foundry-ml/foundry_qmc_ml_v1-1 · Datasets at Hugging Face

fragment int64 1 1.18k	xyz stringlengths 240 1.19k	pymatgen stringlengths 542 2.5k	HF float64 -435.81 -40.21	PBE float64 -437.25 -40.46	PBE0 float64 -437.25 -40.47	B3LYP float64 -437.5 -40.5	DMC(HF) float64 -437.46 -40.51	DMC(PBE) float64 -437.47 -40.51	DMC(PBE0) float64 -437.46 -40.51	DMC(B3LYP) float64 -437.46 -40.51	DMC(HF)_err float64 0 0.01	DMC(PBE)_err float64 0 0.19	DMC(PBE0)_err float64 0 0	DMC(B3LYP)_err float64 0 0
1	5 Coordinates from ORCA-job frag_00001 C 0.95761131890095 -0.04189285845793 0.07926450882946 H 0.59154106713338 -0.77771324234785 -0.63428372652925 H 0.59102081669600 -0.29178794075495 1.07489041561781 H 0.59115551125802 0.94546898654717 -0.20174734392179 H 2.04707128601165 -0.04157494498644 0.07927614600377	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.95761131890095, -0.04189285845793, 0.07926450882946], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.59154106713338, -0.77771324234785, -0.63428372652925], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.591020816696, -0.29178794075495, 1.07489041561781], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.59115551125802, 0.94546898654717, -0.20174734392179], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.04707128601165, -0.04157494498644, 0.07927614600377], "properties": {}}], "@version": null}	-40.213319	-40.463311	-40.474441	-40.502281	-40.505949	-40.507009	-40.506361	-40.507445	0.000254	0.000324	0.000276	0.000268
2	4 Coordinates from ORCA-job frag_00002 N 0.95838313325616 0.00082896474207 -0.09090558044615 H 0.63367857764139 -0.48029118968121 -0.92142467892695 H 0.63368189113595 -0.52603396843322 0.71119202756623 H 1.97115639796650 -0.03000380662763 -0.09186176819312	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.95838313325616, 0.00082896474207, -0.09090558044615], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.63367857764139, -0.48029118968121, -0.92142467892695], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.63368189113595, -0.52603396843322, 0.71119202756623], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.9711563979665, -0.03000380662763, -0.09186176819312], "properties": {}}], "@version": null}	-56.217747	-56.506473	-56.512004	-56.548145	-56.548474	-56.549669	-56.549932	-56.548896	0.000295	0.000311	0.000333	0.001754
3	3 Coordinates from ORCA-job frag_00003 O 1.01914638660453 -0.02366360348982 0.09080990806855 H 0.73184266038548 -0.12603760301022 1.00396035735229 H 1.98191095300999 -0.02759879349996 0.12572973457916	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.01914638660453, -0.02366360348982, 0.09080990806855], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.73184266038548, -0.12603760301022, 1.00396035735229], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.98191095300999, -0.02759879349996, 0.12572973457916], "properties": {}}], "@version": null}	-76.056712	-76.372988	-76.374332	-76.422727	-76.418852	-76.713019	-76.420688	-76.413894	0.000557	0.187849	0.000325	0.001786
4	4 Coordinates from ORCA-job frag_00004 C 0.98989790782649 0.02340006532439 0.08719985328632 C -0.20759853869699 0.02340009741042 0.08719999037193 H 2.05322283878683 0.02339992398101 0.08720010102049 H -1.27092220791633 0.02339991328418 0.08720005532126	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.98989790782649, 0.02340006532439, 0.08719985328632], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.20759853869699, 0.02340009741042, 0.08719999037193], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.05322283878683, 0.02339992398101, 0.08720010102049], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.27092220791633, 0.02339991328418, 0.08720005532126], "properties": {}}], "@version": null}	-76.849752	-77.24987	-77.254838	-77.312373	-77.311679	-77.313623	-77.313971	-77.313162	0.000344	0.000428	0.000327	0.000451
5	3 Coordinates from ORCA-job frag_00005 C 0.97091888623401 -0.07609978449644 -0.06440023695551 N -0.17562187186916 -0.07610010775030 -0.06439988152408 H 2.03800298563516 -0.07610010775326 -0.06439988152041	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.97091888623401, -0.07609978449644, -0.06440023695551], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.17562187186916, -0.0761001077503, -0.06439988152408], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.03800298563516, -0.07610010775326, -0.06439988152041], "properties": {}}], "@version": null}	-92.908793	-93.343723	-93.342293	-93.409677	-93.400892	-93.404961	-93.403568	-93.402726	0.000346	0.000471	0.00038	0.000345
6	6 Coordinates from ORCA-job frag_00006 C 0.92457108352095 -0.06453180080586 0.01455555478400 C 0.26119115114613 0.68630089546174 0.88277494595172 H 0.41122155546083 -0.68794534613630 -0.70788794693530 H 2.00827395616555 -0.08606884466524 -0.01105288921339 H -0.82251191946061 0.70783849704965 0.90839339024741 H 0.77455417316715 1.30970659909602 1.60521694516555	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.92457108352095, -0.06453180080586, 0.014555554784], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.26119115114613, 0.68630089546174, 0.88277494595172], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.41122155546083, -0.6879453461363, -0.7078879469353], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.00827395616555, -0.08606884466524, -0.01105288921339], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.82251191946061, 0.70783849704965, 0.90839339024741], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.77455417316715, 1.30970659909602, 1.60521694516555], "properties": {}}], "@version": null}	-78.063952	-78.49937	-78.511288	-78.565017	-78.56579	-78.567073	-78.567466	-78.567823	0.000545	0.000328	0.000383	0.00039
7	5 Coordinates from ORCA-job frag_00007 C 0.92978364801943 0.09636192892953 -0.08095881062857 N 0.24281015286596 0.40465840490795 -1.09477275481278 H 0.41224948986257 -0.18756506550383 0.83566241618100 H 2.02449846469348 0.08242341539397 -0.04398472022723 H 0.83705824455856 0.64762131627238 -1.88994613051242	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.92978364801943, 0.09636192892953, -0.08095881062857], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.24281015286596, 0.40465840490795, -1.09477275481278], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.41224948986257, -0.18756506550383, 0.835662416181], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.02449846469348, 0.08242341539397, -0.04398472022723], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.83705824455856, 0.64762131627238, -1.88994613051242], "properties": {}}], "@version": null}	-94.06765	-94.542675	-94.547494	-94.610706	-94.603907	-94.606714	-94.60674	-94.606639	0.000482	0.000411	0.000377	0.00044
8	4 Coordinates from ORCA-job frag_00008 C 0.92959997835875 0.09295558443258 0.02615444776316 O 0.32971622585741 0.78441962967423 -0.74863167245845 H 0.40959727687087 -0.55674143735683 0.75667415454565 H 2.03728651891297 0.06776622325003 0.05580307014965	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.92959997835875, 0.09295558443258, 0.02615444776316], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.32971622585741, 0.78441962967423, -0.74863167245845], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.40959727687087, -0.55674143735683, 0.75667415454565], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.03728651891297, 0.06776622325003, 0.05580307014965], "properties": {}}], "@version": null}	-113.911974	-114.413952	-114.413623	-114.490151	-114.475162	-114.47875	-114.479237	-114.479545	0.000571	0.000437	0.00038	0.0004
9	8 Coordinates from ORCA-job frag_00009 C 0.99947405286170 -0.00270337256732 0.09878586469953 C 0.48737718002341 -1.36132090096361 0.57911703692429 H 0.65245537159572 0.80489669353398 0.74591427760180 H 0.64935876994390 0.21568444409237 -0.91284239445115 H 2.09156280606052 0.03263910309293 0.08790255199740 H 0.83749268258195 -1.57971470784434 1.59074320128908 H -0.60471168122738 -1.39666371720840 0.58999890310450 H 0.83439081816017 -2.16891754213561 -0.06801944116544	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.9994740528617, -0.00270337256732, 0.09878586469953], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.48737718002341, -1.36132090096361, 0.57911703692429], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.65245537159572, 0.80489669353398, 0.7459142776018], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6493587699439, 0.21568444409237, -0.91284239445115], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.09156280606052, 0.03263910309293, 0.0879025519974], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.83749268258195, -1.57971470784434, 1.59074320128908], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.60471168122738, -1.3966637172084, 0.5899989031045], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.83439081816017, -2.16891754213561, -0.06801944116544], "properties": {}}], "@version": null}	-79.259737	-79.730731	-79.750032	-79.799178	-79.807523	-79.810118	-79.809887	-79.810941	0.00044	0.00047	0.000414	0.000444
10	5 Coordinates from ORCA-job frag_00010 C 0.94889458100868 -0.06737010772258 0.02886559659945 F 0.48451521645070 -1.17449668187373 -0.67142268122704 H 0.57635681154887 -0.12143358224462 1.05344858616158 H 0.57844127115732 0.83823938862337 -0.45409160032790 H 2.04019211983442 -0.07773901678244 0.02160009879391	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.94889458100868, -0.06737010772258, 0.02886559659945], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [0.4845152164507, -1.17449668187373, -0.67142268122704], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.57635681154887, -0.12143358224462, 1.05344858616158], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.57844127115732, 0.83823938862337, -0.4540916003279], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.04019211983442, -0.07773901678244, 0.02160009879391], "properties": {}}], "@version": null}	-139.094045	-139.638948	-139.646386	-139.732988	-139.723583	-139.725743	-139.726877	-139.727284	0.000613	0.000447	0.000416	0.000441
11	7 Coordinates from ORCA-job frag_00011 C 1.04909822660832 0.07551696723048 0.06202890737071 N 0.57455604760946 1.40883235040824 -0.30857036811815 H 0.70283546017967 -0.64859030992522 -0.67716246876789 H 0.72529464228908 -0.27486836601443 1.05239457178537 H 2.14075108276112 0.06217565803753 0.03811514524961 H -0.43829576788141 1.44359502534646 -0.31999451981593 H 0.88676030843376 2.10493867491695 0.35738873229628	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.04909822660832, 0.07551696723048, 0.06202890737071], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.57455604760946, 1.40883235040824, -0.30857036811815], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.70283546017967, -0.64859030992522, -0.67716246876789], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.72529464228908, -0.27486836601443, 1.05239457178537], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.14075108276112, 0.06217565803753, 0.03811514524961], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.43829576788141, 1.44359502534646, -0.31999451981593], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.88676030843376, 2.10493867491695, 0.35738873229628], "properties": {}}], "@version": null}	-95.25308	-95.762573	-95.775656	-95.834242	-95.837015	-95.839544	-95.839004	-95.839503	0.000406	0.000532	0.000574	0.000393
12	6 Coordinates from ORCA-job frag_00012 C 0.93877535291538 0.03779909649057 0.03855365060306 O 0.45018617174933 -0.90317916336523 -0.90858529583511 H 0.56163656870187 -0.27033233077562 1.01339520967793 H 0.57606012966015 1.05206754300084 -0.16675184599059 H 2.03410422791442 0.05358148084797 0.08324980788622 H 0.77563754905886 -0.65713662619852 -1.78016152634151	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.93877535291538, 0.03779909649057, 0.03855365060306], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.45018617174933, -0.90317916336523, -0.90858529583511], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.56163656870187, -0.27033233077562, 1.01339520967793], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.57606012966015, 1.05206754300084, -0.16675184599059], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.03410422791442, 0.05358148084797, 0.08324980788622], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.77563754905886, -0.65713662619852, -1.78016152634151], "properties": {}}], "@version": null}	-115.088982	-115.62548	-115.633531	-115.705986	-115.701338	-115.704134	-115.703828	-115.704491	0.0007	0.00051	0.000365	0.000394
13	4 Coordinates from ORCA-job frag_00013 N 0.84881728560687 -0.01527298698778 -0.06915795865612 N 0.38563310565942 -1.14947988114638 0.09125507280342 H 1.88000443584838 -0.10768808918414 -0.05610365825097 H -0.64555482711467 -1.05705904268170 0.07820654410366	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.84881728560687, -0.01527298698778, -0.06915795865612], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.38563310565942, -1.14947988114638, 0.09125507280342], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.88000443584838, -0.10768808918414, -0.05610365825097], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.64555482711467, -1.0570590426817, 0.07820654410366], "properties": {}}], "@version": null}	-110.039197	-110.557536	-110.554492	-110.626197	-110.609811	-110.613715	-110.614966	-110.613089	0.000508	0.000589	0.000401	0.000473
14	3 Coordinates from ORCA-job frag_00014 N 0.88743870687129 0.04599949911525 0.03694113238205 O 0.38829242926163 -0.48270732505476 0.98796003616498 H 1.94796886386707 -0.00509217406049 0.12879883145297	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.88743870687129, 0.04599949911525, 0.03694113238205], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.38829242926163, -0.48270732505476, 0.98796003616498], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.94796886386707, -0.00509217406049, 0.12879883145297], "properties": {}}], "@version": null}	-129.837474	-130.389107	-130.379164	-130.463767	-130.437215	-130.441371	-130.441652	-130.441722	0.0004	0.000529	0.000565	0.000408
15	6 Coordinates from ORCA-job frag_00015 N 1.05249757051453 -0.06904481274133 0.06520357250932 N 0.61756650448001 1.03329554575181 -0.81915541979614 H 0.76136654417948 -0.91349371716604 -0.42205158586869 H 2.06606577242362 -0.08199360088093 -0.02454475887444 H -0.39600932613190 1.04618743852041 -0.72949225553383 H 0.90861293453426 1.87774914651607 -0.33185955243622	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.05249757051453, -0.06904481274133, 0.06520357250932], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.61756650448001, 1.03329554575181, -0.81915541979614], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.76136654417948, -0.91349371716604, -0.42205158586869], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.06606577242362, -0.08199360088093, -0.02454475887444], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.3960093261319, 1.04618743852041, -0.72949225553383], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.90861293453426, 1.87774914651607, -0.33185955243622], "properties": {}}], "@version": null}	-111.217872	-111.772075	-111.77702	-111.845159	-111.839486	-111.842432	-111.843159	-111.84273	0.000438	0.000539	0.000501	0.000404
16	5 Coordinates from ORCA-job frag_00016 N 1.04634122924945 0.01695400041402 0.13193128383752 O 0.79647758679542 1.02918590553126 -0.86549985292516 H 0.49593330305568 -0.77912779617120 -0.18026845408545 H 2.02013870001384 -0.23712868973602 -0.01694022504688 H 0.46170918088560 1.76571657996195 -0.34242275178004	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.04634122924945, 0.01695400041402, 0.13193128383752], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.79647758679542, 1.02918590553126, -0.86549985292516], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.49593330305568, -0.7791277961712, -0.18026845408545], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.02013870001384, -0.23712868973602, -0.01694022504688], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.4617091808856, 1.76571657996195, -0.34242275178004], "properties": {}}], "@version": null}	-131.041109	-131.625438	-131.624689	-131.706468	-131.691675	-131.695371	-131.694795	-131.695385	0.000457	0.000387	0.000496	0.000471
17	7 Coordinates from ORCA-job frag_00017 C 0.41326553311145 0.77549033760003 0.00287585737399 C 0.74323798210418 -0.46901329545917 -0.01235692455860 C -0.73751731167599 -0.19384567116167 0.00580353929335 H 0.70310831151495 1.81128786170860 0.01024512378913 H 1.50525456529431 -1.22785985389257 -0.02782201396899 H -1.32368083961877 -0.33910732395653 -0.90071877461629 H -1.30376824073014 -0.35705205483869 0.92197319268741	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.41326553311145, 0.77549033760003, 0.00287585737399], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.74323798210418, -0.46901329545917, -0.0123569245586], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.73751731167599, -0.19384567116167, 0.00580353929335], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.70310831151495, 1.8112878617086, 0.01024512378913], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.50525456529431, -1.22785985389257, -0.02782201396899], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.32368083961877, -0.33910732395653, -0.90071877461629], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.30376824073014, -0.35705205483869, 0.92197319268741], "properties": {}}], "@version": null}	-115.865403	-116.501551	-116.514697	-116.585172	-116.587215	-116.589811	-116.590204	-116.589338	0.000654	0.000539	0.000489	0.00063
