# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f1572306-9388-49c1-8f8b-294396813212/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 K3SnIrCl8 / Pmn2_1 (31) / materials id 568970](https://mdr.nims.go.jp/datasets/ec250fd7-6cf9-49d8-8712-1a3ea7bfe05d) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.428973500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.616699700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.855667850000000 ] # c points: - symbol: K # 1 coordinates: [ 0.242339840000000, 0.374600030000000, 0.936207670000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.257660160000000, 0.625399970000000, 0.436207670000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.757660160000000, 0.374600030000000, 0.936207670000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.869249440000000, 0.000727380000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.500000000000000, 0.130750560000000, 0.500727380000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.742339840000000, 0.625399970000000, 0.436207670000000 ] mass: 39.098300 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.094952780000000, 0.519001980000000 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.905047220000000, 0.019001980000000 ] mass: 118.710000 - symbol: Ir # 9 coordinates: [ 0.500000000000000, 0.689190540000000, 0.841644500000000 ] mass: 192.217000 - symbol: Ir # 10 coordinates: [ 0.000000000000000, 0.310809460000000, 0.341644500000000 ] mass: 192.217000 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.810837020000000, 0.583295670000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.690727700000000, 0.935516880000000, 0.217268690000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.190727700000000, 0.064483120000000, 0.717268690000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.000000000000000, 0.526273080000000, 0.183400090000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.473726920000000, 0.683400090000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.749755560000000, 0.686874920000000, 0.837608450000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.189162980000000, 0.083295670000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.500000000000000, 0.563153980000000, 0.100362960000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.809272300000000, 0.064483120000000, 0.717268690000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.000000000000000, 0.856288890000000, 0.420597820000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.309272300000000, 0.935516880000000, 0.217268690000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.436846020000000, 0.600362960000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.500000000000000, 0.143711110000000, 0.920597820000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.250244440000000, 0.686874920000000, 0.837608450000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.750244440000000, 0.313125080000000, 0.337608450000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.249755560000000, 0.313125080000000, 0.337608450000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.106056083411413, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.103985777989927, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.127296624436584 ] # c*unit_cell: lattice: - [ 9.428973500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.616699700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.855667850000000 ] # c points: - symbol: K # 1 coordinates: [ 0.242339840000000, 0.374600030000000, 0.936207670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.257660160000000, 0.625399970000000, 0.436207670000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.757660160000000, 0.374600030000000, 0.936207670000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.869249440000000, 0.000727380000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.500000000000000, 0.130750560000000, 0.500727380000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.742339840000000, 0.625399970000000, 0.436207670000000 ] mass: 39.098300 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.094952780000000, 0.519001980000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.905047220000000, 