# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/14eb0b31-c206-4d05-98ab-9cb4b3387f0d/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 CsPbCl3 / R32 (155) / materials id 675022](https://mdr.nims.go.jp/datasets/547d9e1a-bad6-48fb-bfef-980f99704a04) ## 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: "R32" number: 155 Hall_symbol: "R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.967031900000003, 2.290366933333331, 3.238845566666663 ] # a - [ -3.967031899999996, 2.290366933333331, 3.238845566666663 ] # b - [ 0.000000000000004, -4.580733866666669, 3.238845566666663 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 132.905452 - symbol: Pb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.000013380000000, 0.999986630000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.000013380000000, 0.999986630000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.999986630000000, 0.500000000000000, 0.000013380000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.126038815064734, 0.072768543870001, 0.102917328558024 ] # a* - [ -0.126038815064734, 0.072768543870001, 0.102917328558024 ] # b* - [ -0.000000000000000, -0.145537087740002, 0.102917328558024 ] # c*unit_cell: lattice: - [ 7.934063800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.967031900000000, 6.871100800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.716536700000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 4 - symbol: Cl # 7 coordinates: [ 0.333333330000000, 0.166680040000000, 0.166666670000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.833346710000000, 0.666666670000000, 0.166666670000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.833319960000000, 0.166653290000000, 0.166666670000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.000000000000000, 0.500013380000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 11 coordinates: [ 0.500013380000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 12 coordinates: [ 0.499986620000000, 0.499986620000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.666666670000000, 0.833346710000000, 0.833333330000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 14 coordinates: [ 0.166680040000000, 0.333333330000000, 0.833333330000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 15 coordinates: [ 0.166653290000000, 0.833319960000000, 0.833333330000000 ] mass: 35.453000 reduced_to: 9supercell: lattice: - [ 15.868127599999999, 0.000000000000000, 0.000000000000000 ] # a - [ -7.934063800000000, 13.742201600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.433073400000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.083333335000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.083333335000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.083333335000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.083333335000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.583333335000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.583333335000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.583333335000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.583333335000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.416666665000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.416666665000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.416666665000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.416666665000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.916666665000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.916666665000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.916666665000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.916666665000000 ] mass: 132.905452 reduced_to: 1 - symbol: Pb # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.166666665000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.166666665000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.166666665000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.166666665000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.666666665000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.666666665000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.666666665000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.666666665000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.333333335000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.333333335000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.333333335000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.333333335000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.833333335000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.833333335000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.833333335000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.833333335000000 ] mass: 207.200000 reduced_to: 25 - symbol: Cl # 49 coordinates: [ 0.166666665000000, 0.083340020000000, 0.083333335000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.666666665000000, 0.083340020000000, 0.083333335000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.166666665000000, 0.583340020000000, 0.083333335000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.666666665000000, 0.583340020000000, 0.083333335000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.166666665000000, 0.083340020000000, 0.583333335000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.666666665000000, 0.083340020000000, 0.583333335000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.166666665000000, 0.583340020000000, 0.583333335000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.666666665000000, 0.583340020000000, 0.583333335000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.416673355000000, 0.333333335000000, 0.083333335000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.916673355000000, 0.333333335000000, 0.083333335000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.416673355000000, 0.833333335000000, 0.083333335000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.916673355000000, 0.833333335000000, 0.083333335000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.416673355000000, 0.333333335000000, 0.583333335000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 62 coordinates: [ 0.916673355000000, 0.333333335000000, 0.583333335000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 63 coordinates: [ 0.416673355000000, 0.833333335000000, 0.583333335000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 64 coordinates: [ 0.916673355000000, 0.833333335000000, 0.583333335000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 65 coordinates: [ 0.416659980000000, 0.083326645000000, 0.083333335000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.916659980000000, 0.083326645000000, 0.083333335000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.416659980000000, 0.583326645000000, 0.083333335000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.916659980000000, 0.583326645000000, 0.083333335000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.416659980000000, 0.083326645000000, 0.583333335000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 70 coordinates: [ 0.916659980000000, 0.083326645000000, 