18	9 Coordinates from ORCA-job frag_00018 C -0.38775756789587 0.77709073093355 0.00307515136209 C 0.86198092374778 -0.05512189154095 -0.09505822880645 C -0.47446063626248 -0.72057368711980 0.09142521956240 H -0.54941191311666 1.34844169315248 0.90733776441609 H -0.75269662425573 1.25599218558344 -0.89555723334969 H 1.34366004006824 -0.14190608385531 -1.06031587007938 H 1.54824963863684 -0.04434804093670 0.74178681240263 H -0.69406714215267 -1.16165139927947 1.05479290891572 H -0.89559671876946 -1.25792350693726 -0.74748652442339	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.38775756789587, 0.77709073093355, 0.00307515136209], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.86198092374778, -0.05512189154095, -0.09505822880645], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.47446063626248, -0.7205736871198, 0.0914252195624], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.54941191311666, 1.34844169315248, 0.90733776441609], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.75269662425573, 1.25599218558344, -0.89555723334969], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.34366004006824, -0.14190608385531, -1.06031587007938], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.54824963863684, -0.0443480409367, 0.74178681240263], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.69406714215267, -1.16165139927947, 1.05479290891572], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.89559671876946, -1.25792350693726, -0.74748652442339], "properties": {}}], "@version": null}	-117.101104	-117.76693	-117.789162	-117.855193	-117.866485	-117.869248	-117.868524	-117.868735	0.000507	0.000543	0.000571	0.00051
19	7 Coordinates from ORCA-job frag_00019 C 1.30073308828012 -0.00032256810666 0.00424325261462 C 0.00000122878872 -0.00008268838815 -0.00009763870915 C -1.30073188311700 0.00028813149423 -0.00431244662161 H 1.86258170896229 0.67628967667315 0.63893466672865 H 1.86665971079397 -0.67711180075161 -0.62661817211820 H -1.86694766982291 -0.63237197871223 0.67056179360904 H -1.86229618388518 0.63331122779127 -0.68271145550334	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.30073308828012, -0.00032256810666, 0.00424325261462], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.22878872e-06, -8.268838815e-05, -9.763870915e-05], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.300731883117, 0.00028813149423, -0.00431244662161], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.86258170896229, 0.67628967667315, 0.63893466672865], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.86665971079397, -0.67711180075161, -0.6266181721182], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.86694766982291, -0.63237197871223, 0.67056179360904], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.86229618388518, 0.63331122779127, -0.68271145550334], "properties": {}}], "@version": null}	-115.905715	-116.537092	-116.54762	-116.626229	-116.619628	-116.623361	-116.624443	-116.624145	0.000624	0.000451	0.000507	0.000558
20	6 Coordinates from ORCA-job frag_00020 C -0.68236151202243 -0.03532059470384 0.03909231021608 N 0.61339170013195 0.02063067248688 -0.03340064033304 H 1.10231901076459 -0.87707409704197 0.09256371367930 O 1.35364684877840 1.01616175602879 -0.23223818901258 H -1.13563208485775 -0.99734960856500 0.21625135151412 H -1.25126396279475 0.87295187179516 -0.08236854606388	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.68236151202243, -0.03532059470384, 0.03909231021608], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.61339170013195, 0.02063067248688, -0.03340064033304], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.10231901076459, -0.87707409704197, 0.0925637136793], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.3536468487784, 1.01616175602879, -0.23223818901258], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.13563208485775, -0.997349608565, 0.21625135151412], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.25126396279475, 0.87295187179516, -0.08236854606388], "properties": {}}], "@version": null}	-168.879485	-169.681639	-169.67293	-169.779387	-169.751388	-169.759494	-169.758493	-169.759141	0.000569	0.000457	0.000793	0.000575
21	7 Coordinates from ORCA-job frag_00021 C 1.00969302388484 0.03635519870533 0.13375808236706 C 0.52526375540596 -0.44543666857676 1.41856892762285 C 0.12322937188888 -0.84504916123851 2.47612397886488 H 0.65452936666792 1.05158138845687 -0.05839740222433 H 0.65518521535687 -0.60109439273053 -0.67801267582878 H 2.10161459549051 0.04603395220380 0.10462216979855 H -0.23371532869497 -1.19899031682021 3.41193691939976	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.00969302388484, 0.03635519870533, 0.13375808236706], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.52526375540596, -0.44543666857676, 1.41856892762285], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.12322937188888, -0.84504916123851, 2.47612397886488], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.65452936666792, 1.05158138845687, -0.05839740222433], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.65518521535687, -0.60109439273053, -0.67801267582878], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.10161459549051, 0.0460339522038, 0.10462216979855], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.23371532869497, -1.19899031682021, 3.41193691939976], "properties": {}}], "@version": null}	-115.90837	-116.532242	-116.545012	-116.623234	-116.625218	-116.628439	-116.628567	-116.628163	0.000564	0.000475	0.000619	0.000509
22	6 Coordinates from ORCA-job frag_00022 C -0.48703384964686 0.01491171607212 -0.00836442760370 C 0.96608951918505 -0.03221454568498 0.01673265509461 N 2.11506065080101 -0.06799017017490 0.03655374726459 H -0.88346693577958 -0.01122235706125 1.00720543754867 H -0.82528625987527 0.93268870654949 -0.49135994633192 H -0.88536312468435 -0.83617334970048 -0.56086746597225	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.48703384964686, 0.01491171607212, -0.0083644276037], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.96608951918505, -0.03221454568498, 0.01673265509461], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [2.11506065080101, -0.0679901701749, 0.03655374726459], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.88346693577958, -0.01122235706125, 1.00720543754867], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.82528625987527, 0.93268870654949, -0.49135994633192], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.88536312468435, -0.83617334970048, -0.56086746597225], "properties": {}}], "@version": null}	-131.973658	-132.631055	-132.637691	-132.725885	-132.72066	-132.725708	-132.725745	-132.724047	0.000458	0.000548	0.000467	0.000639
23	9 Coordinates from ORCA-job frag_00023 C -1.12440934346880 -0.04806550122395 0.16813182777240 C 0.30867020093722 0.37902719562336 0.23611526685956 C 1.31737920631398 -0.20382254531145 -0.40051768613640 H -1.49452034424289 -0.33730360359499 1.15686844184147 H -1.26173821615433 -0.89395763442705 -0.50643510940198 H -1.76124187688674 0.77171862009547 -0.17896665085686 H 0.51908045767987 1.23809067554565 0.86923663706472 H 2.33302713868412 0.15929864869789 -0.30197005771610 H 1.16365277713758 -1.06498585540493 -1.04236266942681	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.1244093434688, -0.04806550122395, 0.1681318277724], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.30867020093722, 0.37902719562336, 0.23611526685956], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.31737920631398, -0.20382254531145, -0.4005176861364], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.49452034424289, -0.33730360359499, 1.15686844184147], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.26173821615433, -0.89395763442705, -0.50643510940198], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.76124187688674, 0.77171862009547, -0.17896665085686], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.51908045767987, 1.23809067554565, 0.86923663706472], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.33302713868412, 0.15929864869789, -0.3019700577161], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.16365277713758, -1.06498585540493, -1.04236266942681], "properties": {}}], "@version": null}	-117.116388	-117.775316	-117.795057	-117.869519	-117.875152	-117.87786	-117.878927	-117.879006	0.000527	0.000663	0.000679	0.000658
24	8 Coordinates from ORCA-job frag_00024 C -0.82727429592902 0.01030664969213 0.00017278149172 C 0.61951330383871 0.33727544230814 0.23156930876598 N 1.64193791251540 -0.29304286338173 -0.16773646199924 H -1.38510479797154 0.04108144973460 0.93934560033582 H -1.27816745227164 0.75937359214997 -0.65751526200655 H -0.95304581894679 -0.97168777618974 -0.46061539339796 H 0.80340548054882 1.24721830326059 0.81017454650284 H 1.37873566821606 -1.13062479757397 -0.69539511969262	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.82727429592902, 0.01030664969213, 0.00017278149172], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.61951330383871, 0.33727544230814, 0.23156930876598], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.6419379125154, -0.29304286338173, -0.16773646199924], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.38510479797154, 0.0410814497346, 0.93934560033582], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.27816745227164, 0.75937359214997, -0.65751526200655], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.95304581894679, -0.97168777618974, -0.46061539339796], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.80340548054882, 1.24721830326059, 0.81017454650284], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.37873566821606, -1.13062479757397, -0.69539511969262], "properties": {}}], "@version": null}	-133.124689	-133.82363	-133.836071	-133.920071	-133.917474	-133.922286	-133.922156	-133.921638	0.000667	0.000776	0.000672	0.000668
25	7 Coordinates from ORCA-job frag_00025 C -0.64468321630135 0.01062704701306 -0.05366043203500 C 0.85022892722496 -0.03547073000157 0.05535111117543 O 1.53582682261529 -0.94332397077438 -0.33705436681688 H -0.95143210773990 0.90985603064376 -0.59618161994900 H -1.08182327290217 0.08631998850416 0.94651057577468 H -1.02310827146620 -0.87593190269362 -0.55978474929080 H 1.31509111856938 0.84792353730858 0.54491948114157	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.64468321630135, 0.01062704701306, -0.053660432035], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.85022892722496, -0.03547073000157, 0.05535111117543], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.53582682261529, -0.94332397077438, -0.33705436681688], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9514321077399, 0.90985603064376, -0.596181619949], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.08182327290217, 0.08631998850416, 0.94651057577468], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.0231082714662, -0.87593190269362, -0.5597847492908], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.31509111856938, 0.84792353730858, 0.54491948114157], "properties": {}}], "@version": null}	-152.974731	-153.700261	-153.707562	-153.805063	-153.794551	-153.799977	-153.799176	-153.799329	0.000644	0.000483	0.000834	0.000595
26	11 Coordinates from ORCA-job frag_00026 C -1.26923815273120 -0.18075780710361 0.19833721621260 C 0.01462299743166 0.60762781710562 -0.05691403612436 C 1.25856932095196 -0.27474432414796 -0.15440399987695 H -2.14060095880082 0.47786764931522 0.21437847180707 H -1.23069797777345 -0.70636117204625 1.15682100184477 H -1.43319191456408 -0.93128220217890 -0.57900685825947 H -0.09355997350895 1.18391908746110 -0.98124040424216 H 0.15468771709837 1.34386118653753 0.74132388797501 H 2.15140707010859 0.31814230656628 -0.36537529566413 H 1.43145753820476 -0.82140444160993 0.77706017919453 H 1.15654433358315 -1.01686809989911 -0.95098016286691	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.2692381527312, -0.18075780710361, 0.1983372162126], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.01462299743166, 0.60762781710562, -0.05691403612436], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.25856932095196, -0.27474432414796, -0.15440399987695], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.14060095880082, 0.47786764931522, 0.21437847180707], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.23069797777345, -0.70636117204625, 1.15682100184477], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.43319191456408, -0.9312822021789, -0.57900685825947], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.09355997350895, 1.1839190874611, -0.98124040424216], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.15468771709837, 1.34386118653753, 0.74132388797501], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.15140707010859, 0.31814230656628, -0.36537529566413], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.43145753820476, -0.82140444160993, 0.77706017919453], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.15654433358315, -1.01686809989911, -0.95098016286691], "properties": {}}], "@version": null}	-118.307579	-119.000406	-119.027856	-119.097919	-119.112245	-119.115443	-119.116138	-119.116427	0.000617	0.000493	0.000528	0.000619
27	8 Coordinates from ORCA-job frag_00027 C -0.77178284682757 0.02469445047622 0.03513875119080 C 0.73005655246185 -0.09934483506297 -0.03199427793705 F 1.31859718096879 1.16815796345121 -0.06642561667358 H -1.22410936904782 -0.96993069752888 0.04366300064262 H -1.08105351363293 0.54881315116817 0.94081908548892 H -1.15741897249075 0.56825000931912 -0.82835606945702 H 1.13335873991489 -0.61681273120538 0.84167055663893 H 1.05235222865355 -0.62402731061749 -0.93451542989362	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.77178284682757, 0.02469445047622, 0.0351387511908], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.73005655246185, -0.09934483506297, -0.03199427793705], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [1.31859718096879, 1.16815796345121, -0.06642561667358], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.22410936904782, -0.96993069752888, 0.04366300064262], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.08105351363293, 0.54881315116817, 0.94081908548892], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.15741897249075, 0.56825000931912, -0.82835606945702], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.13335873991489, -0.61681273120538, 0.84167055663893], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.05235222865355, -0.62402731061749, -0.93451542989362], "properties": {}}], "@version": null}	-178.149155	-178.916402	-178.931683	-179.039566	-179.03553	-179.038105	-179.038864	-179.039666	0.000679	0.000499	0.000699	0.000815
28	10 Coordinates from ORCA-job frag_00028 C -0.95458414050076 -0.42617466249610 -0.28081663767300 C 0.14697552398739 0.62357489684579 -0.12345464934725 N 1.37340874849104 0.17356564711683 0.53837115253614 H -1.28611821073254 -0.79602140119692 0.69355558871203 H -0.60199282672279 -1.28374773571967 -0.85996865695463 H -1.82651530826234 -0.01049877654664 -0.79424910805355 H -0.24248999857403 1.47541458735463 0.44110909835072 H 0.42853007575155 1.01446067275633 -1.10526969048501 H 1.16836984131812 -0.17884273678248 1.46752521622406 H 1.79441629524437 -0.59183049133179 0.02329768669048	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.95458414050076, -0.4261746624961, -0.280816637673], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.14697552398739, 0.62357489684579, -0.12345464934725], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.37340874849104, 0.17356564711683, 0.53837115253614], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.28611821073254, -0.79602140119692, 0.69355558871203], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.60199282672279, -1.28374773571967, -0.85996865695463], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.82651530826234, -0.01049877654664, -0.79424910805355], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.24248999857403, 1.47541458735463, 0.44110909835072], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.42853007575155, 1.01446067275633, -1.10526969048501], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.16836984131812, -0.17884273678248, 1.46752521622406], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.79441629524437, -0.59183049133179, 0.02329768669048], "properties": {}}], "@version": null}	-134.303826	-135.036063	-135.056928	-135.136559	-135.1452	-135.147888	-135.149009	-135.149002	0.00059	0.000505	0.000592	0.000577
29	9 Coordinates from ORCA-job frag_00029 C -0.96585035910034 -0.32434088762679 0.03318884799672 C 0.53134522676025 -0.11230611454751 -0.02267153658951 O 0.78211310456689 1.29194360847551 0.00523940281994 H -1.20560796389493 -1.38966780722678 0.00883055624356 H -1.37782090852892 0.10259887380285 0.94927794904009 H -1.45269076368616 0.15881226635506 -0.81501744629362 H 1.01592521150970 -0.60600168775556 0.82945895792792 H 0.94027655912166 -0.55909627455079 -0.93835198641766 H 1.73220989325184 1.43805802307401 -0.04985474472744	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.96585035910034, -0.32434088762679, 0.03318884799672], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.53134522676025, -0.11230611454751, -0.02267153658951], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.78211310456689, 1.29194360847551, 0.00523940281994], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.20560796389493, -1.38966780722678, 0.00883055624356], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.37782090852892, 0.10259887380285, 0.94927794904009], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.45269076368616, 0.15881226635506, -0.81501744629362], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.0159252115097, -0.60600168775556, 0.82945895792792], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.94027655912166, -0.55909627455079, -0.93835198641766], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.73220989325184, 1.43805802307401, -0.04985474472744], "properties": {}}], "@version": null}	-154.142353	-154.900783	-154.916858	-155.010515	-155.012642	-155.015273	-155.016039	-155.015639	0.000567	0.000536	0.000764	0.00052