0.019001980000000 ] mass: 118.710000 reduced_to: 8 - symbol: Ir # 9 coordinates: [ 0.500000000000000, 0.689190540000000, 0.841644500000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 10 coordinates: [ 0.000000000000000, 0.310809460000000, 0.341644500000000 ] mass: 192.217000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.810837020000000, 0.583295670000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.690727700000000, 0.935516880000000, 0.217268690000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.190727700000000, 0.064483120000000, 0.717268690000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.000000000000000, 0.526273080000000, 0.183400090000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.473726920000000, 0.683400090000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.749755560000000, 0.686874920000000, 0.837608450000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.189162980000000, 0.083295670000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.500000000000000, 0.563153980000000, 0.100362960000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.809272300000000, 0.064483120000000, 0.717268690000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.000000000000000, 0.856288890000000, 0.420597820000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.309272300000000, 0.935516880000000, 0.217268690000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.436846020000000, 0.600362960000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.500000000000000, 0.143711110000000, 0.920597820000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.250244440000000, 0.686874920000000, 0.837608450000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.750244440000000, 0.313125080000000, 0.337608450000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.249755560000000, 0.313125080000000, 0.337608450000000 ] mass: 35.453000 reduced_to: 26supercell: lattice: - [ 18.857946999999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.616699700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.711335699999999 ] # c points: - symbol: K # 1 coordinates: [ 0.121169920000000, 0.374600030000000, 0.468103835000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.621169920000000, 0.374600030000000, 0.468103835000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.121169920000000, 0.374600030000000, 0.968103835000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.621169920000000, 0.374600030000000, 0.968103835000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.128830080000000, 0.625399970000000, 0.218103835000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.628830080000000, 0.625399970000000, 0.218103835000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.128830080000000, 0.625399970000000, 0.718103835000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.628830080000000, 0.625399970000000, 0.718103835000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.378830080000000, 0.374600030000000, 0.468103835000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.878830080000000, 0.374600030000000, 0.468103835000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.378830080000000, 0.374600030000000, 0.968103835000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.878830080000000, 0.374600030000000, 0.968103835000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.869249440000000, 0.000363690000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.500000000000000, 0.869249440000000, 0.000363690000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.000000000000000, 0.869249440000000, 0.500363690000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.500000000000000, 0.869249440000000, 0.500363690000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.250000000000000, 0.130750560000000, 0.250363690000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.750000000000000, 0.130750560000000, 0.250363690000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.250000000000000, 0.130750560000000, 0.750363690000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.750000000000000, 0.130750560000000, 0.750363690000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.371169920000000, 0.625399970000000, 