Indium Basis-Sets:
249 3 DURAND 0 1 2 3.0 0.0 0.611613 -0.470636 -0.069553 0.203043 0.781470 0.381890 0 1 1 0.0 0.0 0.10 1.0 1.0 0 3 1 0.0 0.0 0.30 1.0 M. Causa', R. Dovesi and C. Roetti, ``Pseudopotential Hartree-Fock study of seventeen III-V and IV-IV semiconductors'', Phys. Rev. B 43, 11937-11943 (1991).
249 9
INPUT
21. 0 2 4 4 2 0
15.392822 281.122350 0
8.055864 61.901470 0
13.928672 67.462154 0
13.347234 134.949250 0
7.614132 14.746140 0
7.318365 29.639262 0
14.034715 35.493254 0
14.511616 53.178773 0
5.550550 9.177281 0
5.059415 12.392410 0
12.539056 -13.728078 0
12.552561 -18.206866 0
0 0 6 2. 1.
265.131000 0.770000000E-03
25.5694000 -0.527910000E-01
16.0041000 0.259343000
6.81885000 -0.739289000
1.66676000 0.885773000
0.769232000 0.442592000
0 0 6 2. 1.
265.131000 -0.230000000E-03
25.5694000 0.140880000E-01
16.0041000 -0.786150000E-01
6.81885000 0.252864000
1.66676000 -0.415545000
0.769232000 -0.296647000
0 0 1 1. 1.
0.250000000 1.00000000
0 0 1 0. 1.
0.120000000 1.00000000
0 2 5 6. 1.
14.4691000 0.901770000E-01
9.28083000 -0.267642000
2.08201000 0.664483000
0.844314000 0.461690000
0.186900000 0.270590000E-01
0 2 5 1. 1.
14.4691000 -0.190230000E-01
9.28083000 0.591570000E-01
2.08201000 -0.180749000
0.844314000 -0.114582000
0.186900000 0.440739000
0 2 1 0. 1.
0.120000000 1.00000000
0 3 5 10. 1.
30.7879000 0.576600000E-02
19.2555000 -0.107080000E-01
3.19662000 0.293860000
1.33210000 0.510869000
0.504619000 0.341519000
0 3 1 0. 1.
0.149800000 1.00000000
For calculations with HF and hybrid functionals,
it is strongly suggested to use:
TOLINTEG
7 7 7 9 30
Heyd, J.; Peralta, J. E.; Scuseria, G. E.; Martin, R. L.
Energy Band Gaps and Lattice Parameters Evaluated with the
Heyd-Scuseria-Ernzerhof Screened Hybrid Functional.
J. Chem. Phys. 2005, 123, 174101
Recently used:
P. Pernot, B. Civalleri, D. Presti, A. Savin
Prediction uncertainty of density functional approximations for
properties of crystals with cubic symmetry
J. Phys. Chem. A 119 (2015) 5288-5304
In_9763111-631_Rothballer_2013
49 10
0 0 9 2.0 1.0229
3806666.0 0.0000487
565677.0 0.000386
122672.0 0.00225
31208.0 0.0112
8973.58 0.0464
2855.32 0.1551
1009.92 0.3512
400.013 0.427
167.569 0.1887
0 1 7 8.0 1.0262
11017.4 -0.00033 0.00104
2546.93 -0.00642 0.00957
778.611 -0.0539 0.0566
275.526 -0.1475 0.2171
110.525 0.1374 0.4533
50.5711 0.6125 0.4345
24.3037 0.4209 0.1836
0 1 6 8.0 1.0314
239.102 0.00648 -0.0146
92.7375 -0.0325 -0.0705
39.0152 -0.3244 0.0317
17.4499 0.0117 0.8767
8.1698 0.9158 1.2929
3.9132 0.4324 0.441
0 3 6 10.0 1.0
342.52 0.0128
102.01 0.0894
38.0838 0.2915
15.6905 0.4663
6.77 0.3293
2.7107 0.0554
0 1 3 8.0 1.0
6.5969 -4.5838 -0.0762
3.1744 1.9149 0.5664
1.4127 9.9244 0.8942
0 1 1 3.0 1.0
0.6351 1.0 1.0
0 3 3 10.0 1.0
5.0783 0.1939
1.9711 0.5072
0.7589 0.4477
0 3 1 0.0 1.0
0.315 1.0
0 1 1 0.0 1.0
0.285 1.0 1.0
0 1 1 0.0 1.0
0.14 1.0 1.0
Recently used in:
