# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/08d81550-cca0-458f-a513-b155bc9270eb/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 Cs3Ge4Au / Pmmn (59) / materials id 510341](https://mdr.nims.go.jp/datasets/b676d372-1ddf-48ae-a039-113e766de8be) ## 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: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 7.089173700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.918340770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.109846660000000 ] # c points: - symbol: Au # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.301899800000000 ] mass: 196.966569 - symbol: Au # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.698100200000000 ] mass: 196.966569 - symbol: Ge # 3 coordinates: [ 0.307773870000000, 0.000000000000000, 0.064571280000000 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.692226130000000, 0.000000000000000, 0.064571280000000 ] mass: 72.640000 - symbol: Ge # 5 coordinates: [ 0.807773870000000, 0.500000000000000, 0.935428720000000 ] mass: 72.640000 - symbol: Ge # 6 coordinates: [ 0.192226130000000, 0.500000000000000, 0.935428720000000 ] mass: 72.640000 - symbol: Ge # 7 coordinates: [ 0.000000000000000, 0.393897150000000, 0.665670660000000 ] mass: 72.640000 - symbol: Ge # 8 coordinates: [ 0.000000000000000, 0.606102850000000, 0.665670660000000 ] mass: 72.640000 - symbol: Ge # 9 coordinates: [ 0.500000000000000, 0.106102850000000, 0.334329340000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.500000000000000, 0.893897150000000, 0.334329340000000 ] mass: 72.640000 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.766102290000000, 0.156392560000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.000000000000000, 0.233897710000000, 0.156392560000000 ] mass: 132.905452 - symbol: Cs # 13 coordinates: [ 0.500000000000000, 0.733897710000000, 0.843607440000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.266102290000000, 0.843607440000000 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.566370200000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.433629800000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.141060163330460, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.077409321971308, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.163670228673137 ] # c*unit_cell: lattice: - [ 7.089173700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.918340770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.109846660000000 ] # c points: - symbol: Au # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.301899800000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.698100200000000 ] mass: 196.966569 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.307773870000000, 0.000000000000000, 0.064571280000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.692226130000000, 0.000000000000000, 0.064571280000000 ] mass: 72.640000 reduced_to: 4 - symbol: Ge # 5 coordinates: [ 0.807773870000000, 0.500000000000000, 0.935428720000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.192226130000000, 0.500000000000000, 0.935428720000000 ] mass: 72.640000 reduced_to: 6 - symbol: Ge # 7 coordinates: [ 0.000000000000000, 0.393897150000000, 0.665670660000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 8 coordinates: [ 0.000000000000000, 0.606102850000000, 0.665670660000000 ] mass: 72.640000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.500000000000000, 0.106102850000000, 0.334329340000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.500000000000000, 0.893897150000000, 0.334329340000000 ] mass: 72.640000 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.766102290000000, 0.156392560000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.000000000000000, 0.233897710000000, 0.156392560000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.500000000000000, 0.733897710000000, 0.843607440000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.266102290000000, 0.843607440000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.566370200000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.433629800000000 ] mass: 132.905452 reduced_to: 16supercell: lattice: - [ 14.178347400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.918340770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.329539980000000 ] # c points: - symbol: Au # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.100633266666667 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.100633266666667 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.433966600000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.433966600000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.767299933333333 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.767299933333333 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 7 coordinates: [ 0.250000000000000, 0.000000000000000, 0.232700066666667 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.232700066666667 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.566033400000000 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.566033400000000 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.899366733333333 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.899366733333333 ] mass: 196.966569 reduced_to: 7 - symbol: Ge # 13 coordinates: [ 0.153886935000000, 0.000000000000000, 0.021523760000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 14 coordinates: [ 0.653886935000000, 0.000000000000000, 0.021523760000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 15 coordinates: [ 0.153886935000000, 0.000000000000000, 0.354857093333333 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 16 coordinates: [ 0.653886935000000, 0.000000000000000, 0.354857093333333 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 17 coordinates: [ 0.153886935000000, 0.000000000000000, 0.688190426666667 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 18 coordinates: [ 0.653886935000000, 0.000000000000000, 0.688190426666667 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 19 coordinates: [ 0.346113065000000, 0.000000000000000, 0.021523760000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.846113065000000, 0.000000000000000, 0.021523760000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 21 coordinates: [ 0.346113065000000, 0.000000000000000, 0.354857093333333 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 