0.218103835000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.871169920000000, 0.625399970000000, 0.218103835000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.371169920000000, 0.625399970000000, 0.718103835000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 24 coordinates: [ 0.871169920000000, 0.625399970000000, 0.718103835000000 ] mass: 39.098300 reduced_to: 21 - symbol: Sn # 25 coordinates: [ 0.000000000000000, 0.094952780000000, 0.259500990000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.500000000000000, 0.094952780000000, 0.259500990000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 27 coordinates: [ 0.000000000000000, 0.094952780000000, 0.759500990000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 28 coordinates: [ 0.500000000000000, 0.094952780000000, 0.759500990000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 29 coordinates: [ 0.250000000000000, 0.905047220000000, 0.009500990000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 30 coordinates: [ 0.750000000000000, 0.905047220000000, 0.009500990000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 31 coordinates: [ 0.250000000000000, 0.905047220000000, 0.509500990000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 32 coordinates: [ 0.750000000000000, 0.905047220000000, 0.509500990000000 ] mass: 118.710000 reduced_to: 29 - symbol: Ir # 33 coordinates: [ 0.250000000000000, 0.689190540000000, 0.420822250000000 ] mass: 192.217000 reduced_to: 33 - symbol: Ir # 34 coordinates: [ 0.750000000000000, 0.689190540000000, 0.420822250000000 ] mass: 192.217000 reduced_to: 33 - symbol: Ir # 35 coordinates: [ 0.250000000000000, 0.689190540000000, 0.920822250000000 ] mass: 192.217000 reduced_to: 33 - symbol: Ir # 36 coordinates: [ 0.750000000000000, 0.689190540000000, 0.920822250000000 ] mass: 192.217000 reduced_to: 33 - symbol: Ir # 37 coordinates: [ 0.000000000000000, 0.310809460000000, 0.170822250000000 ] mass: 192.217000 reduced_to: 37 - symbol: Ir # 38 coordinates: [ 0.500000000000000, 0.310809460000000, 0.170822250000000 ] mass: 192.217000 reduced_to: 37 - symbol: Ir # 39 coordinates: [ 0.000000000000000, 0.310809460000000, 0.670822250000000 ] mass: 192.217000 reduced_to: 37 - symbol: Ir # 40 coordinates: [ 0.500000000000000, 0.310809460000000, 0.670822250000000 ] mass: 192.217000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.250000000000000, 0.810837020000000, 0.291647835000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.750000000000000, 0.810837020000000, 0.291647835000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.250000000000000, 0.810837020000000, 0.791647835000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.750000000000000, 0.810837020000000, 0.791647835000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.345363850000000, 0.935516880000000, 0.108634345000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.845363850000000, 0.935516880000000, 0.108634345000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.345363850000000, 0.935516880000000, 0.608634345000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.845363850000000, 0.935516880000000, 0.608634345000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.095363850000000, 0.064483120000000, 0.358634345000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.595363850000000, 0.064483120000000, 0.358634345000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.095363850000000, 0.064483120000000, 0.858634345000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.595363850000000, 0.064483120000000, 0.858634345000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.000000000000000, 0.526273080000000, 0.091700045000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.500000000000000, 0.526273080000000, 0.091700045000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.000000000000000, 0.526273080000000, 0.591700045000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.500000000000000, 0.526273080000000, 0.591700045000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.250000000000000, 0.473726920000000, 0.341700045000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.750000000000000, 0.473726920000000, 0.341700045000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.250000000000000, 