J. Rothballer, F. Bachhuber, S. M. Rommel, T. Söhnel, R. Weihrich.
Origin and effect of In-Sn ordering in InSnCo3S2: a neutron diffraction and DFT study.
RSC Adv. 2014, 4, 42183-42189.
F. Pielnhofer, F. Bachhuber, J. Rothballer, F. M. Schappacher, R. Pöttgen, R. Weihrich
Half Antiperovskites VI: On the Substitution Effects in Shandites InxSn2–xCo3S2
Z. Anorg. Allg. Chem. 2014, 640, 286-294.
J. Rothballer, F. Bachhuber, F. Pielnhofer, S. M. Schappacher, R. Pöttgen, R. Weihrich:
Metal to semiconductor transition and In–Sn Ordering of InSnCo3S2 - X-ray, 119Sn-Mößbauer-spectroscopic, and DFT studies
Europ. J. Inorg. Chem. 2013, 2, 248–255.
249 9 INPUT 21. 0 2 4 4 2 0 15.392822 281.122350 0 8.055864 61.901470 0 13.928672 67.462154 0 13.347234 134.949250 0 7.614132 14.746140 0 7.318365 29.639262 0 14.034715 35.493254 0 14.511616 53.178773 0 5.550550 9.177281 0 5.059415 12.392410 0 12.539056 -13.728078 0 12.552561 -18.206866 0 0 0 6 2 1.0 283.522974450 0.000701321414 23.3242821010 -0.090887432418 16.8680268440 0.280968251770 6.78664981370 -0.706978324520 1.67825960160 0.986716449130 0.78396870439 0.625685763020 0 0 2 2 1.0 1.82766547750 -0.341516402490 0.83753492534 -0.596967243340 0 0 1 0 1.0 0.30746650000 1.000000000000 0 2 4 6 1.0 14.6991918260 0.092248042349 8.87090380510 -0.324370293000 1.13429058890 0.611622170180 0.52667652433 0.176096403860 0 2 1 1 1.0 1.92844340000 1.000000000000 0 2 1 0 1.0 0.76607280000 1.000000000000 0 3 5 10 1.0 31.3786559260 0.005400700472 18.2900463260 -0.011208558948 3.25518945900 0.303845191610 1.38748425840 0.540781099790 0.54248962672 0.382326800380 0 3 1 0 1.0 0.95086790000 1.000000000000 0 3 1 0 1.0 0.19069890000 1.000000000000 J. Laun, D. V. Oliveira, T. Bredow J. Comput. Chem. 39 (2018) 1285-1290 " Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations ", DOI: 10.1002/jcc.25195
249 12 INPUT 21. 0 2 4 4 2 0 15.392822 281.122350 0 8.055864 61.901470 0 13.928672 67.462154 0 13.347234 134.949250 0 7.614132 14.746140 0 7.318365 29.639262 0 14.034715 35.493254 0 14.511616 53.178773 0 5.550550 9.177281 0 5.059415 12.392410 0 12.539056 -13.728078 0 12.552561 -18.206866 0 0 0 4 2 1 847.79276774 0.00012432052471 72.041054824 0.00236003676070 41.061316522 -0.00855882994530 12.407609713 0.62952032489000 0 0 2 2 1 11.640316941 1.55434292000000 6.3695642727 0.67492488361000 0 0 1 0 1 1.4405207000 1.00000000000000 0 0 1 0 1 0.3197787000 1.00000000000000 0 2 3 6 1 268.28136685 0.00011542193636 14.781553782 0.07777983029200 8.8041476194 -0.28332389472000 0 2 3 1 1 2.3717277227 0.47896111744000 1.1927065422 0.48293819961000 0.5835281204 0.16843883728000 0 2 1 0 1 0.2841177000 1.00000000000000 0 2 1 0 1 0.1500026000 1.00000000000000 