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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
201
|
11
Coordinates from ORCA-job frag_00201
N -1.76380452689522 -0.07684560568389 -0.53703244346892
C -0.54266145392232 -0.68321481332043 0.00950580865897
C 0.51435926038249 0.30032860008267 0.43369900312850
C 1.75439945246695 0.34497126479237 -0.04037428136527
H -1.53265698658639 0.54766257327583 -1.30197467412224
H -2.23092602077307 0.48308373866401 0.16769324450309
H -0.84235665555251 -1.29848654471854 0.86416036767558
H -0.13159932444070 -1.36859161979186 -0.73646483189768
H 0.20191792007022 1.03318989281559 1.17582183870277
H 2.46898080438596 1.08658061970791 0.29463052627015
H 2.10434753086460 -0.36857810582366 -0.77966455808497
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.76380452689522, -0.07684560568389, -0.53703244346892], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.54266145392232, -0.68321481332043, 0.00950580865897], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.51435926038249, 0.30032860008267, 0.4336990031285], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.75439945246695, 0.34497126479237, -0.04037428136527], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.53265698658639, 0.54766257327583, -1.30197467412224], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.23092602077307, 0.48308373866401, 0.16769324450309], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.84235665555251, -1.29848654471854, 0.86416036767558], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1315993244407, -1.36859161979186, -0.73646483189768], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.20191792007022, 1.03318989281559, 1.17582183870277], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.46898080438596, 1.08658061970791, 0.29463052627015], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.1043475308646, -0.36857810582366, -0.77966455808497], "properties": {}}], "@version": null}
| -172.159609
| -173.079994
| -173.101051
| -173.206163
| -173.211066
| -173.215924
| -173.216815
| -173.217412
| 0.00068
| 0.001065
| 0.000508
| 0.000518
|
202
|
10
Coordinates from ORCA-job frag_00202
N -0.79562691366958 -0.65913386121800 -0.74291023828468
C -0.45456239725572 0.48161371091311 0.09440514693545
C 0.97417111565463 0.40969477871194 0.59576823321906
N 1.85356844245272 -0.42950889500153 0.25431573860863
H -1.56191444204296 -0.45556320141299 -1.36856920000720
H -1.04854628604599 -1.46734749275781 -0.18754580040491
H -1.11127099220364 0.61710541663271 0.96678171955784
H -0.55819084379788 1.39663141832027 -0.49838066568086
H 1.24321362203109 1.17346709284130 1.33194874217727
H 1.45925869487734 -1.06695896702902 -0.44581367612059
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.79562691366958, -0.659133861218, -0.74291023828468], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.45456239725572, 0.48161371091311, 0.09440514693545], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.97417111565463, 0.40969477871194, 0.59576823321906], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.85356844245272, -0.42950889500153, 0.25431573860863], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.56191444204296, -0.45556320141299, -1.3685692000072], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.04854628604599, -1.46734749275781, -0.18754580040491], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.11127099220364, 0.61710541663271, 0.96678171955784], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.55819084379788, 1.39663141832027, -0.49838066568086], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.24321362203109, 1.1734670928413, 1.33194874217727], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.45925869487734, -1.06695896702902, -0.44581367612059], "properties": {}}], "@version": null}
| -188.169551
| -189.130207
| -189.144447
| -189.258521
| -189.257089
| -189.261559
| -189.263034
| -189.261463
| 0.000627
| 0.000655
| 0.000554
| 0.000642
|
203
|
9
Coordinates from ORCA-job frag_00203
N -1.24145519654092 0.21822845976242 -0.15489162598736
C 0.01621618869210 -0.44546457447003 0.16035653367628
C 1.18119386656279 0.52202982282803 0.06938243101554
O 2.30778862957179 0.20028673717687 -0.20384458274763
H -1.37472070962819 0.31299801237639 -1.15397163899004
H -2.03626909148773 -0.28218404910017 0.21856686299469
H 0.25482037627583 -1.33231199674456 -0.43845545465931
H -0.02033295276768 -0.76936357887878 1.20739924646039
H 0.91255888932202 1.57568116704983 0.29535822823744
