mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 12:55:37 +01:00
314 lines
8.4 KiB
Plaintext
314 lines
8.4 KiB
Plaintext
|
HYDROGEN
|
||
|
|
S 2
|
||
|
|
1 1.309756377 0.430128498
|
||
|
|
2 0.233135974 0.678913531
|
||
|
|
|
||
|
|
HELIUM
|
||
|
|
S 2
|
||
|
|
1 2.4328790 0.4301280
|
||
|
|
2 0.4330510 0.6789140
|
||
|
|
|
||
|
|
LITHIUM
|
||
|
|
S 2
|
||
|
|
1 6.1638450 0.4301280
|
||
|
|
2 1.0971610 0.6789140
|
||
|
|
S 2
|
||
|
|
1 0.2459160 0.0494720
|
||
|
|
2 0.0623710 0.9637820
|
||
|
|
P 2
|
||
|
|
1 0.2459160 0.5115410
|
||
|
|
2 0.0623710 0.6128200
|
||
|
|
|
||
|
|
BERYLLIUM
|
||
|
|
S 2
|
||
|
|
1 11.5356690 0.4301280
|
||
|
|
2 2.0533430 0.6789140
|
||
|
|
S 2
|
||
|
|
1 0.5081630 0.0494720
|
||
|
|
2 0.1288840 0.9637820
|
||
|
|
P 2
|
||
|
|
1 0.5081630 0.5115410
|
||
|
|
2 0.1288840 0.6128200
|
||
|
|
|
||
|
|
BORON
|
||
|
|
S 2
|
||
|
|
1 18.6568730 0.4301280
|
||
|
|
2 3.3209140 0.6789140
|
||
|
|
S 2
|
||
|
|
1 0.8645500 0.0494720
|
||
|
|
2 0.2192730 0.9637820
|
||
|
|
P 2
|
||
|
|
1 0.8645500 0.5115410
|
||
|
|
2 0.2192730 0.6128200
|
||
|
|
|
||
|
|
CARBON
|
||
|
|
S 2
|
||
|
|
1 27.38503303 0.430128498
|
||
|
|
2 4.874522052 0.678913531
|
||
|
|
S 2
|
||
|
|
1 1.1367482 0.0494718
|
||
|
|
2 0.2883094 0.9637824
|
||
|
|
P 2
|
||
|
|
1 1.1367482 0.5115407
|
||
|
|
2 0.2883094 0.6128199
|
||
|
|
|
||
|
|
NITROGEN
|
||
|
|
S 2
|
||
|
|
1 37.8964750 0.4301280
|
||
|
|
2 6.7455540 0.6789140
|
||
|
|
S 2
|
||
|
|
1 1.4610890 0.0494720
|
||
|
|
2 0.3705710 0.9637820
|
||
|
|
P 2
|
||
|
|
1 1.4610890 0.5115410
|
||
|
|
2 0.3705710 0.6128200
|
||
|
|
|
||
|
|
OXYGEN
|
||
|
|
S 2
|
||
|
|
1 49.9809710 0.4301280
|
||
|
|
2 8.8965880 0.6789140
|
||
|
|
S 2
|
||
|
|
1 1.9452370 0.0494720
|
||
|
|
2 0.4933630 0.9637820
|
||
|
|
P 2
|
||
|
|
1 1.9452370 0.5115410
|
||
|
|
2 0.4933630 0.6128200
|
||
|
|
|
||
|
|
FLUORINE
|
||
|
|
S 2
|
||
|
|
1 63.7352020 0.4301280
|
||
|
|
2 11.3448340 0.6789140
|
||
|
|
S 2
|
||
|
|
1 2.4985480 0.0494720
|
||
|
|
2 0.6336980 0.9637820
|
||
|
|
P 2
|
||
|
|
1 2.4985480 0.5115410
|
||
|
|
2 0.6336980 0.6128200
|
||
|
|
|
||
|
|
NEON
|
||
|
|
S 2
|
||
|
|
1 79.1591680 0.4301280
|
||
|
|
2 14.0902920 0.6789140
|
||
|
|
S 2
|
||
|
|
1 3.1870760 0.0494720
|
||
|
|
2 0.8083270 0.9637820
|
||
|
|
P 2
|
||
|
|
1 3.1870760 0.5115410
|
||
|
|
2 0.8083270 0.6128200
|
||
|
|
|
||
|
|
SODIUM
|
||
|
|
S 2
|
||
|
|
1 95.8910160 0.4301280
|
||
|
|
2 17.0685520 0.6789140
|
||
|
|
S 2
|
||
|
|
1 4.6533520 0.0494720
|
||
|
|
2 1.1802130 0.9637820
