# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f9c9178d-6926-4236-95cd-2c9a2b339617/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 CsSnI3 / P4/mbm (127) / materials id 616378](https://mdr.nims.go.jp/datasets/93b699c6-bd5c-4d87-9148-c8e7e52401b4) ## 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: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 8.564968360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.564968360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.143986249999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Sn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: I # 5 coordinates: [ 0.807917870000000, 0.692082130000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.692082130000000, 0.192082130000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.192082130000000, 0.307917870000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.307917870000000, 0.807917870000000, 0.500000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.116754663644782, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.116754663644782, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.162760780918089 ] # c*unit_cell: lattice: - [ 8.564968360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.564968360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.143986250000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.807917870000000, 0.692082130000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.692082130000000, 0.192082130000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.192082130000000, 0.307917870000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.307917870000000, 0.807917870000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 10supercell: lattice: - [ 17.129936720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.129936720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.431958750000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Sn # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.166666666666667 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.166666666666667 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.166666666666667 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.166666666666667 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.833333333333333 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.833333333333333 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.833333333333333 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.833333333333333 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 118.710000 reduced_to: 37 - symbol: I # 49 coordinates: [ 0.403958935000000, 0.346041065000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.903958935000000, 0.346041065000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.403958935000000, 0.846041065000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.903958935000000, 0.846041065000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.403958935000000, 0.346041065000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.903958935000000, 0.346041065000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.403958935000000, 0.846041065000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.903958935000000, 0.846041065000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.403958935000000, 0.346041065000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 58 coordinates: [ 0.903958935000000, 0.346041065000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 59 coordinates: [ 0.403958935000000, 0.846041065000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 60 coordinates: [ 0.903958935000000, 0.846041065000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 61 coordinates: [ 0.346041065000000, 0.096041065000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.846041065000000, 0.096041065000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.346041065000000, 0.596041065000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.846041065000000, 0.596041065000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.346041065000000, 0.096041065000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 66 coordinates: [ 0.846041065000000, 0.096041065000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 67 coordinates: [ 0.346041065000000, 0.596041065000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 68 coordinates: [ 0.846041065000000, 0.596041065000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 69 coordinates: [ 0.346041065000000, 0.096041065000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 70 coordinates: [ 0.846041065000000, 0.096041065000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 71 coordinates: [ 0.346041065000000, 0.596041065000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 72 coordinates: [ 0.846041065000000, 0.596041065000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 97 coordinates: [ 0.096041065000000, 0.153958935000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.596041065000000, 0.153958935000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.096041065000000, 0.653958935000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.596041065000000, 0.653958935000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.096041065000000, 0.153958935000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.596041065000000, 0.153958935000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.096041065000000, 0.653958935000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.596041065000000, 0.653958935000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.096041065000000, 0.153958935000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 106 coordinates: [ 0.596041065000000, 0.153958935000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 107 coordinates: [ 0.096041065000000, 0.653958935000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 108 coordinates: [ 0.596041065000000, 0.653958935000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 109 coordinates: [ 0.153958935000000, 0.403958935000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 109 - symbol: I # 110 coordinates: [ 0.653958935000000, 0.403958935000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 109 - symbol: I # 111 coordinates: [ 0.153958935000000, 0.903958935000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 109 - symbol: I # 112 coordinates: [ 0.653958935000000, 0.903958935000000, 0.166666666666667 ] mass: 126.904470 reduced_to: 109 - symbol: I # 113 coordinates: [ 0.153958935000000, 0.403958935000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 114 coordinates: [ 0.653958935000000, 0.403958935000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 115 coordinates: [ 0.153958935000000, 0.903958935000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 116 coordinates: [ 0.653958935000000, 0.903958935000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 117 coordinates: [ 0.153958935000000, 0.403958935000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 109 - symbol: I # 118 coordinates: [ 0.653958935000000, 0.403958935000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 109 - symbol: I # 119 coordinates: [ 0.153958935000000, 0.903958935000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 109 - symbol: I # 120 coordinates: [ 0.653958935000000, 0.903958935000000, 0.833333333333333 ] mass: 126.904470 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.571457270000000, -0.168034800000000, 0.000000000000000 ] - [ -0.168034800000000, 1.571457270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.868599140000000 ]- # 2 (Cs) - [ 1.571457270000000, 0.168034800000000, 0.000000000000000 ] - [ 0.168034800000000, 1.571457270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.868599140000000 ]- # 3 (Sn) - [ 5.645925850000000, -0.870565760000000, 0.000000000000000 ] - [ 0.870565760000000, 5.645925850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.490505450000000 ]- # 4 (Sn) - [ 5.645925850000000, 0.870565760000000, 0.000000000000000 ] - [ -0.870565760000000, 5.645925850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.490505450000000 ]- # 5 (I) - [ -3.349247260000000, -3.827444950000000, 0.000000000000000 ] - [ -3.827444950000000, -3.349247260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.724074570000000 ]- # 6 (I) - [ -3.349247260000000, 3.827444950000000, 0.000000000000000 ] - [ 3.827444950000000, -3.349247260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.724074570000000 ]- # 7 (I) - [ -0.518888590000000, 0.048292050000000, 0.000000000000000 ] - [ -0.048292040000000, -0.518888590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.910955440000000 ]- # 8 (I) - [ -0.518888590000000, -0.048292050000000, 0.000000000000000 ] - [ 0.048292040000000, -0.518888590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.910955440000000 ]- # 9 (I) - [ -3.349247260000000, -3.827444950000000, 0.000000000000000 ] - [ -3.827444950000000, -3.349247260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.724074570000000 ]- # 10 (I) - [ -3.349247260000000, 3.827444950000000, 0.000000000000000 ] - [ 3.827444950000000, -3.349247260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.724074570000000 ]dielectric_constant: - [ 12.378129690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 12.378129690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.054088160000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0031217100000000, 0.0040046800000000, 0.0000000000000000 ] - [ 0.0005669000000000, -0.0000475300000000, 0.0000000000000000 ] - [ 0.0000021000000000, -0.0000475700000000, 0.0000000000000000 ] - [ 0.0000004900000000, 0.0000122400000000, 0.0000000000000000 ] - [ -0.0002750900000000, 0.0001186700000000, -0.0000004300000000 ] - [ 0.0001319900000000, -0.0000299600000000, 0.0000001500000000 ] - [ -0.0000093500000000, -0.0000299500000000, -0.0000000900000000 ] - [ -0.0000030700000000, 0.0000101800000000, -0.0000000500000000 ] - [ -0.0002750900000000, 0.0001186700000000, 0.0000004300000000 ] - 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