30	8 Coordinates from ORCA-job frag_00030 C 1.01450857451079 0.13888990581274 0.01382534299945 N -0.12529613941576 -0.64547085656353 -0.41723820202470 C -1.27708102313366 -0.26766919079524 -0.07626536562998 H 0.74284698469006 1.01071697636845 0.62559912015524 H 1.56515576267188 0.47996015603310 -0.86615930372597 H 1.69002025522529 -0.50224734444592 0.58495480384224 H -2.14445383022011 -0.84399161355406 -0.39380290573753 H -1.46550058432850 0.62971196714444 0.52898651012125	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.01450857451079, 0.13888990581274, 0.01382534299945], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.12529613941576, -0.64547085656353, -0.4172382020247], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.27708102313366, -0.26766919079524, -0.07626536562998], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.74284698469006, 1.01071697636845, 0.62559912015524], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.56515576267188, 0.4799601560331, -0.86615930372597], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.69002025522529, -0.50224734444592, 0.58495480384224], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.14445383022011, -0.84399161355406, -0.39380290573753], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.4655005843285, 0.62971196714444, 0.52898651012125], "properties": {}}], "@version": null}	-133.111116	-133.810127	-133.821877	-133.907148	-133.902731	-133.908297	-133.905989	-133.907113	0.000496	0.000536	0.000532	0.00058
31	7 Coordinates from ORCA-job frag_00031 C 0.87818636033708 0.01230842072420 0.06191183153114 N 0.19419657492456 1.20649781692633 0.54976981494445 N 0.96674677521316 2.06526136542497 0.98507691088761 H 0.60032790974665 -0.12104884479127 -0.98674720428594 H 0.48257128224326 -0.84408224107083 0.61065579703121 H 1.96310884921950 0.08326886229142 0.17652747725553 H 0.38796224831579 2.86009462049519 1.30060537263600	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.87818636033708, 0.0123084207242, 0.06191183153114], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.19419657492456, 1.20649781692633, 0.54976981494445], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.96674677521316, 2.06526136542497, 0.98507691088761], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.60032790974665, -0.12104884479127, -0.98674720428594], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.48257128224326, -0.84408224107083, 0.61065579703121], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.9631088492195, 0.08326886229142, 0.17652747725553], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.38796224831579, 2.86009462049519, 1.300605372636], "properties": {}}], "@version": null}	-149.089033	-149.831445	-149.835123	-149.929123	-149.916718	-149.919904	-149.920896	-149.920484	0.000501	0.000502	0.000472	0.000539
32	10 Coordinates from ORCA-job frag_00032 C -1.06089163709025 0.60213827510442 0.08566130969800 N -0.12556440931823 -0.40461139490047 0.55911544858560 C 1.15081227381581 -0.39213355772500 -0.13551475786285 H -1.29295951927379 0.53287264031711 -0.99098087942695 H -0.64495511604547 1.59677758463869 0.27105426629783 H -1.99574405629281 0.52592443481761 0.64262600257778 H -0.54712414623701 -1.32282116839298 0.49108326430891 H 1.81344995949170 -1.14456424800702 0.29395815121511 H 1.07663027392955 -0.57653023552327 -1.22131572455437 H 1.62634637702050 0.58284766967092 0.00431291916093	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.06089163709025, 0.60213827510442, 0.085661309698], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.12556440931823, -0.40461139490047, 0.5591154485856], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.15081227381581, -0.392133557725, -0.13551475786285], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.29295951927379, 0.53287264031711, -0.99098087942695], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.64495511604547, 1.59677758463869, 0.27105426629783], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.99574405629281, 0.52592443481761, 0.64262600257778], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.54712414623701, -1.32282116839298, 0.49108326430891], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.8134499594917, -1.14456424800702, 0.29395815121511], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.07663027392955, -0.57653023552327, -1.22131572455437], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.6263463770205, 0.58284766967092, 0.00431291916093], "properties": {}}], "@version": null}	-134.292281	-135.023955	-135.044466	-135.124962	-135.131626	-135.135541	-135.135912	-135.135604	0.000554	0.000487	0.00044	0.000468
33	9 Coordinates from ORCA-job frag_00033 C -0.98549167123334 0.01621822630420 -0.04853244499763 N 0.28917913577049 0.70997644263203 0.04628829839923 N 1.43224972813054 -0.13385813922382 -0.03508492111455 H -1.08722756906864 -0.82183546317860 0.66093466794957 H -1.11507674533661 -0.38378783518157 -1.05772555060462 H -1.79233822384162 0.72767769195544 0.14035043006058 H 0.35793018450810 1.21672606572514 0.91859540661411 H 1.65028287857846 -0.28568293190235 -1.01288119438394 H 1.25049228249263 -1.04543405713046 0.38805530807726	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.98549167123334, 0.0162182263042, -0.04853244499763], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.28917913577049, 0.70997644263203, 0.04628829839923], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.43224972813054, -0.13385813922382, -0.03508492111455], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.08722756906864, -0.8218354631786, 0.66093466794957], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.11507674533661, -0.38378783518157, -1.05772555060462], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.79233822384162, 0.72767769195544, 0.14035043006058], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.3579301845081, 1.21672606572514, 0.91859540661411], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.65028287857846, -0.28568293190235, -1.01288119438394], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.25049228249263, -1.04543405713046, 0.38805530807726], "properties": {}}], "@version": null}	-150.26609	-151.041091	-151.054172	-151.143717	-151.14173	-151.145998	-151.146702	-151.14508	0.000845	0.000641	0.000576	0.000483
34	8 Coordinates from ORCA-job frag_00034 C -0.44063905887178 -0.13387888639470 -0.73118001124319 N -0.08817973961472 0.42022563430756 0.56951344578422 O 1.10945038369158 -0.25239093615736 1.02336661048691 H 0.40224884787892 -0.15451571468560 -1.43223145170618 H -0.82018685521276 -1.14848580344706 -0.60304703080986 H -1.24067815085388 0.48172318232642 -1.14835772333095 H 0.22576805163497 1.37753283614076 0.43321865786460 H 0.85221652134766 -0.59031031209002 1.88871750295447	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.44063905887178, -0.1338788863947, -0.73118001124319], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.08817973961472, 0.42022563430756, 0.56951344578422], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.10945038369158, -0.25239093615736, 1.02336661048691], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.40224884787892, -0.1545157146856, -1.43223145170618], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.82018685521276, -1.14848580344706, -0.60304703080986], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.24067815085388, 0.48172318232642, -1.14835772333095], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.22576805163497, 1.37753283614076, 0.4332186578646], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.85221652134766, -0.59031031209002, 1.88871750295447], "properties": {}}], "@version": null}	-170.084498	-170.891332	-170.897586	-171.001839	-170.990342	-170.9956	-170.995451	-170.995434	0.000763	0.000579	0.000625	0.000504
35	9 Coordinates from ORCA-job frag_00035 C 1.11397544312170 0.28844665902479 -0.24291852509873 O -0.13226645464320 -0.04614729676072 -0.81420971174213 C -1.12784514730974 -0.29343400205018 0.15291756873955 H 1.04494497902991 1.19542325256309 0.37360076921534 H 1.80841438578920 0.46947083414189 -1.06196440069651 H 1.50092529451709 -0.52555387591636 0.38456488096432 H -2.04142169301954 -0.55371513602732 -0.38120101714236 H -1.31559761530859 0.59212936203341 0.77589293903293 H -0.85102919217683 -1.12661979700860 0.81321749672759	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.1139754431217, 0.28844665902479, -0.24291852509873], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.1322664546432, -0.04614729676072, -0.81420971174213], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.12784514730974, -0.29343400205018, 0.15291756873955], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.04494497902991, 1.19542325256309, 0.37360076921534], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.8084143857892, 0.46947083414189, -1.06196440069651], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.50092529451709, -0.52555387591636, 0.38456488096432], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.04142169301954, -0.55371513602732, -0.38120101714236], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.31559761530859, 0.59212936203341, 0.77589293903293], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.85102919217683, -1.1266197970086, 0.81321749672759], "properties": {}}], "@version": null}	-154.126046	-154.883679	-154.898532	-154.994438	-154.991319	-154.99523	-154.994416	-154.995093	0.000528	0.000528	0.000401	0.000451
36	8 Coordinates from ORCA-job frag_00036 C 1.02670191543521 0.13933155675414 -0.02311933447402 O -0.10207705921989 -0.62759964331148 0.35909917935077 N -1.29983928844631 0.06483737903820 -0.03518425850519 H 1.00218972291895 1.13567457174447 0.42758717273435 H 1.09785199444562 0.24003716738982 -1.11182526071008 H 1.89314307196942 -0.41014258537596 0.34673677420001 H -1.71986791671837 -0.53095149780576 -0.74711453386768 H -1.89810244038464 -0.01128694843343 0.78382026127184	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.02670191543521, 0.13933155675414, -0.02311933447402], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.10207705921989, -0.62759964331148, 0.35909917935077], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.29983928844631, 0.0648373790382, -0.03518425850519], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.00218972291895, 1.13567457174447, 0.42758717273435], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.09785199444562, 0.24003716738982, -1.11182526071008], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.89314307196942, -0.41014258537596, 0.34673677420001], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.71986791671837, -0.53095149780576, -0.74711453386768], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.89810244038464, -0.01128694843343, 0.78382026127184], "properties": {}}], "@version": null}	-170.077967	-170.883561	-170.889279	-170.995004	-170.97977	-170.985814	-170.98698	-170.986343	0.000619	0.000553	0.000573	0.000645
37	6 Coordinates from ORCA-job frag_00037 F 1.51641136403664 -0.83515440935706 0.00243969750956 C 0.59736192088689 0.15186066829355 0.03267334659994 C -0.69646846034087 -0.08821782471122 -0.03335903243050 H 1.06030559152755 1.12641508840581 0.12035329532489 H -1.08650311466551 -1.09333935536534 -0.11773624557386 H -1.39110730144470 0.73843583273425 -0.00437106143003	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [1.51641136403664, -0.83515440935706, 0.00243969750956], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.59736192088689, 0.15186066829355, 0.03267334659994], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.69646846034087, -0.08821782471122, -0.0333590324305], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.06030559152755, 1.12641508840581, 0.12035329532489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.08650311466551, -1.09333935536534, -0.11773624557386], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.3911073014447, 0.73843583273425, -0.00437106143003], "properties": {}}], "@version": null}	-176.953456	-177.691146	-177.69782	-177.809189	-177.794573	-177.799559	-177.799955	-177.798924	0.000747	0.000607	0.000561	0.000531
38	5 Coordinates from ORCA-job frag_00038 F 0.92059628127750 0.00569349962438 0.00191899070305 C 2.27432026459716 0.02214498866827 -0.07361922192990 N 2.92519728449047 0.20975432316281 -1.11403284844748 H 2.71199829322737 -0.15903614484477 0.90264274418265 H 2.32998787640749 0.36004333338931 -1.92910966450831	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [0.9205962812775, 0.00569349962438, 0.00191899070305], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.27432026459716, 0.02214498866827, -0.0736192219299], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [2.92519728449047, 0.20975432316281, -1.11403284844748], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.71199829322737, -0.15903614484477, 0.90264274418265], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.32998787640749, 0.36004333338931, -1.92910966450831], "properties": {}}], "@version": null}	-192.973925	-193.752636	-193.751837	-193.872255	-193.850665	-193.856521	-193.85698	-193.856492	0.000637	0.000504	0.000501	0.000529
39	4 Coordinates from ORCA-job frag_00039 F 1.08137781626712 -0.04770608206705 -0.09472849311319 C 2.42698175139913 -0.08268168927566 -0.00599229352279 O 2.99197662022548 -0.44674198226647 0.95905658509169 H 2.85726381210827 0.27532975360918 -0.94763579845571	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [1.08137781626712, -0.04770608206705, -0.09472849311319], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.42698175139913, -0.08268168927566, -0.00599229352279], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [2.99197662022548, -0.44674198226647, 0.95905658509169], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.85726381210827, 0.27532975360918, -0.94763579845571], "properties": {}}], "@version": null}	-212.831658	-213.63762	-213.631773	-213.764936	-213.73645	-213.742495	-213.742953	-213.742797	0.000505	0.000549	0.000511	0.000773
40	5 Coordinates from ORCA-job frag_00040 F -1.07575632974925 -0.76075462089383 -0.04088333412877 C -0.00261762262268 0.07723484915637 0.00832085798024 F 1.13664010568898 -0.65964672849427 -0.11528936699045 H 0.00669872014921 0.57338399702498 0.98061385164597 H -0.06496487346627 0.76978250320674 -0.83276200850699	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [-1.07575632974925, -0.76075462089383, -0.04088333412877], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.00261762262268, 0.07723484915637, 0.00832085798024], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [1.13664010568898, -0.65964672849427, -0.11528936699045], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.00669872014921, 0.57338399702498, 0.98061385164597], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.06496487346627, 0.76978250320674, -0.83276200850699], "properties": {}}], "@version": null}	-237.994093	-238.836805	-238.840175	-238.984072	-238.961824	-238.966395	-238.967523	-238.966879	0.000679	0.000668	0.00087	0.000549
41	8 Coordinates from ORCA-job frag_00041 N -0.03610451703135 0.90686788344392 -0.49931904105710 C 0.74293247865986 -0.25363025632710 -0.04615065214231 C -0.73519534312095 -0.27662751919454 0.01894945642418 H -0.01739466555284 1.64517752526150 0.19706094911201 H 1.25936799133891 -0.78761750531104 -0.83406404715650 H 1.29002291032363 -0.18372030912680 0.88744363048840 H -1.30253183654160 -0.82759708769047 -0.72083050513608 H -1.20109701807567 -0.22305273105547 0.99691020946740	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.03610451703135, 0.90686788344392, -0.4993190410571], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.74293247865986, -0.2536302563271, -0.04615065214231], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.73519534312095, -0.27662751919454, 0.01894945642418], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.01739466555284, 1.6451775252615, 0.19706094911201], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.25936799133891, -0.78761750531104, -0.8340640471565], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.29002291032363, -0.1837203091268, 0.8874436304884], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.3025318365416, -0.82759708769047, -0.72083050513608], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.20109701807567, -0.22305273105547, 0.9969102094674], "properties": {}}], "@version": null}	-133.089828	-133.796235	-133.810769	-133.886947	-133.889451	-133.893993	-133.893379	-133.893185	0.000423	0.000639	0.000615	0.000567
42	4 Coordinates from ORCA-job frag_00042 N 0.90033433656277 0.02444619517137 -0.09641068647555 C 0.32562113319416 -0.39883189833456 -1.07325440859689 O -0.34888607367782 -0.77613566772435 -1.94394834520741 H 1.89693060392089 0.07692137088755 0.02461344027985	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.90033433656277, 0.02444619517137, -0.09641068647555], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.32562113319416, -0.39883189833456, -1.07325440859689], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.34888607367782, -0.77613566772435, -1.94394834520741], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.89693060392089, 0.07692137088755, 0.02461344027985], "properties": {}}], "@version": null}	-167.829164	-168.569012	-168.560674	-168.669362	-168.642885	-168.650676	-168.650747	-168.650344	0.000453	0.000734	0.000546	0.000638
