mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
293 lines
11 KiB
Plaintext
293 lines
11 KiB
Plaintext
Sc GEN 12 2
|
|
8
|
|
9.00000000 1 18.44478556
|
|
-28.08765281 2 1.72227091
|
|
6.39250114 2 38.78217945
|
|
135.57316128 3 4.25767220
|
|
30.42990876 3 30.59237471
|
|
732.69856731 4 3.04901650
|
|
-839.18407578 4 3.26586693
|
|
306.02608763 4 19.55311974
|
|
8
|
|
-0.66275990 2 28.84167604
|
|
15.34001225 2 2.35022973
|
|
-2135.70086146 3 2.36887926
|
|
-272.32226474 3 1.53860208
|
|
2408.02312621 3 2.24659807
|
|
101.49528202 4 3.20659052
|
|
2308.19070504 4 1.65816906
|
|
-2392.74854053 4 1.70062176
|
|
8
|
|
253.56902450 2 1.38158346
|
|
-244.79525414 2 7.79906720
|
|
613.28437434 3 3.46268859
|
|
-167.40250936 3 1.44953060
|
|
-445.88186498 3 4.19986338
|
|
-558.92885001 4 2.84253773
|
|
-139.52186395 4 8.10103826
|
|
-860.39715397 4 5.29686620
|
|
|
|
Ti GEN 12 2
|
|
8
|
|
10.00000000 1 22.29649672
|
|
-72305.15340277 2 6.07562013
|
|
72279.39956641 2 7.08549167
|
|
-5.38004642 3 1.85317121
|
|
228.34501358 3 11.48488557
|
|
72347.84359974 4 6.58565089
|
|
-36.31015055 4 10.79509368
|
|
524.90430538 4 4.36759114
|
|
8
|
|
-1486.27686725 2 1.90199524
|
|
1504.05739312 2 3.17280244
|
|
-346.63236251 3 7.28185273
|
|
297.60206194 3 1.60782556
|
|
49.03030057 3 31.70876802
|
|
1363.17044217 4 2.57136209
|
|
173.13661454 4 15.10326471
|
|
408.87838151 4 10.51280239
|
|
8
|
|
770.58828172 2 4.79017059
|
|
-760.06500844 2 16.39428027
|
|
4131.47101858 3 2.73641831
|
|
-2.86068712 3 1.26533109
|
|
-4128.61033146 3 2.75566672
|
|
-4681.55429918 4 13.54811035
|
|
-216.64417046 4 3.18165696
|
|
-3871.27097394 4 7.38011991
|
|
|
|
V GEN 12 2
|
|
8
|
|
11.00000000 1 7.61152016
|
|
-2254.24090893 2 3.39807975
|
|
2224.02899636 2 6.97361870
|
|
-110446453.80565737 3 4.55862146
|
|
110446537.53237911 3 4.55862102
|
|
3279.23908558 4 3.96488312
|
|
110445429.80748074 4 5.79893896
|
|
-110440859.60674113 4 5.79892709
|
|
8
|
|
793493.20383269 2 1.90936932
|
|
-793472.27490442 2 1.96341714
|
|
-208.86387558 3 5.49944355
|
|
258.48298732 3 4.42141770
|
|
-49.61911175 3 2.27427679
|
|
-42873.55595686 4 1.93670396
|
|
-750668.26686351 4 13.81929388
|
|
750696.33209725 4 13.81951796
|
|
8
|
|
563.75098077 2 2.73920868
|
|
-551.25384718 2 8.34159772
|
|
565.60881231 3 6.86565518
|
|
-552.54712531 3 7.02672916
|
|
-13.06168700 3 1.72160118
|
|
766.15325384 4 5.21722741
|
|
-1341.96583800 4 3.64504781
|
|
-2478.29367021 4 6.45896159
|
|
|
|
Cr GEN 12 2
|
|
8
|
|
12.00000000 1 37.30558989
|
|
-31.65683900 2 2.72495980
|
|
-3.82112970 2 82.35078893
|
|
-1340.05228092 3 5.03605834
|
|
1787.71935961 3 8.49223479
|
|
1670.38275859 4 5.05934149