0 3 6 10 1 94.282575063 0.00043652729696 19.716431102 0.63918753088000 19.600106824 -0.64663115577000 3.5643186737 0.21187579614000 1.7017801400 0.42129321741000 0.7645661553 0.38418127707000 0 3 1 0 1 0.5329607600 1.00000000000000 0 3 1 0 1 0.3870051000 1.00000000000000 0 3 1 0 1 0.1657772000 1.00000000000000 J. Laun, D. V. Oliveira, T. Bredow J. Comput. Chem. 39 (2018) 1285-1290 " Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations ", DOI: 10.1002/jcc.25195
249 12 INPUT 21. 0 2 4 4 2 0 15.392822 281.122350 0 8.055864 61.901470 0 13.928672 67.462154 0 13.347234 134.949250 0 7.614132 14.746140 0 7.318365 29.639262 0 14.034715 35.493254 0 14.511616 53.178773 0 5.550550 9.177281 0 5.059415 12.392410 0 12.539056 -13.728078 0 12.552561 -18.206866 0 0 0 4 2 1 847.79276774 0.00012432052471 72.041054824 0.00236003676070 41.061316522 -0.00855882994530 12.407609713 0.62952032489000 0 0 2 2 1 11.640316941 1.55434292000000 6.3695642727 0.67492488361000 0 0 2 0 1.0 2.3993232000 0.81602366100000 1.0042563000 0.68397633900000 0 0 1 0 1 0.1493536000 1.00000000000000 0 2 3 6 1 268.28136685 0.00011542193636 14.781553782 0.07777983029200 8.8041476194 -0.28332389472000 0 2 3 1 1 2.3717277227 0.47896111744000 1.1927065422 0.48293819961000 0.5835281204 0.16843883728000 0 2 1 0 1 0.3123694000 1.00000000000000 0 2 1 0 1 0.1207702000 1.00000000000000 0 3 6 10 1 94.282575063 0.00043652729696 19.716431102 0.63918753088000 19.600106824 -0.64663115577000 3.5643186737 0.21187579614000 1.7017801400 0.42129321741000 0.7645661553 0.38418127707000 0 3 1 0 1 0.5776793000 1.00000000000000 0 3 1 0 1 0.2839258000 1.00000000000000 0 3 1 0 1 0.1521716000 1.00000000000000 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
249 12 STUTSC 0 0 4 2 1 847.79276774 0.00012432052471 72.041054824 0.00236003676070 41.061316522 -0.00855882994530 12.407609713 0.62952032489000 0 0 2 2 1 11.640316941 1.55434292000000 6.3695642727 0.67492488361000 0 0 2 0 1.0 2.3993232000 0.81602366100000 1.0042563000 0.68397633900000 0 0 1 0 1 0.1493536000 1.00000000000000 0 2 3 6 1 268.28136685 0.00011542193636 14.781553782 0.07777983029200 8.8041476194 -0.28332389472000 0 2 3 1 1 2.3717277227 0.47896111744000 1.1927065422 0.48293819961000 0.5835281204 0.16843883728000 0 2 1 0 1 0.3123694000 1.00000000000000 0 2 1 0 1 0.1207702000 1.00000000000000 0 3 6 10 1 94.282575063 0.00043652729696 19.716431102 0.63918753088000 19.600106824 -0.64663115577000 3.5643186737 0.21187579614000 1.7017801400 0.42129321741000 0.7645661553 0.38418127707000 0 3 1 0 1 0.5776793000 1.00000000000000 0 3 1 0 1 0.2839258000 1.00000000000000 0 3 1 0 1 0.1521716000 1.00000000000000 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