43	8 Coordinates from ORCA-job frag_00043 N 1.24554438101388 -0.21175461167023 0.02757843123288 C 0.02093528131309 0.44274668549819 -0.00118722018968 C -1.18524471260913 -0.10119491789588 0.17516888734758 H 1.21544917757218 -1.21543300203302 -0.07580226119745 H 1.97957028336964 0.20965195928522 -0.51860600322864 H 0.11395680709561 1.51610778099578 -0.13379256820037 H -1.32709714152020 -1.16621160174012 0.32059071922405 H -2.06321407623508 0.52608770756007 0.20605001501163	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.24554438101388, -0.21175461167023, 0.02757843123288], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.02093528131309, 0.44274668549819, -0.00118722018968], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.18524471260913, -0.10119491789588, 0.17516888734758], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.21544917757218, -1.21543300203302, -0.07580226119745], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.97957028336964, 0.20965195928522, -0.51860600322864], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.11395680709561, 1.51610778099578, -0.13379256820037], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.3270971415202, -1.16621160174012, 0.32059071922405], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.06321407623508, 0.52608770756007, 0.20605001501163], "properties": {}}], "@version": null}	-133.119515	-133.821801	-133.834284	-133.917675	-133.915039	-133.919738	-133.919858	-133.918228	0.000641	0.000542	0.000515	0.000428
44	7 Coordinates from ORCA-job frag_00044 N 0.94741077570380 0.19340929200130 0.08792704242299 C 0.19513567138476 -0.60454308759120 0.92372799752212 N -1.06657459094494 -0.72768378790898 0.98960156356251 H 0.49786227244821 0.57630306984127 -0.72925373771864 H 1.91900531621087 -0.04246745392545 -0.03281264883929 H 0.80613850993494 -1.15987908477320 1.63762761356466 H -1.54907795473764 -0.16693894764375 0.28468216948566	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.9474107757038, 0.1934092920013, 0.08792704242299], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.19513567138476, -0.6045430875912, 0.92372799752212], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.06657459094494, -0.72768378790898, 0.98960156356251], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.49786227244821, 0.57630306984127, -0.72925373771864], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.91900531621087, -0.04246745392545, -0.03281264883929], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.80613850993494, -1.1598790847732, 1.63762761356466], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.54907795473764, -0.16693894764375, 0.28468216948566], "properties": {}}], "@version": null}	-149.138246	-149.880187	-149.885491	-149.978234	-149.968892	-149.973521	-149.973697	-149.973335	0.000502	0.000427	0.000535	0.000629
45	6 Coordinates from ORCA-job frag_00045 N 0.68397210820732 -0.04561601116554 -0.11419306136659 C -0.65011402507401 0.03586808222594 0.11927842961183 O -1.38757426956217 -0.90566127472659 0.29702953493649 H 1.13014696892802 -0.94752884216543 -0.16283452414643 H 1.23248764745061 0.78125915406172 -0.27198477055840 H -1.00891842994978 1.08167889176991 0.13270439152310	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.68397210820732, -0.04561601116554, -0.11419306136659], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.65011402507401, 0.03586808222594, 0.11927842961183], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.38757426956217, -0.90566127472659, 0.29702953493649], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.13014696892802, -0.94752884216543, -0.16283452414643], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.23248764745061, 0.78125915406172, -0.2719847705584], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.00891842994978, 1.08167889176991, 0.1327043915231], "properties": {}}], "@version": null}	-169.001427	-169.770144	-169.770452	-169.876471	-169.859502	-169.863956	-169.86457	-169.864769	0.000565	0.000583	0.000485	0.000482
46	7 Coordinates from ORCA-job frag_00046 N 0.87735910187549 -0.16127514378235 0.06461395816349 C -0.52655359883651 -0.12050395949839 0.11076736092564 F -1.09605500745478 0.97782702570261 -0.59387098074454 H 1.24596758154718 -0.30856876662844 -0.86490798477435 H 1.31669759691473 0.64243054717428 0.49239959106504 H -0.94561018991478 -1.01593234614253 -0.34819105517785 H -0.87180548413132 -0.01387735682519 1.13908911054257	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.87735910187549, -0.16127514378235, 0.06461395816349], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.52655359883651, -0.12050395949839, 0.11076736092564], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [-1.09605500745478, 0.97782702570261, -0.59387098074454], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.24596758154718, -0.30856876662844, -0.86490798477435], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.31669759691473, 0.64243054717428, 0.49239959106504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.94561018991478, -1.01593234614253, -0.34819105517785], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.87180548413132, -0.01387735682519, 1.13908911054257], "properties": {}}], "@version": null}	-194.155579	-194.964249	-194.972545	-195.089658	-195.079262	-195.08294	-195.082324	-195.083716	0.000522	0.000674	0.000502	0.000541
47	9 Coordinates from ORCA-job frag_00047 N 1.33578536036462 0.20228354883866 0.06290973474450 C -0.07886208368133 0.50802723048027 0.00189874586262 N -0.94809250944414 -0.66340233597089 0.17962963331738 H 1.52805495409823 -0.37026198984038 0.87790183296569 H 1.63184256257175 -0.32637734701108 -0.74952951083995 H -0.25382968095134 1.03968618491697 -0.94254176660364 H -0.31656489349758 1.20605755887048 0.80816125455546 H -1.88989569149663 -0.38652978162394 0.43409127256370 H -1.00823801796358 -1.20948306866009 -0.67262119656576	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.33578536036462, 0.20228354883866, 0.0629097347445], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.07886208368133, 0.50802723048027, 0.00189874586262], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.94809250944414, -0.66340233597089, 0.17962963331738], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.52805495409823, -0.37026198984038, 0.87790183296569], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.63184256257175, -0.32637734701108, -0.74952951083995], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.25382968095134, 1.03968618491697, -0.94254176660364], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.31656489349758, 1.20605755887048, 0.80816125455546], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.88989569149663, -0.38652978162394, 0.4340912725637], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.00823801796358, -1.20948306866009, -0.67262119656576], "properties": {}}], "@version": null}	-150.3045	-151.075988	-151.090415	-151.179455	-151.181522	-151.185451	-151.186689	-151.185189	0.000482	0.000452	0.00051	0.000657
48	8 Coordinates from ORCA-job frag_00048 N 1.10466987899137 -0.14000552914152 0.39525119146580 C -0.26386475368492 -0.33307971744644 0.04236232755025 O -0.82297970228827 0.85587874499042 -0.54647335227014 H 1.20538226774335 0.59381145891956 1.08642282962178 H 1.65812453001972 0.11517781485107 -0.41422824105720 H -0.82314482541644 -0.59963782459500 0.94535405487294 H -0.33496908369282 -1.16212154990500 -0.66950850497430 H -1.72321831167200 0.66997660232691 -0.83918030520913	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.10466987899137, -0.14000552914152, 0.3952511914658], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.26386475368492, -0.33307971744644, 0.04236232755025], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.82297970228827, 0.85587874499042, -0.54647335227014], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.20538226774335, 0.59381145891956, 1.08642282962178], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.65812453001972, 0.11517781485107, -0.4142282410572], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.82314482541644, -0.599637824595, 0.94535405487294], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.33496908369282, -1.162121549905, -0.6695085049743], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.723218311672, 0.66997660232691, -0.83918030520913], "properties": {}}], "@version": null}	-170.145999	-170.944485	-170.953897	-171.0568	-171.05194	-171.054801	-171.056784	-171.054861	0.000501	0.000727	0.000558	0.000572
49	7 Coordinates from ORCA-job frag_00049 N 1.01785233468342 0.55520447675103 0.19125671318387 N 0.07923639021793 0.18754563570688 -0.72681185952422 C -1.01394121537870 -0.31006410798747 -0.31620912779708 H 0.97100297793937 0.08056518917233 1.09006177046917 H 1.94187451928083 0.54805230951258 -0.21184193190058 H -1.76951465584716 -0.55266610095935 -1.05186005726595 H -1.22661035089569 -0.50873740219601 0.73920449283478	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.01785233468342, 0.55520447675103, 0.19125671318387], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.07923639021793, 0.18754563570688, -0.72681185952422], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.0139412153787, -0.31006410798747, -0.31620912779708], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.97100297793937, 0.08056518917233, 1.09006177046917], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.94187451928083, 0.54805230951258, -0.21184193190058], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.76951465584716, -0.55266610095935, -1.05186005726595], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.22661035089569, -0.50873740219601, 0.73920449283478], "properties": {}}], "@version": null}	-149.090305	-149.83946	-149.842265	-149.935848	-149.92007	-149.925585	-149.927174	-149.926049	0.000545	0.00062	0.000594	0.000567
50	6 Coordinates from ORCA-job frag_00050 N 1.03889622282528 -0.26848730854173 0.01448057792557 N 0.35149588042195 -0.61992315959323 1.11108752324117 N 1.07365690548667 -0.97697322685326 2.05984136883619 H 0.51522964802015 0.32062474453138 -0.61052215650098 H 2.02814620844215 -0.07277941210701 0.14469444799297 H 0.43777513480379 -1.25936163743616 2.80971823850507	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.03889622282528, -0.26848730854173, 0.01448057792557], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.35149588042195, -0.61992315959323, 1.11108752324117], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.07365690548667, -0.97697322685326, 2.05984136883619], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.51522964802015, 0.32062474453138, -0.61052215650098], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.02814620844215, -0.07277941210701, 0.14469444799297], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.43777513480379, -1.25936163743616, 2.80971823850507], "properties": {}}], "@version": null}	-165.082652	-165.877446	-165.871896	-165.973675	-165.948906	-165.955033	-165.955475	-165.956961	0.000469	0.000482	0.000468	0.0007
51	8 Coordinates from ORCA-job frag_00051 N 0.94312793845841 -0.41242573811398 -0.34716704553769 N 0.05633157208005 0.62118348093508 0.09363365713156 N -1.30324829261121 0.22413784282565 0.12500363689009 H 1.40526908892641 -0.88011416808675 0.42828208231192 H 1.65010301018365 0.00667710314702 -0.93893695567382 H 0.29097471114731 0.91935381753437 1.03193859332831 H -1.39007600771088 -0.74466370065856 0.43254303990571 H -1.65258202047375 0.26595136241716 -0.82549700835609	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.94312793845841, -0.41242573811398, -0.34716704553769], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.05633157208005, 0.62118348093508, 0.09363365713156], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.30324829261121, 0.22413784282565, 0.12500363689009], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.40526908892641, -0.88011416808675, 0.42828208231192], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.65010301018365, 0.00667710314702, -0.93893695567382], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.29097471114731, 0.91935381753437, 1.03193859332831], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.39007600771088, -0.74466370065856, 0.43254303990571], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.65258202047375, 0.26595136241716, -0.82549700835609], "properties": {}}], "@version": null}	-166.242311	-167.060903	-167.066433	-167.165044	-167.155714	-167.160115	-167.160164	-167.16	0.000668	0.000517	0.000516	0.000495
52	7 Coordinates from ORCA-job frag_00052 N 0.88413964936084 -0.32673776948863 -0.06790963374043 N -0.28152367411282 0.44661525202952 -0.19907364616644 O -1.40717187096021 -0.30363901571372 0.31338012719379 H 1.36190119971785 -0.21623098940205 0.82024987415802 H 1.49932023489970 -0.12475869163400 -0.84319815969347 H -0.27050687848934 1.21947497503044 0.45965115453776 H -1.78615866041602 -0.69472376082156 -0.48299971628922	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.88413964936084, -0.32673776948863, -0.06790963374043], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.28152367411282, 0.44661525202952, -0.19907364616644], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.40717187096021, -0.30363901571372, 0.31338012719379], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.36190119971785, -0.21623098940205, 0.82024987415802], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.4993202348997, -0.124758691634, -0.84319815969347], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.27050687848934, 1.21947497503044, 0.45965115453776], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.78615866041602, -0.69472376082156, -0.48299971628922], "properties": {}}], "@version": null}	-186.058802	-186.911234	-186.909512	-187.022389	-187.002932	-187.008806	-187.008039	-187.00837	0.000532	0.000676	0.000657	0.000625
53	7 Coordinates from ORCA-job frag_00053 O 0.03716600229616 -0.51222264223413 -1.05829120698143 C 0.72451338862994 0.10749902574070 0.02957075239487 C -0.72843851340889 -0.06443600935174 0.06185410556698 H 1.14514706299538 1.08555156178790 -0.18567951907502 H 1.35750175647975 -0.55343546930184 0.61397298973058 H -1.37148685798407 0.78941768510066 -0.12962063777545 H -1.16430283900826 -0.85237415174155 0.66819351613948	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.03716600229616, -0.51222264223413, -1.05829120698143], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.72451338862994, 0.1074990257407, 0.02957075239487], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.72843851340889, -0.06443600935174, 0.06185410556698], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.14514706299538, 1.0855515617879, -0.18567951907502], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.35750175647975, -0.55343546930184, 0.61397298973058], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.37148685798407, 0.78941768510066, -0.12962063777545], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.16430283900826, -0.85237415174155, 0.66819351613948], "properties": {}}], "@version": null}	-152.925701	-153.660836	-153.669037	-153.760322	-153.75197	-153.757618	-153.756693	-153.758002	0.000484	0.000532	0.00056	0.000439
54	4 Coordinates from ORCA-job frag_00054 O 0.94763346633643 -0.08023613667060 0.10435830274922 N 2.15745425304530 -0.00679821699065 0.05669393022458 H 2.68030422384901 -0.76758442739896 0.54277782292684 O 2.83900805676926 0.83921878106021 -0.48193005590064	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.94763346633643, -0.0802361366706, 0.10435830274922], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [2.1574542530453, -0.00679821699065, 0.05669393022458], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.68030422384901, -0.76758442739896, 0.54277782292684], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [2.83900805676926, 0.83921878106021, -0.48193005590064], "properties": {}}], "@version": null}	-204.701215	-205.582888	-205.559883	-205.685834	-205.640146	-205.651824	-205.641982	-205.651513	0.000607	0.000573	0.003259	0.000616
55	7 Coordinates from ORCA-job frag_00055 O 1.07524691456156 0.86718917238555 0.32241282015389 C 0.26497060716126 -0.19861156706114 0.05086933939799 C -0.97443347944804 -0.05199771159413 -0.39495729306121 H 1.90709122459429 0.55996541376106 0.69422006344350 H 0.70347759313646 -1.17811664708701 0.21875629738544 H -1.57200271046574 -0.92428854317848 -0.61245588315109 H -1.40435014953980 0.92595988277415 -0.56514534416853	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.07524691456156, 0.86718917238555, 0.32241282015389], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.26497060716126, -0.19861156706114, 0.05086933939799], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.97443347944804, -0.05199771159413, -0.39495729306121], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.90709122459429, 0.55996541376106, 0.6942200634435], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.70347759313646, -1.17811664708701, 0.21875629738544], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.57200271046574, -0.92428854317848, -0.61245588315109], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.4043501495398, 0.92595988277415, -0.56514534416853], "properties": {}}], "@version": null}	-152.95318	-153.682532	-153.68988	-153.787003	-153.776866	-153.7818	-153.7822	-153.781588	0.000643	0.000483	0.000579	0.000525
