# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c10e4fde-14fa-4374-8822-65dfc7591791/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 As2PbO6 / P-31m (162) / materials id 20015](https://mdr.nims.go.jp/datasets/3a3dab23-a1b0-4ef5-ad47-1d7df65e5eeb) ## 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: - [ 4.912328390000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.456164190000000, 4.254201180000000, 0.000000000000000 ] # b - 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symbol: O # 13 coordinates: [ 0.000000000000000, 0.192326525000000, 0.654566265000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.192326525000000, 0.654566265000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.692326525000000, 0.654566265000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.692326525000000, 0.654566265000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.192326525000000, 0.000000000000000, 0.154566265000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.692326525000000, 0.000000000000000, 0.154566265000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.192326525000000, 0.500000000000000, 0.154566265000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.692326525000000, 0.500000000000000, 0.154566265000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.192326525000000, 0.000000000000000, 0.654566265000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.692326525000000, 0.000000000000000, 0.654566265000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.192326525000000, 0.500000000000000, 0.654566265000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.692326525000000, 0.500000000000000, 0.654566265000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.307673475000000, 0.345433735000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.307673475000000, 0.345433735000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.807673475000000, 0.345433735000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.807673475000000, 0.345433735000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.307673475000000, 0.845433735000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.307673475000000, 0.845433735000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.807673475000000, 0.845433735000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.807673475000000, 0.845433735000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.307673475000000, 0.000000000000000, 0.345433735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.807673475000000, 0.000000000000000, 0.345433735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.307673475000000, 0.500000000000000, 0.345433735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.807673475000000, 0.500000000000000, 0.345433735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.307673475000000, 0.000000000000000, 0.845433735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.807673475000000, 0.000000000000000, 0.845433735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.307673475000000, 0.500000000000000, 0.845433735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.807673475000000, 0.500000000000000, 0.845433735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.192326525000000, 0.192326525000000, 0.345433735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.692326525000000, 0.192326525000000, 0.345433735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.192326525000000, 0.692326525000000, 0.345433735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.692326525000000, 0.692326525000000, 0.345433735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.192326525000000, 0.192326525000000, 0.845433735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.692326525000000, 0.192326525000000, 0.845433735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.192326525000000, 0.692326525000000, 0.845433735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.692326525000000, 0.692326525000000, 0.845433735000000 ] 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: Pb # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 65born_effective_charge:- # 1 (O) - [ -2.252712480000000, 0.199978300000000, 0.403081470000000 ] - [ 0.199978300000000, -2.021797440000000, 0.698157580000000 ] - [ 0.356798560000000, 0.617993240000000, -1.945153290000000 ]- # 2 (O) - [ -2.252712488005626, -0.199978295615665, 0.403081465894300 ] - [ -0.199978295140235, -2.021797431994374, -0.698157583317917 ] - [ 0.356798564525792, -0.617993236548336, -1.945153290000000 ]- # 3 (O) - [ -1.906339911994374, -0.000000004333813, -0.806162935894300 ] - [ -0.000000004910287, -2.368170008005626, 0.000000003317917 ] - [ -0.713597124525792, -0.000000003451664, -1.945153290000000 ]- # 4 (O) - [ -2.252712488005626, -0.199978295615665, 0.403081465894300 ] - [ -0.199978295140235, -2.021797431994374, -0.698157583317917 ] - [ 0.356798564525792, -0.617993236548336, -1.945153290000000 ]- # 5 (O) - [ -1.906339911994374, -0.000000004333813, -0.806162935894300 ] - [ -0.000000004910287, -2.368170008005626, 0.000000003317917 ] - [ -0.713597124525792, -0.000000003451664, -1.945153290000000 ]- # 6 (O) - [ -2.252712480000000, 0.199978300000000, 0.403081470000000 ] - [ 0.199978300000000, -2.021797440000000, 0.698157580000000 ] - [ 0.356798560000000, 0.617993240000000, -1.945153290000000 ]- # 7 (As) - [ 4.903359100000000, 0.000000000000000, 0.000000000000000 ] - 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