# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb15d3d7-d6ee-4b04-b052-cf8acf365e36/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 Hg(AsO3)2 / P-31m (162) / materials id 3810](https://mdr.nims.go.jp/datasets/97013520-aa7c-4961-90f2-96bc97134368) ## 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: - [ 4.894157240000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.447078620000000, 4.238464500000000, 0.000000000000000 ] # b - 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symbol: O # 4 coordinates: [ 0.689683695000000, 0.689683695000000, 0.353103820000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.189683695000000, 0.189683695000000, 0.853103820000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.689683695000000, 0.189683695000000, 0.853103820000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.189683695000000, 0.689683695000000, 0.853103820000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.689683695000000, 0.689683695000000, 0.853103820000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.310316305000000, 0.000000000000000, 0.353103820000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.810316305000000, 0.000000000000000, 0.353103820000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.310316305000000, 0.500000000000000, 0.353103820000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.810316305000000, 0.500000000000000, 0.353103820000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.310316305000000, 0.000000000000000, 0.853103820000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.810316305000000, 0.000000000000000, 0.853103820000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.310316305000000, 0.500000000000000, 0.853103820000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.810316305000000, 0.500000000000000, 0.853103820000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.310316305000000, 0.353103820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.310316305000000, 0.353103820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.810316305000000, 0.353103820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.810316305000000, 0.353103820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.310316305000000, 0.853103820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.310316305000000, 0.853103820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.810316305000000, 0.853103820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.810316305000000, 0.853103820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.189683695000000, 0.000000000000000, 0.146896180000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.689683695000000, 0.000000000000000, 0.146896180000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.189683695000000, 0.500000000000000, 0.146896180000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.689683695000000, 0.500000000000000, 0.146896180000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.189683695000000, 0.000000000000000, 0.646896180000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.689683695000000, 0.000000000000000, 0.646896180000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.189683695000000, 0.500000000000000, 0.646896180000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.689683695000000, 0.500000000000000, 0.646896180000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.189683695000000, 0.146896180000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.189683695000000, 0.146896180000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.689683695000000, 0.146896180000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.689683695000000, 0.146896180000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.189683695000000, 0.646896180000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.189683695000000, 0.646896180000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.689683695000000, 0.646896180000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.689683695000000, 0.646896180000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.310316305000000, 0.310316305000000, 0.146896180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.810316305000000, 0.310316305000000, 0.146896180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.310316305000000, 0.810316305000000, 0.146896180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.810316305000000, 0.810316305000000, 0.146896180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.310316305000000, 0.310316305000000, 0.646896180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.810316305000000, 0.310316305000000, 0.646896180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.310316305000000, 0.810316305000000, 0.646896180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.810316305000000, 0.810316305000000, 0.646896180000000 ] mass: 15.999400 reduced_to: 41 - symbol: As # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: Hg # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 65born_effective_charge:- # 1 (O) - [ -2.298330690000000, 0.314391860000000, 0.316824120000000 ] - [ 0.314391860000000, -1.935302240000000, 0.548755470000000 ] - [ 0.271631540000000, 0.470479620000000, -1.651694230000000 ]- # 2 (O) - [ -1.753788014996959, -0.000000000005054, -0.633648237490655 ] - [ 0.000000000001543, -2.479844915003040, 0.000000001448771 ] - [ -0.543263072878575, 0.000000004111557, -1.651694230000000 ]- # 3 (O) - [ -2.298330690003040, -0.314391860004841, 0.316824117490655 ] - [ -0.314391859991648, -1.935302239996959, -0.548755471448771 ] - [ 0.271631532878575, -0.470479624111557, -1.651694230000000 ]- # 4 (O) - [ -1.753788014996959, -0.000000000005054, -0.633648237490655 ] - [ 0.000000000001543, -2.479844915003040, 0.000000001448771 ] - [ -0.543263072878575, 0.000000004111557, -1.651694230000000 ]- # 5 (O) - [ -2.298330690003040, -0.314391860004841, 0.316824117490655 ] - [ -0.314391859991648, -1.935302239996959, -0.548755471448771 ] - [ 0.271631532878575, -0.470479624111557, -1.651694230000000 ]- # 6 (O) - [ -2.298330690000000, 0.314391860000000, 0.316824120000000 ] - [ 0.314391860000000, -1.935302240000000, 0.548755470000000 ] - [ 0.271631540000000, 0.470479620000000, -1.651694230000000 ]- # 7 (As) - [ 4.941745030000000, 0.000000000000000, 0.000000000000000 ] - 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