./final.sci output for 1024: Optical_BPADA6FPDA_6_geofrom1019
Status:
finished
#MD System 2.0
@Title amorphous(poly(BPADA_6FPDA_unit))
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
FFAtomType string {{}}
FFCharge double 0.0
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} C 0.0 {0.95828885912 0.168086661127 0.356927900298} BPADA_6FPDA_unit_1::C1 1 1
1 {} H 0.0 {0.884721115446 0.333130000672 0.401678136116} BPADA_6FPDA_unit_1::H1 2 1
6 {} C 0.0 {0.940631814444 0.229390713412 0.398137107034} BPADA_6FPDA_unit_1::C2 3 1
6 {} C 0.0 {0.901218002393 0.287015712622 0.367875154402} BPADA_6FPDA_unit_1::C3 4 1
6 {} C 0.0 {0.941330091749 0.163012045114 0.283367935648} BPADA_6FPDA_unit_1::C4 5 1
1 {} H 0.0 {0.959782658331 0.116829733684 0.250478119808} BPADA_6FPDA_unit_1::H2 6 1
6 {} C 0.0 {0.91622022051 0.227160584462 0.251299229101} BPADA_6FPDA_unit_1::C5 7 1
6 {} C 0.0 {0.890094523718 0.286416660349 0.292562520864} BPADA_6FPDA_unit_1::C6 8 1
1 {} H 0.0 {0.868137801532 0.33473156317 0.265167935199} BPADA_6FPDA_unit_1::H3 9 1
6 {} C 0.0 {0.980704142495 0.224425524927 0.467800614119} BPADA_6FPDA_unit_1::C7 10 1
6 {} C 0.0 {0.0144801746108 0.125431631152 0.396445368408} BPADA_6FPDA_unit_1::C8 11 1
8 {} O 0.0 {0.981952758071 0.268712626547 0.519399972114} BPADA_6FPDA_unit_1::O1 12 1
8 {} O 0.0 {0.0511294916387 0.0742009708257 0.372727710286} BPADA_6FPDA_unit_1::O2 13 1
8 {} O 0.0 {0.932778211622 0.237722458636 0.1781020172} BPADA_6FPDA_unit_1::O3 14 1
6 {} C 0.0 {0.00855325532877 0.237337247465 0.165653087222} BPADA_6FPDA_unit_1::C9 15 1
1 {} H 0.0 {0.175892186677 0.199611482411 0.233953381056} BPADA_6FPDA_unit_1::H4 16 1
6 {} C 0.0 {0.0627043240415 0.215167566539 0.214497122382} BPADA_6FPDA_unit_1::C10 17 1
1 {} H 0.0 {0.0508400137334 0.197621189487 0.26934074331} BPADA_6FPDA_unit_1::H5 18 1
6 {} C 0.0 {0.135805472028 0.21929538038 0.194665569736} BPADA_6FPDA_unit_1::C11 19 1
6 {} C 0.0 {0.0293933693028 0.271143068435 0.101081999654} BPADA_6FPDA_unit_1::C12 20 1
1 {} H 0.0 {0.986583925359 0.296673272689 0.0693756287176} BPADA_6FPDA_unit_1::H6 21 1
6 {} C 0.0 {0.102348280778 0.277087850515 0.0828953396523} BPADA_6FPDA_unit_1::C13 22 1
1 {} H 0.0 {0.116311505769 0.306648525656 0.0336712883195} BPADA_6FPDA_unit_1::H7 23 1
6 {} C 0.0 {0.157636593149 0.247910345382 0.12752503755} BPADA_6FPDA_unit_1::C14 24 1
6 {} C 0.0 {0.236767533183 0.249223902019 0.103584639438} BPADA_6FPDA_unit_1::C15 25 1
6 {} C 0.0 {0.25797212324 0.176626842835 0.0665614915023} BPADA_6FPDA_unit_1::C16 26 1
1 {} H 0.0 {0.36156948817 0.0287677016555 0.109785124025} BPADA_6FPDA_unit_1::H8 27 1
6 {} C 0.0 {0.298100312544 0.127166492736 0.106838121625} BPADA_6FPDA_unit_1::C17 28 1
1 {} H 0.0 {0.30861803807 0.14157565324 0.162654261513} BPADA_6FPDA_unit_1::H9 29 1
