# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/79315de8-feee-4a2e-948d-28f6f5140988/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 GePbS3 / P2_1/c (14) / materials id 624190](https://mdr.nims.go.jp/datasets/fa98c3ba-46f0-4178-a7dc-04c40d725ffa) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.193215200000000, 0.000000000000000, 0.012626430000000 ] # a - [ 0.000000000000000, 10.295855780000000, 0.000000000000000 ] # b - [ -1.807922480000000, 0.000000000000000, 6.581926620000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.820999140000000, 0.795957940000000, 0.491438860000000 ] mass: 72.640000 - symbol: Ge # 2 coordinates: [ 0.820999140000000, 0.704042060000000, 0.991438860000000 ] mass: 72.640000 - symbol: Ge # 3 coordinates: [ 0.179000860000000, 0.204042060000000, 0.508561140000000 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.179000860000000, 0.295957940000000, 0.008561140000000 ] mass: 72.640000 - symbol: Pb # 5 coordinates: [ 0.639230370000000, 0.416044300000000, 0.278267940000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.639230370000000, 0.083955700000000, 0.778267940000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.360769630000000, 0.916044300000000, 0.221732060000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.360769630000000, 0.583955700000000, 0.721732060000000 ] mass: 207.200000 - symbol: S # 9 coordinates: [ 0.731051710000000, 0.502907730000000, 0.910830710000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.981411540000000, 0.216847040000000, 0.189217450000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.557528490000000, 0.822220990000000, 0.913763980000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.557528490000000, 0.677779010000000, 0.413763980000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.731051710000000, 0.997092270000000, 0.410830710000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.981411540000000, 0.283152960000000, 0.689217450000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.268948290000000, 0.497092270000000, 0.089169290000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.018588460000000, 0.716847040000000, 0.310782550000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.442471510000000, 0.322220990000000, 0.586236020000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.442471510000000, 0.177779010000000, 0.086236020000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.268948290000000, 0.002907730000000, 0.589169290000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.018588460000000, 0.783152960000000, 0.810782550000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.138952895501527, 0.000000000000000, 0.038167557607669 ] # a* - [ 0.000000000000000, 0.097126457612443, 0.000000000000000 ] # b* - [ -0.000266560098530, 0.000000000000000, 0.151857979845663 ] # c*unit_cell: lattice: - [ 7.193215200000000, 0.000000000000000, 0.012626430000000 ] # a - [ 0.000000000000000, 10.295855780000000, 0.000000000000000 ] # b - [ -1.807922480000000, 0.000000000000000, 6.581926620000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.820999140000000, 0.795957940000000, 0.491438860000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.820999140000000, 0.704042060000000, 0.991438860000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.179000860000000, 0.204042060000000, 0.508561140000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.179000860000000, 0.295957940000000, 0.008561140000000 ] mass: 72.640000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.639230370000000, 0.416044300000000, 0.278267940000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.639230370000000, 0.083955700000000, 0.778267940000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.360769630000000, 0.916044300000000, 0.221732060000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.360769630000000, 0.583955700000000, 0.721732060000000 ] mass: 207.200000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.731051710000000, 0.502907730000000, 0.910830710000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.981411540000000, 0.216847040000000, 0.189217450000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.557528490000000, 0.822220990000000, 0.913763980000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.557528490000000, 0.677779010000000, 0.413763980000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.731051710000000, 0.997092270000000, 0.410830710000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.981411540000000, 0.283152960000000, 0.689217450000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.268948290000000, 0.497092270000000, 0.089169290000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.018588460000000, 0.716847040000000, 0.310782550000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.442471510000000, 0.322220990000000, 0.586236020000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.442471510000000, 0.177779010000000, 0.086236020000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.268948290000000, 0.002907730000000, 0.589169290000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.018588460000000, 0.783152960000000, 0.810782550000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 14.386430400000000, 0.000000000000000, 0.025252860000000 ] # a - [ 0.000000000000000, 10.295855780000000, 0.000000000000000 ] # b - [ -3.615844960000000, 0.000000000000000, 13.163853240000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.410499570000000, 0.795957940000000, 0.245719430000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.910499570000000, 0.795957940000000, 0.245719430000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.410499570000000, 0.795957940000000, 0.745719430000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 4 coordinates: [ 0.910499570000000, 0.795957940000000, 0.745719430000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 5 coordinates: [ 0.410499570000000, 0.704042060000000, 0.495719430000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.910499570000000, 0.704042060000000, 0.495719430000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 