# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/111c3886-e301-423b-8f82-179258d9f926/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 Mg3(AsO4)2 / P2_1/c (14) / materials id 756919](https://mdr.nims.go.jp/datasets/9e9424fe-3f42-4b69-a9a7-d4ce9d8bd98f) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.323590330000000, 0.000000000000000, -0.008415930000000 ] # a - [ 0.000000000000000, 8.365398000000001, 0.000000000000000 ] # b - [ -4.548289700000000, 0.000000000000000, 7.794455120000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.503889630000000, 0.643127640000000, 0.604132580000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.496110370000000, 0.143127640000000, 0.895867420000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 5 coordinates: [ 0.503889630000000, 0.856872360000000, 0.104132580000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.496110370000000, 0.356872360000000, 0.395867420000000 ] mass: 24.305000 - symbol: As # 7 coordinates: [ 0.151501710000000, 0.695804720000000, 0.195530470000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.848498290000000, 0.195804720000000, 0.304469530000000 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.151501710000000, 0.804195280000000, 0.695530470000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.848498290000000, 0.304195280000000, 0.804469530000000 ] mass: 74.921600 - symbol: O # 11 coordinates: [ 0.672018350000000, 0.124695530000000, 0.740223730000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.298333950000000, 0.564811770000000, 0.360579270000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.763939550000000, 0.352048860000000, 0.956871500000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.210239180000000, 0.198308670000000, 0.384781690000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.236060450000000, 0.852048860000000, 0.543128500000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.327981650000000, 0.624695530000000, 0.759776270000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.789760820000000, 0.698308670000000, 0.115218310000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.701666050000000, 0.064811770000000, 0.139420730000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.298333950000000, 0.935188230000000, 0.860579270000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.210239180000000, 0.301691330000000, 0.884781690000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.672018350000000, 0.375304470000000, 0.240223730000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.763939550000000, 0.147951140000000, 0.456871500000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.789760820000000, 0.801691330000000, 0.615218310000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.236060450000000, 0.647951140000000, 0.043128500000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.701666050000000, 0.435188230000000, 0.639420730000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.327981650000000, 0.875304470000000, 0.259776270000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.188016597042846, 0.000000000000000, 0.109713115104706 ] # a* - [ 0.000000000000000, 0.119540038620996, 0.000000000000000 ] # b* - [ 0.000203007714483, 0.000000000000000, 0.128414792629764 ] # c*unit_cell: lattice: - [ 5.323590330000000, 0.000000000000000, -0.008415930000000 ] # a - [ 0.000000000000000, 8.365398000000001, 0.000000000000000 ] # b - [ -4.548289700000000, 0.000000000000000, 7.794455120000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.503889630000000, 0.643127640000000, 0.604132580000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.496110370000000, 0.143127640000000, 0.895867420000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.503889630000000, 0.856872360000000, 0.104132580000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.496110370000000, 0.356872360000000, 0.395867420000000 ] mass: 24.305000 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.151501710000000, 0.695804720000000, 0.195530470000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.848498290000000, 0.195804720000000, 0.304469530000000 ] mass: 74.921600 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.151501710000000, 0.804195280000000, 0.695530470000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.848498290000000, 0.304195280000000, 0.804469530000000 ] mass: 74.921600 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.672018350000000, 0.124695530000000, 0.740223730000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.298333950000000, 0.564811770000000, 0.360579270000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.763939550000000, 0.352048860000000, 0.956871500000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.210239180000000, 0.198308670000000, 0.384781690000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.236060450000000, 0.852048860000000, 0.543128500000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.327981650000000, 0.624695530000000, 0.759776270000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.789760820000000, 0.698308670000000, 0.115218310000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.701666050000000, 0.064811770000000, 0.139420730000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.298333950000000, 0.935188230000000, 0.860579270000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.210239180000000, 0.301691330000000, 0.884781690000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.672018350000000, 0.375304470000000, 0.240223730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.763939550000000, 0.147951140000000, 0.456871500000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.789760820000000, 0.801691330000000, 