6 {} C 0.0 {0.323640276879 0.0617211812294 0.0792294038974} BPADA_6FPDA_unit_1::C18 30 1
6 {} C 0.0 {0.243134016542 0.155015464913 0.994830303786} BPADA_6FPDA_unit_1::C19 31 1
1 {} H 0.0 {0.214074293466 0.191055773066 0.95785089058} BPADA_6FPDA_unit_1::H10 32 1
6 {} C 0.0 {0.260929262356 0.0857219219011 0.968199441389} BPADA_6FPDA_unit_1::C20 33 1
1 {} H 0.0 {0.245924403606 0.0705290557068 0.912953310036} BPADA_6FPDA_unit_1::H11 34 1
6 {} C 0.0 {0.298998095577 0.0367492250018 0.0124530061459} BPADA_6FPDA_unit_1::C21 35 1
8 {} O 0.0 {0.32012246448 0.96508477239 -0.00599696082553} BPADA_6FPDA_unit_1::O4 36 1
6 {} C 0.0 {0.271614690559 0.909157781359 0.980628106479} BPADA_6FPDA_unit_1::C22 37 1
1 {} H 0.0 {0.268050549821 0.723634161085 0.0134057467493} BPADA_6FPDA_unit_1::H12 38 1
6 {} C 0.0 {0.295144409487 0.837955505667 0.000147056654013} BPADA_6FPDA_unit_1::C23 39 1
1 {} H 0.0 {0.348954377888 0.832334172348 0.0246556184372} BPADA_6FPDA_unit_1::H13 40 1
6 {} C 0.0 {0.251047377148 0.776434230815 -0.00772831781379} BPADA_6FPDA_unit_1::C24 41 1
6 {} C 0.0 {0.203621650379 0.917627604325 0.946893806149} BPADA_6FPDA_unit_1::C25 42 1
1 {} H 0.0 {0.181253205305 0.969363453931 0.929469732699} BPADA_6FPDA_unit_1::H14 43 1
6 {} C 0.0 {0.164268230101 0.854350368538 0.933558160488} BPADA_6FPDA_unit_1::C26 44 1
6 {} C 0.0 {0.184856783365 0.784913732118 0.955854485346} BPADA_6FPDA_unit_1::C27 45 1
6 {} C 0.0 {0.286601464163 0.265604249976 0.169282142789} BPADA_6FPDA_unit_1::C28 46 1
6 {} C 0.0 {0.249936785685 0.311416445544 0.0509639972078} BPADA_6FPDA_unit_1::C29 47 1
6 {} C 0.0 {0.103362260773 0.846833847159 0.882018548256} BPADA_6FPDA_unit_1::C30 48 1
6 {} C 0.0 {0.135202854279 0.730431089292 0.921763014868} BPADA_6FPDA_unit_1::C31 49 1
7 {} N 0.0 {0.0829734343995 0.77185087961 0.879762111551} BPADA_6FPDA_unit_1::N2 50 1
1 {} H 0.0 {0.277279397911 0.322102383363 0.187443340504} BPADA_6FPDA_unit_1::H15 51 1
1 {} H 0.0 {0.343804481452 0.259861859368 0.151789477979} BPADA_6FPDA_unit_1::H16 52 1
1 {} H 0.0 {0.277604033737 0.229326739619 0.215946428691} BPADA_6FPDA_unit_1::H17 53 1
1 {} H 0.0 {0.222145541561 0.302322240488 0.999015661604} BPADA_6FPDA_unit_1::H18 54 1
1 {} H 0.0 {0.308518680024 0.314675874782 0.0402516680212} BPADA_6FPDA_unit_1::H19 55 1
1 {} H 0.0 {0.230864593402 0.363309567962 0.0738385742265} BPADA_6FPDA_unit_1::H20 56 1
8 {} O 0.0 {0.139556645949 0.663851267262 0.92389711403} BPADA_6FPDA_unit_1::O5 57 1
8 {} O 0.0 {0.0796546491005 0.894865948992 0.842446242562} BPADA_6FPDA_unit_1::O6 58 1
6 {} C 0.0 {0.0186976998802 0.746677729723 0.843627947983} BPADA_6FPDA_unit_1::C32 59 1
1 {} H 0.0 {0.855762951958 0.818496075243 0.796227033838} BPADA_6FPDA_unit_1::H21 60 1
