 0.056707900000000, 0.437957230000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.669792285000000, 0.056707900000000, 0.437957230000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.169792285000000, 0.556707900000000, 0.437957230000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.669792285000000, 0.556707900000000, 0.437957230000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.169792285000000, 0.056707900000000, 0.937957230000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 30 coordinates: [ 0.669792285000000, 0.056707900000000, 0.937957230000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 31 coordinates: [ 0.169792285000000, 0.556707900000000, 0.937957230000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 32 coordinates: [ 0.669792285000000, 0.556707900000000, 0.937957230000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 33 coordinates: [ 0.443292100000000, 0.113084385000000, 0.271290565000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.943292100000000, 0.113084385000000, 0.271290565000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.443292100000000, 0.613084385000000, 0.271290565000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.943292100000000, 0.613084385000000, 0.271290565000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.443292100000000, 0.113084385000000, 0.771290565000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 38 coordinates: [ 0.943292100000000, 0.113084385000000, 0.771290565000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 39 coordinates: [ 0.443292100000000, 0.613084385000000, 0.771290565000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 40 coordinates: [ 0.943292100000000, 0.613084385000000, 0.771290565000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 41 coordinates: [ 0.113084385000000, 0.443292100000000, 0.228709435000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.613084385000000, 0.443292100000000, 0.228709435000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.113084385000000, 0.943292100000000, 0.228709435000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.613084385000000, 0.943292100000000, 0.228709435000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.113084385000000, 0.443292100000000, 0.728709435000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 46 coordinates: [ 0.613084385000000, 0.443292100000000, 0.728709435000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 47 coordinates: [ 0.113084385000000, 0.943292100000000, 0.728709435000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 48 coordinates: [ 0.613084385000000, 0.943292100000000, 0.728709435000000 ] mass: 30.973762 reduced_to: 41 - symbol: Ca # 49 coordinates: [ 0.302334750000000, 0.000000000000000, 0.083333335000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 50 coordinates: [ 0.802334750000000, 0.000000000000000, 0.083333335000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 51 coordinates: [ 0.302334750000000, 0.500000000000000, 0.083333335000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 52 coordinates: [ 0.802334750000000, 0.500000000000000, 0.083333335000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 53 coordinates: [ 0.302334750000000, 0.000000000000000, 0.583333335000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 54 coordinates: [ 0.802334750000000, 0.000000000000000, 0.583333335000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 55 coordinates: [ 0.302334750000000, 0.500000000000000, 0.583333335000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 56 coordinates: [ 0.802334750000000, 0.500000000000000, 0.583333335000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 57 coordinates: [ 0.000000000000000, 0.302334750000000, 0.416666665000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 58 coordinates: [ 0.500000000000000, 0.302334750000000, 0.416666665000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 59 coordinates: [ 0.000000000000000, 0.802334750000000, 0.416666665000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 60 coordinates: [ 0.500000000000000, 0.802334750000000, 0.416666665000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 61 coordinates: [ 0.000000000000000, 0.302334750000000, 0.916666665000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 62 coordinates: [ 0.500000000000000, 0.302334750000000, 0.916666665000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 63 coordinates: [ 0.000000000000000, 0.802334750000000, 0.916666665000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 64 coordinates: [ 0.500000000000000, 0.802334750000000, 0.916666665000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 65 coordinates: [ 0.197665250000000, 0.197665250000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 66 coordinates: [ 0.697665250000000, 0.197665250000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 67 coordinates: [ 0.197665250000000, 