|
||
|
|
P 2
|
||
|
|
1 4.6533520 0.5115410
|
||
|
|
2 1.1802130 0.6128200
|
||
|
|
S 2
|
||
|
|
1 0.2840050 -0.2983990
|
||
|
|
2 0.0974390 1.2279830
|
||
|
|
P 2
|
||
|
|
1 0.2840050 0.3480470
|
||
|
|
2 0.0974390 0.7222520
|
||
|
|
|
||
|
|
MAGNESIUM
|
||
|
|
S 2
|
||
|
|
1 114.4231830 0.4301280
|
||
|
|
2 20.3672690 0.6789140
|
||
|
|
S 2
|
||
|
|
1 5.8443550 0.0494720
|
||
|
|
2 1.4822830 0.9637820
|
||
|
|
P 2
|
||
|
|
1 5.8443550 0.5115410
|
||
|
|
2 1.4822830 0.6128200
|
||
|
|
S 2
|
||
|
|
1 0.3178150 -0.2983990
|
||
|
|
2 0.1090390 1.2279830
|
||
|
|
P 2
|
||
|
|
1 0.3178150 0.3480470
|
||
|
|
2 0.1090390 0.7222520
|
||
|
|
|
||
|
|
ALUMINUM
|
||
|
|
S 2
|
||
|
|
1 134.3774610 0.4301280
|
||
|
|
2 23.9191200 0.6789140
|
||
|
|
S 2
|
||
|
|
1 7.3043300 0.0494720
|
||
|
|
2 1.8525710 0.9637820
|
||
|
|
P 2
|
||
|
|
1 7.3043300 0.5115410
|
||
|
|
2 1.8525710 0.6128200
|
||
|
|
S 2
|
||
|
|
1 0.3747870 -0.2983990
|
||
|
|
2 0.1285860 1.2279830
|
||
|
|
P 2
|
||
|
|
1 0.3747870 0.3480470
|
||
|
|
2 0.1285860 0.7222520
|
||
|
|
|
||
|
|
SILICON
|
||
|
|
S 2
|
||
|
|
1 155.9346910 0.4301280
|
||
|
|
2 27.7562960 0.6789140
|
||
|
|
S 2
|
||
|
|
1 8.9639960 0.0494720
|
||
|
|
2 2.2735060 0.9637820
|
||
|
|
P 2
|
||
|
|
1 8.9639960 0.5115410
|
||
|
|
2 2.2735060 0.6128200
|
||
|
|
S 2
|
||
|
|
1 0.4660350 -0.2983990
|
||
|
|
2 0.1598920 1.2279830
|
||
|
|
P 2
|
||
|
|
1 0.4660350 0.3480470
|
||
|
|
2 0.1598920 0.7222520
|
||
|
|
|
||
|
|
PHOSPHORUS
|
||
|
|
S 2
|
||
|
|
1 179.0948740 0.4301280
|
||
|
|
2 31.8787970 0.6789140
|
||
|
|
S 2
|
||
|
|
1 10.8341890 0.0494720
|
||
|
|
2 2.7478370 0.9637820
|
||
|
|
P 2
|
||
|
|
1 10.8341890 0.5115410
|
||
|
|
2 2.7478370 0.6128200
|
||
|
|
S 2
|
||
|
|
1 0.5872910 -0.2983990
|
||
|
|
2 0.2014940 1.2279830
|
||
|
|
P 2
|
||
|
|
1 0.5872910 0.3480470
|
||
|
|
2 0.2014940 0.7222520
|
||
|
|
|
||
|
|
SULFUR
|
||
|
|
S 2
|
||
|
|
1 203.8580090 0.4301280
|
||
|
|
2 36.2866230 0.6789140
|
||
|
|
S 2
|
||
|
|
1 12.8814430 0.0494720
|
||
|
|
2 3.2670740 0.9637820
|
||
|
|
P 2
|
||
|
|
1 12.8814430 0.5115410
|
||
|
|
2 3.2670740 0.6128200
|
||
|
|
S 2
|
||
|
|
1 0.7225530 -0.2983990
|
||
|
|
2 0.2479010 1.2279830
|
||
|
|
P 2
|
||
|
|
1 0.7225530 0.3480470
|
||
|
|
2 0.2479010 0.7222520
|
||
|
|
|
||
|
|
CHLORINE
|
||
|
|
S 2
|
||
|
|
1 229.9441040 0.4301280
|
||
|
|
2 40.9299350 0.6789140
|
||
|
|
S 2
|
||
|
|
1 15.0576100 0.0494720
|
||
|
|
2 3.8190080 0.9637820
|
||
|
|
P 2
|
||
|
|
1 15.0576100 0.5115410
|
||
|
|
2 3.8190080 0.6128200
