# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37664fb7-73a3-41f5-99ae-4b6ba41d76ef/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 Li3AsS3 / Pna2_1 (33) / materials id 28471](https://mdr.nims.go.jp/datasets/4b801859-de23-4df5-9a84-947e833a46b1) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.921016180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.629132090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.708167860000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.748932440000000, 0.119903910000000, 0.110861100000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.251067560000000, 0.880096090000000, 0.610861100000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.248932440000000, 0.380096090000000, 0.110861100000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.751067560000000, 0.619903910000000, 0.610861100000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.077391760000000, 0.353664990000000, 0.812513890000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.922608240000000, 0.646335010000000, 0.312513890000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.564261670000000, 0.455141350000000, 0.277911850000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.435738330000000, 0.544858650000000, 0.777911850000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.064261670000000, 0.044858650000000, 0.277911850000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.935738330000000, 0.955141350000000, 0.777911850000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.577391760000000, 0.146335010000000, 0.812513890000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.422608240000000, 0.853664990000000, 0.312513890000000 ] mass: 6.941000 - symbol: S # 13 coordinates: [ 0.659193280000000, 0.794951300000000, 0.823186750000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.340806720000000, 0.205048700000000, 0.323186750000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.159193280000000, 0.705048700000000, 0.823186750000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.840806720000000, 0.294951300000000, 0.323186750000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.312911810000000, 0.215021300000000, 0.687794560000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.687088190000000, 0.784978700000000, 0.187794560000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.541887370000000, 0.363042910000000, 0.009853270000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.458112630000000, 0.636957090000000, 0.509853270000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.041887370000000, 0.136957090000000, 0.009853270000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.958112630000000, 0.863042910000000, 0.509853270000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.812911810000000, 0.284978700000000, 0.687794560000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.187088190000000, 0.715021300000000, 0.187794560000000 ] mass: 32.065000 - symbol: As # 25 coordinates: [ 0.750242690000000, 0.100832190000000, 0.498578560000000 ] mass: 74.921600 - symbol: As # 26 coordinates: [ 0.249757310000000, 0.899167810000000, 0.998578560000000 ] mass: 74.921600 - symbol: As # 27 coordinates: [ 0.250242690000000, 0.399167810000000, 0.498578560000000 ] mass: 74.921600 - symbol: As # 28 coordinates: [ 0.749757310000000, 0.600832190000000, 0.998578560000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.126246428144526, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.150849309747273, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.103006047528313 ] # c*unit_cell: lattice: - [ 7.921016180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.629132090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.708167860000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.748932440000000, 0.119903910000000, 0.110861100000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.251067560000000, 0.880096090000000, 0.610861100000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.248932440000000, 0.380096090000000, 0.110861100000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.751067560000000, 0.619903910000000, 0.610861100000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.077391760000000, 0.353664990000000, 0.812513890000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.922608240000000, 0.646335010000000, 0.312513890000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.564261670000000, 0.455141350000000, 0.277911850000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.435738330000000, 0.544858650000000, 0.777911850000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.064261670000000, 0.044858650000000, 0.277911850000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.935738330000000, 0.955141350000000, 0.777911850000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.577391760000000, 0.146335010000000, 0.812513890000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.422608240000000, 0.853664990000000, 0.312513890000000 ] mass: 6.941000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.659193280000000, 