0.615218310000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.236060450000000, 0.647951140000000, 0.043128500000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.701666050000000, 0.435188230000000, 0.639420730000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.327981650000000, 0.875304470000000, 0.259776270000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 10.647180660000000, 0.000000000000000, -0.016831860000000 ] # a - [ 0.000000000000000, 16.730796000000002, 0.000000000000000 ] # b - [ -4.548289700000000, 0.000000000000000, 7.794455120000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.251944815000000, 0.321563820000000, 0.604132580000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.751944815000000, 0.321563820000000, 0.604132580000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.251944815000000, 0.821563820000000, 0.604132580000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 8 coordinates: [ 0.751944815000000, 0.821563820000000, 0.604132580000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 9 coordinates: [ 0.248055185000000, 0.071563820000000, 0.895867420000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.748055185000000, 0.071563820000000, 0.895867420000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.248055185000000, 0.571563820000000, 0.895867420000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.748055185000000, 0.571563820000000, 0.895867420000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 17 coordinates: [ 0.251944815000000, 0.428436180000000, 0.104132580000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.751944815000000, 0.428436180000000, 0.104132580000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.251944815000000, 0.928436180000000, 0.104132580000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 20 coordinates: [ 0.751944815000000, 0.928436180000000, 0.104132580000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 21 coordinates: [ 0.248055185000000, 0.178436180000000, 0.395867420000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.748055185000000, 0.178436180000000, 0.395867420000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.248055185000000, 0.678436180000000, 0.395867420000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 24 coordinates: [ 0.748055185000000, 0.678436180000000, 0.395867420000000 ] mass: 24.305000 reduced_to: 21 - symbol: As # 25 coordinates: [ 0.075750855000000, 0.347902360000000, 0.195530470000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.575750855000000, 0.347902360000000, 0.195530470000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 27 coordinates: [ 0.075750855000000, 0.847902360000000, 0.195530470000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 28 coordinates: [ 0.575750855000000, 0.847902360000000, 0.195530470000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 29 coordinates: [ 0.424249145000000, 0.097902360000000, 0.304469530000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.924249145000000, 0.097902360000000, 0.304469530000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 31 coordinates: [ 0.424249145000000, 0.597902360000000, 0.304469530000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 32 coordinates: [ 0.924249145000000, 0.597902360000000, 0.304469530000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 33 coordinates: [ 0.075750855000000, 0.402097640000000, 0.695530470000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.575750855000000, 0.402097640000000, 0.695530470000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 35 coordinates: [ 0.075750855000000, 0.902097640000000, 0.695530470000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 36 coordinates: [ 0.575750855000000, 0.902097640000000, 0.695530470000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 37 coordinates: [ 0.424249145000000, 0.152097640000000, 0.804469530000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.924249145000000, 0.152097640000000, 0.804469530000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.424249145000000, 0.652097640000000, 0.804469530000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 40 coordinates: [ 0.924249145000000, 0.652097640000000, 0.804469530000000 ] mass: 74.921600 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.336009175000000, 0.062347765000000, 0.740223730000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.836009175000000, 0.062347765000000, 0.740223730000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.336009175000000, 0.562347765000000, 0.740223730000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.836009175000000, 0.562347765000000, 0.740223730000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.149166975000000, 0.282405885000000, 0.360579270000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.649166975000000, 0.282405885000000, 0.360579270000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.149166975000000, 0.782405885000000, 0.360579270000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.649166975000000, 0.782405885000000, 0.360579270000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.381969775000000, 0.176024430000000, 0.956871500000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.881969775000000, 0.176024430000000, 0.956871500000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.381969775000000, 0.676024430000000, 0.956871500000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.881969775000000, 0.676024430000000, 0.956871500000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.105119590000000, 0.099154335000000, 0.384781690000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.605119590000000, 0.099154335000000, 0.384781690000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.105119590000000, 