# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/280c955b-46b5-491d-b51a-2a6ee5efdfa9/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 HgAsO3 / P-31m (162) / materials id 30284](https://mdr.nims.go.jp/datasets/9cba377c-df1e-47b0-86f7-d05c691034c0) ## 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: "P-31m" number: 162 Hall_symbol: "-P 3 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.892487600000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.446243800000000, 4.237018550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.628720830000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.620539280000000, 0.364254660000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.620539280000000, 0.000000000000000, 0.364254660000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.379460720000000, 0.379460720000000, 0.364254660000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.379460720000000, 0.000000000000000, 0.635745340000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.620539280000000, 0.620539280000000, 0.635745340000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.379460720000000, 0.635745340000000 ] mass: 15.999400 - symbol: As # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 74.921600 - symbol: Hg # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.167956740000000 ] mass: 200.590000 - symbol: Hg # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.832043260000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.204394999386406, 0.118007507897269, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.236015015794538, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.131083575121466 ] # c*unit_cell: lattice: - [ 4.892487600000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.446243800000000, 4.237018550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.628720830000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.620539280000000, 0.364254660000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.620539280000000, 0.000000000000000, 0.364254660000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.379460720000000, 0.379460720000000, 0.364254660000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.379460720000000, 0.000000000000000, 0.635745340000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.620539280000000, 0.620539280000000, 0.635745340000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.379460720000000, 0.635745340000000 ] mass: 15.999400 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.167956740000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.832043260000000 ] mass: 200.590000 reduced_to: 10supercell: lattice: - [ 9.784975200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.892487600000000, 8.474037100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.257441660000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.310269640000000, 0.182127330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.310269640000000, 0.182127330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.810269640000000, 0.182127330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.810269640000000, 0.182127330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.310269640000000, 0.682127330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.310269640000000, 0.682127330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.810269640000000, 0.682127330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.810269640000000, 0.682127330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.310269640000000, 0.000000000000000, 0.182127330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.810269640000000, 0.000000000000000, 0.182127330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.310269640000000, 0.500000000000000, 0.182127330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.810269640000000, 0.500000000000000, 0.182127330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.310269640000000, 0.000000000000000, 0.682127330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.810269640000000, 0.000000000000000, 0.682127330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.310269640000000, 0.500000000000000, 0.682127330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.810269640000000, 0.500000000000000, 0.682127330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.189730360000000, 0.189730360000000, 0.182127330000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.689730360000000, 0.189730360000000, 0.182127330000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.189730360000000, 0.689730360000000, 0.182127330000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.689730360000000, 0.689730360000000, 0.182127330000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.189730360000000, 0.189730360000000, 0.682127330000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.689730360000000, 0.189730360000000, 0.682127330000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.189730360000000, 0.689730360000000, 0.682127330000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.689730360000000, 0.689730360000000, 0.682127330000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.189730360000000, 0.000000000000000, 0.317872670000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.689730360000000, 0.000000000000000, 0.317872670000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.189730360000000, 0.500000000000000, 0.317872670000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.689730360000000, 0.500000000000000, 0.317872670000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.189730360000000, 0.000000000000000, 0.817872670000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.689730360000000, 0.000000000000000, 0.817872670000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.189730360000000, 0.500000000000000, 0.817872670000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.689730360000000, 0.500000000000000, 0.817872670000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.310269640000000, 0.310269640000000, 0.317872670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.810269640000000, 0.310269640000000, 0.317872670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.310269640000000, 0.810269640000000, 0.317872670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.810269640000000, 0.810269640000000, 0.317872670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.310269640000000, 0.310269640000000, 0.817872670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.810269640000000, 0.310269640000000, 0.817872670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.310269640000000, 0.810269640000000, 0.817872670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.810269640000000, 0.810269640000000, 0.817872670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.189730360000000, 0.317872670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.189730360000000, 0.317872670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.689730360000000, 0.317872670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.689730360000000, 0.317872670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.189730360000000, 0.817872670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.189730360000000, 0.817872670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.689730360000000, 0.817872670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.689730360000000, 0.817872670000000 ] mass: 15.999400 reduced_to: 41 - symbol: As # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: Hg # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083978370000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083978370000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.083978370000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.083978370000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583978370000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.583978370000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.583978370000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.583978370000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416021630000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.416021630000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.416021630000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.416021630000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916021630000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.916021630000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916021630000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.916021630000000 ] mass: 200.590000 reduced_to: 73born_effective_charge:- # 1 (O) - [ -2.275206200000000, -0.182385870000000, -0.400473080000000 ] - [ -0.182385870000000, -2.064605140000000, 0.693639720000000 ] - [ -0.426320850000000, 0.738409380000000, -2.121759170000000 ]- # 2 (O) - [ -1.959304608288674, 0.000000001018151, 0.800946158693118 ] - [ 0.000000000957918, -2.380506731711326, 0.000000000754529 ] - [ 0.852641706367122, -0.000000003676060, -2.121759170000000 ]- # 3 (O) - [ -2.275206201711326, 0.182385869072199, -0.400473078693118 ] - [ 0.182385868951732, -2.064605138288674, -0.693639720754529 ] - [ -0.426320856367122, -0.738409376323940, -2.121759170000000 ]- # 4 (O) - [ -1.959304608288674, 0.000000001018151, 0.800946158693118 ] - [ 0.000000000957918, -2.380506731711326, 0.000000000754529 ] - [ 0.852641706367122, -0.000000003676060, -2.121759170000000 ]- # 5 (O) - [ -2.275206201711326, 0.182385869072199, -0.400473078693118 ] - [ 0.182385868951732, -2.064605138288674, -0.693639720754529 ] - [ -0.426320856367122, -0.738409376323940, -2.121759170000000 ]- # 6 (O) - [ -2.275206200000000, -0.182385870000000, -0.400473080000000 ] - [ -0.182385870000000, -2.064605140000000, 0.693639720000000 ] - [ -0.426320850000000, 0.738409380000000, -2.121759170000000 ]- # 7 (As) - [ 4.942608080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.942608080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.725378390000000 ]- # 8 (As) - [ 4.942608080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.942608080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.725378390000000 ]- # 9 (Hg) - [ 1.567108930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.567108930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.639899130000000 ]- # 10 (Hg) - [ 1.567108930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.567108930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.639899130000000 ]dielectric_constant: - [ 4.089867750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.089867750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.467882710000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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