0.794951300000000, 0.823186750000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.340806720000000, 0.205048700000000, 0.323186750000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.159193280000000, 0.705048700000000, 0.823186750000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.840806720000000, 0.294951300000000, 0.323186750000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.312911810000000, 0.215021300000000, 0.687794560000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.687088190000000, 0.784978700000000, 0.187794560000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.541887370000000, 0.363042910000000, 0.009853270000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.458112630000000, 0.636957090000000, 0.509853270000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.041887370000000, 0.136957090000000, 0.009853270000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.958112630000000, 0.863042910000000, 0.509853270000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.812911810000000, 0.284978700000000, 0.687794560000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.187088190000000, 0.715021300000000, 0.187794560000000 ] mass: 32.065000 reduced_to: 24 - symbol: As # 25 coordinates: [ 0.750242690000000, 0.100832190000000, 0.498578560000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.249757310000000, 0.899167810000000, 0.998578560000000 ] mass: 74.921600 reduced_to: 26 - symbol: As # 27 coordinates: [ 0.250242690000000, 0.399167810000000, 0.498578560000000 ] mass: 74.921600 reduced_to: 27 - symbol: As # 28 coordinates: [ 0.749757310000000, 0.600832190000000, 0.998578560000000 ] mass: 74.921600 reduced_to: 28supercell: lattice: - [ 15.842032359999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.258264179999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.708167860000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.374466220000000, 0.059951955000000, 0.110861100000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.874466220000000, 0.059951955000000, 0.110861100000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.374466220000000, 0.559951955000000, 0.110861100000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.874466220000000, 0.559951955000000, 0.110861100000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.125533780000000, 0.440048045000000, 0.610861100000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.625533780000000, 0.440048045000000, 0.610861100000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.125533780000000, 0.940048045000000, 0.610861100000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.625533780000000, 0.940048045000000, 0.610861100000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.124466220000000, 0.190048045000000, 0.110861100000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.624466220000000, 0.190048045000000, 0.110861100000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.124466220000000, 0.690048045000000, 0.110861100000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.624466220000000, 0.690048045000000, 0.110861100000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.375533780000000, 0.309951955000000, 0.610861100000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.875533780000000, 0.309951955000000, 0.610861100000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.375533780000000, 0.809951955000000, 0.610861100000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.875533780000000, 0.809951955000000, 0.610861100000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.038695880000000, 0.176832495000000, 0.812513890000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.538695880000000, 0.176832495000000, 0.812513890000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.038695880000000, 0.676832495000000, 0.812513890000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.538695880000000, 0.676832495000000, 0.812513890000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.461304120000000, 0.323167505000000, 0.312513890000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.961304120000000, 0.323167505000000, 0.312513890000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.461304120000000, 0.823167505000000, 0.312513890000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.961304120000000, 0.823167505000000, 0.312513890000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.282130835000000, 0.227570675000000, 0.277911850000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.782130835000000, 0.227570675000000, 0.277911850000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.282130835000000, 0.727570675000000, 0.277911850000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.782130835000000, 0.727570675000000, 0.277911850000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.217869165000000, 0.272429325000000, 0.777911850000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.717869165000000, 0.272429325000000, 0.777911850000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.217869165000000, 0.772429325000000, 