0.697665250000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 68 coordinates: [ 0.697665250000000, 0.697665250000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 69 coordinates: [ 0.197665250000000, 0.197665250000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 70 coordinates: [ 0.697665250000000, 0.197665250000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 71 coordinates: [ 0.197665250000000, 0.697665250000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 72 coordinates: [ 0.697665250000000, 0.697665250000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ir # 73 coordinates: [ 0.068089335000000, 0.000000000000000, 0.083333335000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 74 coordinates: [ 0.568089335000000, 0.000000000000000, 0.083333335000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 75 coordinates: [ 0.068089335000000, 0.500000000000000, 0.083333335000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 76 coordinates: [ 0.568089335000000, 0.500000000000000, 0.083333335000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 77 coordinates: [ 0.068089335000000, 0.000000000000000, 0.583333335000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 78 coordinates: [ 0.568089335000000, 0.000000000000000, 0.583333335000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 79 coordinates: [ 0.068089335000000, 0.500000000000000, 0.583333335000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 80 coordinates: [ 0.568089335000000, 0.500000000000000, 0.583333335000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 81 coordinates: [ 0.000000000000000, 0.068089335000000, 0.416666665000000 ] mass: 192.217000 reduced_to: 81 - symbol: Ir # 82 coordinates: [ 0.500000000000000, 0.068089335000000, 0.416666665000000 ] mass: 192.217000 reduced_to: 81 - symbol: Ir # 83 coordinates: [ 0.000000000000000, 0.568089335000000, 0.416666665000000 ] mass: 192.217000 reduced_to: 81 - symbol: Ir # 84 coordinates: [ 0.500000000000000, 0.568089335000000, 0.416666665000000 ] mass: 192.217000 reduced_to: 81 - symbol: Ir # 85 coordinates: [ 0.000000000000000, 0.068089335000000, 0.916666665000000 ] mass: 192.217000 reduced_to: 81 - symbol: Ir # 86 coordinates: [ 0.500000000000000, 0.068089335000000, 0.916666665000000 ] mass: 192.217000 reduced_to: 81 - symbol: Ir # 87 coordinates: [ 0.000000000000000, 0.568089335000000, 0.916666665000000 ] mass: 192.217000 reduced_to: 81 - symbol: Ir # 88 coordinates: [ 0.500000000000000, 0.568089335000000, 0.916666665000000 ] mass: 192.217000 reduced_to: 81 - symbol: Ir # 89 coordinates: [ 0.258916155000000, 0.000000000000000, 0.333333335000000 ] mass: 192.217000 reduced_to: 89 - symbol: Ir # 90 coordinates: [ 0.758916155000000, 0.000000000000000, 0.333333335000000 ] mass: 192.217000 reduced_to: 89 - symbol: Ir # 91 coordinates: [ 0.258916155000000, 0.500000000000000, 0.333333335000000 ] mass: 192.217000 reduced_to: 89 - symbol: Ir # 92 coordinates: [ 0.758916155000000, 0.500000000000000, 0.333333335000000 ] mass: 192.217000 reduced_to: 89 - symbol: Ir # 93 coordinates: [ 0.258916155000000, 0.000000000000000, 0.833333335000000 ] mass: 192.217000 reduced_to: 89 - symbol: Ir # 94 coordinates: [ 0.758916155000000, 0.000000000000000, 0.833333335000000 ] mass: 192.217000 reduced_to: 89 - symbol: Ir # 95 coordinates: [ 0.258916155000000, 0.500000000000000, 0.833333335000000 ] mass: 192.217000 reduced_to: 89 - symbol: Ir # 96 coordinates: [ 0.758916155000000, 0.500000000000000, 0.833333335000000 ] mass: 192.217000 reduced_to: 89 - symbol: Ir # 97 coordinates: [ 0.241083845000000, 0.241083845000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 98 coordinates: [ 0.741083845000000, 0.241083845000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 99 coordinates: [ 0.241083845000000, 0.741083845000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 100 coordinates: [ 0.741083845000000, 0.741083845000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 101 coordinates: [ 0.241083845000000, 0.241083845000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 102 coordinates: [ 0.741083845000000, 0.241083845000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 103 coordinates: [ 0.241083845000000, 0.741083845000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 104 coordinates: [ 0.741083845000000, 0.741083845000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 105 coordinates: [ 0.000000000000000, 0.258916155000000, 0.166666665000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 106 coordinates: [ 0.500000000000000, 0.258916155000000, 0.166666665000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 107 coordinates: [ 0.000000000000000, 0.758916155000000, 0.166666665000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 108 coordinates: [ 0.500000000000000, 0.758916155000000, 0.166666665000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 109 coordinates: [ 0.000000000000000, 0.258916155000000, 0.666666665000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 110 coordinates: [ 0.500000000000000, 0.258916155000000, 0.666666665000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 111 coordinates: [ 0.000000000000000, 0.758916155000000, 0.666666665000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 112 coordinates: [ 0.500000000000000, 0.758916155000000, 0.666666665000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 113 coordinates: [ 0.431910665000000, 0.431910665000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 113 - symbol: Ir # 114 coordinates: [ 0.931910665000000, 0.431910665000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 113 - symbol: Ir # 115 coordinates: [ 0.431910665000000, 0.931910665000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 113 - symbol: Ir # 116 coordinates: [ 0.931910665000000, 0.931910665000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 113 - symbol: Ir # 117 coordinates: [ 0.431910665000000, 0.431910665000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 113 - symbol: Ir # 118 coordinates: [ 0.931910665000000, 0.431910665000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 113 - symbol: Ir # 119 coordinates: [ 0.431910665000000, 0.931910665000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 113 - symbol: Ir # 120 coordinates: [ 0.931910665000000, 0.931910665000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 113born_effective_charge:- # 1 (P) - [ 4.212079930000000, -0.285686450000000, 0.542150220000000 ] - [ -0.789827410000000, 4.076757280000000, 0.171438110000000 ] - [ 0.040203040000000, 0.395741560000000, 4.878448850000000 ]- # 2 (P) - [ 4.212079929499520, 0.285686450000000, -0.542150220000000 ] - [ 0.789827410237066, 4.076757280500479, 0.171438109050234 ] - [ -0.040203040693280, 0.395741560000000, 4.878448850000000 ]- # 3 (P) - [ 4.576299105671597, -0.579545371440074, 0.122605351942924 ] - [ -0.075404410197277, 3.712538104328402, -0.555234917742729 ] - [ -0.322620723843328, -0.232687634256959, 4.878448850000000 ]- # 4 (P) - [ 3.644876779681295, 0.462352519241172, -0.419544868057076 ] - [ -0.041788442070357, 4.643960430318705, 0.383796807957515 ] - [ -0.362823764250962, -0.163053925743041, 4.878448850000000 ]- # 5 (P) - [ 4.576299104656319, 0.579545371440075, -0.122605351942924 ] - [ 0.075404411710457, 3.712538105343680, -0.555234917957515 ] - [ 0.322620724250962, -0.232687634256959, 4.878448850000000 ]- # 6 (P) - [ 3.644876780491267, -0.462352519241172, 0.419544868057076 ] - [ 0.041788440320111, 4.643960429508732, 0.383796808692495 ] - [ 0.362823764536608, -0.163053925743041, 4.878448850000000 ]- # 7 (Ca) - [ 2.418259970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.523851740000000, -0.160427470000000 ] - [ 0.000000000000000, -0.571703860000000, 1.891117260000000 ]- # 8 (Ca) - [ 1.747453797500000, -0.387290123761650, 0.138934264514386 ] - [ -0.387290124772225, 2.194657912500000, 0.080213735121696 ] - [ 0.495110066096425, 0.285851929566320, 1.891117260000000 ]- # 9 (Ca) - [ 1.747453797500000, 0.387290124936802, -0.138934264514386 ] - [ 0.387290123597073, 2.194657912500000, 0.080213734878304 ] - [ -0.495110066096425, 0.285851930433679, 1.891117260000000 ]- # 10 (Ir) - [ -5.187209820000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -4.341336330000000, 0.285057630000000 ] - [ 0.000000000000000, -2.057075500000000, -4.913777690000000 ]- # 11 (Ir) - [ -4.552804702500000, 0.366273964886033, -0.246867149175037 ] - [ 0.366273965841770, -4.975741447500000, -0.142528815216237 ] - [ 1.781479640124062, 1.028537748439556, -4.913777690000000 ]- # 12 (Ir) - [ -5.101104740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.890135240000000, -0.069829180000000 ] - [ 0.000000000000000, -0.083046590000000, -6.734237270000000 ]- # 13 (Ir) - [ -5.692877614999999, 0.341660229271311, -0.060473843818285 ] - [ 0.341660228089427, -5.298362365000000, 0.034914589947029 ] - [ -0.071920456622390, 0.041523295062997, -6.734237270000000 ]- # 14 (Ir) - [ -5.692877615000000, -0.341660228234613, 0.060473843818285 ] - [ -0.341660229126125, -5.298362365000000, 0.034914590052971 ] - [ 0.071920456622390, 0.041523294937003, -6.734237270000000 ]- # 15 (Ir) - [ -4.552804702499999, -0.366273965997416, 0.246867149175037 ] - [ -0.366273964730387, -4.975741447500001, -0.142528814783763 ] - [ -1.781479640124062, 1.028537751560443, -4.913777690000000 ]dielectric_constant: - [ 28.887594910000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 28.887594920000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 32.320794159999998 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2211221800000000, 0.0161086100000000, -0.0557123400000000 ] - [ -0.0198436700000000, 0.0542513300000000, 0.0216285100000000 ] - [ -0.0218634000000000, 0.0531889000000000, 0.0206279100000000 ] - 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