# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/46ed4c71-56dd-461c-8260-711b77b4d9e9/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 AgPb4ClO4 / P4/n (85) / materials id 560923](https://mdr.nims.go.jp/datasets/88930612-4ff1-4f73-8c89-8a75ffe46de0) ## 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: "P4/n" number: 85 Hall_symbol: "P 4ab -1ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.197083350000000, 0.000000030000000, 0.000000000000000 ] # a - [ -0.000000030000000, 8.197083350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.224687850000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.908794640000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.091205360000000 ] mass: 107.868200 - symbol: Pb # 3 coordinates: [ 0.146720900000000, 0.189567470000000, 0.236665650000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.689567470000000, 0.353279100000000, 0.236665650000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.310432530000000, 0.646720900000000, 0.236665650000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.353279100000000, 0.310432530000000, 0.763334350000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.810432530000000, 0.146720900000000, 0.763334350000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.189567470000000, 0.853279100000000, 0.763334350000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.853279100000000, 0.810432530000000, 0.236665650000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.646720900000000, 0.689567470000000, 0.763334350000000 ] mass: 207.200000 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.492127690000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.507872310000000 ] mass: 35.453000 - symbol: O # 13 coordinates: [ 0.089904980000000, 0.754500510000000, 0.078345250000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.254500510000000, 0.410095020000000, 0.078345250000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.910095020000000, 0.245499490000000, 0.078345250000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.745499490000000, 0.589904980000000, 0.078345250000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.754500510000000, 0.910095020000000, 0.921654750000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.589904980000000, 0.254500510000000, 0.921654750000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.245499490000000, 0.089904980000000, 0.921654750000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.410095020000000, 0.745499490000000, 0.921654750000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.121994611656596, 0.000000000446481, 0.000000000000000 ] # a* - [ -0.000000000446481, 0.121994611656596, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.160650626039023 ] # c*unit_cell: lattice: - [ 8.197083350000000, 0.000000030000000, 0.000000000000000 ] # a - [ -0.000000030000000, 8.197083350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.224687850000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.908794640000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.091205360000000 ] mass: 107.868200 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.146720900000000, 0.189567470000000, 0.236665650000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.689567470000000, 0.353279100000000, 0.236665650000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.310432530000000, 0.646720900000000, 0.236665650000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.353279100000000, 0.310432530000000, 0.763334350000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.810432530000000, 0.146720900000000, 0.763334350000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.189567470000000, 0.853279100000000, 0.763334350000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.853279100000000, 0.810432530000000, 0.236665650000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.646720900000000, 0.689567470000000, 0.763334350000000 ] mass: 207.200000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.492127690000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.507872310000000 ] mass: 35.453000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.089904980000000, 0.754500510000000, 0.078345250000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.254500510000000, 0.410095020000000, 0.078345250000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.910095020000000, 0.245499490000000, 0.078345250000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.745499490000000, 0.589904980000000, 0.078345250000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.754500510000000, 0.910095020000000, 0.921654750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.589904980000000, 0.254500510000000, 0.921654750000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.245499490000000, 0.089904980000000, 0.921654750000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.410095020000000, 0.745499490000000, 0.921654750000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 8.197083350000000, 0.000000030000000, 0.000000000000000 ] # a - [ -0.000000030000000, 8.197083350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.449375699999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.454397320000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.954397320000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.045602680000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.545602680000000 ] mass: 107.868200 reduced_to: 3 - symbol: Pb # 5 coordinates: [ 0.146720900000000, 0.189567470000000, 0.118332825000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.146720900000000, 0.189567470000000, 0.618332825000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.689567470000000, 0.353279100000000, 0.118332825000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.689567470000000, 0.353279100000000, 0.618332825000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 9 coordinates: [ 0.310432530000000, 0.646720900000000, 0.118332825000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.310432530000000, 0.646720900000000, 0.618332825000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.353279100000000, 0.310432530000000, 0.381667175000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.353279100000000, 0.310432530000000, 0.881667175000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 13 coordinates: [ 0.810432530000000, 0.146720900000000, 0.381667175000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.810432530000000, 0.146720900000000, 0.881667175000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.189567470000000, 0.853279100000000, 0.381667175000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.189567470000000, 0.853279100000000, 0.881667175000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 17 coordinates: [ 0.853279100000000, 0.810432530000000, 0.118332825000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.853279100000000, 