56	6 Coordinates from ORCA-job frag_00056 O 0.85396211654874 -0.02797266365599 0.03383626935411 C 0.29893194876264 1.03792876527476 -0.59737792324175 N 0.85161646751871 2.01057584392468 -1.17466148046032 H 1.81957433459689 0.03473598795916 0.00320392145840 H -0.78530758665276 0.96248603112855 -0.55176367239680 H 1.87252271922576 1.97204603536884 -1.15563711471364	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.85396211654874, -0.02797266365599, 0.03383626935411], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.29893194876264, 1.03792876527476, -0.59737792324175], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.85161646751871, 2.01057584392468, -1.17466148046032], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.81957433459689, 0.03473598795916, 0.0032039214584], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.78530758665276, 0.96248603112855, -0.5517636723968], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.87252271922576, 1.97204603536884, -1.15563711471364], "properties": {}}], "@version": null}	-168.975589	-169.74518	-169.745162	-169.85134	-169.834307	-169.839897	-169.840945	-169.840267	0.000638	0.000552	0.000517	0.00058
57	5 Coordinates from ORCA-job frag_00057 O 0.91477488120027 0.07105995172091 -0.06679021347234 C 0.35814960206874 0.69126806466094 0.98808711546586 O 0.96254185692155 1.21653374459925 1.87756416332349 H 1.88049154689909 0.12536703311554 0.03207591250087 H -0.73625788708965 0.64407120590337 0.91006302218211	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.91477488120027, 0.07105995172091, -0.06679021347234], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.35814960206874, 0.69126806466094, 0.98808711546586], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.96254185692155, 1.21653374459925, 1.87756416332349], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.88049154689909, 0.12536703311554, 0.03207591250087], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.73625788708965, 0.64407120590337, 0.91006302218211], "properties": {}}], "@version": null}	-188.841052	-189.63667	-189.631932	-189.751068	-189.72694	-189.734063	-189.733848	-189.734765	0.000532	0.000548	0.000586	0.000592
58	6 Coordinates from ORCA-job frag_00058 O 0.93541145915191 0.40988460563253 -0.34634751097924 C -0.29936361566563 -0.14728165432048 -0.07308232286274 F -1.24097583567028 0.86031995221084 0.10500132930962 H 1.52862354524346 0.33759115768745 0.40683923090804 H -0.29728126287646 -0.73662969034505 0.84686786605298 H -0.62641429018300 -0.72388437086529 -0.93927859242865	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.93541145915191, 0.40988460563253, -0.34634751097924], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.29936361566563, -0.14728165432048, -0.07308232286274], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [-1.24097583567028, 0.86031995221084, 0.10500132930962], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.52862354524346, 0.33759115768745, 0.40683923090804], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.29728126287646, -0.73662969034505, 0.84686786605298], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.626414290183, -0.72388437086529, -0.93927859242865], "properties": {}}], "@version": null}	-213.989471	-214.823916	-214.82772	-214.957975	-214.939733	-214.945944	-214.945635	-214.945044	0.00086	0.000429	0.00054	0.000566
59	7 Coordinates from ORCA-job frag_00059 O -1.01574123141359 0.67938647255714 0.06452625976876 C -0.08127821654388 -0.36594886394017 0.18232701282579 O 1.17172782426027 -0.04676347487490 -0.37118019975838 H -1.17431986248913 0.84030404673066 -0.87398610589248 H -0.01098299659340 -0.56908436776578 1.25414885887847 H -0.40686890365807 -1.26502837884459 -0.34639708849753 H 1.51746338643779 0.72703456613764 0.09066126267537	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.01574123141359, 0.67938647255714, 0.06452625976876], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.08127821654388, -0.36594886394017, 0.18232701282579], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.17172782426027, -0.0467634748749, -0.37118019975838], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.17431986248913, 0.84030404673066, -0.87398610589248], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0109829965934, -0.56908436776578, 1.25414885887847], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.40686890365807, -1.26502837884459, -0.34639708849753], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.51746338643779, 0.72703456613764, 0.09066126267537], "properties": {}}], "@version": null}	-189.987866	-190.813381	-190.817873	-190.934207	-190.921773	-190.925334	-190.926527	-190.927009	0.000474	0.000515	0.000614	0.000511
60	6 Coordinates from ORCA-job frag_00060 O 0.93476650991757 -0.11758373632810 -0.10444870483667 N 0.36147202274041 1.02384883822833 0.46517833557633 C -0.90251731397762 0.97471092806541 0.44032253711086 H 1.88131947116771 0.04936330017101 -0.02163302453588 H -1.45203154790826 0.13425596136538 0.02137966109872 H -1.42940914193981 1.82180470849797 0.85980119558663	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.93476650991757, -0.1175837363281, -0.10444870483667], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.36147202274041, 1.02384883822833, 0.46517833557633], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.90251731397762, 0.97471092806541, 0.44032253711086], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.88131947116771, 0.04936330017101, -0.02163302453588], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.45203154790826, 0.13425596136538, 0.02137966109872], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.42940914193981, 1.82180470849797, 0.85980119558663], "properties": {}}], "@version": null}	-168.910849	-169.690232	-169.686609	-169.794531	-169.771066	-169.777483	-169.777321	-169.778314	0.000536	0.00048	0.000614	0.000592
61	5 Coordinates from ORCA-job frag_00061 O 0.97214700123113 0.04169004254740 0.00977910177397 N 0.37010178001252 1.00931208614135 -0.78776173183602 N -0.84463256312070 0.91056881109491 -0.70723792180513 H 1.91537819590004 0.20668671521200 -0.12739576806837 H -1.21849441402298 1.64904234500434 -1.31178368006445	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.97214700123113, 0.0416900425474, 0.00977910177397], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.37010178001252, 1.00931208614135, -0.78776173183602], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.8446325631207, 0.91056881109491, -0.70723792180513], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.91537819590004, 0.206686715212, -0.12739576806837], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.21849441402298, 1.64904234500434, -1.31178368006445], "properties": {}}], "@version": null}	-184.900643	-185.726941	-185.714398	-185.830162	-185.797504	-185.805657	-185.803745	-185.804433	0.000879	0.000652	0.0007	0.000799
62	6 Coordinates from ORCA-job frag_00062 C 0.79910040337221 -0.00079956895889 0.09679978312330 C -0.40644384318141 -0.00080291295609 0.09679556182766 C -1.77145641167117 -0.00080241386737 0.09679552627123 C -2.97700058286320 -0.00080021505469 0.09679968573386 H 1.86212722767514 -0.00079758691879 0.09680468908490 H -4.04002679333157 -0.00079730224417 0.09680475395904	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.79910040337221, -0.00079956895889, 0.0967997831233], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.40644384318141, -0.00080291295609, 0.09679556182766], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.77145641167117, -0.00080241386737, 0.09679552627123], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.9770005828632, -0.00080021505469, 0.09679968573386], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.86212722767514, -0.00079758691879, 0.0968046890849], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-4.04002679333157, -0.00079730224417, 0.09680475395904], "properties": {}}], "@version": null}	-152.551147	-153.337907	-153.340681	-153.44976	-153.441261	-153.444661	-153.444107	-153.444768	0.000718	0.000529	0.000627	0.000772
63	5 Coordinates from ORCA-job frag_00063 C 0.78042311243817 0.02139846687994 -0.05830103005417 C -0.42146128929336 0.02139469843410 -0.05830499163788 C -1.79103525319881 0.02139731626901 -0.05830281648773 N -2.94670200372640 0.02140505096326 -0.05829513189353 H 1.84447543378040 0.02140446745370 -0.05829602992669	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.78042311243817, 0.02139846687994, -0.05830103005417], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.42146128929336, 0.0213946984341, -0.05830499163788], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.79103525319881, 0.02139731626901, -0.05830281648773], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-2.9467020037264, 0.02140505096326, -0.05829513189353], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.8444754337804, 0.0214044674537, -0.05829602992669], "properties": {}}], "@version": null}	-168.604945	-169.4262	-169.422476	-169.541721	-169.525557	-169.53045	-169.529381	-169.530672	0.000578	0.000505	0.000512	0.000673
64	10 Coordinates from ORCA-job frag_00064 C -0.85079455950515 0.81323302505109 -0.02399228164514 C -0.33754220163692 -0.49038621589587 -0.54718699026353 C 0.06762730413264 -0.02607314314767 0.80487715305485 C 1.11236762978627 -0.31251957844469 -0.22664059031125 H -0.48218941752823 1.74267357925342 -0.45665153893753 H -1.89127792912882 0.84600606871290 0.28362890851884 H -0.87345473406710 -1.38123696350381 -0.82772460812862 H -0.10531139545348 -0.49090052846408 1.76076036294326 H 1.66176637704852 0.51526024001525 -0.67390536160022 H 1.69890892635228 -1.21595648357653 -0.09316505363067	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.85079455950515, 0.81323302505109, -0.02399228164514], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.33754220163692, -0.49038621589587, -0.54718699026353], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.06762730413264, -0.02607314314767, 0.80487715305485], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.11236762978627, -0.31251957844469, -0.22664059031125], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.48218941752823, 1.74267357925342, -0.45665153893753], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.89127792912882, 0.8460060687129, 0.28362890851884], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8734547340671, -1.38123696350381, -0.82772460812862], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.10531139545348, -0.49090052846408, 1.76076036294326], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.66176637704852, 0.51526024001525, -0.67390536160022], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.69890892635228, -1.21595648357653, -0.09316505363067], "properties": {}}], "@version": null}	-154.924852	-155.790321	-155.814047	-155.896499	-155.909246	-155.913559	-155.915053	-155.913157	0.000646	0.000538	0.000559	0.000651
65	10 Coordinates from ORCA-job frag_00065 C -0.19074889430493 -0.64074937035865 -0.71384106723611 C 0.94854891123409 -0.10220917307318 0.22234247583336 C -0.11655142231150 0.81388194290640 0.79077976506286 C -1.08364414079373 0.35967695923904 -0.00998336618590 H -0.44959516698201 -1.69209488867883 -0.56075364601681 H -0.02586617435257 -0.46595731040720 -1.78067222431003 H 1.36490974188255 -0.84149607320476 0.91131658278974 H 1.77131038963623 0.39323665959532 -0.29878565440382 H -0.08746870825245 1.56609113531509 1.56950587831651 H -2.13079453575568 0.60972011866678 -0.13000874384980	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.19074889430493, -0.64074937035865, -0.71384106723611], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.94854891123409, -0.10220917307318, 0.22234247583336], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.1165514223115, 0.8138819429064, 0.79077976506286], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.08364414079373, 0.35967695923904, -0.0099833661859], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.44959516698201, -1.69209488867883, -0.56075364601681], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.02586617435257, -0.4659573104072, -1.78067222431003], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.36490974188255, -0.84149607320476, 0.91131658278974], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.77131038963623, 0.39323665959532, -0.29878565440382], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.08746870825245, 1.56609113531509, 1.56950587831651], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.13079453575568, 0.60972011866678, -0.1300087438498], "properties": {}}], "@version": null}	-154.953215	-155.810152	-155.8327	-155.921916	-155.932283	-155.937194	-155.936357	-155.935915	0.000569	0.000506	0.000467	0.000634
66	12 Coordinates from ORCA-job frag_00066 C -0.09498730533706 0.54778947909290 -0.93962995427832 C -1.08542679625413 -0.00965949598640 0.11659769021534 C 0.12305169186228 -0.34767469425342 1.02724762197130 C 1.05580564624941 -0.18925207862629 -0.20315739279409 H 0.00879565023146 1.63265003111982 -0.87353312836575 H -0.27560918990415 0.27815829797093 -1.98143156017667 H -1.83828682064623 0.67380268206996 0.51039706415729 H -1.59167536617927 -0.90837169253833 -0.24044417335148 H 0.30258227817284 0.42749470500256 1.77394168589605 H 0.11540982112557 -1.31433718508549 1.53231002545699 H 1.29271122722262 -1.14859417847083 -0.66653432366077 H 1.98772916345666 0.35799412970458 -0.05566355506990	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.09498730533706, 0.5477894790929, -0.93962995427832], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.08542679625413, -0.0096594959864, 0.11659769021534], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.12305169186228, -0.34767469425342, 1.0272476219713], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.05580564624941, -0.18925207862629, -0.20315739279409], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.00879565023146, 1.63265003111982, -0.87353312836575], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.27560918990415, 0.27815829797093, -1.98143156017667], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.83828682064623, 0.67380268206996, 0.51039706415729], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.59167536617927, -0.90837169253833, -0.24044417335148], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.30258227817284, 0.42749470500256, 1.77394168589605], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.11540982112557, -1.31433718508549, 1.53231002545699], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.29271122722262, -1.14859417847083, -0.66653432366077], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.98772916345666, 0.35799412970458, -0.0556635550699], "properties": {}}], "@version": null}	-156.149961	-157.038138	-157.068815	-157.154651	-157.173208	-157.178815	-157.177324	-157.177009	0.000616	0.000605	0.000597	0.000504
67	11 Coordinates from ORCA-job frag_00067 C -0.18528884712060 -0.76859734740123 0.73207715456941 C 0.87325494114846 -0.23900576485313 -0.26156674643881 C -0.23989863648593 0.69563393609705 -0.78759691134238 N -1.12942117749217 0.32845683570446 0.35619140991270 H -0.60000948798027 -1.74037881589208 0.45095891127186 H 0.09984303694650 -0.80416421312079 1.78537195783778 H 1.30331016030112 -0.95313678664944 -0.96472667274570 H 1.67967062819578 0.30409242726049 0.23364748984123 H -0.67825868127516 0.36254848576877 -1.73197549640215 H 0.00363048179147 1.75643452661199 -0.87289046439411 H -1.12673241802920 1.05811671647392 1.06040936789018	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.1852888471206, -0.76859734740123, 0.73207715456941], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.87325494114846, -0.23900576485313, -0.26156674643881], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.23989863648593, 0.69563393609705, -0.78759691134238], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.12942117749217, 0.32845683570446, 0.3561914099127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.60000948798027, -1.74037881589208, 0.45095891127186], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.0998430369465, -0.80416421312079, 1.78537195783778], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.30331016030112, -0.95313678664944, -0.9647266727457], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.67967062819578, 0.30409242726049, 0.23364748984123], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.67825868127516, 0.36254848576877, -1.73197549640215], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.00363048179147, 1.75643452661199, -0.87289046439411], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.1267324180292, 1.05811671647392, 1.06040936789018], "properties": {}}], "@version": null}	-172.137576	-173.064579	-173.088113	-173.184594	-173.195791	-173.197711	-173.199803	-173.200051	0.000692	0.000691	0.000643	0.000572
68	10 Coordinates from ORCA-job frag_00068 C -0.40026877688018 -1.00461078589642 -0.13881222103663 C 0.55023226261404 -0.03208601553968 0.57761102418445 C -0.06868908929187 1.03363677168745 -0.34304782063452 O -1.02146671148826 0.07824087320734 -0.87053028126659 H -1.12176372365221 -1.53754074334162 0.48517864052121 H 0.08955189072760 -1.71568921593830 -0.81167327874701 H 1.61424729333231 -0.22426783440153 0.44527873921647 H 0.32950726138930 0.11306293093082 1.63438332738898 H -0.56714356995426 1.87352565980643 0.14645217203258 H 0.59579316320353 1.41572835948552 -1.12484030165893	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.40026877688018, -1.00461078589642, -0.13881222103663], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.55023226261404, -0.03208601553968, 0.57761102418445], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.06868908929187, 1.03363677168745, -0.34304782063452], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.02146671148826, 0.07824087320734, -0.87053028126659], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.12176372365221, -1.53754074334162, 0.48517864052121], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.0895518907276, -1.7156892159383, -0.81167327874701], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.61424729333231, -0.22426783440153, 0.44527873921647], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.3295072613893, 0.11306293093082, 1.63438332738898], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.56714356995426, 1.87352565980643, 0.14645217203258], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.59579316320353, 1.41572835948552, -1.12484030165893], "properties": {}}], "@version": null}	-191.979091	-192.932319	-192.950195	-193.061955	-193.062512	-193.066758	-193.067453	-193.069149	0.000672	0.000732	0.000618	0.000664
