# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ddd3a292-5592-45f4-843c-2a3ef75979c6/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 Cs2Nb6PbCl18 / R-3 (148) / materials id 569465](https://mdr.nims.go.jp/datasets/9fe88526-8c7e-4131-a857-66a02a8ff53c) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.745562113333338, 2.739851549999997, 8.706912553333323 ] # a - [ -4.745562106666662, 2.739851569999997, 8.706912553333323 ] # b - [ -0.000000006666662, -5.479703120000003, 8.706912553333323 ] # c points: - symbol: Cs # 1 coordinates: [ 0.723632590000000, 0.723632580000000, 0.723632590000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.276367420000000, 0.276367420000001, 0.276367420000000 ] mass: 132.905452 - symbol: Nb # 3 coordinates: [ 0.581103040000000, 0.702531540000001, 0.352784310000000 ] mass: 92.906380 - symbol: Nb # 4 coordinates: [ 0.352784310000000, 0.581103030000001, 0.702531550000000 ] mass: 92.906380 - symbol: Nb # 5 coordinates: [ 0.702531550000000, 0.352784300000001, 0.581103040000000 ] mass: 92.906380 - symbol: Nb # 6 coordinates: [ 0.647215700000000, 0.418896970000000, 0.297468460000000 ] mass: 92.906380 - symbol: Nb # 7 coordinates: [ 0.418896960000000, 0.297468470000000, 0.647215700000000 ] mass: 92.906380 - symbol: Nb # 8 coordinates: [ 0.297468460000000, 0.647215710000000, 0.418896960000000 ] mass: 92.906380 - symbol: Pb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Cl # 10 coordinates: [ 0.909850840000000, 0.229297690000000, 0.358889060000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.834565870000000, 0.565751880000001, 0.421852260000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.770702320000000, 0.641110950000001, 0.090149160000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.090149160000000, 0.770702330000000, 0.641110940000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.675946350000000, 0.962177480000001, 0.171848150000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.229297680000000, 0.358889070000000, 0.909850840000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.434248110000000, 0.578147760000000, 0.165434140000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.641110940000000, 0.090149170000000, 0.770702320000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.578147750000000, 0.165434150000000, 0.434248110000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.037822520000000, 0.828151850000000, 0.324053640000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.565751900000000, 0.421852240000001, 0.834565870000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.358889060000000, 0.909850850000000, 0.229297680000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.962177470000000, 0.171848160000001, 0.675946350000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.165434140000000, 0.434248120000000, 0.578147750000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.828151850000000, 0.324053640000000, 0.037822520000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.421852260000000, 0.834565850000001, 0.565751900000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.171848150000000, 0.675946360000001, 0.962177470000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.324053640000000, 0.037822520000000, 0.828151850000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.105361596586143, 0.060830545986025, 0.038283758024619 ] # a* - [ -0.105361596329775, 0.060830546242393, 0.038283758024619 ] # b* - [ -0.000000000256368, -0.121661092228417, 0.038283758024619 ] # c*unit_cell: lattice: - [ 9.491124220000000, -0.000000020000000, 0.000000000000000 ] # a - [ -4.745562100000000, 8.219554690000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.120737660000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.056965920000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.276367420000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.390299250000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.609700750000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.723632580000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.943034080000000 ] mass: 132.905452 reduced_to: 2 - symbol: Nb # 7 coordinates: [ 0.368963410000000, 0.859355320000000, 0.212139630000000 ] mass: 92.906380 reduced_to: 7 - symbol: Nb # 8 coordinates: [ 0.140644680000000, 0.509608080000000, 0.212139630000000 ] mass: 92.906380 reduced_to: 8 - symbol: Nb # 9 coordinates: [ 0.490391920000000, 0.631036590000000, 0.212139630000000 ] mass: 