0.810432530000000, 0.618332825000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.646720900000000, 0.689567470000000, 0.381667175000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.646720900000000, 0.689567470000000, 0.881667175000000 ] mass: 207.200000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.246063845000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.746063845000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.253936155000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.753936155000000 ] mass: 35.453000 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.089904980000000, 0.754500510000000, 0.039172625000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.089904980000000, 0.754500510000000, 0.539172625000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.254500510000000, 0.410095020000000, 0.039172625000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.254500510000000, 0.410095020000000, 0.539172625000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.910095020000000, 0.245499490000000, 0.039172625000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.910095020000000, 0.245499490000000, 0.539172625000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.745499490000000, 0.589904980000000, 0.039172625000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.745499490000000, 0.589904980000000, 0.539172625000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.754500510000000, 0.910095020000000, 0.460827375000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.754500510000000, 0.910095020000000, 0.960827375000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.589904980000000, 0.254500510000000, 0.460827375000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.589904980000000, 0.254500510000000, 0.960827375000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.245499490000000, 0.089904980000000, 0.460827375000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.245499490000000, 0.089904980000000, 0.960827375000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.410095020000000, 0.745499490000000, 0.460827375000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.410095020000000, 0.745499490000000, 0.960827375000000 ] mass: 15.999400 reduced_to: 39born_effective_charge:- # 1 (Ag) - [ 1.152046930000000, 0.124403430000000, 0.000000000000000 ] - [ -0.124403430000000, 1.152046930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.118844560000000 ]- # 2 (Ag) - [ 1.152046930000000, 0.124403430000000, 0.000000000000000 ] - [ -0.124403430000000, 1.152046930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.118844560000000 ]- # 3 (Pb) - [ 3.150716210000000, -0.367806160000000, -0.206005630000000 ] - [ -0.385184320000000, 2.531592500000000, -0.006048850000000 ] - [ -0.084259590000000, -0.000729490000000, 2.624370960000000 ]- # 4 (Pb) - [ 2.531592500000000, 0.385184320000000, -0.006048850000000 ] - [ 0.367806160000000, 3.150716210000000, 0.206005630000000 ] - [ -0.000729490000000, 0.084259590000000, 2.624370960000000 ]- # 5 (Pb) - [ 2.531592500000000, 0.385184320000000, 0.006048850000000 ] - [ 0.367806160000000, 3.150716210000000, -0.206005630000000 ] - [ 0.000729490000000, -0.084259590000000, 2.624370960000000 ]- # 6 (Pb) - [ 3.150716210000000, -0.367806160000000, -0.206005630000000 ] - [ -0.385184320000000, 2.531592500000000, -0.006048850000000 ] - [ -0.084259590000000, -0.000729490000000, 2.624370960000000 ]- # 7 (Pb) - [ 2.531592500000000, 0.385184320000000, -0.006048850000000 ] - [ 0.367806160000000, 3.150716210000000, 0.206005630000000 ] - [ -0.000729490000000, 0.084259590000000, 2.624370960000000 ]- # 8 (Pb) - [ 2.531592500000000, 0.385184320000000, 0.006048850000000 ] - [ 0.367806160000000, 3.150716210000000, -0.206005630000000 ] - [ 0.000729490000000, -0.084259590000000, 2.624370960000000 ]- # 9 (Pb) - [ 3.150716210000000, -0.367806160000000, 0.206005630000000 ] - [ -0.385184320000000, 2.531592500000000, 0.006048850000000 ] - [ 0.084259590000000, 0.000729490000000, 2.624370960000000 ]- # 10 (Pb) - [ 3.150716210000000, -0.367806160000000, 0.206005630000000 ] - [ -0.385184320000000, 2.531592500000000, 0.006048850000000 ] - [ 0.084259590000000, 0.000729490000000, 2.624370960000000 ]- # 11 (Cl) - [ -1.724779630000000, 0.035047040000000, 0.000000000000000 ] - [ -0.035047030000000, -1.724779630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.840816940000000 ]- # 12 (Cl) - [ -1.724779630000000, 0.035047040000000, 0.000000000000000 ] - [ -0.035047030000000, -1.724779630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.840816940000000 ]- # 13 (O) - [ -3.569793280000000, 0.388762550000000, 0.746516430000000 ] - [ 0.485865950000000, -1.826149070000000, 0.533782060000000 ] - [ 0.555848730000000, 0.407108090000000, -2.443877860000000 ]- # 14 (O) - [ -1.826149070000000, -0.485865950000000, 0.533782060000000 ] - [ -0.388762550000000, -3.569793280000000, -0.746516430000000 ] - [ 0.407108090000000, -0.555848730000000, -2.443877860000000 ]- # 15 (O) - [ -3.569793280000000, 0.388762550000000, -0.746516430000000 ] - [ 0.485865950000000, -1.826149070000000, -0.533782060000000 ] - [ -0.555848730000000, -0.407108090000000, -2.443877860000000 ]- # 16 (O) - [ -1.826149070000000, -0.485865950000000, -0.533782060000000 ] - [ -0.388762550000000, -3.569793280000000, 0.746516430000000 ] - [ -0.407108090000000, 0.555848730000000, -2.443877860000000 ]- # 17 (O) - [ -1.826149070000000, -0.485865950000000, -0.533782060000000 ] - [ -0.388762550000000, -3.569793280000000, 0.746516430000000 ] - [ -0.407108090000000, 0.555848730000000, -2.443877860000000 ]- # 18 (O) - [ -3.569793280000000, 0.388762550000000, -0.746516430000000 ] - [ 0.485865950000000, -1.826149070000000, -0.533782060000000 ] - [ -0.555848730000000, -0.407108090000000, -2.443877860000000 ]- # 19 (O) - [ -1.826149070000000, -0.485865950000000, 0.533782060000000 ] - [ -0.388762550000000, -3.569793280000000, -0.746516430000000 ] - [ 0.407108090000000, -0.555848730000000, -2.443877860000000 ]- # 20 (O) - [ -3.569793280000000, 0.388762550000000, 0.746516430000000 ] - [ 0.485865950000000, -1.826149070000000, 0.533782060000000 ] - [ 0.555848730000000, 0.407108090000000, -2.443877860000000 ]dielectric_constant: - [ 5.961412530000000, 0.000006150000000, 0.000000000000000 ] - [ -0.000006150000000, 5.961412530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.129172850000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000365984, 0.0000000000000000 ] forces: - [ -0.0307105200000000, 0.0000017900000000, 0.0001274300000000 ] - [ -0.0000126800000000, -0.0000013100000000, 0.0006378300000000 ] - [ 0.0000441900000000, -0.0000016000000000, -0.0006367400000000 ] - [ 0.0005138200000000, 0.0000019700000000, -0.0006371500000000 ] - [ -0.0003117900000000, 0.0008748000000000, 0.0003471600000000 ] - [ -0.0036724800000000, -0.0042249900000000, 0.0031700800000000 ] - 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