6 {} C 0.0 {0.963621275627 0.797513677625 0.828035150785} BPADA_6FPDA_unit_1::C33 61 1
1 {} H 0.0 {0.97261928011 0.855408050796 0.835724795188} BPADA_6FPDA_unit_1::H22 62 1
6 {} C 0.0 {0.895263313486 0.775352479311 0.805340103639} BPADA_6FPDA_unit_1::C34 63 1
6 {} C 0.0 {0.00481206900813 0.673701723054 0.825253571819} BPADA_6FPDA_unit_1::C35 64 1
1 {} H 0.0 {0.0468622801017 0.632292711066 0.833231251726} BPADA_6FPDA_unit_1::H23 65 1
6 {} C 0.0 {0.934864029997 0.652060645096 0.801833214881} BPADA_6FPDA_unit_1::C36 66 1
1 {} H 0.0 {0.927353492589 0.594257958457 0.789809027986} BPADA_6FPDA_unit_1::H24 67 1
6 {} C 0.0 {0.876225323063 0.701608427039 0.797000530154} BPADA_6FPDA_unit_1::C37 68 1
6 {} C 0.0 {0.794371460398 0.685220710497 0.778275227213} BPADA_6FPDA_unit_1::C38 69 1
6 {} C 0.0 {0.783605815817 0.702540523336 0.697389332676} BPADA_6FPDA_unit_1::C39 70 1
1 {} H 0.0 {0.760486491929 0.848398523006 0.584225934563} BPADA_6FPDA_unit_1::H25 71 1
6 {} C 0.0 {0.774074493635 0.774432673065 0.673803302539} BPADA_6FPDA_unit_1::C40 72 1
1 {} H 0.0 {0.770890539722 0.819682324583 0.711694855634} BPADA_6FPDA_unit_1::H26 73 1
6 {} C 0.0 {0.768477282665 0.791810406141 0.600563531878} BPADA_6FPDA_unit_1::C41 74 1
6 {} C 0.0 {0.786847432729 0.647507491254 0.644488878958} BPADA_6FPDA_unit_1::C42 75 1
1 {} H 0.0 {0.793664578339 0.590329750342 0.658268491861} BPADA_6FPDA_unit_1::H27 76 1
6 {} C 0.0 {0.780812889945 0.663397957529 0.570957425754} BPADA_6FPDA_unit_1::C43 77 1
1 {} H 0.0 {0.783732882004 0.619963007614 0.530648038865} BPADA_6FPDA_unit_1::H28 78 1
6 {} C 0.0 {0.77294781668 0.73588404382 0.548324762978} BPADA_6FPDA_unit_1::C44 79 1
6 {} C 0.0 {0.765736135587 0.604764860247 0.791236105535} BPADA_6FPDA_unit_1::C45 80 1
6 {} C 0.0 {0.740937713161 0.732549745345 0.827157788842} BPADA_6FPDA_unit_1::C46 81 1
9 {} F 0.0 {0.669983309443 0.71786277397 0.808969206233} BPADA_6FPDA_unit_1::F1 82 1
9 {} F 0.0 {0.748488921686 0.719380627007 0.899524130805} BPADA_6FPDA_unit_1::F2 83 1
9 {} F 0.0 {0.74692269114 0.806886327362 0.820969259754} BPADA_6FPDA_unit_1::F3 84 1
9 {} F 0.0 {0.814273708474 0.553215435799 0.767863171928} BPADA_6FPDA_unit_1::F4 85 1
9 {} F 0.0 {0.751286320029 0.588312937565 0.862721549465} BPADA_6FPDA_unit_1::F5 86 1
9 {} F 0.0 {0.702394224827 0.591820439184 0.754867959848} BPADA_6FPDA_unit_1::F6 87 1
7 {} N 0.0 {0.0227585043292 0.160250857628 0.463524542621} BPADA_6FPDA_unit_1::N3 88 1
6 {} C 0.0 {0.792914706502 0.822889577664 0.371351537953} BPADA_6FPDA_unit_2::C1 89 1
1 {} H 0.0 {0.845639568821 0.679333466109 0.265813324206} BPADA_6FPDA_unit_2::H1 90 1
6 {} C 0.0 {0.812350897186 0.751653839348 0.353777240349} BPADA_6FPDA_unit_2::C2 91 1
6 {} C 0.0 {0.83051593412 0.734332569137 0.282595580957} BPADA_6FPDA_unit_2::C3 92 1
