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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00

Corrected pseudos

This commit is contained in:
Anthony Scemama 2016-04-04 12:25:47 +02:00
parent 809cf9b045
commit 177bcb0854

View File

@ -1,290 +1,292 @@
Sc GEN 12 2 Sc GEN 12 2
8 8
1 18.44478556 9.00000000 9.00000000 1 18.44478556
2 1.72227091 -28.08765281 -28.08765281 2 1.72227091
2 38.78217945 6.39250114 6.39250114 2 38.78217945
3 4.25767220 135.57316128 135.57316128 3 4.25767220
3 30.59237471 30.42990876 30.42990876 3 30.59237471
4 3.04901650 732.69856731 732.69856731 4 3.04901650
4 3.26586693 -839.18407578 -839.18407578 4 3.26586693
4 19.55311974 306.02608763 306.02608763 4 19.55311974
8 8
2 28.84167604 -0.66275990 -0.66275990 2 28.84167604
2 2.35022973 15.34001225 15.34001225 2 2.35022973
3 2.36887926 -2135.70086146 -2135.70086146 3 2.36887926
3 1.53860208 -272.32226474 -272.32226474 3 1.53860208
3 2.24659807 2408.02312621 2408.02312621 3 2.24659807
4 3.20659052 101.49528202 101.49528202 4 3.20659052
4 1.65816906 2308.19070504 2308.19070504 4 1.65816906
4 1.70062176 -2392.74854053 -2392.74854053 4 1.70062176
8 8
2 1.38158346 253.56902450 253.56902450 2 1.38158346
2 7.79906720 -244.79525414 -244.79525414 2 7.79906720
3 3.46268859 613.28437434 613.28437434 3 3.46268859
3 1.44953060 -167.40250936 -167.40250936 3 1.44953060
3 4.19986338 -445.88186498 -445.88186498 3 4.19986338
4 2.84253773 -558.92885001 -558.92885001 4 2.84253773
4 8.10103826 -139.52186395 -139.52186395 4 8.10103826
4 5.29686620 -860.39715397 -860.39715397 4 5.29686620
Ti GEN 12 2 Ti GEN 12 2
8 8
1 22.29649672 10.00000000 10.00000000 1 22.29649672
2 6.07562013 -72305.15340277 -72305.15340277 2 6.07562013
2 7.08549167 72279.39956641 72279.39956641 2 7.08549167
3 1.85317121 -5.38004642 -5.38004642 3 1.85317121
3 11.48488557 228.34501358 228.34501358 3 11.48488557
4 6.58565089 72347.84359974 72347.84359974 4 6.58565089
4 10.79509368 -36.31015055 -36.31015055 4 10.79509368
4 4.36759114 524.90430538 524.90430538 4 4.36759114
8 8
2 1.90199524 -1486.27686725 -1486.27686725 2 1.90199524
2 3.17280244 1504.05739312 1504.05739312 2 3.17280244
3 7.28185273 -346.63236251 -346.63236251 3 7.28185273
3 1.60782556 297.60206194 297.60206194 3 1.60782556
3 31.70876802 49.03030057 49.03030057 3 31.70876802
4 2.57136209 1363.17044217 1363.17044217 4 2.57136209
4 15.10326471 173.13661454 173.13661454 4 15.10326471
4 10.51280239 408.87838151 408.87838151 4 10.51280239
8 8
2 4.79017059 770.58828172 770.58828172 2 4.79017059
2 16.39428027 -760.06500844 -760.06500844 2 16.39428027
3 2.73641831 4131.47101858 4131.47101858 3 2.73641831
3 1.26533109 -2.86068712 -2.86068712 3 1.26533109
3 2.75566672 -4128.61033146 -4128.61033146 3 2.75566672
4 13.54811035 -4681.55429918 -4681.55429918 4 13.54811035
4 3.18165696 -216.64417046 -216.64417046 4 3.18165696
4 7.38011991 -3871.27097394 -3871.27097394 4 7.38011991
V GEN 12 2 V GEN 12 2
8 8
1 7.61152016 11.00000000 11.00000000 1 7.61152016
2 3.39807975 -2254.24090893 -2254.24090893 2 3.39807975
2 6.97361870 2224.02899636 2224.02899636 2 6.97361870
3 4.55862146 -110446453.80565737 -110446453.80565737 3 4.55862146
3 4.55862102 110446537.53237911 110446537.53237911 3 4.55862102
4 3.96488312 3279.23908558 3279.23908558 4 3.96488312
4 5.79893896 110445429.80748074 110445429.80748074 4 5.79893896
4 5.79892709 -110440859.60674113 -110440859.60674113 4 5.79892709
8 8