|
|
-297.67363866 4 11.22316422
|
|
-1773.64577915 4 12.78798168
|
|
8
|
|
1321.32584937 2 2.01494487
|
|
-1297.16280545 2 9.11769637
|
|
172456.79432585 3 2.74640213
|
|
-172130.54143941 3 2.73601029
|
|
-326.25288644 3 8.22966405
|
|
3318.19479259 4 8.93660753
|
|
-4964.77333719 4 4.18996691
|
|
-7518.15931266 4 8.08712175
|
|
8
|
|
426.08303476 2 2.13852920
|
|
-410.95463497 2 6.95873057
|
|
-26339.61341213 3 10.51865586
|
|
27348.01671881 3 10.59655900
|
|
-1008.40330668 3 12.57249470
|
|
-1190.97633771 4 3.81958382
|
|
-242.50982893 4 2.30397730
|
|
-515.04540222 4 8.50147041
|
|
|
|
Mn GEN 12 2
|
|
8
|
|
13.00000000 1 5.18371402
|
|
-578541.89058487 2 5.06065032
|
|
578503.38848415 2 6.70792867
|
|
-51913.84692424 3 6.17952209
|
|
51981.23520653 3 6.17539491
|
|
363344.02202434 4 6.42176078
|
|
267112.71548476 4 5.85884127
|
|
322304.52239107 4 5.30004030
|
|
8
|
|
1419.16815158 2 2.36735511
|
|
-1393.80593768 2 10.44777616
|
|
90835.30824196 3 3.38832573
|
|
-87236.54130341 3 3.33976449
|
|
-3598.76693855 3 4.59371397
|
|
-6244.54083570 4 4.53305698
|
|
1227.60592152 4 6.80451212
|
|
-6185.56255228 4 8.40561309
|
|
8
|
|
4024.75281098 2 2.94114594
|
|
-4009.68099577 2 7.86104996
|
|
6036.24229971 3 5.47734943
|
|
597.55987937 3 7.26632213
|
|
-6633.80217908 3 5.64966653
|
|
-8536.73955532 4 4.35053539
|
|
-2120.81538582 4 3.10976563
|
|
-9025.36229250 4 6.88076377
|
|
|
|
Fe GEN 12 2
|
|
8
|
|
14.00000000 1 5.12237041
|
|
-40.17016318 2 2.51511645
|
|
-1.31093574 2 68.88205922
|
|
233.53970769 3 8.04518971
|
|
-161.82652195 3 11.87602774
|
|
-1791.82033120 4 5.09693593
|
|
1599.45078669 4 4.72210640
|
|
1.03695301 4 1.70594204
|
|
8
|
|
26.70612465 2 1.98046097
|
|
0.57578912 2 129.99498266
|
|
3039.39666376 3 2.39996246
|
|
-3165.32503397 3 2.43500497
|
|
125.92837021 3 5.42607639
|
|
-291.65810402 4 8.00515516
|
|
391.88052787 4 5.38996549
|
|
27.51771082 4 21.57361672
|
|
8
|
|
624.99065580 2 2.73200743
|
|
-610.14663705 2 8.14205971
|
|
1017.89543597 3 6.81776145
|
|
-40.92293045 3 25.88593190
|
|
-976.97250552 3 5.88766735
|
|
-1433.26030940 4 3.94271278
|
|
-167.70300401 4 2.68547503
|
|
-1659.40792313 4 8.24853344
|
|
|
|
Co GEN 12 2
|
|
8
|
|
15.00000000 1 7.54679164
|
|
144513.79744165 2 3.67362404
|
|
-144558.25171900 2 4.84501436
|
|
107.53071842 3 2.40342575
|
|
5.67115611 3 26.17864786
|
|
-58433.23776581 4 3.80837544
|
|
-86187.09039425 4 4.51680318
|
|
-24877.11683436 4 4.40937071
|
|
8
|
|
95.23258759 2 2.24610518
|
|
-66.50913381 2 5.03497074
|
|
5039.10184384 3 3.22714612
|
|
106438.82887427 3 4.39051698
|
|
-111477.93071810 3 4.34028955
|
|
-3416.23892647 4 3.35420522
|
|
-108155.92422115 4 5.08283495