92.906380 reduced_to: 9 - symbol: Nb # 10 coordinates: [ 0.526021990000000, 0.823725250000000, 0.121193710000000 ] mass: 92.906380 reduced_to: 10 - symbol: Nb # 11 coordinates: [ 0.297703250000000, 0.473978010000000, 0.121193710000000 ] mass: 92.906380 reduced_to: 11 - symbol: Nb # 12 coordinates: [ 0.176274750000000, 0.702296750000000, 0.121193710000000 ] mass: 92.906380 reduced_to: 12 - symbol: Nb # 13 coordinates: [ 0.035630080000000, 0.192688660000000, 0.545472960000000 ] mass: 92.906380 reduced_to: 7 - symbol: Nb # 14 coordinates: [ 0.807311340000000, 0.842941410000000, 0.545472960000000 ] mass: 92.906380 reduced_to: 8 - symbol: Nb # 15 coordinates: [ 0.157058590000000, 0.964369920000000, 0.545472960000000 ] mass: 92.906380 reduced_to: 9 - 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symbol: Pb # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.743838310000000, 0.807123470000000, 0.166012530000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.560509200000000, 0.852204410000000, 0.274056670000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.603381510000000, 0.077171650000000, 0.167320810000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.922828350000000, 0.526209870000000, 0.167320810000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.405955690000000, 0.098142510000000, 0.269990660000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.063285150000000, 0.256161690000000, 0.166012530000000 ] mass: 35.453000 reduced_to: 33 - 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symbol: Cl # 79 coordinates: [ 0.481128920000000, 0.374971440000000, 0.940723330000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 80 coordinates: [ 0.235190820000000, 0.974479850000000, 0.936657330000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 81 coordinates: [ 0.594044310000000, 0.901857490000000, 0.730009340000000 ] mass: 35.453000 reduced_to: 45supercell: lattice: - [ 9.491124220000000, -0.000000020000000, 0.000000000000000 ] # a - [ -4.745562100000000, 8.219554690000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.120737660000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.056965920000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.276367420000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.390299250000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.609700750000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.723632580000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.943034080000000 ] mass: 132.905452 reduced_to: 2 - symbol: Nb # 7 coordinates: [ 0.368963410000000, 0.859355320000000, 0.212139630000000 ] mass: 92.906380 reduced_to: 7 - symbol: Nb # 8 coordinates: [ 0.140644680000000, 0.509608080000000, 0.212139630000000 ] mass: 92.906380 reduced_to: 8 - symbol: Nb # 9 coordinates: [ 0.490391920000000, 0.631036590000000, 0.212139630000000 ] mass: 92.906380 reduced_to: 9 - symbol: Nb # 10 coordinates: [ 0.526021990000000, 0.823725250000000, 0.121193710000000 ] mass: 92.906380 reduced_to: 10 - symbol: Nb # 11 coordinates: [ 0.297703250000000, 0.473978010000000, 0.121193710000000 ] mass: 92.906380 reduced_to: 11 - symbol: Nb # 12 coordinates: [ 0.176274750000000, 0.702296750000000, 0.121193710000000 ] mass: 92.906380 reduced_to: 12 - symbol: Nb # 13 coordinates: [ 0.035630080000000, 0.192688660000000, 0.545472960000000 ] mass: 92.906380 reduced_to: 7 - 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symbol: Cl # 41 coordinates: [ 0.106157470000000, 0.481128920000000, 0.059276670000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.764809180000000, 0.025520150000000, 0.063342670000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.147795590000000, 0.708304770000000, 0.274056670000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.901857490000000, 0.307813190000000, 0.269990660000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.260710970000000, 0.235190820000000, 0.063342670000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.410504980000000, 0.140456800000000, 0.499345860000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 47 coordinates: [ 0.227175860000000, 0.185537750000000, 0.607390000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 48 coordinates: [ 0.270048180000000, 0.410504980000000, 0.500654140000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 49 coordinates: [ 0.589495020000000, 0.859543200000000, 0.500654140000000 ] mass: 35.453000 reduced_to: 31 - 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