6 {} C 0.0 {0.793902990686 0.880715553982 0.323302434897} BPADA_6FPDA_unit_2::C4 93 1
1 {} H 0.0 {0.780821641149 0.93406618211 0.344617260312} BPADA_6FPDA_unit_2::H2 94 1
6 {} C 0.0 {0.811842920045 0.863171361555 0.251012644712} BPADA_6FPDA_unit_2::C5 95 1
6 {} C 0.0 {0.82615066913 0.790514797786 0.232374229452} BPADA_6FPDA_unit_2::C6 96 1
1 {} H 0.0 {0.833751917045 0.782014056741 0.174817582071} BPADA_6FPDA_unit_2::H3 97 1
6 {} C 0.0 {0.802094640986 0.705062763031 0.417822309079} BPADA_6FPDA_unit_2::C7 98 1
6 {} C 0.0 {0.766352661467 0.824592864751 0.446550240194} BPADA_6FPDA_unit_2::C8 99 1
8 {} O 0.0 {0.812828736543 0.639272430264 0.423117338382} BPADA_6FPDA_unit_2::O1 100 1
8 {} O 0.0 {0.740492852282 0.876457999355 0.479279667743} BPADA_6FPDA_unit_2::O2 101 1
8 {} O 0.0 {0.818826332025 0.908115231945 0.19215227529} BPADA_6FPDA_unit_2::O3 102 1
6 {} C 0.0 {0.781585794001 0.972873391752 0.18208254662} BPADA_6FPDA_unit_2::C9 103 1
1 {} H 0.0 {0.744831476558 0.0833245040595 0.0390100268937} BPADA_6FPDA_unit_2::H4 104 1
6 {} C 0.0 {0.779875862464 -0.000336914267874 0.111404924402} BPADA_6FPDA_unit_2::C10 105 1
1 {} H 0.0 {0.807181907509 -0.0317619291548 0.0695796751018} BPADA_6FPDA_unit_2::H5 106 1
6 {} C 0.0 {0.745616517512 0.0654228828826 0.0952697079908} BPADA_6FPDA_unit_2::C11 107 1
6 {} C 0.0 {0.747337324966 0.0126105696038 0.236401645001} BPADA_6FPDA_unit_2::C12 108 1
1 {} H 0.0 {0.740598378573 0.994065703662 0.291789333759} BPADA_6FPDA_unit_2::H6 109 1
6 {} C 0.0 {0.717312943199 0.0799173033123 0.21945588619} BPADA_6FPDA_unit_2::C13 110 1
1 {} H 0.0 {0.690908192549 0.107236014129 0.264371010689} BPADA_6FPDA_unit_2::H7 111 1
6 {} C 0.0 {0.713985862016 0.108685528027 0.148831608663} BPADA_6FPDA_unit_2::C14 112 1
6 {} C 0.0 {0.659988391773 0.171016517611 0.133030950554} BPADA_6FPDA_unit_2::C15 113 1
6 {} C 0.0 {0.662408261492 0.233331686272 0.189456906073} BPADA_6FPDA_unit_2::C16 114 1
1 {} H 0.0 {0.611051052083 0.265390028272 0.365046027585} BPADA_6FPDA_unit_2::H8 115 1
6 {} C 0.0 {0.630035503775 0.223501437724 0.257852702464} BPADA_6FPDA_unit_2::C17 116 1
1 {} H 0.0 {0.604256675849 0.171903521451 0.271962157665} BPADA_6FPDA_unit_2::H9 117 1
6 {} C 0.0 {0.630771138395 0.277680372675 0.31115626749} BPADA_6FPDA_unit_2::C18 118 1
6 {} C 0.0 {0.689514032125 0.303333511505 0.173106755628} BPADA_6FPDA_unit_2::C19 119 1
1 {} H 0.0 {0.710328620003 0.318170723236 0.119355850654} BPADA_6FPDA_unit_2::H10 120 1
6 {} C 0.0 {0.684918359178 0.35934451593 0.224164236158} BPADA_6FPDA_unit_2::C20 121 1
1 {} H 0.0 {0.698951824116 0.414584337701 0.209548977908} BPADA_6FPDA_unit_2::H11 122 1
6 {} C 0.0 {0.657855221359 0.345979380092 0.294212146987} BPADA_6FPDA_unit_2::C21 123 1
8 {} O 0.0 {0.658565351763 0.401861396587 0.347509063364} BPADA_6FPDA_unit_2::O4 124 1
