# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c4833bce-8ef5-40a8-8c2e-8ddf69f42faa/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 As2PbO4 / P2_1/c (14) / materials id 28537](https://mdr.nims.go.jp/datasets/4f2f23db-34c4-4f6f-bb2c-7d964030783a) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.046252750000000, 0.000000000000000, 0.100558060000000 ] # a - [ 0.000000000000000, 11.727206069999999, 0.000000000000000 ] # b - 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symbol: As # 66 coordinates: [ 0.638804005000000, 0.081730090000000, 0.353796800000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.138804005000000, 0.081730090000000, 0.853796800000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 68 coordinates: [ 0.638804005000000, 0.081730090000000, 0.853796800000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 69 coordinates: [ 0.361195995000000, 0.581730090000000, 0.396203200000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 70 coordinates: [ 0.861195995000000, 0.581730090000000, 0.396203200000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 71 coordinates: [ 0.361195995000000, 0.581730090000000, 0.896203200000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 72 coordinates: [ 0.861195995000000, 0.581730090000000, 0.896203200000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 73 coordinates: [ 0.361195995000000, 0.918269910000000, 0.146203200000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.861195995000000, 0.918269910000000, 0.146203200000000 ] mass: 74.921600 reduced_to: 73 - 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symbol: As # 84 coordinates: [ 0.810505715000000, 0.144659550000000, 0.755941140000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 85 coordinates: [ 0.189494285000000, 0.644659550000000, 0.494058860000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 86 coordinates: [ 0.689494285000000, 0.644659550000000, 0.494058860000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 87 coordinates: [ 0.189494285000000, 0.644659550000000, 0.994058860000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 88 coordinates: [ 0.689494285000000, 0.644659550000000, 0.994058860000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 89 coordinates: [ 0.189494285000000, 0.855340450000000, 0.244058860000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 90 coordinates: [ 0.689494285000000, 0.855340450000000, 0.244058860000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 91 coordinates: [ 0.189494285000000, 0.855340450000000, 0.744058860000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 92 coordinates: [ 0.689494285000000, 0.855340450000000, 0.744058860000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 93 coordinates: [ 0.310505715000000, 0.355340450000000, 0.005941140000000 ] mass: 74.921600 reduced_to: 93 - symbol: As # 94 coordinates: [ 0.810505715000000, 0.355340450000000, 0.005941140000000 ] mass: 74.921600 reduced_to: 93 - symbol: As # 95 coordinates: [ 0.310505715000000, 0.355340450000000, 0.505941140000000 ] mass: 74.921600 reduced_to: 93 - symbol: As # 96 coordinates: [ 0.810505715000000, 0.355340450000000, 0.505941140000000 ] mass: 74.921600 reduced_to: 93 - symbol: Pb # 97 coordinates: [ 0.004891985000000, 0.350154180000000, 0.298225015000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 98 coordinates: [ 0.504891985000000, 0.350154180000000, 0.298225015000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.004891985000000, 0.350154180000000, 0.798225015000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.504891985000000, 0.350154180000000, 0.798225015000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.495108015000000, 0.850154180000000, 0.451774985000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 102 coordinates: [ 0.995108015000000, 0.850154180000000, 0.451774985000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 103 coordinates: [ 0.495108015000000, 0.850154180000000, 