0.583333335000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 71 coordinates: [ 0.416659980000000, 0.583326645000000, 0.583333335000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 72 coordinates: [ 0.916659980000000, 0.583326645000000, 0.583333335000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 73 coordinates: [ 0.000000000000000, 0.250006690000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 74 coordinates: [ 0.500000000000000, 0.250006690000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 75 coordinates: [ 0.000000000000000, 0.750006690000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 76 coordinates: [ 0.500000000000000, 0.750006690000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 77 coordinates: [ 0.000000000000000, 0.250006690000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 78 coordinates: [ 0.500000000000000, 0.250006690000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 79 coordinates: [ 0.000000000000000, 0.750006690000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 80 coordinates: [ 0.500000000000000, 0.750006690000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 81 coordinates: [ 0.250006690000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 82 coordinates: [ 0.750006690000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 83 coordinates: [ 0.250006690000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 84 coordinates: [ 0.750006690000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 85 coordinates: [ 0.250006690000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 86 coordinates: [ 0.750006690000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 87 coordinates: [ 0.250006690000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 88 coordinates: [ 0.750006690000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 89 coordinates: [ 0.249993310000000, 0.249993310000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 90 coordinates: [ 0.749993310000000, 0.249993310000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 91 coordinates: [ 0.249993310000000, 0.749993310000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 92 coordinates: [ 0.749993310000000, 0.749993310000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 93 coordinates: [ 0.249993310000000, 0.249993310000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 94 coordinates: [ 0.749993310000000, 0.249993310000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 95 coordinates: [ 0.249993310000000, 0.749993310000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 96 coordinates: [ 0.749993310000000, 0.749993310000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 97 coordinates: [ 0.333333335000000, 0.416673355000000, 0.416666665000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 98 coordinates: [ 0.833333335000000, 0.416673355000000, 0.416666665000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 99 coordinates: [ 0.333333335000000, 0.916673355000000, 0.416666665000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 100 coordinates: [ 0.833333335000000, 0.916673355000000, 0.416666665000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 101 coordinates: [ 0.333333335000000, 0.416673355000000, 0.916666665000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 102 coordinates: [ 0.833333335000000, 0.416673355000000, 0.916666665000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 103 coordinates: [ 0.333333335000000, 0.916673355000000, 0.916666665000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 104 coordinates: [ 0.833333335000000, 0.916673355000000, 0.916666665000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 105 coordinates: [ 0.083340020000000, 0.166666665000000, 0.416666665000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 106 coordinates: [ 0.583340020000000, 0.166666665000000, 0.416666665000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 107 coordinates: [ 0.083340020000000, 0.666666665000000, 0.416666665000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 108 coordinates: [ 0.583340020000000, 0.666666665000000, 0.416666665000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 109 coordinates: [ 0.083340020000000, 0.166666665000000, 0.916666665000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 110 coordinates: [ 0.583340020000000, 0.166666665000000, 0.916666665000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 111 coordinates: [ 0.083340020000000, 0.666666665000000, 0.916666665000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 112 coordinates: [ 0.583340020000000, 0.666666665000000, 0.916666665000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 113 coordinates: [ 0.083326645000000, 0.416659980000000, 0.416666665000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 114 coordinates: [ 0.583326645000000, 0.416659980000000, 0.416666665000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 115 coordinates: [ 0.083326645000000, 0.916659980000000, 0.416666665000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 116 coordinates: [ 0.583326645000000, 0.916659980000000, 0.416666665000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 117 coordinates: [ 0.083326645000000, 0.416659980000000, 0.916666665000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 118 coordinates: [ 0.583326645000000, 0.416659980000000, 0.916666665000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 119 coordinates: [ 0.083326645000000, 0.916659980000000, 0.916666665000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 120 coordinates: [ 0.583326645000000, 0.916659980000000, 0.916666665000000 ] mass: 35.453000 reduced_to: 65born_effective_charge:- # 1 (Cs) - [ 1.327859130000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.327859130000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.323442200000000 ]- # 2 (Pb) - [ 3.903202110000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.903202110000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.903368640000001 ]- # 3 (Cl) - [ -2.290387750000000, -0.946913350000000, -1.344285670000000 ] - [ -0.946913350000000, -1.196986400000000, -0.776123690000000 ] - [ -1.329786910000000, -0.767752830000000, -1.742270280000000 ]- # 4 (Cl) - [ -0.650285721217374, 0.000000001350626, 0.000000003572560 ] - [ 0.000000003017177, -2.837088428782625, 1.552247386187857 ] - [ -0.000000000192497, 1.535505659666589, -1.742270280000000 ]- # 5 (Cl) - [ -2.290387753782624, 0.946913346149549, 1.344285666427440 ] - [ 0.946913349482647, -1.196986396217373, -0.776123696187856 ] - [ 1.329786910192498, -0.767752829666589, -1.742270280000003 ]dielectric_constant: - [ 4.251746490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.251746500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.216975790000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007975600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008058900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000972300000000, -0.0004086500000000, -0.0000822700000000 ] - [ 0.0000972300000000, 0.0004086500000000, 0.0000822700000000 ] - 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