7 coordinates: [ 0.410499570000000, 0.704042060000000, 0.995719430000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 8 coordinates: [ 0.910499570000000, 0.704042060000000, 0.995719430000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 9 coordinates: [ 0.089500430000000, 0.204042060000000, 0.254280570000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.589500430000000, 0.204042060000000, 0.254280570000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 11 coordinates: [ 0.089500430000000, 0.204042060000000, 0.754280570000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 12 coordinates: [ 0.589500430000000, 0.204042060000000, 0.754280570000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 13 coordinates: [ 0.089500430000000, 0.295957940000000, 0.004280570000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 14 coordinates: [ 0.589500430000000, 0.295957940000000, 0.004280570000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 15 coordinates: [ 0.089500430000000, 0.295957940000000, 0.504280570000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 16 coordinates: [ 0.589500430000000, 0.295957940000000, 0.504280570000000 ] mass: 72.640000 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.319615185000000, 0.416044300000000, 0.139133970000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.819615185000000, 0.416044300000000, 0.139133970000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.319615185000000, 0.416044300000000, 0.639133970000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.819615185000000, 0.416044300000000, 0.639133970000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.319615185000000, 0.083955700000000, 0.389133970000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.819615185000000, 0.083955700000000, 0.389133970000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.319615185000000, 0.083955700000000, 0.889133970000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.819615185000000, 0.083955700000000, 0.889133970000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 25 coordinates: [ 0.180384815000000, 0.916044300000000, 0.110866030000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.680384815000000, 0.916044300000000, 0.110866030000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.180384815000000, 0.916044300000000, 0.610866030000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.680384815000000, 0.916044300000000, 0.610866030000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.180384815000000, 0.583955700000000, 0.360866030000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.680384815000000, 0.583955700000000, 0.360866030000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.180384815000000, 0.583955700000000, 0.860866030000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 32 coordinates: [ 0.680384815000000, 0.583955700000000, 0.860866030000000 ] mass: 207.200000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.365525855000000, 0.502907730000000, 0.455415355000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.865525855000000, 0.502907730000000, 0.455415355000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.365525855000000, 0.502907730000000, 0.955415355000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.865525855000000, 0.502907730000000, 0.955415355000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.490705770000000, 0.216847040000000, 0.094608725000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.990705770000000, 0.216847040000000, 0.094608725000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.490705770000000, 0.216847040000000, 0.594608725000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.990705770000000, 0.216847040000000, 0.594608725000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.278764245000000, 0.822220990000000, 0.456881990000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.778764245000000, 0.822220990000000, 0.456881990000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.278764245000000, 0.822220990000000, 0.956881990000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.778764245000000, 0.822220990000000, 0.956881990000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.278764245000000, 0.677779010000000, 0.206881990000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.778764245000000, 0.677779010000000, 0.206881990000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.278764245000000, 0.677779010000000, 0.706881990000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.778764245000000, 0.677779010000000, 0.706881990000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.365525855000000, 0.997092270000000, 0.205415355000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.865525855000000, 0.997092270000000, 0.205415355000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.365525855000000, 0.997092270000000, 0.705415355000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.865525855000000, 0.997092270000000, 0.705415355000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.490705770000000, 0.283152960000000, 0.344608725000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.990705770000000, 0.283152960000000, 0.344608725000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.490705770000000, 0.283152960000000, 0.844608725000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.990705770000000, 0.283152960000000, 0.844608725000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.134474145000000, 0.497092270000000, 0.044584645000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.634474145000000, 0.497092270000000, 0.044584645000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.134474145000000, 0.497092270000000, 0.544584645000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.634474145000000, 0.497092270000000, 0.544584645000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.009294230000000, 0.716847040000000, 0.155391275000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.509294230000000, 0.716847040000000, 0.155391275000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.009294230000000, 