# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/57c5318a-7f46-4da1-a882-ebff5393c1f0/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 Cs2Li3I5 / C2 (5) / materials id 608311](https://mdr.nims.go.jp/datasets/407768ba-4656-43a4-a546-be143b1cdbea) ## 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: "C2" number: 5 Hall_symbol: "C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.250951580000001, -2.330546300000000, 0.029104215000000 ] # a - [ 8.250951580000001, 2.330546300000000, 0.029104215000000 ] # b - [ -4.601596730000000, 0.000000000000000, 9.694119250000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.681570310000000, 0.684129110000000, 0.226375440000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.315870890000000, 0.318429690000000, 0.773624560000000 ] mass: 132.905452 - symbol: Li # 3 coordinates: [ 0.050167140000000, 0.052655480000000, 0.790295830000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.498810160000000, 0.501189840000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.947344520000000, 0.949832860000000, 0.209704170000000 ] mass: 6.941000 - symbol: I # 6 coordinates: [ 0.358219370000000, 0.360709810000000, 0.198177590000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.101311760000000, 0.103798060000000, 0.442024880000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.896201940000000, 0.898688240000000, 0.557975120000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.639290190000000, 0.641780630000000, 0.801822410000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.998732780000000, 0.001267220000000, 0.000000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.060497775122328, -0.214541972412219, 0.028717035245381 ] # a* - [ 0.060497775122328, 0.214541972412219, 0.028717035245381 ] # b* - [ -0.000363259458394, 0.000000000000000, 0.102982891041299 ] # c*unit_cell: lattice: - [ 16.501903160000001, 0.000000000000000, 0.058208430000000 ] # a - [ 0.000000000000000, 4.661092600000000, 0.000000000000000 ] # b - [ -4.601596730000000, 0.000000000000000, 9.694119250000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.182849710000000, 0.501279400000000, 0.226375440000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.817150290000000, 0.501279400000000, 0.773624560000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.682849710000000, 0.001279400000000, 0.226375440000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.317150290000000, 0.001279400000000, 0.773624560000000 ] mass: 132.905452 reduced_to: 2 - symbol: Li # 5 coordinates: [ 0.551411310000000, 0.501244170000000, 0.790295830000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.001189840000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.448588690000000, 0.501244170000000, 0.209704170000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.051411310000000, 0.001244170000000, 0.790295830000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.501189840000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 10 coordinates: [ 0.948588690000000, 0.001244170000000, 0.209704170000000 ] mass: 6.941000 reduced_to: 7 - symbol: I # 11 coordinates: [ 0.359464590000000, 0.001245220000000, 0.198177590000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.602554910000000, 0.501243150000000, 0.442024880000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.397445090000000, 0.501243150000000, 0.557975120000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.640535410000000, 0.001245220000000, 0.801822410000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.500000000000000, 0.501267220000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.859464590000000, 0.501245220000000, 0.198177590000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 17 coordinates: [ 0.102554910000000, 0.001243150000000, 0.442024880000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 18 coordinates: [ 0.897445090000000, 0.001243150000000, 0.557975120000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 19 coordinates: [ 0.140535410000000, 0.501245220000000, 0.801822410000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 20 coordinates: [ 0.000000000000000, 0.001267220000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 15supercell: lattice: - [ 16.501903160000001, 0.000000000000000, 0.058208430000000 ] # a - [ 0.000000000000000, 13.983277800000000, 0.000000000000000 ] # b - [ -9.203193460000000, 0.000000000000000, 19.388238500000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.182849710000000, 0.167093133333333, 0.113187720000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.182849710000000, 0.500426466666667, 0.113187720000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.182849710000000, 0.833759800000000, 0.113187720000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.182849710000000, 0.167093133333333, 0.613187720000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.182849710000000, 0.500426466666667, 0.613187720000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.182849710000000, 0.833759800000000, 0.613187720000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.817150290000000, 0.167093133333333, 0.386812280000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.817150290000000, 0.500426466666667, 0.386812280000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.817150290000000, 0.833759800000000, 0.386812280000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 10 coordinates: [ 0.817150290000000, 0.167093133333333, 0.886812280000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 11 coordinates: [ 0.817150290000000, 0.500426466666667, 0.886812280000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 12 coordinates: [ 0.817150290000000, 0.833759800000000, 0.886812280000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 13 coordinates: [ 0.682849710000000, 0.000426466666667, 0.113187720000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.682849710000000, 0.333759800000000, 0.113187720000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.682849710000000, 0.667093133333333, 0.113187720000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.682849710000000, 0.000426466666667, 0.613187720000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.682849710000000, 0.333759800000000, 0.613187720000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.682849710000000, 0.667093133333333, 0.613187720000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.317150290000000, 0.000426466666667, 0.386812280000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 20 coordinates: [ 0.317150290000000, 0.333759800000000, 