0.777911850000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.717869165000000, 0.772429325000000, 0.777911850000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.032130835000000, 0.022429325000000, 0.277911850000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.532130835000000, 0.022429325000000, 0.277911850000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.032130835000000, 0.522429325000000, 0.277911850000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.532130835000000, 0.522429325000000, 0.277911850000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.467869165000000, 0.477570675000000, 0.777911850000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.967869165000000, 0.477570675000000, 0.777911850000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.467869165000000, 0.977570675000000, 0.777911850000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.967869165000000, 0.977570675000000, 0.777911850000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.288695880000000, 0.073167505000000, 0.812513890000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.788695880000000, 0.073167505000000, 0.812513890000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.288695880000000, 0.573167505000000, 0.812513890000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.788695880000000, 0.573167505000000, 0.812513890000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.211304120000000, 0.426832495000000, 0.312513890000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.711304120000000, 0.426832495000000, 0.312513890000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.211304120000000, 0.926832495000000, 0.312513890000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 48 coordinates: [ 0.711304120000000, 0.926832495000000, 0.312513890000000 ] mass: 6.941000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.329596640000000, 0.397475650000000, 0.823186750000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.829596640000000, 0.397475650000000, 0.823186750000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.329596640000000, 0.897475650000000, 0.823186750000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.829596640000000, 0.897475650000000, 0.823186750000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.170403360000000, 0.102524350000000, 0.323186750000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.670403360000000, 0.102524350000000, 0.323186750000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.170403360000000, 0.602524350000000, 0.323186750000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.670403360000000, 0.602524350000000, 0.323186750000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.079596640000000, 0.352524350000000, 0.823186750000000 ] mass: 32.065000 reduced_to: 57 - 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symbol: S # 85 coordinates: [ 0.479056315000000, 0.431521455000000, 0.509853270000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.979056315000000, 0.431521455000000, 0.509853270000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.479056315000000, 0.931521455000000, 0.509853270000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.979056315000000, 0.931521455000000, 0.509853270000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.406455905000000, 0.142489350000000, 0.687794560000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.906455905000000, 0.142489350000000, 0.687794560000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.406455905000000, 0.642489350000000, 0.687794560000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.906455905000000, 0.642489350000000, 0.687794560000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.093544095000000, 0.357510650000000, 0.187794560000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.593544095000000, 0.357510650000000, 0.187794560000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.093544095000000, 0.857510650000000, 0.187794560000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.593544095000000, 0.857510650000000, 0.187794560000000 ] mass: 32.065000 reduced_to: 93 - symbol: As # 97 coordinates: [ 0.375121345000000, 0.050416095000000, 0.498578560000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 98 coordinates: [ 0.875121345000000, 0.050416095000000, 0.498578560000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 99 coordinates: [ 0.375121345000000, 0.550416095000000, 0.498578560000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 100 coordinates: [ 0.875121345000000, 0.550416095000000, 0.498578560000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 101 coordinates: [ 0.124878655000000, 0.449583905000000, 0.998578560000000 ] mass: 74.921600 reduced_to: 101 - symbol: As # 102 coordinates: [ 0.624878655000000, 0.449583905000000, 0.998578560000000 ] mass: 74.921600 reduced_to: 101 - symbol: As # 103 coordinates: [ 0.124878655000000, 0.949583905000000, 0.998578560000000 ] mass: 74.921600 reduced_to: 101 - symbol: As # 104 coordinates: [ 0.624878655000000, 0.949583905000000, 0.998578560000000 ] mass: 74.921600 