A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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7700 lines
499 KiB

75
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75
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75
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75
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75
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75
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75
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75
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75
energy: -110.895806339812 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54)
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P 1.45686331905426 -0.02786482069931 -0.16716178786546
P -1.79926325107199 0.42947100943604 -0.24688202129858
N 1.06974921495289 0.89661816861914 -2.79718342011468
C 2.07554532164819 1.34263972622114 -3.26327812867689
C 3.17409602137019 1.73764126006012 -3.86274910217065
H -0.55126782703187 2.14574267699159 -1.92245254064434
C -3.41725011166838 0.66211580138279 -1.06365171117845
C -2.21590017313614 1.11595160294094 1.38686326062156
C -1.75093731113156 -1.37983645816197 -0.05625091612140
C 2.87994700606924 -0.77284492684307 -1.04073633078291
C 2.26867629323510 1.28189682058492 0.81553059531389
C 1.19466073900620 -1.27635409630487 1.14831428023674
C 2.08373227854610 2.59833218508311 0.40474403929902
C 2.67631849325627 3.63943867066327 1.09679567738071
C 3.46156243556504 3.37110569570278 2.20531700436757
C 3.65373303546768 2.06143365879530 2.61775928201654
C 3.06250095290321 1.01863023719883 1.92874210386624
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H 4.26946863140139 1.85190403236364 3.48085591686535
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C -3.75993480236858 1.96511893314771 -1.41225918293458
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C 1.51677290849043 -2.61799223417326 0.98420988823219
C 1.24861720347664 -3.52839837457632 1.99091701875454
C 0.65243207597530 -3.11375484387377 3.16907436729031
C 0.31601559237712 -1.78023525505301 3.33527225872468
C 0.57853158892251 -0.87066529670564 2.32983902565266
H 1.98781405223281 -2.95391736571413 0.07142719851710
H 1.51022856907130 -4.56781377752222 1.85395471402718
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C -1.26414066354659 -2.04128831907139 -1.18294582210837
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H -2.23620784292421 -4.04999870660507 1.94606721791311
C -1.33118951188266 2.02247825697896 1.95929965523460
C -3.39761479810273 0.79503621989182 2.04707624504245
C -3.66265591060555 1.34523230425362 3.28753950393383
C -2.76347935156001 2.22735121778212 3.86725755102244
C -1.60170712107593 2.57488182768158 3.19839937818600
H -0.43455894254172 2.29793927135517 1.41549317614580
H -4.11051310759847 0.12785270786171 1.58204631926912
H -4.57704730712268 1.09081900479061 3.80397616007081
H -2.97690139114348 2.65341787501956 4.83662498540924
H -0.90852484789018 3.27630694770519 3.63976660015875
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H 3.14565171051025 2.45834128295770 -4.65856785225362
75
energy: -110.895199070965 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54)
Ni 0.01705374192392 0.92491157833945 -1.33716313972076
P 1.45407832867962 -0.02651378567287 -0.16939781266305
P -1.79703467326683 0.42830506914615 -0.24562023911501
N 1.07324285667283 0.89555201779620 -2.79567435647589
C 2.07723631617179 1.34346881586957 -3.26390122301847
C 3.17606707141223 1.73782179178104 -3.86311555201119
H -0.55477473824206 2.13712284085894 -1.92077302224728
C -3.41463480084185 0.66177286892836 -1.06298686961578
C -2.21476973496857 1.11490152048805 1.38775143414125
C -1.75010137187308 -1.38114321501554 -0.05544468526257
C 2.87771991784113 -0.77226550940188 -1.04152739652687
C 2.26573455255534 1.28339168767783 0.81349559163242
C 1.19189953288221 -1.27476996015780 1.14665377266171
C 2.08173109945406 2.60010185140922 0.40299740519833
C 2.67534482365624 3.64062082094103 1.09508222374003
C 3.46078435570832 3.37145587616846 2.20325352647943
C 3.65199428739473 2.06154366696678 2.61537414266448
C 3.05965190020328 1.01939099810941 1.92641204025667
H 3.21017150519415 -0.00057232510740 2.25316275503043
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H 2.52440343544889 4.65966144401640 0.77043629058843
H 3.92557855848709 4.18058086837108 2.74756477402585
H 4.26796071454043 1.85126609041606 3.47811643641364
C -4.30450314823317 -0.37363841843590 -1.31894127471813
C -3.75779201883416 1.96537035278439 -1.40872826587128
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C -5.86602436922844 1.19730256614956 -2.24767919733926
C -5.52581123648021 -0.10166798966817 -1.91156857483009
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C 1.51447394723013 -2.61625644205315 0.98273535439659
C 1.24792190215660 -3.52643837571519 1.99001496795027
C 0.65277874225675 -3.11171828352867 3.16867151761697
C 0.31587611025438 -1.77831110703514 3.33473230381890