0.473726920000000, 0.841700045000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.750000000000000, 0.473726920000000, 0.841700045000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.374877780000000, 0.686874920000000, 0.418804225000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.874877780000000, 0.686874920000000, 0.418804225000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.374877780000000, 0.686874920000000, 0.918804225000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.874877780000000, 0.686874920000000, 0.918804225000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.000000000000000, 0.189162980000000, 0.041647835000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.500000000000000, 0.189162980000000, 0.041647835000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.000000000000000, 0.189162980000000, 0.541647835000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.500000000000000, 0.189162980000000, 0.541647835000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.250000000000000, 0.563153980000000, 0.050181480000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.750000000000000, 0.563153980000000, 0.050181480000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.250000000000000, 0.563153980000000, 0.550181480000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.750000000000000, 0.563153980000000, 0.550181480000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.404636150000000, 0.064483120000000, 0.358634345000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.904636150000000, 0.064483120000000, 0.358634345000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.404636150000000, 0.064483120000000, 0.858634345000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.904636150000000, 0.064483120000000, 0.858634345000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.000000000000000, 0.856288890000000, 0.210298910000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.500000000000000, 0.856288890000000, 0.210298910000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.000000000000000, 0.856288890000000, 0.710298910000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.500000000000000, 0.856288890000000, 0.710298910000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.154636150000000, 0.935516880000000, 0.108634345000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.654636150000000, 0.935516880000000, 0.108634345000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.154636150000000, 0.935516880000000, 0.608634345000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.654636150000000, 0.935516880000000, 0.608634345000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.000000000000000, 0.436846020000000, 0.300181480000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.500000000000000, 0.436846020000000, 0.300181480000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.000000000000000, 0.436846020000000, 0.800181480000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.500000000000000, 0.436846020000000, 0.800181480000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.250000000000000, 0.143711110000000, 0.460298910000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.750000000000000, 0.143711110000000, 0.460298910000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.250000000000000, 0.143711110000000, 0.960298910000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.750000000000000, 0.143711110000000, 0.960298910000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.125122220000000, 0.686874920000000, 0.418804225000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.625122220000000, 0.686874920000000, 0.418804225000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.125122220000000, 0.686874920000000, 0.918804225000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.625122220000000, 0.686874920000000, 0.918804225000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 97 coordinates: [ 0.375122220000000, 0.313125080000000, 0.168804225000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.875122220000000, 0.313125080000000, 0.168804225000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.375122220000000, 0.313125080000000, 