0.599154335000000, 0.384781690000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.605119590000000, 0.599154335000000, 0.384781690000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.118030225000000, 0.426024430000000, 0.543128500000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.618030225000000, 0.426024430000000, 0.543128500000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.118030225000000, 0.926024430000000, 0.543128500000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.618030225000000, 0.926024430000000, 0.543128500000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.163990825000000, 0.312347765000000, 0.759776270000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.663990825000000, 0.312347765000000, 0.759776270000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.163990825000000, 0.812347765000000, 0.759776270000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.663990825000000, 0.812347765000000, 0.759776270000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.394880410000000, 0.349154335000000, 0.115218310000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.894880410000000, 0.349154335000000, 0.115218310000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.394880410000000, 0.849154335000000, 0.115218310000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.894880410000000, 0.849154335000000, 0.115218310000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.350833025000000, 0.032405885000000, 0.139420730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.850833025000000, 0.032405885000000, 0.139420730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.350833025000000, 0.532405885000000, 0.139420730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.850833025000000, 0.532405885000000, 0.139420730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.149166975000000, 0.467594115000000, 0.860579270000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.649166975000000, 0.467594115000000, 0.860579270000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.149166975000000, 0.967594115000000, 0.860579270000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.649166975000000, 0.967594115000000, 0.860579270000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.105119590000000, 0.150845665000000, 0.884781690000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.605119590000000, 0.150845665000000, 0.884781690000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.105119590000000, 0.650845665000000, 0.884781690000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.605119590000000, 0.650845665000000, 0.884781690000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.336009175000000, 0.187652235000000, 0.240223730000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.836009175000000, 0.187652235000000, 0.240223730000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.336009175000000, 0.687652235000000, 0.240223730000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.836009175000000, 0.687652235000000, 0.240223730000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.381969775000000, 0.073975570000000, 0.456871500000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.881969775000000, 0.073975570000000, 0.456871500000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.381969775000000, 0.573975570000000, 0.456871500000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.881969775000000, 0.573975570000000, 0.456871500000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.394880410000000, 0.400845665000000, 0.615218310000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.894880410000000, 0.400845665000000, 0.615218310000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.394880410000000, 0.900845665000000, 0.615218310000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.894880410000000, 0.900845665000000, 0.615218310000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.118030225000000, 0.323975570000000, 0.043128500000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.618030225000000, 0.323975570000000, 0.043128500000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.118030225000000, 0.823975570000000, 0.043128500000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.618030225000000, 0.823975570000000, 0.043128500000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.350833025000000, 0.217594115000000, 0.639420730000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.850833025000000, 0.217594115000000, 0.639420730000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.350833025000000, 0.717594115000000, 0.639420730000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.850833025000000, 0.717594115000000, 0.639420730000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.163990825000000, 0.437652235000000, 0.259776270000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.663990825000000, 0.437652235000000, 0.259776270000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.163990825000000, 0.937652235000000, 0.259776270000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.663990825000000, 0.937652235000000, 0.259776270000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Mg) - [ 2.280013170000000, -0.108832240000000, 0.268728630000000 ] - [ 0.038029730000000, 2.373739760000000, 0.372910290000000 ] - [ -0.183765820000000, -0.367276310000000, 2.167780420000000 ]- # 2 (Mg) - [ 2.097003060000000, 0.028890170000000, -0.125462330000000 ] - [ -0.316629980000000, 2.028202560000000, -0.020532570000000 ] - [ 0.010390190000000, 0.086858400000000, 1.920246740000000 ]- # 3 (Mg) - [ 2.097003060000000, -0.028890170000000, -0.125462330000000 ] - [ 0.316629980000000, 2.028202560000000, 0.020532570000000 ] - [ 0.010390190000000, -0.086858400000000, 