C 0.57689095582980 -0.86901450141519 2.32868082058528
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C -1.26364294557530 -2.04239594045941 -1.18246198238377
C -1.14151160878941 -3.41742309980596 -1.18795589020545
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C -1.33063336754795 2.02197673404940 1.96020942336033
C -3.39675258492756 0.79395403435593 2.04751521107017
C -3.66249576432289 1.34461561180956 3.28764716494598
C -2.76364487879759 2.22692324604857 3.86758186844976
C -1.60171346660711 2.57459963784458 3.19907986038819
H -0.43396059681472 2.29772270899100 1.41659664550431
H -4.10937179037136 0.12663123621518 1.58226509961275
H -4.57713668630815 1.09034583385883 3.80370968038594
H -2.97739284743507 2.65298211395678 4.83687920240737
H -0.90876772429046 3.27616688233131 3.64058920519077
H 4.12648433832130 1.31146295079571 -3.59718470680877
H 3.14818633971336 2.46204384346122 -4.65565957985088
75
energy: -110.894538423119 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54)
Ni 0.02097591481672 0.92252958821556 -1.33256508447342
P 1.45058340684879 -0.02483052800388 -0.17280406418563
P -1.79490470142731 0.42617305779081 -0.24325908541283
N 1.07668093156225 0.89535441573795 -2.79281305665742
C 2.08089133013921 1.34356281558004 -3.26031680060442
C 3.17819823982827 1.74020699172747 -3.86080052171994
H -0.55288143221343 2.13085540617828 -1.92231030794947
C -3.41161768475636 0.66116510602263 -1.06208117426883
C -2.21370040256625 1.11387409070168 1.38928888253706
C -1.74943638129695 -1.38328474441343 -0.05401491742875
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C 2.26287659631698 1.28456888155417 0.81063261098016
C 1.18944341719654 -1.27280192610013 1.14425388514629
C 2.07954794045881 2.60153733712480 0.40061801562692
C 2.67383013688533 3.64155684168564 1.09293676314504
C 3.45936323933876 3.37172516882754 2.20087409021174
C 3.64989847379085 2.06160116462132 2.61260828459187
C 3.05686852480946 1.01996684124264 1.92342206735521
H 3.20691528897887 -0.00013532050867 2.24995215906026
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C -4.30101121649943 -0.37391721237468 -1.32092531117364
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C -1.33049266123339 2.02201602883869 1.96149872548260
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C -3.66243254613095 1.34376947645809 3.28830293642258
C -2.76433524479690 2.22686900941217 3.86821245919066
C -1.60239851212573 2.57506286573326 3.19998910943619
H -0.43383640885247 2.29820291881589 1.41807080965026
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H -0.91010265234433 3.27733473563383 3.64139225748065
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75
energy: -110.893828947895 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54)
Ni 0.02596262058085 0.91962371769770 -1.32813240975572
P 1.44804405844276 -0.02363707360193 -0.17584809415648
P -1.79231972137924 0.42461189368475 -0.24113694940794
N 1.08001533859211 0.89386042580456 -2.79085968412927
C 2.08265499743308 1.34409224150960 -3.25981759298268
C 3.17980416011833 1.74115382538069 -3.86016359823790
H -0.55633938733856 2.12288709699678 -1.92037637792550
C -3.40854755164381 0.66068912355016 -1.06073334237500
C -2.21243287420529 1.11278208510634 1.39086592983308
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C 1.18727691289020 -1.27124079890583 1.14202126612857
C 2.07744059807413 2.60296434818330 0.39818248054351
C 2.67213418236501 3.64262058515083 1.09072023026198
C 3.45773230151958 3.37226923955558 2.19846768126572
C 3.64787750979187 2.06196617918591 2.60981302389640
C 3.05439796366610 1.02073962801186 1.92044696642574
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C -4.29746207395726 -0.37407429737488 -1.32251128711087
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C 4.19738380885179 -0.42432329550881 -0.81368352624141
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75
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75
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75
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75
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75
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75
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75
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75
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75
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75
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75
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75
energy: -110.883261971277 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54)
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75
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75
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75
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75
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75
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75
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