2 1.90936932 793493.20383269 793493.20383269 2 1.90936932
2 1.96341714 -793472.27490442 -793472.27490442 2 1.96341714
3 5.49944355 -208.86387558 -208.86387558 3 5.49944355
3 4.42141770 258.48298732 258.48298732 3 4.42141770
3 2.27427679 -49.61911175 -49.61911175 3 2.27427679
4 1.93670396 -42873.55595686 -42873.55595686 4 1.93670396
4 13.81929388 -750668.26686351 -750668.26686351 4 13.81929388
4 13.81951796 750696.33209725 750696.33209725 4 13.81951796
8 8
2 2.73920868 563.75098077 563.75098077 2 2.73920868
2 8.34159772 -551.25384718 -551.25384718 2 8.34159772
3 6.86565518 565.60881231 565.60881231 3 6.86565518
3 7.02672916 -552.54712531 -552.54712531 3 7.02672916
3 1.72160118 -13.06168700 -13.06168700 3 1.72160118
4 5.21722741 766.15325384 766.15325384 4 5.21722741
4 3.64504781 -1341.96583800 -1341.96583800 4 3.64504781
4 6.45896159 -2478.29367021 -2478.29367021 4 6.45896159
Cr GEN 12 2 Cr GEN 12 2
8 8
1 37.30558989 12.00000000 12.00000000 1 37.30558989
2 2.72495980 -31.65683900 -31.65683900 2 2.72495980
2 82.35078893 -3.82112970 -3.82112970 2 82.35078893
3 5.03605834 -1340.05228092 -1340.05228092 3 5.03605834
3 8.49223479 1787.71935961 1787.71935961 3 8.49223479
4 5.05934149 1670.38275859 1670.38275859 4 5.05934149
4 11.22316422 -297.67363866 -297.67363866 4 11.22316422
4 12.78798168 -1773.64577915 -1773.64577915 4 12.78798168
8 8
2 2.01494487 1321.32584937 1321.32584937 2 2.01494487
2 9.11769637 -1297.16280545 -1297.16280545 2 9.11769637
3 2.74640213 172456.79432585 172456.79432585 3 2.74640213
3 2.73601029 -172130.54143941 -172130.54143941 3 2.73601029
3 8.22966405 -326.25288644 -326.25288644 3 8.22966405
4 8.93660753 3318.19479259 3318.19479259 4 8.93660753
4 4.18996691 -4964.77333719 -4964.77333719 4 4.18996691
4 8.08712175 -7518.15931266 -7518.15931266 4 8.08712175
8 8
2 2.13852920 426.08303476 426.08303476 2 2.13852920
2 6.95873057 -410.95463497 -410.95463497 2 6.95873057
3 10.51865586 -26339.61341213 -26339.61341213 3 10.51865586
3 10.59655900 27348.01671881 27348.01671881 3 10.59655900
3 12.57249470 -1008.40330668 -1008.40330668 3 12.57249470
4 3.81958382 -1190.97633771 -1190.97633771 4 3.81958382
4 2.30397730 -242.50982893 -242.50982893 4 2.30397730
4 8.50147041 -515.04540222 -515.04540222 4 8.50147041
Mn GEN 12 2 Mn GEN 12 2
8 8
1 5.18371402 13.00000000 13.00000000 1 5.18371402
2 5.06065032 -578541.89058487 -578541.89058487 2 5.06065032
2 6.70792867 578503.38848415 578503.38848415 2 6.70792867
3 6.17952209 -51913.84692424 -51913.84692424 3 6.17952209
3 6.17539491 51981.23520653 51981.23520653 3 6.17539491
4 6.42176078 363344.02202434 363344.02202434 4 6.42176078
4 5.85884127 267112.71548476 267112.71548476 4 5.85884127
4 5.30004030 322304.52239107 322304.52239107 4 5.30004030
8 8
2 2.36735511 1419.16815158 1419.16815158 2 2.36735511
2 10.44777616 -1393.80593768 -1393.80593768 2 10.44777616
3 3.38832573 90835.30824196 90835.30824196 3 3.38832573
3 3.33976449 -87236.54130341 -87236.54130341 3 3.33976449
3 4.59371397 -3598.76693855 -3598.76693855 3 4.59371397
4 4.53305698 -6244.54083570 -6244.54083570 4 4.53305698
4 6.80451212 1227.60592152 1227.60592152 4 6.80451212
4 8.40561309 -6185.56255228 -6185.56255228 4 8.40561309
8 8
2 2.94114594 4024.75281098 4024.75281098 2 2.94114594
2 7.86104996 -4009.68099577 -4009.68099577 2 7.86104996
3 5.47734943 6036.24229971 6036.24229971 3 5.47734943
3 7.26632213 597.55987937 597.55987937 3 7.26632213
3 5.64966653 -6633.80217908 -6633.80217908 3 5.64966653