1.920246740000000 ]- # 4 (Mg) - [ 2.280013170000000, 0.108832240000000, 0.268728630000000 ] - [ -0.038029730000000, 2.373739760000000, -0.372910290000000 ] - [ -0.183765820000000, 0.367276310000000, 2.167780420000000 ]- # 5 (Mg) - [ 2.097003060000000, -0.028890170000000, -0.125462330000000 ] - [ 0.316629980000000, 2.028202560000000, 0.020532570000000 ] - [ 0.010390190000000, -0.086858400000000, 1.920246740000000 ]- # 6 (Mg) - [ 2.097003060000000, 0.028890170000000, -0.125462330000000 ] - [ -0.316629980000000, 2.028202560000000, -0.020532570000000 ] - [ 0.010390190000000, 0.086858400000000, 1.920246740000000 ]- # 7 (As) - [ 3.406417510000000, -0.013602510000000, -0.110361410000000 ] - [ 0.024183450000000, 3.040593750000000, -0.018331800000000 ] - [ -0.026910660000000, 0.122587180000000, 3.236279810000000 ]- # 8 (As) - [ 3.406417510000000, 0.013602510000000, -0.110361410000000 ] - [ -0.024183450000000, 3.040593750000000, 0.018331800000000 ] - [ -0.026910660000000, -0.122587180000000, 3.236279810000000 ]- # 9 (As) - [ 3.406417510000000, 0.013602510000000, -0.110361410000000 ] - [ -0.024183450000000, 3.040593750000000, 0.018331800000000 ] - [ -0.026910660000000, -0.122587180000000, 3.236279810000000 ]- # 10 (As) - [ 3.406417510000000, -0.013602510000000, -0.110361410000000 ] - [ 0.024183450000000, 3.040593750000000, -0.018331800000000 ] - [ -0.026910660000000, 0.122587180000000, 3.236279810000000 ]- # 11 (O) - [ -1.406559370000000, -0.207085940000000, 0.085658720000000 ] - [ -0.358123340000000, -1.738217330000000, -0.383012280000000 ] - [ 0.087449220000000, -0.362521450000000, -1.477105830000000 ]- # 12 (O) - [ -1.109591220000000, 0.092294580000000, 0.033816380000000 ] - [ 0.208109150000000, -1.813287850000000, 0.459065690000000 ] - [ -0.062904500000000, 0.389996650000000, -2.001284420000000 ]- # 13 (O) - [ -1.871498730000000, 0.124678830000000, 0.435603980000000 ] - [ 0.150316280000000, -1.362643340000000, -0.171379530000000 ] - [ 0.535518560000000, -0.241604340000000, -1.523695770000000 ]- # 14 (O) - [ -2.255777840000000, -0.091229090000000, -0.453619660000000 ] - [ -0.088239410000000, -1.341517660000000, 0.024403610000000 ] - [ -0.451659910000000, 0.125524300000000, -1.238330750000000 ]- # 15 (O) - [ -1.871498730000000, -0.124678830000000, 0.435603980000000 ] - [ -0.150316280000000, -1.362643340000000, 0.171379530000000 ] - [ 0.535518560000000, 0.241604340000000, -1.523695770000000 ]- # 16 (O) - [ -1.406559370000000, 0.207085940000000, 0.085658720000000 ] - [ 0.358123340000000, -1.738217330000000, 0.383012280000000 ] - [ 0.087449220000000, 0.362521450000000, -1.477105830000000 ]- # 17 (O) - [ -2.255777840000000, 0.091229090000000, -0.453619660000000 ] - [ 0.088239410000000, -1.341517660000000, -0.024403610000000 ] - [ -0.451659910000000, -0.125524300000000, -1.238330750000000 ]- # 18 (O) - [ -1.109591220000000, -0.092294580000000, 0.033816380000000 ] - [ -0.208109150000000, -1.813287850000000, -0.459065690000000 ] - [ -0.062904500000000, -0.389996650000000, -2.001284420000000 ]- # 19 (O) - [ -1.109591220000000, -0.092294580000000, 0.033816380000000 ] - [ -0.208109150000000, -1.813287850000000, -0.459065690000000 ] - [ -0.062904500000000, -0.389996650000000, -2.001284420000000 ]- # 20 (O) - [ -2.255777840000000, 0.091229090000000, -0.453619660000000 ] - [ 0.088239410000000, -1.341517660000000, -0.024403610000000 ] - [ -0.451659910000000, -0.125524300000000, -1.238330750000000 ]- # 21 (O) - [ -1.406559370000000, 0.207085940000000, 0.085658720000000 ] - [ 0.358123340000000, -1.738217330000000, 0.383012280000000 ] - [ 0.087449220000000, 0.362521450000000, -1.477105830000000 ]- # 22 (O) - [ -1.871498730000000, -0.124678830000000, 0.435603980000000 ] - [ -0.150316280000000, -1.362643340000000, 0.171379530000000 ] - [ 0.535518560000000, 0.241604340000000, -1.523695770000000 ]- # 23 (O) - [ -2.255777840000000, -0.091229090000000, -0.453619660000000 ] - [ -0.088239410000000, -1.341517660000000, 0.024403610000000 ] - [ -0.451659910000000, 0.125524300000000, -1.238330750000000 ]- # 24 (O) - [ -1.871498730000000, 0.124678830000000, 0.435603980000000 ] - [ 0.150316280000000, -1.362643340000000, -0.171379530000000 ] - [ 0.535518560000000, -0.241604340000000, -1.523695770000000 ]- # 25 (O) - [ -1.109591220000000, 0.092294580000000, 0.033816380000000 ] - [ 0.208109150000000, -1.813287850000000, 0.459065690000000 ] - [ -0.062904500000000, 0.389996650000000, -2.001284420000000 ]- # 26 (O) - [ -1.406559370000000, -0.207085940000000, 0.085658720000000 ] - [ -0.358123340000000, -1.738217330000000, -0.383012280000000 ] - [ 0.087449220000000, -0.362521450000000, -1.477105830000000 ]dielectric_constant: - [ 2.857349420000000, 0.000000000000000, -0.004466580000000 ] - [ 0.000000000000000, 2.705868020000000, 0.000000000000000 ] - [ -0.004465720000000, 0.000000000000000, 2.757138750000000 ]displacements:- atom: 1 displacement: [ 0.0099999875041972, 0.0000000000000000, -0.0000158087286247 ] forces: - [ -0.0876937600000000, -0.0228903400000000, 0.0066374800000000 ] - [ 0.0060056000000000, -0.0004716900000000, 0.0009102200000000 ] - [ -0.0001043900000000, -0.0000027500000000, -0.0000886000000000 ] - [ 0.0000962800000000, 0.0000761200000000, 0.0000834700000000 ] - [ 0.0000974500000000, -0.0000875700000000, -0.0006675400000000 ] - [ 0.0008626200000000, -0.0000084600000000, -0.0001123000000000 ] - [ -0.0094844700000000, 0.0034083500000000, -0.0014361500000000 ] - [ 0.0042614000000000, -0.0001176600000000, -0.0003161000000000 ] - [ -0.0012338800000000, -0.0023679900000000, -0.0056485900000000 ] - [ 0.0011819500000000, 0.0012493400000000, 0.0038659900000000 ] - [ -0.0006796300000000, 0.0001644900000000, 0.0002706200000000 ] - 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