# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/64985f29-0f42-484e-bddb-82ad250883d4/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 Cs2PbO3 / Cmcm (63) / materials id 21283](https://mdr.nims.go.jp/datasets/3d4f61a1-d740-4344-b7fa-90904a37b29a) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Cs # 9 coordinates: [ 0.807586660000000, 0.517535260000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.482464740000000, 0.192413340000000, 0.750000000000000 ] mass: 132.905452 - symbol: Pb # 11 coordinates: [ 0.090098990000000, 0.909901010000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.909901010000000, 0.090098990000000, 0.250000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.088742403578151, -0.128905654914094, 0.000000000000000 ] # a* - [ 0.088742403578151, 0.128905654914094, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.164594293386148 ] # c*unit_cell: lattice: - [ 11.268570150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.757611570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.075544780000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.646417950000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Cs # 20 coordinates: [ 0.337439040000000, 0.854974300000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 16 - symbol: Pb # 21 coordinates: [ 0.000000000000000, 0.909901010000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.000000000000000, 0.090098990000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.500000000000000, 0.409901010000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.500000000000000, 0.590098990000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 22supercell: lattice: - [ 11.268570150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.515223140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.151089560000001 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.323208975000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.823208975000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 39 coordinates: [ 0.873650820000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 40 coordinates: [ 0.873650820000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 41 coordinates: [ 0.126349180000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 42 coordinates: [ 0.126349180000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 43 coordinates: [ 0.126349180000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 44 coordinates: [ 0.126349180000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 45 coordinates: [ 0.873650820000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.873650820000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 47 coordinates: [ 0.873650820000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 48 coordinates: [ 0.873650820000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: Cs # 49 coordinates: [ 0.837439040000000, 0.322512850000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.837439040000000, 0.822512850000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 51 coordinates: [ 0.837439040000000, 0.322512850000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 52 coordinates: [ 0.837439040000000, 0.822512850000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 53 coordinates: [ 0.162560960000000, 0.322512850000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 54 coordinates: [ 0.162560960000000, 0.822512850000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 55 coordinates: [ 0.162560960000000, 0.322512850000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 56 coordinates: [ 0.162560960000000, 0.822512850000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 57 coordinates: [ 0.162560960000000, 0.177487150000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 58 coordinates: [ 0.162560960000000, 0.677487150000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 59 coordinates: [ 0.162560960000000, 0.177487150000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 60 coordinates: [ 0.162560960000000, 0.677487150000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 61 coordinates: [ 0.837439040000000, 0.177487150000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 62 coordinates: [ 0.837439040000000, 0.677487150000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 63 coordinates: [ 0.837439040000000, 0.177487150000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 64 coordinates: [ 0.837439040000000, 0.677487150000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 65 coordinates: [ 0.337439040000000, 0.072512850000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 66 coordinates: [ 0.337439040000000, 0.572512850000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 67 coordinates: [ 0.337439040000000, 0.072512850000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 68 coordinates: [ 0.337439040000000, 0.572512850000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 69 coordinates: [ 0.662560960000000, 0.072512850000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 70 coordinates: [ 0.662560960000000, 0.572512850000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 71 coordinates: [ 0.662560960000000, 0.072512850000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 72 coordinates: [ 0.662560960000000, 0.572512850000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 73 coordinates: [ 0.662560960000000, 0.427487150000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 74 coordinates: [ 0.662560960000000, 0.927487150000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 75 coordinates: [ 0.662560960000000, 0.427487150000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 76 coordinates: [ 0.662560960000000, 0.927487150000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 77 coordinates: [ 0.337439040000000, 0.427487150000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 78 coordinates: [ 0.337439040000000, 0.927487150000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 79 coordinates: [ 0.337439040000000, 0.427487150000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 80 coordinates: [ 0.337439040000000, 0.927487150000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Pb # 81 coordinates: [ 0.000000000000000, 0.454950505000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 82 coordinates: [ 0.000000000000000, 0.954950505000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 83 coordinates: [ 0.000000000000000, 0.454950505000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 84 coordinates: [ 0.000000000000000, 0.954950505000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 85 coordinates: [ 0.000000000000000, 0.045049495000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 86 coordinates: [ 0.000000000000000, 0.545049495000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 87 coordinates: [ 0.000000000000000, 0.045049495000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 88 coordinates: [ 0.000000000000000, 0.545049495000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 89 coordinates: [ 0.500000000000000, 0.204950505000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 90 coordinates: [ 0.500000000000000, 0.704950505000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 91 coordinates: [ 0.500000000000000, 0.204950505000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 92 coordinates: [ 0.500000000000000, 0.704950505000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 93 coordinates: [ 0.500000000000000, 0.295049495000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 94 coordinates: [ 0.500000000000000, 0.795049495000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 95 coordinates: [ 0.500000000000000, 0.295049495000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 96 coordinates: [ 0.500000000000000, 0.795049495000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 85born_effective_charge:- # 1 (O) - [ -1.504303310000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.722219290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.725347160000000 ]- # 2 (O) - [ -1.504303310000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.722219290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.725347160000001 ]- # 3 (O) - [ -1.866707830000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.679851570000000, 0.325347890000000 ] - [ -0.000000000000000, 0.496859100000000, -2.683562740000000 ]- # 4 (O) - [ -1.866707830000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.679851570000000, -0.325347890000000 ] - [ 0.000000000000000, -0.496859100000000, -2.683562740000000 ]- # 5 (O) - [ -1.866707830000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.679851570000000, -0.325347890000000 ] - [ 0.000000000000000, -0.496859100000000, -2.683562740000000 ]- # 6 (O) - [ -1.866707830000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.679851570000000, 0.325347890000000 ] - [ -0.000000000000000, 0.496859100000000, -2.683562740000000 ]- # 7 (Cs) - [ 1.427636570000000, 0.179896880000000, 0.000000000000000 ] - [ 0.006567800000000, 1.526886680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.225126770000000 ]- # 8 (Cs) - [ 1.427636570000000, -0.179896880000000, 0.000000000000000 ] - [ -0.006567800000000, 1.526886680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.225126770000000 ]- # 9 (Cs) - [ 1.427636570000000, 0.179896880000000, 0.000000000000000 ] - [ 0.006567800000000, 1.526886680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.225126770000000 ]- # 10 (Cs) - [ 1.427636570000000, -0.179896880000000, 0.000000000000000 ] - [ -0.006567800000000, 1.526886680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.225126770000000 ]- # 11 (Pb) - [ 2.382445820000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.028149060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.642219110000000 ]- # 12 (Pb) - [ 2.382445820000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.028149060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.642219110000000 ]dielectric_constant: - [ 3.790007380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.985215370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.583530590000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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