# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f0c49fcb-ffc4-4508-a83d-56b2fb5a5cb1/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 KNa7Pb2O7 / P2_1/c (14) / materials id 556521](https://mdr.nims.go.jp/datasets/b54198f1-68d5-4ee5-94ef-03f6b30275e2) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 17.577443259999999, 0.000000000000000, 0.010676230000000 ] # a - [ 0.000000000000000, 5.948569290000000, 0.000000000000000 ] # b - 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symbol: Na # 20 coordinates: [ 0.246411710000000, 0.855100460000000, 0.041123420000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.079691590000000, 0.441745460000000, 0.570009600000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.753588290000000, 0.144899540000000, 0.958876580000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.471224770000000, 0.167733760000000, 0.186341940000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.246411710000000, 0.644899540000000, 0.541123420000000 ] mass: 22.989769 - symbol: Na # 25 coordinates: [ 0.206099090000000, 0.098611930000000, 0.408829550000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.677381570000000, 0.214408610000000, 0.706151610000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.079691590000000, 0.058254540000000, 0.070009600000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.793900910000000, 0.901388070000000, 0.591170450000000 ] mass: 22.989769 - symbol: Na # 29 coordinates: [ 0.753588290000000, 0.355100460000000, 0.458876580000000 ] mass: 22.989769 - 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symbol: Pb # 40 coordinates: [ 0.857138220000000, 0.433420490000000, 0.751037240000000 ] mass: 207.200000 - symbol: O # 41 coordinates: [ 0.881466430000000, 0.565799250000000, 0.928045700000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.416956770000000, 0.989403200000000, 0.741554850000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.118533570000000, 0.434200750000000, 0.071954300000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.047374590000000, 0.984802300000000, 0.861249020000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.583043230000000, 0.010596800000000, 0.258445150000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.833153660000000, 0.091651530000000, 0.779195180000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.166846340000000, 0.908348470000000, 0.220804820000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.240523100000000, 0.044479470000000, 0.844505690000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.759476900000000, 0.955520530000000, 0.155494310000000 ] mass: 15.999400 - 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symbol: O # 43 coordinates: [ 0.118533570000000, 0.434200750000000, 0.071954300000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.047374590000000, 0.984802300000000, 0.861249020000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.583043230000000, 0.010596800000000, 0.258445150000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.833153660000000, 0.091651530000000, 0.779195180000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.166846340000000, 0.908348470000000, 0.220804820000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.240523100000000, 0.044479470000000, 0.844505690000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.759476900000000, 0.955520530000000, 0.155494310000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.638036000000000, 0.486476110000000, 0.382431750000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.416956770000000, 0.510596800000000, 0.241554850000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.759476900000000, 0.544479470000000, 0.655494310000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.240523100000000, 0.455520530000000, 0.344505690000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.361964000000000, 0.513523890000000, 0.617568250000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.583043230000000, 0.489403200000000, 0.758445150000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.319766670000000, 0.973796170000000, 0.483767120000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.361964000000000, 0.986476110000000, 0.117568250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.952625410000000, 0.484802300000000, 0.638750980000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.881466430000000, 0.934200750000000, 0.428045700000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.319766670000000, 0.526203830000000, 0.983767120000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.680233330000000, 0.026203830000000, 0.516232880000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.047374590000000, 0.515197700000000, 0.361249020000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.952625410000000, 0.015197700000000, 0.138750980000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.118533570000000, 0.065799250000000, 0.571954300000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.638036000000000, 0.013523890000000, 0.882431750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.166846340000000, 0.591651530000000, 0.720804820000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.680233330000000, 0.473796170000000, 0.016232880000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.833153660000000, 0.408348470000000, 0.279195180000000 ] mass: 15.999400 reduced_to: 68supercell: lattice: - [ 17.577443259999999, 0.000000000000000, 0.010676230000000 ] # a - [ 0.000000000000000, 11.897138580000000, 0.000000000000000 ] # b - [ -0.056093240000000, 0.000000000000000, 10.644226840000000 ] # c points: - symbol: K # 1 coordinates: [ 0.963891680000000, 0.491852875000000, 0.640291180000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.963891680000000, 0.991852875000000, 0.640291180000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.036108320000000, 0.008147125000000, 0.359708820000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.036108320000000, 0.508147125000000, 0.359708820000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 5 coordinates: [ 0.963891680000000, 0.258147125000000, 0.140291180000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.963891680000000, 0.758147125000000, 0.140291180000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.036108320000000, 0.241852875000000, 0.859708820000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.036108320000000, 0.741852875000000, 0.859708820000000 ] mass: 39.098300 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.694632300000000, 0.340667660000000, 0.833588280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.694632300000000, 0.840667660000000, 0.833588280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.920308410000000, 0.279127270000000, 0.429990400000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.920308410000000, 0.779127270000000, 0.429990400000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.322618430000000, 0.357204305000000, 0.793848390000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.322618430000000, 0.857204305000000, 0.793848390000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.694632300000000, 0.409332340000000, 0.333588280000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.694632300000000, 0.909332340000000, 0.333588280000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.305367700000000, 0.090667660000000, 0.666411720000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.305367700000000, 0.590667660000000, 0.666411720000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.793900910000000, 0.299305965000000, 0.091170450000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.793900910000000, 0.799305965000000, 0.091170450000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.365168820000000, 0.082605365000000, 0.920719280000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.365168820000000, 0.582605365000000, 0.920719280000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.305367700000000, 0.159332340000000, 0.166411720000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.305367700000000, 0.659332340000000, 0.166411720000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.634831180000000, 0.332605365000000, 0.579280720000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.634831180000000, 0.832605365000000, 0.579280720000000 ] mass: 22.989769 reduced_to: 25 - 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