0.386812280000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 21 coordinates: [ 0.317150290000000, 0.667093133333333, 0.386812280000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 22 coordinates: [ 0.317150290000000, 0.000426466666667, 0.886812280000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 23 coordinates: [ 0.317150290000000, 0.333759800000000, 0.886812280000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 24 coordinates: [ 0.317150290000000, 0.667093133333333, 0.886812280000000 ] mass: 132.905452 reduced_to: 7 - symbol: Li # 25 coordinates: [ 0.551411310000000, 0.167081390000000, 0.395147915000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.551411310000000, 0.500414723333333, 0.395147915000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.551411310000000, 0.833748056666667, 0.395147915000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.551411310000000, 0.167081390000000, 0.895147915000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.551411310000000, 0.500414723333333, 0.895147915000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.551411310000000, 0.833748056666667, 0.895147915000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.500000000000000, 0.000396613333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.333729946666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.500000000000000, 0.667063280000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 34 coordinates: [ 0.500000000000000, 0.000396613333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 35 coordinates: [ 0.500000000000000, 0.333729946666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 36 coordinates: [ 0.500000000000000, 0.667063280000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 37 coordinates: [ 0.448588690000000, 0.167081390000000, 0.104852085000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.448588690000000, 0.500414723333333, 0.104852085000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.448588690000000, 0.833748056666667, 0.104852085000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.448588690000000, 0.167081390000000, 0.604852085000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.448588690000000, 0.500414723333333, 0.604852085000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.448588690000000, 0.833748056666667, 0.604852085000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.051411310000000, 0.000414723333333, 0.395147915000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 44 coordinates: [ 0.051411310000000, 0.333748056666667, 0.395147915000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 45 coordinates: [ 0.051411310000000, 0.667081390000000, 0.395147915000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 46 coordinates: [ 0.051411310000000, 0.000414723333333, 0.895147915000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 47 coordinates: [ 0.051411310000000, 0.333748056666667, 0.895147915000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 48 coordinates: [ 0.051411310000000, 0.667081390000000, 0.895147915000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 49 coordinates: [ 0.000000000000000, 0.167063280000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 50 coordinates: [ 0.000000000000000, 0.500396613333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 51 coordinates: [ 0.000000000000000, 0.833729946666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 52 coordinates: [ 0.000000000000000, 0.167063280000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 53 coordinates: [ 0.000000000000000, 0.500396613333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 54 coordinates: [ 0.000000000000000, 0.833729946666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 55 coordinates: [ 0.948588690000000, 0.000414723333333, 0.104852085000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 56 coordinates: [ 0.948588690000000, 0.333748056666667, 0.104852085000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 57 coordinates: [ 0.948588690000000, 0.667081390000000, 0.104852085000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 58 coordinates: [ 0.948588690000000, 0.000414723333333, 0.604852085000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 59 coordinates: [ 0.948588690000000, 0.333748056666667, 0.604852085000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 60 coordinates: [ 0.948588690000000, 0.667081390000000, 0.604852085000000 ] mass: 6.941000 reduced_to: 37 - symbol: I # 61 coordinates: [ 0.359464590000000, 0.000415073333333, 0.099088795000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.359464590000000, 0.333748406666667, 0.099088795000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.359464590000000, 0.667081740000000, 0.099088795000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.359464590000000, 0.000415073333333, 0.599088795000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.359464590000000, 0.333748406666667, 0.599088795000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 66 coordinates: [ 0.359464590000000, 0.667081740000000, 0.599088795000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 67 coordinates: [ 0.602554910000000, 0.167081050000000, 0.221012440000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.602554910000000, 0.500414383333333, 0.221012440000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 69 coordinates: [ 0.602554910000000, 0.833747716666667, 0.221012440000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 70 coordinates: [ 0.602554910000000, 0.167081050000000, 0.721012440000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 71 coordinates: [ 0.602554910000000, 0.500414383333333, 0.721012440000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 72 coordinates: [ 0.602554910000000, 0.833747716666667, 0.721012440000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 73 coordinates: [ 0.397445090000000, 0.167081050000000, 0.278987560000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.397445090000000, 0.500414383333333, 0.278987560000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.397445090000000, 0.833747716666667, 0.278987560000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.397445090000000, 0.167081050000000, 0.778987560000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.397445090000000, 0.500414383333333, 0.778987560000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.397445090000000, 0.833747716666667, 0.778987560000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.640535410000000, 0.000415073333333, 