6 {} C 0.0 {0.591813697067 0.431127044809 0.365315844982} BPADA_6FPDA_unit_2::C22 125 1
1 {} H 0.0 {0.408692770598 0.393014202816 0.363090684444} BPADA_6FPDA_unit_2::H12 126 1
6 {} C 0.0 {0.52682136237 0.390364417789 0.366101820959} BPADA_6FPDA_unit_2::C23 127 1
1 {} H 0.0 {0.528746607981 0.331484843956 0.359985867873} BPADA_6FPDA_unit_2::H13 128 1
6 {} C 0.0 {0.459002170335 0.424993856949 0.367619287889} BPADA_6FPDA_unit_2::C24 129 1
6 {} C 0.0 {0.591214400401 0.506703549926 0.376651861136} BPADA_6FPDA_unit_2::C25 130 1
1 {} H 0.0 {0.642412776373 0.53727355254 0.378314903846} BPADA_6FPDA_unit_2::H14 131 1
6 {} C 0.0 {0.523265538606 0.54016327336 0.376382162798} BPADA_6FPDA_unit_2::C26 132 1
6 {} C 0.0 {0.458173426447 0.501100596273 0.369428202994} BPADA_6FPDA_unit_2::C27 133 1
6 {} C 0.0 {0.587121105021 0.127264028715 0.13630495165} BPADA_6FPDA_unit_2::C28 134 1
6 {} C 0.0 {0.660325653614 0.204479656152 0.0578337972487} BPADA_6FPDA_unit_2::C29 135 1
6 {} C 0.0 {0.506580849214 0.619140942092 0.370913892435} BPADA_6FPDA_unit_2::C30 136 1
6 {} C 0.0 {0.398466798181 0.553087567696 0.355526816944} BPADA_6FPDA_unit_2::C31 137 1
7 {} N 0.0 {0.431570331843 0.624943551621 0.353552677508} BPADA_6FPDA_unit_2::N2 138 1
1 {} H 0.0 {0.593230945759 0.0797226482854 0.100257817606} BPADA_6FPDA_unit_2::H15 139 1
1 {} H 0.0 {0.540192851924 0.159249685351 0.119250866793} BPADA_6FPDA_unit_2::H16 140 1
1 {} H 0.0 {0.581237885435 0.106152281799 0.190759213852} BPADA_6FPDA_unit_2::H17 141 1
1 {} H 0.0 {0.702514320014 0.244047691825 0.0452256852758} BPADA_6FPDA_unit_2::H18 142 1
1 {} H 0.0 {0.606645188196 0.22904790541 0.0503911060408} BPADA_6FPDA_unit_2::H19 143 1
1 {} H 0.0 {0.664388748057 0.159726151201 0.0199966078381} BPADA_6FPDA_unit_2::H20 144 1
8 {} O 0.0 {0.333954181119 0.539341349765 0.344664241716} BPADA_6FPDA_unit_2::O5 145 1
8 {} O 0.0 {0.550047035223 0.669841566968 0.378308871507} BPADA_6FPDA_unit_2::O6 146 1
6 {} C 0.0 {0.396745969478 0.689818117122 0.330084783946} BPADA_6FPDA_unit_2::C32 147 1
1 {} H 0.0 {0.428981107306 0.864305260086 0.273561361046} BPADA_6FPDA_unit_2::H21 148 1
6 {} C 0.0 {0.433817209105 0.755127021517 0.312745343762} BPADA_6FPDA_unit_2::C33 149 1
1 {} H 0.0 {0.492191619253 0.759734920631 0.320761350467} BPADA_6FPDA_unit_2::H22 150 1
6 {} C 0.0 {0.396681690871 0.816413773307 0.286259222919} BPADA_6FPDA_unit_2::C34 151 1
6 {} C 0.0 {0.320980456086 0.690603560007 0.322369010088} BPADA_6FPDA_unit_2::C35 152 1
1 {} H 0.0 {0.288368120468 0.64286473486 0.335448953665} BPADA_6FPDA_unit_2::H23 153 1
6 {} C 0.0 {0.285822253015 0.752877646252 0.298151837841} BPADA_6FPDA_unit_2::C36 154 1
1 {} H 0.0 {0.227630804337 0.747837428047 0.295749872286} BPADA_6FPDA_unit_2::H24 155 1