22 coordinates: [ 0.846113065000000, 0.000000000000000, 0.354857093333333 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 23 coordinates: [ 0.346113065000000, 0.000000000000000, 0.688190426666667 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 24 coordinates: [ 0.846113065000000, 0.000000000000000, 0.688190426666667 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 25 coordinates: [ 0.403886935000000, 0.500000000000000, 0.311809573333333 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.903886935000000, 0.500000000000000, 0.311809573333333 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 27 coordinates: [ 0.403886935000000, 0.500000000000000, 0.645142906666667 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 28 coordinates: [ 0.903886935000000, 0.500000000000000, 0.645142906666667 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 29 coordinates: [ 0.403886935000000, 0.500000000000000, 0.978476240000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 30 coordinates: [ 0.903886935000000, 0.500000000000000, 0.978476240000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 31 coordinates: [ 0.096113065000000, 0.500000000000000, 0.311809573333333 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 32 coordinates: [ 0.596113065000000, 0.500000000000000, 0.311809573333333 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 33 coordinates: [ 0.096113065000000, 0.500000000000000, 0.645142906666667 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 34 coordinates: [ 0.596113065000000, 0.500000000000000, 0.645142906666667 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 35 coordinates: [ 0.096113065000000, 0.500000000000000, 0.978476240000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 36 coordinates: [ 0.596113065000000, 0.500000000000000, 0.978476240000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 37 coordinates: [ 0.000000000000000, 0.393897150000000, 0.221890220000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.500000000000000, 0.393897150000000, 0.221890220000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 39 coordinates: [ 0.000000000000000, 0.393897150000000, 0.555223553333333 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 40 coordinates: [ 0.500000000000000, 0.393897150000000, 0.555223553333333 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 41 coordinates: [ 0.000000000000000, 0.393897150000000, 0.888556886666667 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 42 coordinates: [ 0.500000000000000, 0.393897150000000, 0.888556886666667 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 43 coordinates: [ 0.000000000000000, 0.606102850000000, 0.221890220000000 ] mass: 72.640000 reduced_to: 43 - symbol: Ge # 44 coordinates: [ 0.500000000000000, 0.606102850000000, 0.221890220000000 ] mass: 72.640000 reduced_to: 43 - symbol: Ge # 45 coordinates: [ 0.000000000000000, 0.606102850000000, 0.555223553333333 ] mass: 72.640000 reduced_to: 43 - symbol: Ge # 46 coordinates: [ 0.500000000000000, 0.606102850000000, 0.555223553333333 ] mass: 72.640000 reduced_to: 43 - symbol: Ge # 47 coordinates: [ 0.000000000000000, 0.606102850000000, 0.888556886666667 ] mass: 72.640000 reduced_to: 43 - symbol: Ge # 48 coordinates: [ 0.500000000000000, 0.606102850000000, 0.888556886666667 ] mass: 72.640000 reduced_to: 43 - symbol: Ge # 49 coordinates: [ 0.250000000000000, 0.106102850000000, 0.111443113333333 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 50 coordinates: [ 0.750000000000000, 0.106102850000000, 0.111443113333333 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 51 coordinates: [ 0.250000000000000, 0.106102850000000, 0.444776446666667 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 52 coordinates: [ 0.750000000000000, 0.106102850000000, 0.444776446666667 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 53 coordinates: [ 0.250000000000000, 0.106102850000000, 0.778109780000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 54 coordinates: [ 0.750000000000000, 0.106102850000000, 0.778109780000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 55 coordinates: [ 0.250000000000000, 0.893897150000000, 0.111443113333333 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 56 coordinates: [ 0.750000000000000, 0.893897150000000, 0.111443113333333 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 57 coordinates: [ 0.250000000000000, 0.893897150000000, 0.444776446666667 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 58 coordinates: [ 0.750000000000000, 0.893897150000000, 0.444776446666667 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 59 coordinates: [ 0.250000000000000, 0.893897150000000, 0.778109780000000 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 60 coordinates: [ 0.750000000000000, 0.893897150000000, 0.778109780000000 ] mass: 72.640000 reduced_to: 55 - symbol: Cs # 61 coordinates: [ 0.000000000000000, 0.766102290000000, 0.052130853333333 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 62 coordinates: [ 0.500000000000000, 0.766102290000000, 0.052130853333333 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 63 coordinates: [ 0.000000000000000, 0.766102290000000, 0.385464186666667 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 64 coordinates: [ 0.500000000000000, 0.766102290000000, 0.385464186666667 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 65 coordinates: [ 0.000000000000000, 0.766102290000000, 0.718797520000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 66 coordinates: [ 0.500000000000000, 0.766102290000000, 0.718797520000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 67 coordinates: [ 0.000000000000000, 0.233897710000000, 0.052130853333333 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 68 coordinates: [ 0.500000000000000, 0.233897710000000, 0.052130853333333 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 69 coordinates: [ 0.000000000000000, 0.233897710000000, 0.385464186666667 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 70 coordinates: [ 0.500000000000000, 0.233897710000000, 0.385464186666667 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 71 coordinates: [ 0.000000000000000, 0.233897710000000, 0.718797520000000 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 72 coordinates: [ 0.500000000000000, 0.233897710000000, 0.718797520000000 