0.668804225000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.875122220000000, 0.313125080000000, 0.668804225000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.124877780000000, 0.313125080000000, 0.168804225000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 102 coordinates: [ 0.624877780000000, 0.313125080000000, 0.168804225000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 103 coordinates: [ 0.124877780000000, 0.313125080000000, 0.668804225000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 104 coordinates: [ 0.624877780000000, 0.313125080000000, 0.668804225000000 ] mass: 35.453000 reduced_to: 101born_effective_charge:- # 1 (K) - [ 1.196180390000000, 0.239577530000000, -0.154006850000000 ] - [ 0.205803030000000, 1.251731570000000, -0.114486750000000 ] - [ -0.140776010000000, -0.016892830000000, 1.248771300000000 ]- # 2 (K) - [ 1.196180390000000, 0.239577530000000, 0.154006850000000 ] - [ 0.205803030000000, 1.251731570000000, 0.114486750000000 ] - [ 0.140776010000000, 0.016892830000000, 1.248771300000000 ]- # 3 (K) - [ 1.196180390000000, -0.239577530000000, 0.154006850000000 ] - [ -0.205803030000000, 1.251731570000000, -0.114486750000000 ] - [ 0.140776010000000, -0.016892830000000, 1.248771300000000 ]- # 4 (K) - [ 1.440479170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.384575000000000, -0.041848090000000 ] - [ 0.000000000000000, -0.062338980000000, 1.250603400000000 ]- # 5 (K) - [ 1.440479170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.384575000000000, 0.041848090000000 ] - [ 0.000000000000000, 0.062338980000000, 1.250603400000000 ]- # 6 (K) - [ 1.196180390000000, -0.239577530000000, -0.154006850000000 ] - [ -0.205803030000000, 1.251731570000000, 0.114486750000000 ] - [ -0.140776010000000, 0.016892830000000, 1.248771300000000 ]- # 7 (Sn) - [ 2.840687190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.070159400000000, -0.108464590000000 ] - [ 0.000000000000000, 0.040952050000000, 2.991253740000000 ]- # 8 (Sn) - [ 2.840687190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.070159400000000, 0.108464590000000 ] - [ 0.000000000000000, -0.040952050000000, 2.991253740000000 ]- # 9 (Ir) - [ 0.539998330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.559392390000000, 0.286550810000000 ] - [ 0.000000000000000, 0.004752830000000, 0.646734290000000 ]- # 10 (Ir) - [ 0.539998330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.559392390000000, -0.286550810000000 ] - [ 0.000000000000000, -0.004752830000000, 0.646734290000000 ]- # 11 (Cl) - [ -0.382053980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.676990930000000, 0.404657050000000 ] - [ 0.000000000000000, 0.388015320000000, -1.069887270000000 ]- # 12 (Cl) - [ -1.199571940000000, -0.094649240000000, -0.512971870000000 ] - [ -0.303384930000000, -0.692009070000000, -0.380064990000000 ] - [ -0.588548480000000, -0.173563760000000, -1.301791000000000 ]- # 13 (Cl) - [ -1.199571940000000, 0.094649240000000, -0.512971870000000 ] - [ 0.303384930000000, -0.692009070000000, 0.380064990000000 ] - [ -0.588548480000000, 0.173563760000000, -1.301791000000000 ]- # 14 (Cl) - [ -0.501912730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.863670700000000, 0.678040790000000 ] - [ 0.000000000000000, 0.737391060000000, -0.926450650000000 ]- # 15 (Cl) - [ -0.501912730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.863670700000000, -0.678040790000000 ] - [ 0.000000000000000, -0.737391060000000, -0.926450650000000 ]- # 16 (Cl) - [ -1.361929890000000, 0.021705770000000, 0.011580550000000 ] - [ -0.046900920000000, -0.447780810000000, -0.001827250000000 ] - [ -0.039863870000000, 0.009304100000000, -0.421140800000000 ]- # 17 (Cl) - [ -0.382053980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.676990930000000, -0.404657050000000 ] - [ 0.000000000000000, -0.388015320000000, -1.069887270000000 ]- # 18 (Cl) - [ -0.437338590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.667108850000000, 0.253138770000000 ] - [ 0.000000000000000, 0.467832340000000, -1.168790670000000 ]- # 19 (Cl) - [ -1.199571940000000, -0.094649240000000, 0.512971870000000 ] - [ -0.303384930000000, -0.692009070000000, 0.380064990000000 ] - [ 0.588548480000000, 0.173563760000000, -1.301791000000000 ]- # 20 (Cl) - [ -0.769216490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.030239720000000, -0.390905890000000 ] - [ 0.000000000000000, -0.116547760000000, -0.775141820000000 ]- # 21 (Cl) - [ -1.199571940000000, 0.094649240000000, 0.512971870000000 ] - [ 0.303384930000000, -0.692009070000000, -0.380064990000000 ] - [ 0.588548480000000, -0.173563760000000, -1.301791000000000 ]- # 22 (Cl) - [ -0.437338590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.667108850000000, -0.253138770000000 ] - [ 0.000000000000000, -0.467832340000000, -1.168790670000000 ]- # 23 (Cl) - [ -0.769216490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.030239720000000, 0.390905890000000 ] - [ 0.000000000000000, 0.116547760000000, -0.775141820000000 ]- # 24 (Cl) - [ -1.361929890000000, -0.021705770000000, -0.011580550000000 ] - [ 0.046900920000000, -0.447780810000000, -0.001827250000000 ] - [ 0.039863870000000, 0.009304100000000, -0.421140800000000 ]- # 25 (Cl) - [ -1.361929890000000, 0.021705770000000, -0.011580550000000 ] - [ -0.046900920000000, -0.447780810000000, 0.001827250000000 ] - [ 0.039863870000000, -0.009304100000000, -0.421140800000000 ]- # 26 (Cl) - [ -1.361929890000000, -0.021705770000000, 0.011580550000000 ] - [ 0.046900920000000, -0.447780810000000, 0.001827250000000 ] - [ -0.039863870000000, -0.009304100000000, -0.421140800000000 ]dielectric_constant: - [ 3.110258910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.468357390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.246203760000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0151715400000000, -0.0030747500000000, 0.0039316100000000 ] - [ 0.0005044400000000, 0.0000895600000000, -0.0000909500000000 ] - [ -0.0002648300000000, -0.0000889300000000, -0.0001067100000000 ] - [ 0.0003808600000000, 0.0000614300000000, -0.0000874700000000 ] - [ -0.0011388000000000, -0.0001095700000000, -0.0003836800000000 ] - [ 0.0001547000000000, 0.0000488300000000, 0.0000040900000000 ] - [ -0.0011383800000000, -0.0002089700000000, 0.0001811400000000 ] - [ 0.0001548600000000, 0.0000537700000000, -0.0000202700000000 ] - [ 0.0011578000000000, -0.0000752600000000, 0.0000375200000000 ] - [ 0.0015022300000000, -0.0000554700000000, 0.0000272600000000 ] - [ -0.0001704100000000, 0.0000194700000000, -0.0000863800000000 ] - [ 0.0000542000000000, -0.0000489000000000, -0.0001097700000000 ] - [ -0.0001539200000000, 0.0000878700000000, -0.0001745500000000 ] - [ 0.0001537100000000, -0.0000473400000000, -0.0001672700000000 ] - [ -0.0004473500000000, 0.0001897700000000, 0.0000676500000000 ] - [ 0.0004927500000000, -0.0000160300000000, -0.0001059700000000 ] - [ -0.0002144400000000, -0.0002529300000000, -0.0009437000000000 ] - [ 0.0003057600000000, 0.0000042500000000, -0.0000664800000000 ] - [ -0.0003208800000000, 0.0000782000000000, 0.0003025900000000 ] - [ 0.0003551500000000, 0.0000142700000000, -0.0001743400000000 ] - [ 0.0005617200000000, 0.0000809800000000, -0.0005077200000000 ] - [ 0.0003976100000000, -0.0001650900000000, 0.0001096800000000 ] - [ 0.0003971200000000, -0.0000371800000000, 0.0004301800000000 ] - [ 0.0005619400000000, -0.0001859300000000, -0.0003100500000000 ] - [ -0.0004643800000000, 0.0006044700000000, 0.0011494500000000 ] - [ 0.0009038200000000, -0.0004231100000000, 0.0001999300000000 ] - [ -0.0005246000000000, 0.0002941300000000, -0.0004349100000000 ] - [ 0.0004758600000000, -0.0004030700000000, 0.0008700500000000 ] - [ -0.0005119300000000, 0.0004967900000000, 0.0003345000000000 ] - [ 0.0005012400000000, 0.0003763700000000, 0.0004683300000000 ] - [ -0.0009943200000000, -0.0009655400000000, 0.0025687100000000 ] - [ 0.0007993100000000, 0.0003473400000000, 0.0005441400000000 ] - [ -0.0000270700000000, 0.0005958300000000, -0.0017833100000000 ] - [ 0.0002142000000000, -0.0012282100000000, -0.0008654700000000 ] - [ -0.0000711700000000, -0.0012710700000000, -0.0008297300000000 ] - [ 0.0000739300000000, -0.0012710300000000, -0.0008983800000000 ] - [ -0.0003009800000000, 0.0018701400000000, -0.0002364600000000 ] - [ 0.0000502400000000, 0.0013117500000000, -0.0008992200000000 ] - [ -0.0002379000000000, 0.0014051000000000, -0.0027020600000000 ] - [ 0.0002267700000000, 0.0012653700000000, -0.0008809200000000 ] - [ 