|
||
|
|
S 2
|
||
|
|
1 0.8883460 -0.2983990
|
||
|
|
2 0.3047830 1.2279830
|
||
|
|
P 2
|
||
|
|
1 0.8883460 0.3480470
|
||
|
|
2 0.3047830 0.7222520
|
||
|
|
|
||
|
|
ARGON
|
||
|
|
S 2
|
||
|
|
1 257.8966190 0.4301280
|
||
|
|
2 45.9054680 0.6789140
|
||
|
|
S 2
|
||
|
|
1 17.4552940 0.0494720
|
||
|
|
2 4.4271240 0.9637820
|
||
|
|
P 2
|
||
|
|
1 17.4552940 0.5115410
|
||
|
|
2 4.4271240 0.6128200
|
||
|
|
S 2
|
||
|
|
1 1.0530930 -0.2983990
|
||
|
|
2 0.3613060 1.2279830
|
||
|
|
P 2
|
||
|
|
1 1.0530930 0.3480470
|
||
|
|
2 0.3613060 0.7222520
|
||
|
|
|
||
|
|
POTASSIUM
|
||
|
|
S 2
|
||
|
|
1 295.0121465 0.4301284983
|
||
|
|
2 52.51201337 0.6789135305
|
||
|
|
S 2
|
||
|
|
1 20.2525924 0.0494718
|
||
|
|
2 5.1365922 0.9637824
|
||
|
|
P 2
|
||
|
|
1 20.2525924 0.5115407
|
||
|
|
2 5.1365922 0.6128199
|
||
|
|
S 2
|
||
|
|
1 1.4669665 -0.2983986
|
||
|
|
2 0.5033015 1.2279829
|
||
|
|
P 2
|
||
|
|
1 1.4669665 0.3480472
|
||
|
|
2 0.5033015 0.7222523
|
||
|
|
S 2
|
||
|
|
1 0.2540481 -0.6615603
|
||
|
|
2 0.1022398 1.5107541
|
||
|
|
P 2
|
||
|
|
1 0.2540481 0.1309891
|
||
|
|
2 0.1022398 0.8946431
|
||
|
|
|
||
|
|
CALCIUM
|
||
|
|
S 2
|
||
|
|
1 326.5671727 0.4301284983
|
||
|
|
2 58.12879211 0.6789135305
|
||
|
|
S 2
|
||
|
|
1 23.0191510 0.0494718
|
||
|
|
2 5.8382645 0.9637824
|
||
|
|
P 2
|
||
|
|
1 23.0191510 0.5115407
|
||
|
|
2 5.8382645 0.6128199
|
||
|
|
S 2
|
||
|
|
1 1.7574695 -0.2983986
|
||
|
|
2 0.6029702 1.2279829
|
||
|
|
P 2
|
||
|
|
1 1.7574695 0.3480472
|
||
|
|
2 0.6029702 0.7222523
|
||
|
|
S 2
|
||
|
|
1 0.2297850 -0.6615603
|
||
|
|
2 0.0924753 1.5107541
|
||
|
|
P 2
|
||
|
|
1 0.2297850 0.1309891
|
||
|
|
2 0.0924753 0.8946431
|
||
|
|
|
||
|
|
STRONTIUM
|
||
|
|
S 2
|
||
|
|
1 1185.7623300 0.4301284983
|
||
|
|
2 211.0650970 0.6789135305
|
||
|
|
S 2
|
||
|
|
1 101.8394821 0.0494718
|
||
|
|
2 25.8291818 0.9637824
|
||
|
|
P 2
|
||
|
|
1 101.8394821 0.5115407
|
||
|
|
2 25.8291818 0.6128199
|
||
|
|
S 2
|
||
|
|
1 12.5441116 -0.3121717
|
||
|
|
2 3.8797320 1.2253984
|
||
|
|
P 2
|
||
|
|
1 12.5441116 0.2940025
|
||
|
|
2 3.8797320 0.7800416
|
||
|
|
S 2
|
||
|
|
1 1.2405610 -0.6615603
|
||
|
|
2 0.4992547 1.5107541
|
||
|
|
P 2
|
||
|
|
1 1.2405610 0.1309891
|
||
|
|
2 0.4992547 0.8946431
|
||
|
|
S 2
|
||
|
|
1 0.2632281 -1.0936898
|
||
|
|
2 0.1273435 1.8813747
|
||
|
|
P 2
|
||
|
|
1 0.2632281 -0.1047404
|
||
|
|
2 0.1273435 1.0876268
|
||
|
|
D 2
|
||
|
|
1 12.54411156 0.6006042500
|
||
|
|
2 3.879731996 0.5292040571
|
||
|
|
|
||
|
|
|