69	9 Coordinates from ORCA-job frag_00069 C -0.87365659240950 -0.29705803222236 0.02693756054754 N 0.45566777482900 -0.92460643214985 0.36067526972914 C 1.03083654760854 0.34954078404133 0.08524573187150 C -0.11858157712941 1.00570122530328 -0.12826087612580 H -1.32016351239661 -0.69873636628908 -0.88536680582238 H -1.58838569039306 -0.37124368811595 0.84915425730231 H 0.74223622220738 -1.70079241975690 -0.22849051792161 H 2.08299345341742 0.59851326253086 0.13887237070604 H -0.41084662573375 2.03858166665868 -0.21876699028674	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.8736565924095, -0.29705803222236, 0.02693756054754], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.455667774829, -0.92460643214985, 0.36067526972914], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.03083654760854, 0.34954078404133, 0.0852457318715], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.11858157712941, 1.00570122530328, -0.1282608761258], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.32016351239661, -0.69873636628908, -0.88536680582238], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.58838569039306, -0.37124368811595, 0.84915425730231], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.74223622220738, -1.7007924197569, -0.22849051792161], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.08299345341742, 0.59851326253086, 0.13887237070604], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.41084662573375, 2.03858166665868, -0.21876699028674], "properties": {}}], "@version": null}	-170.941664	-171.843088	-171.857264	-171.956571	-171.955832	-171.960805	-171.961996	-171.962899	0.000634	0.000602	0.000592	0.000649
70	6 Coordinates from ORCA-job frag_00070 C -0.62488532154928 -0.08716016291119 0.05771107499556 O 0.26303015301777 1.14342244062548 -0.08250081193236 C 0.81609478711112 -0.06482655096742 -0.06575973947202 O 1.89151886708988 -0.55519391891762 -0.13202993203358 H -1.09485983290997 -0.17062116417535 1.03066701714896 H -1.25079865275953 -0.26562064365390 -0.80818760870656	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.62488532154928, -0.08716016291119, 0.05771107499556], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.26303015301777, 1.14342244062548, -0.08250081193236], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.81609478711112, -0.06482655096742, -0.06575973947202], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.89151886708988, -0.55519391891762, -0.13202993203358], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.09485983290997, -0.17062116417535, 1.03066701714896], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.25079865275953, -0.2656206436539, -0.80818760870656], "properties": {}}], "@version": null}	-226.651166	-227.651322	-227.644633	-227.783693	-227.755821	-227.763395	-227.763893	-227.763395	0.000555	0.000582	0.00064	0.000541
71	8 Coordinates from ORCA-job frag_00071 C 0.26896021694212 1.01176126101515 -0.03762032168941 O 0.93393179018160 -0.30846037812705 -0.01181318733633 C -0.34026334702870 -0.85085869830697 0.01166397259878 C -1.04894317585463 0.27958896506495 -0.00848018291515 H 0.54857196196020 1.58770072710866 0.84505724195674 H 0.53225641506701 1.54477698302560 -0.95183731423737 H -0.49166130059422 -1.92093224061310 0.03766484582351 H -2.08675256067338 0.55972338083277 -0.00603505420076	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.26896021694212, 1.01176126101515, -0.03762032168941], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.9339317901816, -0.30846037812705, -0.01181318733633], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.3402633470287, -0.85085869830697, 0.01166397259878], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.04894317585463, 0.27958896506495, -0.00848018291515], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5485719619602, 1.58770072710866, 0.84505724195674], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.53225641506701, 1.5447769830256, -0.95183731423737], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.49166130059422, -1.9209322406131, 0.03766484582351], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.08675256067338, 0.55972338083277, -0.00603505420076], "properties": {}}], "@version": null}	-190.77707	-191.706864	-191.714831	-191.829237	-191.820028	-191.825367	-191.825763	-191.826481	0.000689	0.000647	0.000667	0.000632
72	8 Coordinates from ORCA-job frag_00072 C 1.49531327758882 0.34259450497254 0.25406262253670 C 0.30373124159518 -0.14860353532502 0.06043243759151 C -0.88567844948190 -0.65165554196662 -0.13070352194229 H -1.06796950411364 -1.71902275534444 -0.11071354171983 O -2.04105524069652 0.05060221983145 -0.36917883250617 H 2.18432123063497 0.51901890372648 -0.56761059487412 H 1.85223814649558 0.61159613112977 1.24511037272716 H -1.84090070202248 0.99537007297584 -0.38149894181296	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.49531327758882, 0.34259450497254, 0.2540626225367], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.30373124159518, -0.14860353532502, 0.06043243759151], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.8856784494819, -0.65165554196662, -0.13070352194229], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.06796950411364, -1.71902275534444, -0.11071354171983], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-2.04105524069652, 0.05060221983145, -0.36917883250617], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.18432123063497, 0.51901890372648, -0.56761059487412], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.85223814649558, 0.61159613112977, 1.24511037272716], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.84090070202248, 0.99537007297584, -0.38149894181296], "properties": {}}], "@version": null}	-190.787349	-191.71277	-191.718343	-191.840904	-191.82302	-191.829378	-191.831231	-191.831926	0.000666	0.000584	0.000673	0.000775
73	8 Coordinates from ORCA-job frag_00073 C 0.95362912800776 0.00415140406354 -0.10534453175638 C 0.20898363100526 -1.02197175480220 -0.52184639159569 C -1.21279984840587 -1.03446377705024 -0.52857166993631 C -2.41583874967207 -1.07205116516895 -0.54464453974151 H 0.50440663141684 0.91466126242216 0.26891883541097 H 2.03423171979016 -0.05058812218338 -0.12770582748551 H 0.69474391279458 -1.92081293455407 -0.89041860543731 H -3.47815642493666 -1.10512491272688 -0.55738726945826	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.95362912800776, 0.00415140406354, -0.10534453175638], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.20898363100526, -1.0219717548022, -0.52184639159569], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.21279984840587, -1.03446377705024, -0.52857166993631], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.41583874967207, -1.07205116516895, -0.54464453974151], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.50440663141684, 0.91466126242216, 0.26891883541097], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.03423171979016, -0.05058812218338, -0.12770582748551], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.69474391279458, -1.92081293455407, -0.89041860543731], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.47815642493666, -1.10512491272688, -0.55738726945826], "properties": {}}], "@version": null}	-153.764055	-154.578975	-154.590882	-154.695334	-154.692712	-154.695637	-154.696721	-154.696621	0.000529	0.000556	0.000682	0.000833
74	7 Coordinates from ORCA-job frag_00074 C 1.05066304276229 0.08390899642311 -0.08322108468896 C 0.32814628379137 1.02273817394188 -0.69185101811979 C -1.09915732821400 1.02644292532231 -0.69525508166437 N -2.25177634599473 1.04881173461159 -0.71023018214649 H 0.58504636152506 -0.73524148124953 0.44861093845737 H 2.13171273364967 0.11949036622413 -0.10762116668622 H 0.80226525248033 1.84014928472650 -1.22303240515155	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.05066304276229, 0.08390899642311, -0.08322108468896], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.32814628379137, 1.02273817394188, -0.69185101811979], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.099157328214, 1.02644292532231, -0.69525508166437], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-2.25177634599473, 1.04881173461159, -0.71023018214649], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.58504636152506, -0.73524148124953, 0.44861093845737], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.13171273364967, 0.11949036622413, -0.10762116668622], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.80226525248033, 1.8401492847265, -1.22303240515155], "properties": {}}], "@version": null}	-169.82615	-170.673887	-170.679802	-170.794302	-170.783579	-170.788069	-170.790086	-170.789165	0.000609	0.000671	0.000593	0.0007
75	10 Coordinates from ORCA-job frag_00075 C -1.27940298475930 0.84001265238307 0.47482336301664 C -0.89796330657733 -0.30289353971785 -0.09525641294201 C 0.47697458268065 -0.80433653762527 -0.18016200116373 C 1.57733628728819 -0.05783270871447 -0.27686360671150 H -2.31742251823971 1.14764886316588 0.47856916250322 H -0.57251761001219 1.49912059388191 0.96396352064444 H -1.66045108449570 -0.94905818408167 -0.52198705953276 H 0.58280221371304 -1.88645306255613 -0.18562310138141 H 1.53081077262528 1.02373179463853 -0.33641832382634 H 2.55983364777707 -0.50983987137399 -0.32094554060654	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.2794029847593, 0.84001265238307, 0.47482336301664], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.89796330657733, -0.30289353971785, -0.09525641294201], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.47697458268065, -0.80433653762527, -0.18016200116373], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.57733628728819, -0.05783270871447, -0.2768636067115], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.31742251823971, 1.14764886316588, 0.47856916250322], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.57251761001219, 1.49912059388191, 0.96396352064444], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.6604510844957, -0.94905818408167, -0.52198705953276], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.58280221371304, -1.88645306255613, -0.18562310138141], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.53081077262528, 1.02373179463853, -0.33641832382634], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.55983364777707, -0.50983987137399, -0.32094554060654], "properties": {}}], "@version": null}	-154.972169	-155.820827	-155.84043	-155.940594	-155.943864	-155.946759	-155.947189	-155.946893	0.000673	0.000591	0.000587	0.000662
76	9 Coordinates from ORCA-job frag_00076 C -1.51384959500196 0.05797043867875 0.12496526838655 C -0.27036543023836 -0.37989939507597 -0.06976893383991 C 0.91140390867751 0.45969068432699 0.13113127206870 N 2.12936391735096 0.12845138773882 -0.02695076837595 H -2.37590362633764 -0.57757121550849 -0.02824578211846 H -1.70711197804752 1.07442591741528 0.44876649491212 H -0.09244308034540 -1.40091211016104 -0.39802198163670 H 0.71127322512146 1.48256184718877 0.46091217217261 H 2.20783265882095 -0.84481755460311 -0.33518774156894	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.51384959500196, 0.05797043867875, 0.12496526838655], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.27036543023836, -0.37989939507597, -0.06976893383991], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.91140390867751, 0.45969068432699, 0.1311312720687], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [2.12936391735096, 0.12845138773882, -0.02695076837595], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.37590362633764, -0.57757121550849, -0.02824578211846], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.70711197804752, 1.07442591741528, 0.44876649491212], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.0924430803454, -1.40091211016104, -0.3980219816367], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.71127322512146, 1.48256184718877, 0.46091217217261], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.20783265882095, -0.84481755460311, -0.33518774156894], "properties": {}}], "@version": null}	-170.983916	-171.872434	-171.884577	-171.994557	-171.986182	-171.993581	-171.992899	-171.993426	0.000667	0.000629	0.000663	0.000653
77	8 Coordinates from ORCA-job frag_00077 C -1.04443601199594 0.56342138626660 0.29200073933373 C -0.01399584587283 0.21856850492422 -0.47768293874952 C 1.03385424526814 -0.69259918448095 0.01000745859524 O 2.00294585610376 -1.02166848876084 -0.63184583537324 H -1.14325215361295 0.17126412653455 1.29947840922851 H -1.81944218984837 1.23851999055130 -0.04671441346477 H 0.10618779331503 0.59564645509873 -1.48715120341938 H 0.87823830664316 -1.07315279013362 1.04190778384944	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.04443601199594, 0.5634213862666, 0.29200073933373], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.01399584587283, 0.21856850492422, -0.47768293874952], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.03385424526814, -0.69259918448095, 0.01000745859524], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [2.00294585610376, -1.02166848876084, -0.63184583537324], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.14325215361295, 0.17126412653455, 1.29947840922851], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.81944218984837, 1.2385199905513, -0.04671441346477], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.10618779331503, 0.59564645509873, -1.48715120341938], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.87823830664316, -1.07315279013362, 1.04190778384944], "properties": {}}], "@version": null}	-190.833441	-191.747994	-191.755071	-191.878647	-191.863017	-191.869384	-191.869258	-191.87147	0.000712	0.000659	0.000622	0.000612
78	8 Coordinates from ORCA-job frag_00078 C 0.96371995760900 0.06600162953583 0.07944992963491 C 0.20469054163820 -0.31998527734952 -0.94092194414877 N -1.19231633557599 -0.08677221179280 -1.02927815416235 N -1.83239378616907 -0.29124106724773 0.01412787845744 H 0.52560344105660 0.54134058479951 0.94692491216150 H 2.03754821657312 -0.06270658039638 0.05231640187724 H 0.61891862346826 -0.73596384546903 -1.85171652384438 H -2.80857065860012 -0.02217323207986 -0.18090249997559	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.963719957609, 0.06600162953583, 0.07944992963491], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.2046905416382, -0.31998527734952, -0.94092194414877], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.19231633557599, -0.0867722117928, -1.02927815416235], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.83239378616907, -0.29124106724773, 0.01412787845744], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5256034410566, 0.54134058479951, 0.9469249121615], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.03754821657312, -0.06270658039638, 0.05231640187724], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.61891862346826, -0.73596384546903, -1.85171652384438], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.80857065860012, -0.02217323207986, -0.18090249997559], "properties": {}}], "@version": null}	-186.942316	-187.876633	-187.879556	-187.999058	-187.980416	-187.986344	-187.988539	-187.988263	0.000515	0.000672	0.000634	0.000649
79	7 Coordinates from ORCA-job frag_00079 C -0.90608598855881 -0.06330205632040 -0.08315023509832 C 0.28790028936996 0.47465894635414 -0.31050833725177 N 1.53972127611175 -0.08978862817269 0.16649564908053 O 1.43930489179834 -1.12729531857162 0.77691255691469 H -1.81130817954263 0.39868191540242 -0.45299432461891 H -0.99112170059735 -0.98494530669630 0.47943248379534 H 0.44148941141875 1.39219044800445 -0.86248779282156	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.90608598855881, -0.0633020563204, -0.08315023509832], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.28790028936996, 0.47465894635414, -0.31050833725177], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.53972127611175, -0.08978862817269, 0.16649564908053], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.43930489179834, -1.12729531857162, 0.77691255691469], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.81130817954263, 0.39868191540242, -0.45299432461891], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.99112170059735, -0.9849453066963, 0.47943248379534], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.44148941141875, 1.39219044800445, -0.86248779282156], "properties": {}}], "@version": null}	-206.745617	-207.71449	-207.709912	-207.842923	-207.812302	-207.820807	-207.821929	-207.821538	0.000511	0.000708	0.00063	0.000542
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81	8 Coordinates from ORCA-job frag_00081 C 1.28813072695057 0.52475820607094 0.39332203797677 N 0.48614505731619 -0.13312013431715 -0.33572519099711 C -0.85286361668432 -0.21402544087257 0.11003228073214 N -1.76178269023759 -0.84446266618316 -0.49610370366195 H 2.33035644745511 0.61456758550059 0.09619369914490 H 0.98518660493753 1.01598742795609 1.32634626805952 H -1.09641971384853 0.31017291658424 1.04184443556024 H -1.37885281588894 -1.27397789473899 -1.34240982681451	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.28813072695057, 0.52475820607094, 0.39332203797677], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.48614505731619, -0.13312013431715, -0.33572519099711], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.85286361668432, -0.21402544087257, 0.11003228073214], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.76178269023759, -0.84446266618316, -0.49610370366195], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.33035644745511, 0.61456758550059, 0.0961936991449], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.98518660493753, 1.01598742795609, 1.32634626805952], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.09641971384853, 0.31017291658424, 1.04184443556024], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.37885281588894, -1.27397789473899, -1.34240982681451], "properties": {}}], "@version": null}	-186.986035	-187.913312	-187.918203	-188.038205	-188.022037	-188.028166	-188.027697	-188.030038	0.000716	0.000598	0.000783	0.000682