0.0001264400000000, -0.0002694600000000, 0.0011406000000000 ] - [ -0.0000923000000000, 0.0001461600000000, 0.0004270000000000 ] - [ 0.0000931000000000, 0.0001073500000000, 0.0003410700000000 ] - [ -0.0000969500000000, 0.0001221500000000, 0.0005106000000000 ] - [ -0.0008576400000000, -0.0002327000000000, 0.0001189200000000 ] - [ -0.0011546000000000, -0.0002383300000000, -0.0001916200000000 ] - [ -0.0014416800000000, -0.0002213700000000, -0.0008150500000000 ] - [ -0.0013345600000000, -0.0002605200000000, -0.0002481300000000 ] - [ -0.0002895100000000, -0.0000367000000000, -0.0001067800000000 ] - [ -0.0013359100000000, 0.0002499100000000, -0.0002229900000000 ] - [ -0.0004208700000000, 0.0000655600000000, 0.0003044200000000 ] - [ -0.0012416400000000, 0.0002651700000000, -0.0002758800000000 ] - [ 0.0000861100000000, -0.0006959900000000, 0.0000233300000000 ] - [ -0.0000755500000000, -0.0008558500000000, 0.0001899600000000 ] - [ 0.0012683000000000, -0.0019544300000000, 0.0001192900000000 ] - [ -0.0001945700000000, -0.0007041400000000, 0.0000055300000000 ] - [ 0.0020310400000000, 0.0007177200000000, -0.0013866300000000 ] - [ -0.0001734100000000, 0.0007753800000000, 0.0000415900000000 ] - [ 0.0001144500000000, 0.0008021400000000, 0.0000227600000000 ] - [ -0.0001204300000000, 0.0007948300000000, 0.0001389800000000 ] - [ 0.0000127300000000, -0.0003591600000000, 0.0001031000000000 ] - [ -0.0005264100000000, -0.0001155200000000, 0.0000228600000000 ] - [ 0.0000595500000000, -0.0002354400000000, 0.0000234900000000 ] - [ -0.0002944400000000, -0.0002020700000000, 0.0001071800000000 ] - [ 0.0000744800000000, -0.0004898600000000, -0.0000537700000000 ] - [ -0.0000419400000000, -0.0000875600000000, 0.0005391100000000 ] - [ 0.0046540100000000, 0.0034461100000000, -0.0010995900000000 ] - [ -0.0001683800000000, -0.0001261900000000, 0.0003866300000000 ] - [ 0.0000802000000000, 0.0002769300000000, 0.0004258400000000 ] - [ -0.0000804800000000, 0.0002101700000000, 0.0003990700000000 ] - [ 0.0018835500000000, 0.0008439900000000, 0.0015031500000000 ] - [ -0.0001748200000000, 0.0002654300000000, 0.0003831300000000 ] - [ 0.0004784000000000, 0.0001897100000000, 0.0002435400000000 ] - [ 0.0010843600000000, 0.0000645100000000, -0.0003878700000000 ] - [ 0.0009430600000000, 0.0002522500000000, -0.0001953800000000 ] - [ 0.0007280100000000, 0.0000664300000000, 0.0002217300000000 ] - [ 0.0001290100000000, -0.0006494600000000, -0.0003161700000000 ] - [ -0.0001592200000000, -0.0004175300000000, -0.0001586800000000 ] - [ 0.0001971200000000, -0.0008168300000000, -0.0002651600000000 ] - [ -0.0002015300000000, -0.0004578500000000, -0.0003450500000000 ] - [ 0.0012562100000000, -0.0002674300000000, -0.0000668200000000 ] - [ 0.0007655900000000, -0.0002057100000000, -0.0000162700000000 ] - [ 0.0020862800000000, -0.0003017700000000, -0.0010252400000000 ] - [ 0.0006531300000000, -0.0001993200000000, 0.0000313800000000 ] - [ 0.0005448800000000, -0.0005408100000000, -0.0002946800000000 ] - [ -0.0001679600000000, -0.0001950600000000, 0.0004738200000000 ] - [ 0.0001079800000000, 0.0002517800000000, 0.0011506200000000 ] - [ -0.0000727400000000, -0.0002701900000000, 0.0002918800000000 ] - [ 0.0024526700000000, 0.0000951300000000, -0.0008794800000000 ] - [ -0.0002072300000000, 0.0004053400000000, -0.0002838400000000 ] - [ 0.0001535200000000, 0.0003834000000000, -0.0002111400000000 ] - [ -0.0001533400000000, 0.0004510000000000, -0.0002401900000000 ] - [ 0.0007096500000000, -0.0003142100000000, 0.0000411600000000 ] - [ -0.0003403500000000, -0.0002378100000000, 0.0000579200000000 ] - [ 0.0003777700000000, -0.0002066800000000, 0.0000725500000000 ] - [ -0.0001438800000000, -0.0002316300000000, 0.0000522000000000 ] - [ -0.0001825600000000, 0.0002660900000000, 0.0001808200000000 ] - [ 0.0002085000000000, 0.0001910900000000, 0.0000004100000000 ] - [ -0.0002995800000000, 0.0002539300000000, -0.0001120200000000 ] - [ 0.0002557500000000, 0.0001883100000000, 0.0002255600000000 ] - [ 0.0003806300000000, 0.0002582500000000, 0.0001917100000000 ] - [ -0.0003801200000000, 0.0002087600000000, 0.0000562300000000 ] - [ 0.0006732000000000, 0.0002004300000000, 0.0001969700000000 ] - [ -0.0004724400000000, 0.0002148700000000, 