Mercury Basis-Sets:
280 6 INPUT 20. 6 8 8 8 8 0 447.189800 -54.985258 -1 129.167900 -451.699333 0 40.926900 -158.272432 0 14.064900 -81.474892 0 5.612000 -14.016169 0 2.261900 -.945756 0 41.914100 6.852801 -2 46.423800 35.777025 -1 17.265400 429.541681 0 10.368400 -358.648234 0 6.544800 454.723305 0 4.367300 -201.981951 0 3.299500 91.191325 0 2.835700 -25.160120 0 38.386900 5.870535 -2 37.172000 33.641006 -1 13.725000 371.703600 0 8.602600 -379.296056 0 5.539100 427.213635 0 3.778400 -208.319952 0 2.887300 101.145418 0 2.494500 -29.687648 0 28.095700 7.874576 -2 26.724300 27.917931 -1 10.026400 342.558191 0 6.331600 -357.079302 0 4.113400 337.589915 0 2.835100 -181.202595 0 2.152500 93.632888 0 1.863200 -29.977787 0 55.558000 4.220232 -2 12.026800 56.038799 -1 8.204100 -186.244192 0 5.361800 376.673762 0 3.484600 -360.876636 0 2.401100 259.853040 0 1.812500 -132.285709 0 1.558000 41.199378 0 0 0 4 2. 1. 2.4957 -3.9767 2.0665 4.4020 0.5553 0.4052 0.1736 -0.0257 0 2 4 6. 1. 3.7197 -0.5567 2.4806 0.7352 1.0219 0.6120 0.4514 0.1716 0 3 3 10. 1. 1.4419 0.5040 0.5554 0.4601 0.2163 0.1907 0 3 1 0. 1. 0.124 1 0 0 4 2. 1. 2.4957 1.8030 2.0665 -2.1123 0.5553 -0.2639 0.1736 0.6512 0 1 1 0.0 1.0 0.12 1.0 1.0 R. Weihrich, I. Anusca, M. Zabel, ``Halbantiperovskites: on the crystal structure of the shandites (Ni3In2S2) and their structure relations to Hg3S2Cl2 and K2Sn2O3.'', Anorg. Allg. Chem. 631, 1463--1470 (2005) Note: ECP modified from Hay and Wadt, JCP 82, 1985
280 11 INPUT 20. 0 2 4 4 2 2 12.413071 275.774797 0 6.897913 49.267898 0 11.310320 80.506984 0 10.210773 161.034824 0 5.939804 9.083416 0 5.019755 18.367773 0 8.407895 51.137256 0 8.214086 76.707459 0 4.012612 6.561821 0 3.795398 9.818070 0 3.273106 9.429001 0 3.208321 12.494856 0 4.485296 -6.338414 0 4.513200 -8.099863 0 0 0 3 2 1.0 48.0137869900 0.005800816491 21.2398750950 -0.173281652350 15.8761008790 0.364166850340 0 0 1 2 1.0 5.75903016000 1.000000000000 0 0 1 0 1.0 1.09413075000 1.000000000000 0 0 1 0 1.0 0.15391724000 1.000000000000 0 2 4 6 1.0 17.5000000000 -0.086457187331 15.2525948550 0.153273182340 6.44047151690 -0.302749552490 1.81801599200 0.543612850260 0 2 1 0 1.0 0.76252216000 1.000000000000 0 2 1 0 1.0 0.23979495000 1.000000000000 0 3 4 10 1.0 10.0281977010 0.039922353165 7.59206614930 -0.094774230522 1.91442561180 0.311641574630 0.88641552102 0.455670784060 0 3 1 0 1.0 0.65496994000 1.000000000000 0 3 1 0 1.0 0.25845433000 1.000000000000 0 4 1 0 1.0 0.69569000000 1.000000000000 J. Laun, T. Bredow "BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the sixth period for solid-state calculations", J. Comput. Chem. (2021) https://doi.org/10.1002/jcc.26521
280 11 STUTSC 0 0 3 2 1.0 48.0137869900 0.005800816491 21.2398750950 -0.173281652350 15.8761008790 0.364166850340 0 0 1 2 1.0 5.75903016000 1.000000000000 0 0 1 0 1.0 1.09413075000 1.000000000000 0 0 1 0 1.0 0.15391724000 1.000000000000 0 2 4 6 1.0 17.5000000000 -0.086457187331 15.2525948550 0.153273182340 6.44047151690 -0.302749552490 1.81801599200 0.543612850260 0 2 1 0 1.0 0.76252216000 1.000000000000 0 2 1 0 1.0 0.23979495000 1.000000000000 0 3 4 10 1.0 10.0281977010 0.039922353165 7.59206614930 -0.094774230522 1.91442561180 0.311641574630 0.88641552102 0.455670784060 0 3 1 0 1.0 0.65496994000 1.000000000000 0 3 1 0 1.0 0.25845433000 1.000000000000 0 4 1 0 1.0 0.69569000000 1.000000000000 J. Laun, T. Bredow J. Comput. Chem. (2022), 43:839-846 "BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the fifth period for solid-state calculation", DOI: 10.1002/jcc.26839 Desmarais, J. K., Flament, J. P., Erba, A. (2020). Spin-orbit coupling in periodic systems with broken time-reversal symmetry: Formal and computational aspects. Physical Review B, 101(23), 235142. Note: To be used with CRYSTAL23