|
|
111451.19401338 4 5.04411598
|
|
8
|
|
595.60664332 2 4.48956443
|
|
-581.05689813 2 7.69628175
|
|
-1377.49199281 3 3.90883087
|
|
825.53641688 3 4.85597858
|
|
551.95557593 3 2.42496884
|
|
-403.44284159 4 2.48937518
|
|
360.79216631 4 7.08237042
|
|
-1755.31252545 4 7.01264199
|
|
|
|
Ni GEN 12 2
|
|
8
|
|
16.00000000 1 7.69817381
|
|
1050.11428773 2 7.53303210
|
|
-1144.28791364 2 25.60798551
|
|
13641.04856576 3 13.90272560
|
|
-13517.87778478 3 14.02243059
|
|
-99.93959073 4 5.40919366
|
|
-14590.22326277 4 19.39187326
|
|
-6702.20081903 4 10.04177364
|
|
8
|
|
-137324.04248861 2 3.00959957
|
|
137399.59146577 2 2.97820277
|
|
137895.50489379 3 3.20429852
|
|
-1036.38091066 3 8.22563766
|
|
-136859.12398313 3 3.17346613
|
|
1370.72380067 4 18.22958633
|
|
-904.80564965 4 6.63637638
|
|
-4552.45338879 4 4.01705177
|
|
8
|
|
-315.28909178 2 15.14825706
|
|
371.76324185 2 5.57172908
|
|
471.27416207 3 2.88437623
|
|
165.43855728 3 3.75784965
|
|
-636.71271936 3 3.41699124
|
|
-172.18113847 4 5.67830819
|
|
-148.24251004 4 2.70288433
|
|
-2384.29249546 4 8.91177457
|
|
|
|
Cu GEN 12 2
|
|
8
|
|
17.00000000 1 14.72121260
|
|
0.43564135 2 173.23217215
|
|
-51.26559465 2 2.58024469
|
|
3.82433122 3 80.09883693
|
|
246.43628291 3 9.08368916
|
|
6456.72306266 4 4.49885474
|
|
-6459.98303523 4 4.56436500
|
|
-53.55070822 4 20.14135032
|
|
8
|
|
-7.61322720 2 104.42478595
|
|
38.51618543 2 3.64199543
|
|
-12.00344193 3 52.46064977
|
|
288.99573247 3 4.33410703
|
|
-276.99229053 3 8.38373584
|
|
876.14551285 4 3.01347300
|
|
-1144.52462196 4 3.25680498
|
|
-386.35474053 4 59.52152812
|
|
8
|
|
142.97388030 2 48.08520852
|
|
-128.80933064 2 49.90034500
|
|
-186.15554307 3 11.18440029
|
|
180.45159943 3 5.04653753
|
|
5.70394364 3 85.01391269
|
|
101.90155258 4 3.06268644
|
|
-238.17133323 4 3.55821337
|
|
583.56858981 4 22.24622222
|
|
|
|
Zn GEN 12 2
|
|
8
|
|
18.00000000 1 16.25309578
|
|
-62.06001046 2 3.04359000
|
|
8.22443626 2 52.31604625
|
|
284.31836352 3 4.12635237
|
|
8.23736049 3 129.68855961
|
|
11442.99692797 4 7.94323624
|
|
-11664.25528103 4 7.74821809
|
|
462.64311342 4 34.44853266
|
|
8
|
|
140.30017448 2 3.16683649
|
|
-108.24959569 2 14.80839343
|
|
88.79372352 3 43.94225321
|
|
949.52154936 3 3.34122685
|
|
-1038.31527288 3 8.34153430
|
|
780.81282740 4 18.34782011
|
|
-1958.42831296 4 4.00418064
|
|
18.92059615 4 597.07325481
|
|
8
|
|
664.93623774 2 5.16678579
|
|
-651.12455824 2 11.88724380
|
|
930.96426186 3 7.96788974
|
|
-913.07841414 3 5.27302550
|
|
-17.88584772 3 127.63757255
|
|
3275.61040524 4 37.54266998
|
|
-3957.43240479 4 9.90068894
|
|
-3622.67126499 4 37.33250038
|
|
|
|
|
|
|