0.716847040000000, 0.655391275000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.509294230000000, 0.716847040000000, 0.655391275000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.221235755000000, 0.322220990000000, 0.293118010000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.721235755000000, 0.322220990000000, 0.293118010000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.221235755000000, 0.322220990000000, 0.793118010000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.721235755000000, 0.322220990000000, 0.793118010000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.221235755000000, 0.177779010000000, 0.043118010000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.721235755000000, 0.177779010000000, 0.043118010000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.221235755000000, 0.177779010000000, 0.543118010000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.721235755000000, 0.177779010000000, 0.543118010000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.134474145000000, 0.002907730000000, 0.294584645000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.634474145000000, 0.002907730000000, 0.294584645000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.134474145000000, 0.002907730000000, 0.794584645000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.634474145000000, 0.002907730000000, 0.794584645000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.009294230000000, 0.783152960000000, 0.405391275000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.509294230000000, 0.783152960000000, 0.405391275000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.009294230000000, 0.783152960000000, 0.905391275000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.509294230000000, 0.783152960000000, 0.905391275000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Ge) - [ 2.883629510000000, -0.674152620000000, 0.222823230000000 ] - [ 0.118790480000000, 2.695099370000000, -0.186026910000000 ] - [ -0.122906020000000, 0.254965550000000, 3.022557740000000 ]- # 2 (Ge) - [ 2.883629510000000, 0.674152620000000, 0.222823230000000 ] - [ -0.118790480000000, 2.695099370000000, 0.186026910000000 ] - [ -0.122906020000000, -0.254965550000000, 3.022557740000000 ]- # 3 (Ge) - [ 2.883629510000000, -0.674152620000000, 0.222823230000000 ] - [ 0.118790480000000, 2.695099370000000, -0.186026910000000 ] - [ -0.122906020000000, 0.254965550000000, 3.022557740000000 ]- # 4 (Ge) - [ 2.883629510000000, 0.674152620000000, 0.222823230000000 ] - [ -0.118790480000000, 2.695099370000000, 0.186026910000000 ] - [ -0.122906020000000, -0.254965550000000, 3.022557740000000 ]- # 5 (Pb) - [ 3.156205090000000, -0.067768630000000, -0.436648680000000 ] - [ 0.519204720000000, 4.023962660000000, -0.164541570000000 ] - [ -0.301526810000000, -0.052129460000000, 3.270131230000000 ]- # 6 (Pb) - [ 3.156205090000000, 0.067768630000000, -0.436648680000000 ] - [ -0.519204720000000, 4.023962660000000, 0.164541570000000 ] - [ -0.301526810000000, 0.052129460000000, 3.270131230000000 ]- # 7 (Pb) - [ 3.156205090000000, 0.067768630000000, -0.436648680000000 ] - [ -0.519204720000000, 4.023962660000000, 0.164541570000000 ] - [ -0.301526810000000, 0.052129460000000, 3.270131230000000 ]- # 8 (Pb) - [ 3.156205090000000, -0.067768630000000, -0.436648680000000 ] - [ 0.519204720000000, 4.023962660000000, -0.164541570000000 ] - [ -0.301526810000000, -0.052129460000000, 3.270131230000000 ]- # 9 (S) - [ -2.003021590000000, -0.340605320000000, 0.007190060000000 ] - [ -0.160614220000000, -2.425031690000000, 0.493289780000000 ] - [ -0.118154890000000, 0.489109700000000, -1.954754580000000 ]- # 10 (S) - [ -1.999060940000000, 0.162981680000000, 0.105452970000000 ] - [ 0.225523870000000, -0.873861680000000, 0.312321820000000 ] - [ 0.192087890000000, 0.400659200000000, -2.753406650000000 ]- # 11 (S) - [ -2.037752060000000, 0.414581950000000, 0.101182410000000 ] - [ 0.050477650000000, -3.420168640000000, -0.376769720000000 ] - [ 0.350499830000000, -0.272109190000000, -1.584527740000000 ]- # 12 (S) - [ -2.037752060000000, -0.414581950000000, 0.101182410000000 ] - [ -0.050477650000000, -3.420168640000000, 0.376769720000000 ] - [ 0.350499830000000, 0.272109190000000, -1.584527740000000 ]- # 13 (S) - [ -2.003021590000000, 0.340605320000000, 0.007190060000000 ] - [ 0.160614220000000, -2.425031690000000, -0.493289780000000 ] - [ -0.118154890000000, -0.489109700000000, -1.954754580000000 ]- # 14 (S) - [ -1.999060940000000, -0.162981680000000, 0.105452970000000 ] - [ -0.225523870000000, -0.873861680000000, -0.312321820000000 ] - [ 0.192087890000000, -0.400659200000000, -2.753406650000000 ]- # 15 (S) - [ -2.003021590000000, -0.340605320000000, 0.007190060000000 ] - [ -0.160614220000000, -2.425031690000000, 0.493289780000000 ] - [ -0.118154890000000, 0.489109700000000, -1.954754580000000 ]- # 16 (S) - [ -1.999060940000000, -0.162981680000000, 0.105452970000000 ] - [ -0.225523870000000, -0.873861680000000, -0.312321820000000 ] - [ 0.192087890000000, -0.400659200000000, -2.753406650000000 ]- # 17 (S) - [ -2.037752060000000, -0.414581950000000, 0.101182410000000 ] - [ -0.050477650000000, -3.420168640000000, 0.376769720000000 ] - [ 0.350499830000000, 0.272109190000000, -1.584527740000000 ]- # 18 (S) - [ -2.037752060000000, 0.414581950000000, 0.101182410000000 ] - [ 0.050477650000000, -3.420168640000000, -0.376769720000000 ] - [ 0.350499830000000, -0.272109190000000, -1.584527740000000 ]- # 19 (S) - [ -2.003021590000000, 0.340605320000000, 0.007190060000000 ] - [ 0.160614220000000, -2.425031690000000, -0.493289780000000 ] - [ -0.118154890000000, -0.489109700000000, -1.954754580000000 ]- # 20 (S) - [ -1.999060940000000, 0.162981680000000, 0.105452970000000 ] - [ 0.225523870000000, -0.873861680000000, 0.312321820000000 ] - [ 0.192087890000000, 0.400659200000000, -2.753406650000000 ]dielectric_constant: - [ 7.581936900000000, 0.000000000000000, -0.134441270000000 ] - [ 0.000000000000000, 8.424495390000001, 0.000000000000000 ] - 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