reduced_to: 101 - symbol: As # 105 coordinates: [ 0.125121345000000, 0.199583905000000, 0.498578560000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 106 coordinates: [ 0.625121345000000, 0.199583905000000, 0.498578560000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 107 coordinates: [ 0.125121345000000, 0.699583905000000, 0.498578560000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 108 coordinates: [ 0.625121345000000, 0.699583905000000, 0.498578560000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 109 coordinates: [ 0.374878655000000, 0.300416095000000, 0.998578560000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 110 coordinates: [ 0.874878655000000, 0.300416095000000, 0.998578560000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 111 coordinates: [ 0.374878655000000, 0.800416095000000, 0.998578560000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 112 coordinates: [ 0.874878655000000, 0.800416095000000, 0.998578560000000 ] mass: 74.921600 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.021616980000000, 0.034447540000000, -0.032733160000000 ] - [ -0.286909140000000, 1.202890900000000, -0.048974670000000 ] - [ 0.061263650000000, 0.185844850000000, 1.043551370000000 ]- # 2 (Li) - [ 1.021616980000000, 0.034447540000000, 0.032733160000000 ] - [ -0.286909140000000, 1.202890900000000, 0.048974670000000 ] - [ -0.061263650000000, -0.185844850000000, 1.043551370000000 ]- # 3 (Li) - [ 1.021616980000000, -0.034447540000000, -0.032733160000000 ] - [ 0.286909140000000, 1.202890900000000, 0.048974670000000 ] - [ 0.061263650000000, -0.185844850000000, 1.043551370000000 ]- # 4 (Li) - [ 1.021616980000000, -0.034447540000000, 0.032733160000000 ] - [ 0.286909140000000, 1.202890900000000, -0.048974670000000 ] - [ -0.061263650000000, 0.185844850000000, 1.043551370000000 ]- # 5 (Li) - [ 1.032410080000000, -0.043071120000000, -0.038487790000000 ] - [ 0.301979620000000, 1.174891260000000, -0.115175540000000 ] - [ 0.068162110000000, 0.274917730000000, 1.059469810000000 ]- # 6 (Li) - [ 1.032410080000000, -0.043071120000000, 0.038487790000000 ] - [ 0.301979620000000, 1.174891260000000, 0.115175540000000 ] - [ -0.068162110000000, -0.274917730000000, 1.059469810000000 ]- # 7 (Li) - [ 1.105087660000000, -0.071205700000000, -0.213491740000000 ] - [ -0.151921690000000, 0.863961530000000, -0.225886060000000 ] - [ -0.082724960000000, -0.284142780000000, 1.294972240000000 ]- # 8 (Li) - [ 1.105087660000000, -0.071205700000000, 0.213491740000000 ] - [ -0.151921690000000, 0.863961530000000, 0.225886060000000 ] - [ 0.082724960000000, 0.284142780000000, 1.294972240000000 ]- # 9 (Li) - [ 1.105087660000000, 0.071205700000000, -0.213491740000000 ] - [ 0.151921690000000, 0.863961530000000, 0.225886060000000 ] - [ -0.082724960000000, 0.284142780000000, 1.294972240000000 ]- # 10 (Li) - [ 1.105087660000000, 0.071205700000000, 0.213491740000000 ] - [ 0.151921690000000, 0.863961530000000, -0.225886060000000 ] - [ 0.082724960000000, -0.284142780000000, 1.294972240000000 ]- # 11 (Li) - [ 1.032410080000000, 0.043071120000000, -0.038487790000000 ] - [ -0.301979620000000, 1.174891260000000, 0.115175540000000 ] - [ 0.068162110000000, -0.274917730000000, 1.059469810000000 ]- # 12 (Li) - [ 1.032410080000000, 0.043071120000000, 0.038487790000000 ] - [ -0.301979620000000, 1.174891260000000, -0.115175540000000 ] - [ -0.068162110000000, 0.274917730000000, 1.059469810000000 ]- # 13 (S) - [ -1.265587930000000, 0.034423550000000, -0.009812550000000 ] - [ 0.241750250000000, -1.725932070000000, 0.566275440000000 ] - [ -0.352467810000000, 0.857550960000000, -2.200728860000000 ]- # 14 (S) - [ -1.265587930000000, 0.034423550000000, 0.009812550000000 ] - [ 0.241750250000000, -1.725932070000000, -0.566275440000000 ] - [ 0.352467810000000, -0.857550960000000, -2.200728860000000 ]- # 15 (S) - [ -1.265587930000000, -0.034423550000000, -0.009812550000000 ] - [ -0.241750250000000, -1.725932070000000, -0.566275440000000 ] - 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[ 0.001816550000000, -0.047643620000000, -1.581658070000000 ]- # 21 (S) - [ -1.806707030000000, 0.441852830000000, -0.020124360000000 ] - [ 0.713249830000000, -1.925216500000000, -0.033911360000000 ] - [ -0.001816550000000, -0.047643620000000, -1.581658070000000 ]- # 22 (S) - [ -1.806707030000000, 0.441852830000000, 0.020124360000000 ] - [ 0.713249830000000, -1.925216500000000, 0.033911360000000 ] - [ 0.001816550000000, 0.047643620000000, -1.581658070000000 ]- # 23 (S) - [ -1.208005730000000, 0.007975090000000, -0.025849220000000 ] - [ -0.310995360000000, -1.658606520000000, -0.527930940000000 ] - [ -0.507586900000000, -0.681088060000000, -2.297830610000000 ]- # 24 (S) - [ -1.208005730000000, 0.007975090000000, 0.025849220000000 ] - [ -0.310995360000000, -1.658606520000000, 0.527930940000000 ] - [ 0.507586900000000, 0.681088060000000, -2.297830610000000 ]- # 25 (As) - [ 1.121185960000000, -0.508047840000000, -0.012641990000000 ] - [ -0.397433140000000, 2.068011410000000, -0.077099920000000 ] - 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