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

75
energy: -110.830060472410 gnorm: 0.006867121227 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54)
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75
energy: -110.830087249832 gnorm: 0.001002516499 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54)
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C -3.35769769443327 0.64607500860939 -1.03545571840882
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C 2.23128445833459 1.30360422659832 0.75584270765450
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C 3.62533062653469 2.07628636491143 2.55584765799134
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75
energy: -110.830080116484 gnorm: 0.001207068916 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54)
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N 1.12105473449248 0.88931972050927 -2.75741238221329
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75
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H -0.12784949607409 -1.38441983377053 4.23415041688339
C -1.26191758961343 -2.07799162186919 -1.15848794682121
C -1.16282189028415 -3.45445972064013 -1.18367605438811
C -1.52923598482945 -4.18723210113158 -0.06480391835097
C -1.98920738388090 -3.54089789946150 1.06966483501285
C -2.09502878664697 -2.16030679110124 1.09824528170072
H -2.43919005570217 -1.66235920707167 1.99283762759322
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H -1.44839242820091 -5.26422620962573 -0.07549619782532
H -2.26408890665445 -4.11452117698624 1.94287009017710
C -1.33883216710316 2.03508731682728 1.98021151574903
C -3.37103706107927 0.75189230340145 2.07833608382620
C -3.66180776626739 1.32095661802116 3.30441230787677
C -2.79238463567688 2.24002712448863 3.87199828149766
C -1.63577288054921 2.60672846021230 3.20440752584637
H -0.44556655745351 2.32468487227072 1.43801697691082
H -4.06206383677560 0.05740594378565 1.62055916213666
H -4.57339794338578 1.05270440984939 3.81867141407816
H -3.02532902847481 2.68007880645894 4.83051068516129
H -0.96689201369058 3.33745468519148 3.63546370655770
H 4.15952112208772 1.35452532556150 -3.58808875133124
H 3.16599629338708 2.58219872717877 -4.54023766297062
75
energy: -110.830092138474 gnorm: 0.000528796768 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54)
Ni 0.08024427094612 0.88030997583889 -1.27008783828989
P 1.41497771575524 -0.00714867347512 -0.22890953738001
P -1.75230087048645 0.38476234738698 -0.19668297223499
N 1.12155635089810 0.89187633675014 -2.75690744217788
C 2.11835491422073 1.37038386158506 -3.21126537312849
C 3.20663630914065 1.80577132901243 -3.79953027379204
H -0.56921926710232 2.03394294791625 -1.90183491699665
C -3.35640013119622 0.64531614208838 -1.03459197146712
C -2.19167612242653 1.08963352859401 1.42248337325409
C -1.73604449502242 -1.42558363427943 -0.02075677851768
C 2.85047996028356 -0.77427535070777 -1.06988803483311
C 2.23102732464868 1.30430346941366 0.75445684312796
C 1.16406330793213 -1.24550160196729 1.10581770386264
C 2.04316351219274 2.62364545972164 0.35287949503565
C 2.63702909124270 3.66182348883229 1.04877405332241
C 3.42859346061043 3.38893750703839 2.15135772444828
C 3.62530705962588 2.07698351868867 2.55418868716394
C 3.03165096172695 1.03769919423120 1.86224563663885
H 3.18634489391197 0.01653532424719 2.18323642540910
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H 2.48189467022388 4.68229152170525 0.73032030983572
H 3.89417555723984 4.19615973742794 2.69785870871670
H 4.24648962834332 1.86275192050331 3.41225400171069
C -4.23740995036257 -0.38050985253466 -1.35113551420133
C -3.70054884330393 1.96209283734594 -1.32592360820539
C -4.91291283309764 2.25097092043514 -1.92029499987943
C -5.79091340973570 1.22487334433715 -2.23398191038373
C -5.45011719190370 -0.08641658409241 -1.95128083984541
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H -5.17453993591038 3.27450180657596 -2.14484095427247
C 4.17459164421984 -0.43722555348943 -0.82745854672754
C 5.18959173561079 -1.05826246679565 -1.53577053393631
C 4.89428678068484 -2.01436632827174 -2.49146766217159
C 3.57373060117103 -2.34628539689413 -2.74828490295612
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C 1.47536951888857 -2.59063178695704 0.94909652223569
C 1.21909695627136 -3.49190114380949 1.96703994192876
C 0.64633593374008 -3.06497322808563 3.15230736240645
C 0.32245421332866 -1.72796019700436 3.31360343438282
C 0.57351087324393 -0.82840451515219 2.29613616207207
H 1.92858893750176 -2.93798597905753 0.03167440832248
H 1.47213748084837 -4.53388045729795 1.83316640970535
H 0.32152025251750 0.21477047950136 2.43213950541296
H 0.45277013416650 -3.77045479265004 3.94709466183128
H -0.12759674051841 -1.38366996491308 4.23413644853449
C -1.26193158729539 -2.07841327309514 -1.15824643613990
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C -1.52965474541254 -4.18775328550960 -0.06483847858757
C -1.98941207749603 -3.54145923941746 1.06973473775901
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H -0.97680101270261 -1.47740579885295 -2.02173442794100
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H -2.26441274834188 -4.11515939285543 1.94285788623495
C -1.33899702123299 2.03521838306450 1.98025828619547
C -3.37070310873479 0.75125660964137 2.07872121054722
C -3.66175048524124 1.32060694174914 3.30460326900669
C -2.79271695562988 2.24020879401778 3.87191884869224
C -1.63622502064262 2.60714685999507 3.20425371868321
H -0.44586719979463 2.32505703036032 1.43797870721434
H -4.06144157566544 0.05636029395033 1.62113501509113
H -4.57328065626997 1.05220506311044 3.81889234490696
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H -0.96770807874297 3.33835618342170 3.63505826083519
H 4.15918368328721 1.35537509224269 -3.58602614507926
H 3.16709542772868 2.58322614727192 -4.53941332023278