A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
You can not select more than 25 topics Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
 
 
 

73 lines
4.7 KiB

71
Coordinates from ORCA-job cmmd
C 5.97848292227904 -2.64682122276911 4.46473733913830
C 5.84790084724943 -2.15866672146033 3.23275021415626
C 6.96080005815379 -1.39862102621101 2.57314942053880
C 6.96386594614745 -1.52282120155028 1.05501363093393
C 8.01948053588850 -0.59603395259741 0.45708310508559
C 9.32430737085525 -0.53819516247474 1.21713753339898
C 10.40173605767687 0.13186057020019 0.64779562191024
C 10.26148427591736 0.79698386697550 -0.69281006629740
C 11.24721433432398 1.94707216289516 -0.82737253044232
C 12.66517295020455 1.43560651499299 -0.63027453120388
C 12.80850223257784 0.75382639523883 0.70345443684858
C 14.02928262082641 0.68086508196686 1.32550791795183
C 15.26619168199529 1.26882298316129 0.69555237740619
C 16.53785665556502 0.56973034535385 1.16323947693111
C 16.58704658600130 0.48091595264054 2.65674651101873
C 17.75246023074004 0.62711680775512 3.36773608410543
C 17.76114946247022 0.48220387222681 4.75738922945350
C 16.62711838321354 0.09624117050565 5.42863910220794
C 16.58753261377575 -0.02447208294616 6.92397771989722
C 15.70644744063530 -1.19356156918612 7.34987676603452
C 14.35507456107774 -1.12716046730315 6.69916874499826
C 13.23832700657148 -1.58244519711857 7.32523241601003
C 11.98081595795971 -1.64422714244578 6.66579222406349
C 10.83448978337768 -2.07640029731820 7.31564776809629
C 9.61601342462801 -2.19050924838847 6.64240169897696
C 8.43606928602578 -2.62941209208893 7.28791457516977
C 7.26878545045833 -2.76269121637430 6.59803747846171
C 7.20972573453389 -2.48228979441454 5.21627717090888
C 8.34880625528048 -2.05085726538503 4.56098301260707
C 9.55940277123032 -1.88336758566790 5.25283679344501
C 10.71092279368064 -1.40029264276640 4.58630964227842
C 10.62587457726097 -0.96264262550886 3.21748328506328
C 9.44188394504274 -1.09809639581324 2.49328362980176
C 8.31406613942317 -1.90633885016553 3.06825129746761
C 11.75433555668981 -0.36452388611557 2.60968898332605
C 11.64882464129668 0.17798865470172 1.30689085634491
C 12.99429682216915 -0.32087933760251 3.29504450611523
C 14.14067115232695 0.14138044646240 2.63468040283324
C 15.39225224524583 0.15920311616137 3.32949007692182
C 15.43597673333186 -0.13106510802484 4.70774317896792
C 14.27592490742450 -0.65228980512658 5.35699445263271
C 13.07405711851004 -0.75734295262974 4.65068097814951
C 11.91248454724954 -1.26882361302687 5.29086217556897
H 5.16185143514081 -3.15882215729037 4.95403949008511
H 4.91802467599078 -2.24201913845910 2.68846591450517
H 6.85500679826839 -0.33496448330993 2.83836530526916
H 5.98461386444324 -1.26630869356802 0.64387641820013
H 7.17638852989058 -2.55999758194727 0.78374501060828
H 7.60932040336028 0.42028974688182 0.42724433109965
H 8.21330108761868 -0.89715441920766 -0.57533346212512
H 9.24808071143430 1.17741152364752 -0.82465256537855
H 10.44476012626449 0.06262393035398 -1.48544516274204
H 11.14891940878957 2.41580026352334 -1.80884434866177
H 11.02662027705112 2.70074828394699 -0.06758141173515
H 12.91119250845211 0.72777163749630 -1.43004131122708
H 13.35917297596527 2.27418042402556 -0.70000147983408
H 15.31961363016889 2.33037115147470 0.96571086165418
H 15.21241904613515 1.20161717795566 -0.39134387501925
H 16.55161773026214 -0.44931583271431 0.75931087110127
H 17.41711129166774 1.09061065318135 0.77877902014267
H 18.67102790036752 0.86953605388811 2.85208666734182
H 18.67610500266945 0.66085864065976 5.30459803675925
H 16.17191446950705 0.90395283201875 7.33281050670623
H 17.59636041899511 -0.14113141823571 7.32476486198412
H 16.18469147913577 -2.12992990498067 7.03878599101778
H 15.60351461488460 -1.21989151110030 8.43648360238666
H 13.29283143296124 -1.93424461794932 8.34661439239236
H 10.88380604831301 -2.33686848565543 8.36393437140590
H 8.48259336596857 -2.86315175237683 8.34207056876517
H 6.37045410726021 -3.09592833661734 7.09863476621227
H 8.43426204174167 -2.93452346439970 2.67529792180339