82	7 Coordinates from ORCA-job frag_00082 C -1.11339538652791 -0.24246839723503 -0.23334227671171 N 0.04419695006273 -0.69649026178517 -0.01833007592166 C 1.14174308520026 0.15042981493649 0.15705335757281 O 1.25955770568690 0.94179579793123 1.05599307638062 H -1.95194111777493 -0.93136183311055 -0.31021187301258 H -1.32062282634166 0.82429730589355 -0.35814995772750 H 1.94046158969461 -0.04620242663052 -0.57941225057998	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.11339538652791, -0.24246839723503, -0.23334227671171], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.04419695006273, -0.69649026178517, -0.01833007592166], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.14174308520026, 0.15042981493649, 0.15705335757281], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.2595577056869, 0.94179579793123, 1.05599307638062], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.95194111777493, -0.93136183311055, -0.31021187301258], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.32062282634166, 0.82429730589355, -0.3581499577275], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.94046158969461, -0.04620242663052, -0.57941225057998], "properties": {}}], "@version": null}	-206.836544	-207.791782	-207.790976	-207.924337	-207.900363	-207.908158	-207.907592	-207.907385	0.000618	0.000599	0.00069	0.000579
83	8 Coordinates from ORCA-job frag_00083 C -1.63773179386728 -0.22749320425570 -0.37524470100606 N -0.43430796552426 -0.03664427600724 -0.72732378499956 N 0.43429136985799 0.03678236395436 0.38536740783565 C 1.63773363103372 0.22748845404117 0.03327091331159 H -1.93065561525993 -0.32204613009289 0.67099806871283 H -2.39081000668207 -0.30391255000582 -1.15248520501286 H 1.93065595561591 0.32193076673616 -1.01298238545866 H 2.39082442482592 0.30389457562996 0.81049968661707	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.63773179386728, -0.2274932042557, -0.37524470100606], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.43430796552426, -0.03664427600724, -0.72732378499956], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.43429136985799, 0.03678236395436, 0.38536740783565], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.63773363103372, 0.22748845404117, 0.03327091331159], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.93065561525993, -0.32204613009289, 0.67099806871283], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.39081000668207, -0.30391255000582, -1.15248520501286], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.93065595561591, 0.32193076673616, -1.01298238545866], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.39082442482592, 0.30389457562996, 0.81049968661707], "properties": {}}], "@version": null}	-186.95338	-187.884991	-187.888138	-188.009273	-187.989189	-187.996537	-187.995929	-187.997424	0.00076	0.000527	0.000594	0.000594
84	7 Coordinates from ORCA-job frag_00084 C -1.29755706279804 0.19332251280420 -0.78341014859517 N -0.47194927297078 -0.40387126752603 -0.02817136718533 N 0.83109448121536 0.14840713715687 -0.18971159097994 N 1.68517824246699 -0.64229707334824 0.21056874841846 H -1.00208812392163 1.00449366271872 -1.45117985168066 H -2.33333154784616 -0.13001284172864 -0.76026326858132 H 2.58855328385426 -0.17004213007688 0.06556747860396	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.29755706279804, 0.1933225128042, -0.78341014859517], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.47194927297078, -0.40387126752603, -0.02817136718533], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.83109448121536, 0.14840713715687, -0.18971159097994], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.68517824246699, -0.64229707334824, 0.21056874841846], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.00208812392163, 1.00449366271872, -1.45117985168066], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.33333154784616, -0.13001284172864, -0.76026326858132], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.58855328385426, -0.17004213007688, 0.06556747860396], "properties": {}}], "@version": null}	-202.93072	-203.907097	-203.90175	-204.031286	-204.00132	-204.010985	-204.010311	-204.011633	0.000584	0.000779	0.000603	0.000529
85	10 Coordinates from ORCA-job frag_00085 C -2.04898840533305 -0.14105885841099 -0.09452215746365 C -0.59876247221177 -0.04048457378131 -0.03107018050365 C 0.59872785566900 0.04290771439441 0.02382836850577 C 2.04866316525124 0.13993083972411 0.09479550681438 H -2.49002808896625 0.77175456894714 -0.50336166890065 H -2.36149574371255 -0.97226300741112 -0.73016782774885 H -2.47624820295079 -0.30377445722713 0.89802449260171 H 2.39721748617642 1.10732324935199 -0.27733198757857 H 2.40126448948870 0.03169421635108 1.12365029327184 H 2.52954991658905 -0.63592969193819 -0.50384483899835	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.04898840533305, -0.14105885841099, -0.09452215746365], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.59876247221177, -0.04048457378131, -0.03107018050365], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.598727855669, 0.04290771439441, 0.02382836850577], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.04866316525124, 0.13993083972411, 0.09479550681438], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.49002808896625, 0.77175456894714, -0.50336166890065], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.36149574371255, -0.97226300741112, -0.73016782774885], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.47624820295079, -0.30377445722713, 0.89802449260171], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.39721748617642, 1.10732324935199, -0.27733198757857], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.4012644894887, 0.03169421635108, 1.12365029327184], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.52954991658905, -0.63592969193819, -0.50384483899835], "properties": {}}], "@version": null}	-154.964974	-155.812591	-155.833191	-155.932077	-155.937789	-155.942042	-155.941558	-155.942636	0.0007	0.000595	0.000743	0.00056
86	12 Coordinates from ORCA-job frag_00086 C -1.21683652709711 -0.45606725063574 0.38051237864545 C -0.01554969836610 0.17858958316305 -0.26565360260929 C -0.10708702621881 1.29748910290531 -0.98060376788631 C 1.29719706699859 -0.52349154530612 -0.05142152538390 H -1.09764061162419 -0.50263648628322 1.46843859476014 H -2.13009135271628 0.09596500182916 0.15938150171373 H -1.34782869839605 -1.48709729875684 0.03573065852005 H 0.76472651393427 1.74889708837381 -1.43838134340548 H -1.05489077015114 1.79982962344007 -1.13232751595189 H 1.25469865337034 -1.55242015361600 -0.42502415579584 H 1.53840438355248 -0.58598287888109 1.01465525657330 H 2.11499806671400 -0.01287478623240 -0.55930647917994	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.21683652709711, -0.45606725063574, 0.38051237864545], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0155496983661, 0.17858958316305, -0.26565360260929], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.10708702621881, 1.29748910290531, -0.98060376788631], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.29719706699859, -0.52349154530612, -0.0514215253839], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.09764061162419, -0.50263648628322, 1.46843859476014], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.13009135271628, 0.09596500182916, 0.15938150171373], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.34782869839605, -1.48709729875684, 0.03573065852005], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.76472651393427, 1.74889708837381, -1.43838134340548], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.05489077015114, 1.79982962344007, -1.13232751595189], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.25469865337034, -1.552420153616, -0.42502415579584], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.53840438355248, -0.58598287888109, 1.0146552565733], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.114998066714, -0.0128747862324, -0.55930647917994], "properties": {}}], "@version": null}	-156.168421	-157.050728	-157.078519	-157.173404	-157.185169	-157.18867	-157.188529	-157.190087	0.000678	0.000684	0.000477	0.000732
87	9 Coordinates from ORCA-job frag_00087 C 1.12027261027424 0.25438436115428 -0.05408651740753 C -0.21919213950202 -0.27231665015607 0.32000863046576 C -1.39198881772931 -0.07844983203979 -0.25941162333496 F -0.15405361185915 -1.05952035073502 1.42808982930741 H 1.04327386528717 0.95279605165430 -0.88538854901151 H 1.57220354317868 0.76637485119782 0.79904818931391 H 1.78600787276492 -0.56356622605154 -0.34120052231121 H -1.47044005895470 0.54458760380126 -1.13752255355535 H -2.28608326345983 -0.54418980882524 0.13046311653348	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.12027261027424, 0.25438436115428, -0.05408651740753], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.21919213950202, -0.27231665015607, 0.32000863046576], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.39198881772931, -0.07844983203979, -0.25941162333496], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [-0.15405361185915, -1.05952035073502, 1.42808982930741], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.04327386528717, 0.9527960516543, -0.88538854901151], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.57220354317868, 0.76637485119782, 0.79904818931391], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.78600787276492, -0.56356622605154, -0.34120052231121], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.4704400589547, 0.54458760380126, -1.13752255355535], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.28608326345983, -0.54418980882524, 0.13046311653348], "properties": {}}], "@version": null}	-216.011205	-216.971671	-216.986459	-217.118608	-217.110113	-217.11476	-217.115442	-217.115101	0.00064	0.000615	0.000562	0.000649
88	11 Coordinates from ORCA-job frag_00088 C -0.63572025861846 -1.13205391843840 0.04298124833293 C 0.07288350770361 0.18844339935639 -0.05814082579432 C -0.57470499688373 1.35125210578267 -0.20000849739717 N 1.46460863602977 0.08153615007797 -0.04893077943039 H -0.46530449839061 -1.58707881949891 1.02538490323780 H -1.70920302640145 -1.01197082708282 -0.09414004841283 H -0.26292861920936 -1.83296197521447 -0.70817223465564 H -1.65079533318109 1.37781510062273 -0.29065446897961 H -0.04486028789308 2.29413845720179 -0.26408837588054 H 1.84049639731180 -0.67432522663850 0.50268321824059 H 1.96552847953262 0.94530555383156 0.09318586073917	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.63572025861846, -1.1320539184384, 0.04298124833293], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.07288350770361, 0.18844339935639, -0.05814082579432], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.57470499688373, 1.35125210578267, -0.20000849739717], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.46460863602977, 0.08153615007797, -0.04893077943039], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46530449839061, -1.58707881949891, 1.0253849032378], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.70920302640145, -1.01197082708282, -0.09414004841283], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.26292861920936, -1.83296197521447, -0.70817223465564], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.65079533318109, 1.37781510062273, -0.29065446897961], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.04486028789308, 2.29413845720179, -0.26408837588054], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.8404963973118, -0.6743252266385, 0.50268321824059], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.96552847953262, 0.94530555383156, 0.09318586073917], "properties": {}}], "@version": null}	-172.173405	-173.097861	-173.11875	-173.222596	-173.225959	-173.233347	-173.232885	-173.23393	0.00068	0.000515	0.00063	0.000583
89	10 Coordinates from ORCA-job frag_00089 C 1.08339953102773 0.03437762564394 -0.31418193333241 C -0.36047578125891 0.11516029183229 0.07128440999259 C -1.09221163256284 -0.90269617951549 0.51352593814192 O -0.93889673239108 1.35336458202652 -0.06167038696322 H 1.68834337576650 0.71664741839115 0.29098407492124 H 1.46816478238945 -0.97424387108841 -0.17192798334190 H 1.22259370015816 0.31606410748129 -1.36401965949038 H -2.12937219181234 -0.76362278990246 0.78572440353462 H -0.65548641390357 -1.88346435750924 0.62371895623961 H -0.28605863741309 1.98841317264041 -0.37323781970207	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.08339953102773, 0.03437762564394, -0.31418193333241], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.36047578125891, 0.11516029183229, 0.07128440999259], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.09221163256284, -0.90269617951549, 0.51352593814192], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.93889673239108, 1.35336458202652, -0.06167038696322], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.6883433757665, 0.71664741839115, 0.29098407492124], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.46816478238945, -0.97424387108841, -0.1719279833419], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.22259370015816, 0.31606410748129, -1.36401965949038], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.12937219181234, -0.76362278990246, 0.78572440353462], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.65548641390357, -1.88346435750924, 0.62371895623961], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.28605863741309, 1.98841317264041, -0.37323781970207], "properties": {}}], "@version": null}	-192.008396	-192.960671	-192.976235	-193.09382	-193.09085	-193.095575	-193.095359	-193.095496	0.000707	0.000641	0.000824	0.000669
90	11 Coordinates from ORCA-job frag_00090 C 1.35523990363245 -0.02194820419690 -0.34900691528610 C -0.07068406582434 0.41131973807979 -0.13272717418993 N -0.41596195243447 1.58615052514320 -0.47280758048129 C -0.98364429760554 -0.61899657364181 0.48637761612739 H 1.40185367625492 -0.87296029752568 -1.03455012878794 H 1.80269263799972 -0.35436872790711 0.59222053570160 H 1.93863726943759 0.79982520435239 -0.75894093264062 H -1.40371869106267 1.75268911004151 -0.27094570842175 H -0.60857848760960 -0.92545399568813 1.46689724077622 H -1.99748707668810 -0.23579976714594 0.60435303305263 H -1.01834891609996 -1.52045701151131 -0.13106998585022	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.35523990363245, -0.0219482041969, -0.3490069152861], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.07068406582434, 0.41131973807979, -0.13272717418993], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.41596195243447, 1.5861505251432, -0.47280758048129], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.98364429760554, -0.61899657364181, 0.48637761612739], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.40185367625492, -0.87296029752568, -1.03455012878794], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.80269263799972, -0.35436872790711, 0.5922205357016], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.93863726943759, 0.79982520435239, -0.75894093264062], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.40371869106267, 1.75268911004151, -0.27094570842175], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6085784876096, -0.92545399568813, 1.46689724077622], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.9974870766881, -0.23579976714594, 0.60435303305263], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.01834891609996, -1.52045701151131, -0.13106998585022], "properties": {}}], "@version": null}	-172.181072	-173.102715	-173.123368	-173.227885	-173.23257	-173.236401	-173.23839	-173.238106	0.000763	0.000715	0.000542	0.000786
91	8 Coordinates from ORCA-job frag_00091 C -0.82555005226275 -0.15121816484729 -0.00765185101796 C 0.55500009816650 0.41938498446734 -0.05044040548766 N 1.68573407986584 -0.08882224250962 0.09454644769840 F 0.50291754805488 1.74649714979714 -0.31633603126310 H -1.44062068815077 0.40938392237848 0.69731604620840 H -0.81350588284814 -1.20140217694716 0.28008523099592 H -1.28834053222729 -0.05052081271244 -0.99222412450713 H 1.62446542940173 -1.08330265962646 0.29470468737314	{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.82555005226275, -0.15121816484729, -0.00765185101796], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.5550000981665, 0.41938498446734, -0.05044040548766], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.68573407986584, -0.08882224250962, 0.0945464476984], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [0.50291754805488, 1.74649714979714, -0.3163360312631], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.44062068815077, 0.40938392237848, 0.6973160462084], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.81350588284814, -1.20140217694716, 0.28008523099592], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.28834053222729, -0.05052081271244, -0.99222412450713], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.62446542940173, -1.08330265962646, 0.29470468737314], "properties": {}}], "@version": null}	-232.032017	-233.031567	-233.0396	-233.180538	-233.16572	-233.170588	-233.172265	-233.172164	0.000605	0.000739	0.000628	0.000738