0.951774985000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 104 coordinates: [ 0.995108015000000, 0.850154180000000, 0.951774985000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 105 coordinates: [ 0.495108015000000, 0.649845820000000, 0.201774985000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 106 coordinates: [ 0.995108015000000, 0.649845820000000, 0.201774985000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 107 coordinates: [ 0.495108015000000, 0.649845820000000, 0.701774985000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 108 coordinates: [ 0.995108015000000, 0.649845820000000, 0.701774985000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 109 coordinates: [ 0.004891985000000, 0.149845820000000, 0.048225015000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 110 coordinates: [ 0.504891985000000, 0.149845820000000, 0.048225015000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 111 coordinates: [ 0.004891985000000, 0.149845820000000, 0.548225015000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 112 coordinates: [ 0.504891985000000, 0.149845820000000, 0.548225015000000 ] mass: 207.200000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -3.588003460000000, -0.834166510000000, 1.121980410000000 ] - [ -0.385069620000000, -1.206580610000000, 0.220365220000000 ] - [ -0.007031100000000, 0.145640470000000, -1.349805020000000 ]- # 2 (O) - [ -3.588003460000000, 0.834166510000000, 1.121980410000000 ] - [ 0.385069620000000, -1.206580610000000, -0.220365220000000 ] - [ -0.007031100000000, -0.145640470000000, -1.349805020000000 ]- # 3 (O) - [ -3.588003460000000, -0.834166510000000, 1.121980410000000 ] - [ -0.385069620000000, -1.206580610000000, 0.220365220000000 ] - [ -0.007031100000000, 0.145640470000000, -1.349805020000000 ]- # 4 (O) - [ -3.588003460000000, 0.834166510000000, 1.121980410000000 ] - [ 0.385069620000000, -1.206580610000000, -0.220365220000000 ] - [ -0.007031100000000, -0.145640470000000, -1.349805020000000 ]- # 5 (O) - [ -1.652248360000000, 0.773216340000000, -0.090337720000000 ] - [ 1.087493070000000, -3.143706370000000, -0.822220140000000 ] - [ 0.277177200000000, -0.636758890000000, -1.459556080000000 ]- # 6 (O) - [ -1.652248360000000, -0.773216340000000, -0.090337720000000 ] - [ -1.087493070000000, -3.143706370000001, 0.822220140000000 ] - [ 0.277177200000000, 0.636758890000000, -1.459556080000000 ]- # 7 (O) - [ -1.652248360000000, 0.773216340000000, -0.090337720000000 ] - [ 1.087493070000000, -3.143706370000001, -0.822220140000000 ] - [ 0.277177200000000, -0.636758890000000, -1.459556080000000 ]- # 8 (O) - [ -1.652248360000000, -0.773216340000000, -0.090337720000000 ] - [ -1.087493070000000, -3.143706370000001, 0.822220140000000 ] - [ 0.277177200000000, 0.636758890000000, -1.459556080000000 ]- # 9 (O) - [ -1.511163160000000, 1.162030610000000, -0.404670040000000 ] - [ 0.718051330000000, -2.790278160000000, 0.761122040000000 ] - [ -0.046156420000000, 0.303574200000000, -2.472729440000000 ]- # 10 (O) - [ -1.511163160000000, -1.162030610000000, -0.404670040000000 ] - [ -0.718051330000000, -2.790278160000000, -0.761122040000000 ] - [ -0.046156420000000, -0.303574200000000, -2.472729440000000 ]- # 11 (O) - [ -1.511163160000000, 1.162030610000000, -0.404670040000000 ] - [ 0.718051330000000, -2.790278160000000, 0.761122040000000 ] - [ -0.046156420000000, 0.303574200000000, -2.472729440000000 ]- # 12 (O) - [ -1.511163160000000, -1.162030610000000, -0.404670040000000 ] - [ -0.718051330000000, -2.790278160000000, -0.761122040000000 ] - [ -0.046156420000000, -0.303574200000000, -2.472729440000000 ]- # 13 (O) - [ -2.256158320000000, 1.054388540000000, -0.591214420000000 ] - [ 1.131932820000000, -2.207128720000000, 0.727311660000000 ] - [ -0.197018960000000, -0.142038960000000, -2.348995380000000 ]- # 14 (O) - [ -2.256158320000000, -1.054388540000000, -0.591214420000000 ] - [ -1.131932820000000, -2.207128720000000, -0.727311660000000 ] - [ -0.197018960000000, 0.142038960000000, -2.348995380000000 ]- # 15 (O) - [ -2.256158320000000, 1.054388540000000, -0.591214420000000 ] - [ 1.131932820000000, -2.207128720000000, 0.727311660000000 ] - [ -0.197018960000000, -0.142038960000000, -2.348995380000000 ]- # 16 (O) - [ -2.256158320000000, -1.054388540000000, -0.591214420000000 ] - [ -1.131932820000000, -2.207128720000000, -0.727311660000000 ] - [ -0.197018960000000, 0.142038960000000, -2.348995380000000 ]- # 17 (As) - [ 3.028116320000000, -0.492079550000000, 0.411775100000000 ] - [ 0.107131030000000, 2.965719790000000, 0.120082160000000 ] - [ 0.285410480000000, -0.146717350000000, 2.131424910000000 ]- # 18 (As) - [ 3.028116320000000, 0.492079550000000, 0.411775100000000 ] - [ -0.107131030000000, 2.965719790000000, -0.120082160000000 ] - [ 0.285410480000000, 0.146717350000000, 2.131424910000000 ]- # 19 (As) - [ 3.028116320000000, -0.492079550000000, 0.411775100000000 ] - [ 0.107131030000000, 2.965719790000000, 0.120082160000000 ] - [ 0.285410480000000, -0.146717350000000, 2.131424910000000 ]- # 20 (As) - [ 3.028116320000000, 0.492079550000000, 0.411775100000000 ] - [ -0.107131030000000, 2.965719790000000, -0.120082160000000 ] - [ 0.285410480000000, 0.146717350000000, 2.131424910000000 ]- # 21 (As) - [ 3.201666530000000, 0.688090640000000, -0.430356120000000 ] - [ -0.125580740000000, 3.310850430000000, 0.524250420000000 ] - [ -0.235758820000000, 0.475121710000000, 1.855446750000000 ]- # 22 (As) - [ 3.201666530000000, -0.688090640000000, -0.430356120000000 ] - [ 0.125580740000000, 3.310850430000001, -0.524250420000000 ] - [ -0.235758820000000, -0.475121710000000, 1.855446750000000 ]- # 23 (As) - [ 3.201666530000000, 0.688090640000000, -0.430356120000000 ] - [ -0.125580740000000, 3.310850430000001, 0.524250420000000 ] - [ -0.235758820000000, 0.475121710000000, 1.855446750000000 ]- # 24 (As) - [ 3.201666530000000, -0.688090640000000, -0.430356120000000 ] - [ 0.125580740000000, 3.310850430000001, -0.524250420000000 ] - [ -0.235758820000000, -0.475121710000000, 1.855446750000000 ]- # 25 (Pb) - [ 2.777790460000000, 0.177810000000000, -0.017177220000000 ] - [ 0.204529460000000, 3.071123650000001, 0.144181180000000 ] - [ -0.076622380000000, 0.210980030000000, 3.644214260000000 ]- # 26 (Pb) - [ 2.777790460000000, -0.177810000000000, -0.017177220000000 ] - [ -0.204529460000000, 3.071123650000001, -0.144181180000000 ] - [ -0.076622380000000, -0.210980030000000, 3.644214260000001 ]- # 27 (Pb) - [ 2.777790460000000, 0.177810000000000, -0.017177220000000 ] - [ 0.204529460000000, 3.071123650000001, 0.144181180000000 ] - [ -0.076622380000000, 0.210980030000000, 3.644214260000001 ]- # 28 (Pb) - [ 2.777790460000000, -0.177810000000000, -0.017177220000000 ] - [ -0.204529460000000, 3.071123650000001, -0.144181180000000 ] - [ -0.076622380000000, -0.210980030000000, 3.644214260000001 ]dielectric_constant: - [ 4.664094660000000, 0.000000000000000, -0.164312020000000 ] - [ 0.000000000000000, 4.743192400000000, 0.000000000000000 ] - [ -0.164312390000000, 0.000000000000000, 4.335917870000000 ]displacements:- atom: 1 displacement: [ 0.0099989818283269, 0.0000000000000000, 0.0001426968702807 ] forces: - [ -0.1930747200000000, -0.0265250700000000, 0.0080414900000000 ] - [ 0.0034607100000000, 0.0008314100000000, -0.0014135900000000 ] - [ -0.0016226700000000, -0.0000624100000000, -0.0008017100000000 ] - [ 0.0013363400000000, 0.0003443500000000, -0.0003468700000000 ] - [ -0.0014864400000000, 0.0007166000000000, 0.0006273100000000 ] - [ 0.0025957200000000, -0.0002489600000000, -0.0000151800000000 ] - [ -0.0007834100000000, 0.0005685300000000, 0.0004115300000000 ] - [ 0.0014830800000000, -0.0002060900000000, 0.0003143000000000 ] - [ -0.0078130900000000, -0.0031105800000000, 0.0026233400000000 ] - [ 0.0034150200000000, 0.0008441600000000, -0.0002166200000000 ] - [ -0.0012885400000000, 0.0003052600000000, -0.0006299100000000 ] - 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