0.0000712500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0154509000000000, 0.0031961000000000, -0.0041003600000000 ] - [ -0.0002200600000000, -0.0000691900000000, -0.0000057800000000 ] - [ 0.0005493600000000, 0.0001090200000000, 0.0000101900000000 ] - [ -0.0000963900000000, -0.0000409800000000, -0.0000090400000000 ] - [ 0.0008534200000000, 0.0000880200000000, 0.0002909800000000 ] - [ -0.0004390800000000, -0.0000691800000000, -0.0001007700000000 ] - [ 0.0008537700000000, 0.0001859200000000, -0.0002803600000000 ] - [ -0.0004390100000000, -0.0000740800000000, -0.0000760300000000 ] - [ -0.0014325700000000, 0.0000965800000000, -0.0001349600000000 ] - [ -0.0018022200000000, 0.0000752600000000, -0.0001224100000000 ] - [ -0.0001143800000000, 0.0000008200000000, -0.0000101200000000 ] - [ -0.0003383500000000, 0.0000692900000000, 0.0000135500000000 ] - [ 0.0001545200000000, -0.0001129000000000, -0.0000802000000000 ] - [ -0.0001540600000000, 0.0000223000000000, -0.0000878800000000 ] - [ 0.0004498300000000, -0.0002137900000000, -0.0003240800000000 ] - [ -0.0004924300000000, -0.0000089900000000, -0.0001492200000000 ] - [ 0.0002123400000000, 0.0002770500000000, 0.0006869400000000 ] - [ -0.0003055100000000, 0.0000201300000000, -0.0001888500000000 ] - [ 0.0003188200000000, -0.0000535400000000, -0.0005569100000000 ] - [ -0.0003547600000000, 0.0000102600000000, -0.0000806200000000 ] - [ -0.0002774900000000, -0.0001015300000000, 0.0004110800000000 ] - [ -0.0001127300000000, 0.0001447900000000, -0.0002068800000000 ] - [ -0.0001129600000000, 0.0000170800000000, -0.0005263200000000 ] - [ -0.0002773800000000, 0.0001654100000000, 0.0002135100000000 ] - [ 0.0004753000000000, -0.0013665000000000, -0.0000672300000000 ] - [ -0.0009040800000000, -0.0003345500000000, 0.0008793500000000 ] - [ 0.0005265900000000, -0.0010521800000000, 0.0015152800000000 ] - [ -0.0004765000000000, -0.0003572900000000, 0.0002110200000000 ] - [ 0.0005099600000000, 0.0002610500000000, 0.0007451600000000 ] - [ -0.0005012900000000, 0.0003805900000000, 0.0006120400000000 ] - [ 0.0009900000000000, 0.0017195100000000, -0.0014818500000000 ] - 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[ 0.0002016000000000, -0.0004428700000000, -0.0001761200000000 ] - [ 0.0007314000000000, -0.0001923900000000, -0.0001762900000000 ] - [ 0.0012222100000000, -0.0002543100000000, -0.0002275600000000 ] - [ -0.0000951500000000, -0.0001585700000000, 0.0007783400000000 ] - [ 0.0013339900000000, -0.0002607500000000, -0.0002758900000000 ] - [ -0.0005652900000000, 0.0000911200000000, 0.0010402300000000 ] - [ 0.0001682600000000, -0.0002605200000000, 0.0002912700000000 ] - [ -0.0001084400000000, -0.0007069100000000, -0.0003826900000000 ] - [ 0.0000729000000000, -0.0001837000000000, 0.0004769200000000 ] - [ -0.0023859400000000, 0.0007342600000000, 0.0003504200000000 ] - [ 0.0002074200000000, 0.0004976600000000, -0.0002387000000000 ] - [ -0.0001533100000000, 0.0005202500000000, -0.0003115600000000 ] - [ 0.0001534700000000, 0.0004502800000000, -0.0002817300000000 ] - [ -0.0005313500000000, -0.0001539600000000, 0.0000814600000000 ] - [ 0.0005177500000000, -0.0002060200000000, 0.0000570300000000 ] - [ -0.0001941300000000, -0.0002370400000000, 0.0000416200000000 ] - [ 0.0003286400000000, -0.0002129800000000, 0.0000622100000000 ] - [ 0.0003652300000000, 0.0001778200000000, -0.0000657200000000 ] - [ -0.0000261000000000, 0.0002531400000000, 0.0001138000000000 ] - [ 0.0004774800000000, 0.0001896200000000, 0.0002264400000000 ] - [ -0.0000818000000000, 0.0002556000000000, -0.0001107100000000 ] - [ -0.0005631700000000, 0.0001856400000000, -0.0000777000000000 ] - [ 0.0001971000000000, 0.0002355900000000, 0.0000590500000000 ] - [ -0.0008539800000000, 0.0002448100000000, -0.0000934400000000 ] - [ 0.0002935600000000, 0.0002286200000000, 0.0000445900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0029926800000000, -0.0181890100000000, 0.0034306000000000 ] - [ 0.0002211600000000, -0.0000190400000000, -0.0000505800000000 ] - [ 0.0000426200000000, 0.0000024400000000, -0.0000748000000000 ] - [ 0.0001930200000000, 0.0000226000000000, -0.0000563700000000 ] - [ -0.0003388600000000, 0.0000847200000000, -0.0010350300000000 ] - 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