4 4.35053539 -8536.73955532 -8536.73955532 4 4.35053539
4 3.10976563 -2120.81538582 -2120.81538582 4 3.10976563
4 6.88076377 -9025.36229250 -9025.36229250 4 6.88076377
Fe GEN 12 2 Fe GEN 12 2
8 8
1 5.12237041 14.00000000 14.00000000 1 5.12237041
2 2.51511645 -40.17016318 -40.17016318 2 2.51511645
2 68.88205922 -1.31093574 -1.31093574 2 68.88205922
3 8.04518971 233.53970769 233.53970769 3 8.04518971
3 11.87602774 -161.82652195 -161.82652195 3 11.87602774
4 5.09693593 -1791.82033120 -1791.82033120 4 5.09693593
4 4.72210640 1599.45078669 1599.45078669 4 4.72210640
4 1.70594204 1.03695301 1.03695301 4 1.70594204
8 8
2 1.98046097 26.70612465 26.70612465 2 1.98046097
2 129.99498266 0.57578912 0.57578912 2 129.99498266
3 2.39996246 3039.39666376 3039.39666376 3 2.39996246
3 2.43500497 -3165.32503397 -3165.32503397 3 2.43500497
3 5.42607639 125.92837021 125.92837021 3 5.42607639
4 8.00515516 -291.65810402 -291.65810402 4 8.00515516
4 5.38996549 391.88052787 391.88052787 4 5.38996549
4 21.57361672 27.51771082 27.51771082 4 21.57361672
8 8
2 2.73200743 624.99065580 624.99065580 2 2.73200743
2 8.14205971 -610.14663705 -610.14663705 2 8.14205971
3 6.81776145 1017.89543597 1017.89543597 3 6.81776145
3 25.88593190 -40.92293045 -40.92293045 3 25.88593190
3 5.88766735 -976.97250552 -976.97250552 3 5.88766735
4 3.94271278 -1433.26030940 -1433.26030940 4 3.94271278
4 2.68547503 -167.70300401 -167.70300401 4 2.68547503
4 8.24853344 -1659.40792313 -1659.40792313 4 8.24853344
Co GEN 12 2 Co GEN 12 2
8 8
1 7.54679164 15.00000000 15.00000000 1 7.54679164
2 3.67362404 144513.79744165 144513.79744165 2 3.67362404
2 4.84501436 -144558.25171900 -144558.25171900 2 4.84501436
3 2.40342575 107.53071842 107.53071842 3 2.40342575
3 26.17864786 5.67115611 5.67115611 3 26.17864786
4 3.80837544 -58433.23776581 -58433.23776581 4 3.80837544
4 4.51680318 -86187.09039425 -86187.09039425 4 4.51680318
4 4.40937071 -24877.11683436 -24877.11683436 4 4.40937071
8 8
2 2.24610518 95.23258759 95.23258759 2 2.24610518
2 5.03497074 -66.50913381 -66.50913381 2 5.03497074
3 3.22714612 5039.10184384 5039.10184384 3 3.22714612
3 4.39051698 106438.82887427 106438.82887427 3 4.39051698
3 4.34028955 -111477.93071810 -111477.93071810 3 4.34028955
4 3.35420522 -3416.23892647 -3416.23892647 4 3.35420522
4 5.08283495 -108155.92422115 -108155.92422115 4 5.08283495
4 5.04411598 111451.19401338 111451.19401338 4 5.04411598
8 8
2 4.48956443 595.60664332 595.60664332 2 4.48956443
2 7.69628175 -581.05689813 -581.05689813 2 7.69628175
3 3.90883087 -1377.49199281 -1377.49199281 3 3.90883087
3 4.85597858 825.53641688 825.53641688 3 4.85597858
3 2.42496884 551.95557593 551.95557593 3 2.42496884
4 2.48937518 -403.44284159 -403.44284159 4 2.48937518
4 7.08237042 360.79216631 360.79216631 4 7.08237042
4 7.01264199 -1755.31252545 -1755.31252545 4 7.01264199
Ni GEN 12 2 Ni GEN 12 2
8 8
1 7.69817381 16.00000000 16.00000000 1 7.69817381
2 7.53303210 1050.11428773 1050.11428773 2 7.53303210
2 25.60798551 -1144.28791364 -1144.28791364 2 25.60798551
3 13.90272560 13641.04856576 13641.04856576 3 13.90272560
3 14.02243059 -13517.87778478 -13517.87778478 3 14.02243059
4 5.40919366 -99.93959073 -99.93959073 4 5.40919366
4 19.39187326 -14590.22326277 -14590.22326277 4 19.39187326
4 10.04177364 -6702.20081903 -6702.20081903 4 10.04177364
8 8
2 3.00959957 -137324.04248861 -137324.04248861 2 3.00959957
2 2.97820277 137399.59146577 137399.59146577 2 2.97820277