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 73 coordinates: [ 0.250000000000000, 0.733897710000000, 0.281202480000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.750000000000000, 0.733897710000000, 0.281202480000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.250000000000000, 0.733897710000000, 0.614535813333333 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.750000000000000, 0.733897710000000, 0.614535813333333 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.250000000000000, 0.733897710000000, 0.947869146666667 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 78 coordinates: [ 0.750000000000000, 0.733897710000000, 0.947869146666667 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 79 coordinates: [ 0.250000000000000, 0.266102290000000, 0.281202480000000 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 80 coordinates: [ 0.750000000000000, 0.266102290000000, 0.281202480000000 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 81 coordinates: [ 0.250000000000000, 0.266102290000000, 0.614535813333333 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 82 coordinates: [ 0.750000000000000, 0.266102290000000, 0.614535813333333 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 83 coordinates: [ 0.250000000000000, 0.266102290000000, 0.947869146666667 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 84 coordinates: [ 0.750000000000000, 0.266102290000000, 0.947869146666667 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.188790066666667 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.188790066666667 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 87 coordinates: [ 0.000000000000000, 0.000000000000000, 0.522123400000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 88 coordinates: [ 0.500000000000000, 0.000000000000000, 0.522123400000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.855456733333333 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.855456733333333 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.144543266666667 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.144543266666667 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 93 coordinates: [ 0.250000000000000, 0.500000000000000, 0.477876600000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 94 coordinates: [ 0.750000000000000, 0.500000000000000, 0.477876600000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.811209933333333 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.811209933333333 ] mass: 132.905452 reduced_to: 91born_effective_charge:- # 1 (Au) - [ -0.607571980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.757233580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.894424780000000 ]- # 2 (Au) - [ -0.607571980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.757233580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.894424780000000 ]- # 3 (Ge) - [ -1.030038270000000, 0.000000000000000, 0.217008530000000 ] - [ 0.000000000000000, -0.674806880000000, 0.000000000000000 ] - [ -0.144581710000000, 0.000000000000000, -1.356405880000000 ]- # 4 (Ge) - [ -1.030038270000000, 0.000000000000000, -0.217008530000000 ] - [ 0.000000000000000, -0.674806880000000, 0.000000000000000 ] - [ 0.144581710000000, 0.000000000000000, -1.356405880000000 ]- # 5 (Ge) - [ -1.030038270000000, 0.000000000000000, -0.217008530000000 ] - [ 0.000000000000000, -0.674806880000000, 0.000000000000000 ] - [ 0.144581710000000, 0.000000000000000, -1.356405880000000 ]- # 6 (Ge) - [ -1.030038270000000, 0.000000000000000, 0.217008530000000 ] - [ 0.000000000000000, -0.674806880000000, 0.000000000000000 ] - [ -0.144581710000000, 0.000000000000000, -1.356405880000000 ]- # 7 (Ge) - [ -0.747014890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.010629040000000, 0.077901530000000 ] - [ 0.000000000000000, -0.371811570000000, -1.231582720000000 ]- # 8 (Ge) - [ -0.747014890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.010629040000000, -0.077901530000000 ] - [ 0.000000000000000, 0.371811570000000, -1.231582720000000 ]- # 9 (Ge) - [ -0.747014890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.010629040000000, 0.077901530000000 ] - [ 0.000000000000000, -0.371811570000000, -1.231582720000000 ]- # 10 (Ge) - [ -0.747014890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.010629040000000, -0.077901530000000 ] - [ 0.000000000000000, 0.371811570000000, -1.231582720000000 ]- # 11 (Cs) - [ 0.993487980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.601662460000000, 0.092845980000000 ] - [ 0.000000000000000, 0.144030280000000, 0.830044450000000 ]- # 12 (Cs) - [ 0.993487980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.601662460000000, -0.092845980000000 ] - [ 0.000000000000000, -0.144030280000000, 0.830044450000000 ]- # 13 (Cs) - [ 0.993487980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.601662460000000, 0.092845980000000 ] - [ 0.000000000000000, 0.144030280000000, 0.830044450000000 ]- # 14 (Cs) - [ 0.993487980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.601662460000000, -0.092845980000000 ] - [ 0.000000000000000, -0.144030280000000, 0.830044450000000 ]- # 15 (Cs) - [ 2.174702330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.924780500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.621463520000000 ]- # 16 (Cs) - [ 2.174702330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.924780500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.621463520000000 ]dielectric_constant: - [ 7.952624020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.359234890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 20.544926069999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0306274700000000, 0.0000000000000000, 0.0025856700000000 ] - [ 0.0007796800000000, 0.0000000000000000, 0.0022538800000000 ] - [ 0.0014824000000000, 0.0000000000000000, 0.0022495300000000 ] - [ -0.0000074100000000, 0.0000000000000000, 0.0022522000000000 ] - [ 0.0014818600000000, 0.0000000000000000, 0.0022570700000000 ] - [ -0.0000076500000000, 0.0000000000000000, 0.0022518100000000 ] - [ 0.0000081100000000, 0.0000000000000000, -0.0022632400000000 ] - [ 0.0000078000000000, 0.0000000000000000, -0.0022381000000000 ] - [ 0.0000051700000000, 0.0000000000000000, -0.0022639200000000 ] - [ 0.0000049300000000, 0.0000000000000000, -0.0022374900000000 ] - 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