1

5 Coordinates from ORCA-job frag_00001 C 0.95761131890095 -0.04189285845793 0.07926450882946 H 0.59154106713338 -0.77771324234785 -0.63428372652925 H 0.59102081669600 -0.29178794075495 1.07489041561781 H 0.59115551125802 0.94546898654717 -0.20174734392179 H 2.04707128601165 -0.04157494498644 0.07927614600377

{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.95761131890095, -0.04189285845793, 0.07926450882946], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.59154106713338, -0.77771324234785, -0.63428372652925], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.591020816696, -0.29178794075495, 1.07489041561781], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.59115551125802, 0.94546898654717, -0.20174734392179], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.04707128601165, -0.04157494498644, 0.07927614600377], "properties": {}}], "@version": null}

-40.213319

-40.463311

-40.474441

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2

4 Coordinates from ORCA-job frag_00002 N 0.95838313325616 0.00082896474207 -0.09090558044615 H 0.63367857764139 -0.48029118968121 -0.92142467892695 H 0.63368189113595 -0.52603396843322 0.71119202756623 H 1.97115639796650 -0.03000380662763 -0.09186176819312

{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.95838313325616, 0.00082896474207, -0.09090558044615], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.63367857764139, -0.48029118968121, -0.92142467892695], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.63368189113595, -0.52603396843322, 0.71119202756623], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.9711563979665, -0.03000380662763, -0.09186176819312], "properties": {}}], "@version": null}

-56.217747

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8 Coordinates from ORCA-job frag_00034 C -0.44063905887178 -0.13387888639470 -0.73118001124319 N -0.08817973961472 0.42022563430756 0.56951344578422 O 1.10945038369158 -0.25239093615736 1.02336661048691 H 0.40224884787892 -0.15451571468560 -1.43223145170618 H -0.82018685521276 -1.14848580344706 -0.60304703080986 H -1.24067815085388 0.48172318232642 -1.14835772333095 H 0.22576805163497 1.37753283614076 0.43321865786460 H 0.85221652134766 -0.59031031209002 1.88871750295447

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6 Coordinates from ORCA-job frag_00060 O 0.93476650991757 -0.11758373632810 -0.10444870483667 N 0.36147202274041 1.02384883822833 0.46517833557633 C -0.90251731397762 0.97471092806541 0.44032253711086 H 1.88131947116771 0.04936330017101 -0.02163302453588 H -1.45203154790826 0.13425596136538 0.02137966109872 H -1.42940914193981 1.82180470849797 0.85980119558663

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{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.21683652709711, -0.45606725063574, 0.38051237864545], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.0155496983661, 0.17858958316305, -0.26565360260929], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.10708702621881, 1.29748910290531, -0.98060376788631], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.29719706699859, -0.52349154530612, -0.0514215253839], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.09764061162419, -0.50263648628322, 1.46843859476014], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.13009135271628, 0.09596500182916, 0.15938150171373], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.34782869839605, -1.48709729875684, 0.03573065852005], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.76472651393427, 1.74889708837381, -1.43838134340548], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.05489077015114, 1.79982962344007, -1.13232751595189], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.25469865337034, -1.552420153616, -0.42502415579584], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.53840438355248, -0.58598287888109, 1.0146552565733], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.114998066714, -0.0128747862324, -0.55930647917994], "properties": {}}], "@version": null}

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9 Coordinates from ORCA-job frag_00087 C 1.12027261027424 0.25438436115428 -0.05408651740753 C -0.21919213950202 -0.27231665015607 0.32000863046576 C -1.39198881772931 -0.07844983203979 -0.25941162333496 F -0.15405361185915 -1.05952035073502 1.42808982930741 H 1.04327386528717 0.95279605165430 -0.88538854901151 H 1.57220354317868 0.76637485119782 0.79904818931391 H 1.78600787276492 -0.56356622605154 -0.34120052231121 H -1.47044005895470 0.54458760380126 -1.13752255355535 H -2.28608326345983 -0.54418980882524 0.13046311653348

{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.12027261027424, 0.25438436115428, -0.05408651740753], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.21919213950202, -0.27231665015607, 0.32000863046576], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.39198881772931, -0.07844983203979, -0.25941162333496], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [-0.15405361185915, -1.05952035073502, 1.42808982930741], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.04327386528717, 0.9527960516543, -0.88538854901151], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.57220354317868, 0.76637485119782, 0.79904818931391], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.78600787276492, -0.56356622605154, -0.34120052231121], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.4704400589547, 0.54458760380126, -1.13752255355535], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.28608326345983, -0.54418980882524, 0.13046311653348], "properties": {}}], "@version": null}

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11 Coordinates from ORCA-job frag_00088 C -0.63572025861846 -1.13205391843840 0.04298124833293 C 0.07288350770361 0.18844339935639 -0.05814082579432 C -0.57470499688373 1.35125210578267 -0.20000849739717 N 1.46460863602977 0.08153615007797 -0.04893077943039 H -0.46530449839061 -1.58707881949891 1.02538490323780 H -1.70920302640145 -1.01197082708282 -0.09414004841283 H -0.26292861920936 -1.83296197521447 -0.70817223465564 H -1.65079533318109 1.37781510062273 -0.29065446897961 H -0.04486028789308 2.29413845720179 -0.26408837588054 H 1.84049639731180 -0.67432522663850 0.50268321824059 H 1.96552847953262 0.94530555383156 0.09318586073917

{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.63572025861846, -1.1320539184384, 0.04298124833293], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.07288350770361, 0.18844339935639, -0.05814082579432], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.57470499688373, 1.35125210578267, -0.20000849739717], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.46460863602977, 0.08153615007797, -0.04893077943039], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46530449839061, -1.58707881949891, 1.0253849032378], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.70920302640145, -1.01197082708282, -0.09414004841283], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.26292861920936, -1.83296197521447, -0.70817223465564], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.65079533318109, 1.37781510062273, -0.29065446897961], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.04486028789308, 2.29413845720179, -0.26408837588054], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.8404963973118, -0.6743252266385, 0.50268321824059], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.96552847953262, 0.94530555383156, 0.09318586073917], "properties": {}}], "@version": null}

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10 Coordinates from ORCA-job frag_00089 C 1.08339953102773 0.03437762564394 -0.31418193333241 C -0.36047578125891 0.11516029183229 0.07128440999259 C -1.09221163256284 -0.90269617951549 0.51352593814192 O -0.93889673239108 1.35336458202652 -0.06167038696322 H 1.68834337576650 0.71664741839115 0.29098407492124 H 1.46816478238945 -0.97424387108841 -0.17192798334190 H 1.22259370015816 0.31606410748129 -1.36401965949038 H -2.12937219181234 -0.76362278990246 0.78572440353462 H -0.65548641390357 -1.88346435750924 0.62371895623961 H -0.28605863741309 1.98841317264041 -0.37323781970207

{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.08339953102773, 0.03437762564394, -0.31418193333241], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.36047578125891, 0.11516029183229, 0.07128440999259], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.09221163256284, -0.90269617951549, 0.51352593814192], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.93889673239108, 1.35336458202652, -0.06167038696322], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.6883433757665, 0.71664741839115, 0.29098407492124], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.46816478238945, -0.97424387108841, -0.1719279833419], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.22259370015816, 0.31606410748129, -1.36401965949038], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.12937219181234, -0.76362278990246, 0.78572440353462], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.65548641390357, -1.88346435750924, 0.62371895623961], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.28605863741309, 1.98841317264041, -0.37323781970207], "properties": {}}], "@version": null}

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90

11 Coordinates from ORCA-job frag_00090 C 1.35523990363245 -0.02194820419690 -0.34900691528610 C -0.07068406582434 0.41131973807979 -0.13272717418993 N -0.41596195243447 1.58615052514320 -0.47280758048129 C -0.98364429760554 -0.61899657364181 0.48637761612739 H 1.40185367625492 -0.87296029752568 -1.03455012878794 H 1.80269263799972 -0.35436872790711 0.59222053570160 H 1.93863726943759 0.79982520435239 -0.75894093264062 H -1.40371869106267 1.75268911004151 -0.27094570842175 H -0.60857848760960 -0.92545399568813 1.46689724077622 H -1.99748707668810 -0.23579976714594 0.60435303305263 H -1.01834891609996 -1.52045701151131 -0.13106998585022

{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.35523990363245, -0.0219482041969, -0.3490069152861], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.07068406582434, 0.41131973807979, -0.13272717418993], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.41596195243447, 1.5861505251432, -0.47280758048129], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.98364429760554, -0.61899657364181, 0.48637761612739], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.40185367625492, -0.87296029752568, -1.03455012878794], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.80269263799972, -0.35436872790711, 0.5922205357016], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.93863726943759, 0.79982520435239, -0.75894093264062], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.40371869106267, 1.75268911004151, -0.27094570842175], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6085784876096, -0.92545399568813, 1.46689724077622], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.9974870766881, -0.23579976714594, 0.60435303305263], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.01834891609996, -1.52045701151131, -0.13106998585022], "properties": {}}], "@version": null}

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8 Coordinates from ORCA-job frag_00091 C -0.82555005226275 -0.15121816484729 -0.00765185101796 C 0.55500009816650 0.41938498446734 -0.05044040548766 N 1.68573407986584 -0.08882224250962 0.09454644769840 F 0.50291754805488 1.74649714979714 -0.31633603126310 H -1.44062068815077 0.40938392237848 0.69731604620840 H -0.81350588284814 -1.20140217694716 0.28008523099592 H -1.28834053222729 -0.05052081271244 -0.99222412450713 H 1.62446542940173 -1.08330265962646 0.29470468737314

{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.82555005226275, -0.15121816484729, -0.00765185101796], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.5550000981665, 0.41938498446734, -0.05044040548766], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.68573407986584, -0.08882224250962, 0.0945464476984], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [0.50291754805488, 1.74649714979714, -0.3163360312631], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.44062068815077, 0.40938392237848, 0.6973160462084], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.81350588284814, -1.20140217694716, 0.28008523099592], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.28834053222729, -0.05052081271244, -0.99222412450713], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.62446542940173, -1.08330265962646, 0.29470468737314], "properties": {}}], "@version": null}

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Field	Role	Description	Units
fragment	input	Fragment ID - to match with full dataset
xyz	input	XYZ formatted string of the molecule structure
pymatgen	input	pymatgen Molecule JSON string of the molecule stru
HF	target	All-electron calculations with cc-pvtz basis set,	Ha
PBE	target	All-electron calculations with cc-pvtz basis set,	Ha
PBE0	target	All-electron calculations with cc-pvtz basis set,	Ha
B3LYP	target	All-electron calculations with cc-pvtz basis set,	Ha
DMC(HF)	target	All-electron calculations with cc-pvtz basis set,	Ha
DMC(PBE)	target	All-electron calculations with cc-pvtz basis set,	Ha
DMC(PBE0)	target	All-electron calculations with cc-pvtz basis set,	Ha
DMC(B3LYP)	target	All-electron calculations with cc-pvtz basis set,	Ha
DMC(HF)_err	target	Error associated with, DMC(HF)	Ha
DMC(PBE)_err	target	Error associated with, DMC(PBE)	Ha
DMC(PBE0)_err	target	Error associated with, DMC(PBE0)	Ha
DMC(B3LYP)_err	target	Error associated with, DMC(B3LYP)	Ha

Datasets:

foundry-ml
/

foundry_qmc_ml_v1-1

Foundry - Approaching QMC quality energetics throughout chemical space using scalable quantum machine learning

Dataset Information

Fields

Splits

Usage

With Foundry-ML (recommended for materials science workflows)

With HuggingFace Datasets

Citation

License