3 3.20429852 137895.50489379 137895.50489379 3 3.20429852
3 8.22563766 -1036.38091066 -1036.38091066 3 8.22563766
3 3.17346613 -136859.12398313 -136859.12398313 3 3.17346613
4 18.22958633 1370.72380067 1370.72380067 4 18.22958633
4 6.63637638 -904.80564965 -904.80564965 4 6.63637638
4 4.01705177 -4552.45338879 -4552.45338879 4 4.01705177
8 8
2 15.14825706 -315.28909178 -315.28909178 2 15.14825706
2 5.57172908 371.76324185 371.76324185 2 5.57172908
3 2.88437623 471.27416207 471.27416207 3 2.88437623
3 3.75784965 165.43855728 165.43855728 3 3.75784965
3 3.41699124 -636.71271936 -636.71271936 3 3.41699124
4 5.67830819 -172.18113847 -172.18113847 4 5.67830819
4 2.70288433 -148.24251004 -148.24251004 4 2.70288433
4 8.91177457 -2384.29249546 -2384.29249546 4 8.91177457
Cu GEN 12 2 Cu GEN 12 2
8 8
1 14.72121260 17.00000000 17.00000000 1 14.72121260
2 173.23217215 0.43564135 0.43564135 2 173.23217215
2 2.58024469 -51.26559465 -51.26559465 2 2.58024469
3 80.09883693 3.82433122 3.82433122 3 80.09883693
3 9.08368916 246.43628291 246.43628291 3 9.08368916
4 4.49885474 6456.72306266 6456.72306266 4 4.49885474
4 4.56436500 -6459.98303523 -6459.98303523 4 4.56436500
4 20.14135032 -53.55070822 -53.55070822 4 20.14135032
8 8
2 104.42478595 -7.61322720 -7.61322720 2 104.42478595
2 3.64199543 38.51618543 38.51618543 2 3.64199543
3 52.46064977 -12.00344193 -12.00344193 3 52.46064977
3 4.33410703 288.99573247 288.99573247 3 4.33410703
3 8.38373584 -276.99229053 -276.99229053 3 8.38373584
4 3.01347300 876.14551285 876.14551285 4 3.01347300
4 3.25680498 -1144.52462196 -1144.52462196 4 3.25680498
4 59.52152812 -386.35474053 -386.35474053 4 59.52152812
8 8
2 48.08520852 142.97388030 142.97388030 2 48.08520852
2 49.90034500 -128.80933064 -128.80933064 2 49.90034500
3 11.18440029 -186.15554307 -186.15554307 3 11.18440029
3 5.04653753 180.45159943 180.45159943 3 5.04653753
3 85.01391269 5.70394364 5.70394364 3 85.01391269
4 3.06268644 101.90155258 101.90155258 4 3.06268644
4 3.55821337 -238.17133323 -238.17133323 4 3.55821337
4 22.24622222 583.56858981 583.56858981 4 22.24622222
Zn GEN 12 2 Zn GEN 12 2
8 8
1 16.25309578 18.00000000 18.00000000 1 16.25309578
2 3.04359000 -62.06001046 -62.06001046 2 3.04359000
2 52.31604625 8.22443626 8.22443626 2 52.31604625
3 4.12635237 284.31836352 284.31836352 3 4.12635237
3 129.68855961 8.23736049 8.23736049 3 129.68855961
4 7.94323624 11442.99692797 11442.99692797 4 7.94323624
4 7.74821809 -11664.25528103 -11664.25528103 4 7.74821809
4 34.44853266 462.64311342 462.64311342 4 34.44853266
8 8
2 3.16683649 140.30017448 140.30017448 2 3.16683649
2 14.80839343 -108.24959569 -108.24959569 2 14.80839343
3 43.94225321 88.79372352 88.79372352 3 43.94225321
3 3.34122685 949.52154936 949.52154936 3 3.34122685
3 8.34153430 -1038.31527288 -1038.31527288 3 8.34153430
4 18.34782011 780.81282740 780.81282740 4 18.34782011
4 4.00418064 -1958.42831296 -1958.42831296 4 4.00418064
4 597.07325481 18.92059615 18.92059615 4 597.07325481
8 8
2 5.16678579 664.93623774 664.93623774 2 5.16678579
2 11.88724380 -651.12455824 -651.12455824 2 11.88724380
3 7.96788974 930.96426186 930.96426186 3 7.96788974
3 5.27302550 -913.07841414 -913.07841414 3 5.27302550
3 127.63757255 -17.88584772 -17.88584772 3 127.63757255
4 37.54266998 3275.61040524 3275.61040524 4 37.54266998
4 9.90068894 -3957.43240479 -3957.43240479 4 9.90068894
4 37.33250038 -3622.67126499 -3622.67126499 4 37.33250038