0.400911205000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 80 coordinates: [ 0.640535410000000, 0.333748406666667, 0.400911205000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 81 coordinates: [ 0.640535410000000, 0.667081740000000, 0.400911205000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 82 coordinates: [ 0.640535410000000, 0.000415073333333, 0.900911205000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 83 coordinates: [ 0.640535410000000, 0.333748406666667, 0.900911205000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 84 coordinates: [ 0.640535410000000, 0.667081740000000, 0.900911205000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 85 coordinates: [ 0.500000000000000, 0.167089073333333, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.500000000000000, 0.500422406666667, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.500000000000000, 0.833755740000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.500000000000000, 0.167089073333333, 0.500000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.500000000000000, 0.500422406666667, 0.500000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 90 coordinates: [ 0.500000000000000, 0.833755740000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 91 coordinates: [ 0.859464590000000, 0.167081740000000, 0.099088795000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 92 coordinates: [ 0.859464590000000, 0.500415073333333, 0.099088795000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 93 coordinates: [ 0.859464590000000, 0.833748406666667, 0.099088795000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 94 coordinates: [ 0.859464590000000, 0.167081740000000, 0.599088795000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 95 coordinates: [ 0.859464590000000, 0.500415073333333, 0.599088795000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 96 coordinates: [ 0.859464590000000, 0.833748406666667, 0.599088795000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 97 coordinates: [ 0.102554910000000, 0.000414383333333, 0.221012440000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 98 coordinates: [ 0.102554910000000, 0.333747716666667, 0.221012440000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 99 coordinates: [ 0.102554910000000, 0.667081050000000, 0.221012440000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 100 coordinates: [ 0.102554910000000, 0.000414383333333, 0.721012440000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 101 coordinates: [ 0.102554910000000, 0.333747716666667, 0.721012440000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 102 coordinates: [ 0.102554910000000, 0.667081050000000, 0.721012440000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 103 coordinates: [ 0.897445090000000, 0.000414383333333, 0.278987560000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 104 coordinates: [ 0.897445090000000, 0.333747716666667, 0.278987560000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 105 coordinates: [ 0.897445090000000, 0.667081050000000, 0.278987560000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 106 coordinates: [ 0.897445090000000, 0.000414383333333, 0.778987560000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 107 coordinates: [ 0.897445090000000, 0.333747716666667, 0.778987560000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 108 coordinates: [ 0.897445090000000, 0.667081050000000, 0.778987560000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 109 coordinates: [ 0.140535410000000, 0.167081740000000, 0.400911205000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 110 coordinates: [ 0.140535410000000, 0.500415073333333, 0.400911205000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 111 coordinates: [ 0.140535410000000, 0.833748406666667, 0.400911205000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 112 coordinates: [ 0.140535410000000, 0.167081740000000, 0.900911205000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 113 coordinates: [ 0.140535410000000, 0.500415073333333, 0.900911205000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 114 coordinates: [ 0.140535410000000, 0.833748406666667, 0.900911205000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 115 coordinates: [ 0.000000000000000, 0.000422406666667, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 116 coordinates: [ 0.000000000000000, 0.333755740000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 117 coordinates: [ 0.000000000000000, 0.667089073333333, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 118 coordinates: [ 0.000000000000000, 0.000422406666667, 0.500000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 119 coordinates: [ 0.000000000000000, 0.333755740000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 120 coordinates: [ 0.000000000000000, 0.667089073333333, 0.500000000000000 ] mass: 126.904470 reduced_to: 85born_effective_charge:- # 1 (Cs) - [ 1.454590630000000, 0.001191580000000, 0.070953390000000 ] - [ 0.001221910000000, 1.201118900000000, -0.000879660000000 ] - [ 0.094123700000000, -0.000821600000000, 1.303195980000000 ]- # 2 (Cs) - [ 1.454590630000000, -0.001191580000000, 0.070953390000000 ] - [ -0.001221910000000, 1.201118900000000, 0.000879660000000 ] - [ 0.094123700000000, 0.000821600000000, 1.303195980000000 ]- # 3 (Li) - [ 0.939475160000000, -0.000078910000000, -0.098215530000000 ] - [ -0.000087510000000, 1.077156610000000, -0.000000300000000 ] - [ -0.127608950000000, 0.000023350000000, 1.027942480000000 ]- # 4 (Li) - [ 1.069914340000000, 0.000000000000000, 0.017359540000000 ] - [ 0.000000000000000, 1.415862840000000, -0.000000000000000 ] - [ -0.019860570000000, 0.000000000000000, 1.220716320000000 ]- # 5 (Li) - [ 0.939475160000000, 0.000078910000000, -0.098215530000000 ] - [ 0.000087510000000, 1.077156610000000, 0.000000300000000 ] - [ -0.127608950000000, -0.000023350000000, 1.027942480000000 ]- # 6 (I) - [ -1.100582980000000, 0.000120320000000, -0.052291980000000 ] - [ -0.000055370000000, -1.355370530000000, 0.000032680000000 ] - [ -0.054304410000000, 0.000001650000000, -1.032298950000000 ]- # 7 (I) - [ -1.240218560000000, 0.000081240000000, -0.010386880000000 ] - [ -0.000033010000000, -1.184460140000000, -0.000012590000000 ] - [ 0.000349610000000, 0.000015130000000, -1.210457540000000 ]- # 8 (I) - [ -1.240218560000000, -0.000081240000000, -0.010386880000000 ] - [ 0.000033010000000, -1.184460140000000, 0.000012590000000 ] - [ 0.000349610000000, -0.000015130000000, -1.210457540000000 ]- # 9 (I) - 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