6 {} C 0.0 {0.320837264915 0.81729363388 0.278775319569} BPADA_6FPDA_unit_2::C37 156 1
6 {} C 0.0 {0.275730799232 0.884820339275 0.256268427497} BPADA_6FPDA_unit_2::C38 157 1
6 {} C 0.0 {0.272651277079 0.943612564158 0.315155015275} BPADA_6FPDA_unit_2::C39 158 1
1 {} H 0.0 {0.173391990668 0.0882351598573 0.377031491131} BPADA_6FPDA_unit_2::H25 159 1
6 {} C 0.0 {0.216221674418 -0.00504818532072 0.320654060865} BPADA_6FPDA_unit_2::C40 160 1
1 {} H 0.0 {0.167796455368 -0.00718206987482 0.286492242768} BPADA_6FPDA_unit_2::H26 161 1
6 {} C 0.0 {0.219511440842 0.0511329626923 0.371631049316} BPADA_6FPDA_unit_2::C41 162 1
6 {} C 0.0 {0.331506471437 0.94936425584 0.362874612339} BPADA_6FPDA_unit_2::C42 163 1
1 {} H 0.0 {0.374741642378 0.908694025695 0.363061392642} BPADA_6FPDA_unit_2::H27 164 1
6 {} C 0.0 {0.336933271839 0.00588070655228 0.412203724992} BPADA_6FPDA_unit_2::C43 165 1
1 {} H 0.0 {0.383336434384 0.00835903362747 0.449026907363} BPADA_6FPDA_unit_2::H28 166 1
6 {} C 0.0 {0.280956744803 0.0578550075015 0.416555927126} BPADA_6FPDA_unit_2::C44 167 1
6 {} C 0.0 {0.305850907301 0.920234872437 0.187013955464} BPADA_6FPDA_unit_2::C45 168 1
6 {} C 0.0 {0.198379598522 0.860065587609 0.23627539582} BPADA_6FPDA_unit_2::C46 169 1
9 {} F 0.0 {0.152475612664 0.909380782193 0.206343801281} BPADA_6FPDA_unit_2::F1 170 1
9 {} F 0.0 {0.200908265918 0.803486657537 0.187269343587} BPADA_6FPDA_unit_2::F2 171 1
9 {} F 0.0 {0.165999079521 0.83935474534 0.300207417866} BPADA_6FPDA_unit_2::F3 172 1
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6 {} C 0.0 {0.0895425324937 0.0880728620814 0.0376747290751} BPADA_6FPDA_unit_6::C46 521 1
9 {} F 0.0 {0.102714712846 0.148560809437 -0.00244713210328} BPADA_6FPDA_unit_6::F1 522 1
9 {} F 0.0 {0.131091666674 0.0894202712663 0.0989426541913} BPADA_6FPDA_unit_6::F2 523 1
9 {} F 0.0 {0.116327324739 0.032137456896 -0.00310488043439} BPADA_6FPDA_unit_6::F3 524 1
9 {} F 0.0 {0.00159686054907 0.0851602337098 0.133405565418} BPADA_6FPDA_unit_6::F4 525 1
9 {} F 0.0 {0.911642255186 -0.00917282190436 0.063968201108} BPADA_6FPDA_unit_6::F5 526 1
9 {} F 0.0 {0.025409677158 -0.0500109738136 0.0767157268231} BPADA_6FPDA_unit_6::F6 527 1
7 {} N 0.0 {0.470803138026 0.251481302141 0.550774141805} BPADA_6FPDA_unit_6::N3 528 1
1 {} H 0.0 {0.0652510019549 0.150523217374 0.498007773108} H_head 529 1
1 {} H 0.0 {0.806972888015 0.294658859603 0.994491595453} H_tail 530 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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@end
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@Columns Bond
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Atom1 reference Atom
Atom2 reference Atom
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@Columns Subset
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