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.24145519654092, 0.21822845976242, -0.15489162598736], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.0162161886921, -0.44546457447003, 0.16035653367628], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.18119386656279, 0.52202982282803, 0.06938243101554], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [2.30778862957179, 0.20028673717687, -0.20384458274763], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.37472070962819, 0.31299801237639, -1.15397163899004], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.03626909148773, -0.28218404910017, 0.21856686299469], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.25482037627583, -1.33231199674456, -0.43845545465931], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.02033295276768, -0.76936357887878, 1.20739924646039], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.91255888932202, 1.57568116704983, 0.29535822823744], "properties": {}}], "@version": null}
| -208.017566
| -209.003103
| -209.012335
| -209.140413
| -209.130691
| -209.136554
| -209.136097
| -209.136335
| 0.000625
| 0.000663
| 0.0007
| 0.000573
|
204
|
10
Coordinates from ORCA-job frag_00204
N 1.24084804124370 -0.44333646437251 0.44374719469657
C 0.23494870093256 0.47934760400083 -0.07279999985484
C -1.13313759437453 -0.16407125549549 -0.16148323705156
F -1.63358840020591 -0.43083239939887 1.11014410221483
H 1.53525007255418 -1.10716744933937 -0.26220527787042
H 2.06295750647244 0.04936662259287 0.76708392300902
H 0.46985341141609 0.89334120783772 -1.06717092059309
H 0.15962069343824 1.32703854645502 0.61166874764463
H -1.10093975029602 -1.11221452715636 -0.70676576749026
H -1.83581268118075 0.50842811487616 -0.66211876470488
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.2408480412437, -0.44333646437251, 0.44374719469657], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.23494870093256, 0.47934760400083, -0.07279999985484], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.13313759437453, -0.16407125549549, -0.16148323705156], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [-1.63358840020591, -0.43083239939887, 1.11014410221483], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.53525007255418, -1.10716744933937, -0.26220527787042], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.06295750647244, 0.04936662259287, 0.76708392300902], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.46985341141609, 0.89334120783772, -1.06717092059309], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.15962069343824, 1.32703854645502, 0.61166874764463], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.10093975029602, -1.11221452715636, -0.70676576749026], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.83581268118075, 0.50842811487616, -0.66211876470488], "properties": {}}], "@version": null}
| -233.190246
| -234.218167
| -234.235204
| -234.37355
| -234.369244
| -234.374738
| -234.37517
| -234.372484
| 0.000597
| 0.000567
| 0.000494
| 0.000546
|
205
|
12
Coordinates from ORCA-job frag_00205
N -1.86861066852493 0.30011630820473 0.34637669676649
C -0.43869949309377 0.58195696848271 0.24313552868379
C 0.43869888665258 -0.58195647792745 -0.24311556571701
N 1.86860753495280 -0.30011307010260 -0.34639526568742
H -2.24426431096103 0.00283768476481 -0.54773363303518
H -2.04002231946645 -0.45513115348944 1.00122557724881
H -0.08676915056023 0.91312270625782 1.22588248805876
H -0.30597874445041 1.43553620770873 -0.42943078168287
H 0.30599838862442 -1.43552995155398 0.42946092037181
H 0.08674746167578 -0.91313591287056 -1.22585098144727
H 2.04000460491921 0.45512680167763 -1.00125704524074
H 2.24428781023203 -0.00283011115240 0.54770206168083
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.86861066852493, 0.30011630820473, 0.34637669676649], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.43869949309377, 0.58195696848271, 0.24313552868379], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.43869888665258, -0.58195647792745, -0.24311556571701], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.8686075349528, -0.3001130701026, -0.34639526568742], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.24426431096103, 0.00283768476481, -0.54773363303518], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.04002231946645, -0.45513115348944, 1.00122557724881], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.08676915056023, 0.91312270625782, 1.22588248805876], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.30597874445041, 1.43553620770873, -0.42943078168287], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.30599838862442, -1.43552995155398, 0.42946092037181], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.08674746167578, -0.91313591287056, -1.22585098144727], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.04000460491921, 0.45512680167763, -1.00125704524074], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.24428781023203, -0.0028301111524, 0.54770206168083], "properties": {}}], "@version": null}
| -189.348084
| -190.341355
| -190.363905
| -190.473967
| -190.481626
| -190.487278
| -190.488782
| -190.487496
| 0.000566
| 0.000822
| 0.000559
| 0.000547
|
206
|
11
Coordinates from ORCA-job frag_00206
N -1.66745034401035 0.32451907662723 -0.30050603232486
C -0.26887399505621 0.62206677991099 -0.00548451515255
C 0.64616230539925 -0.59777734041600 0.11945437111466
O 1.98506693346904 -0.24939956816956 0.45542416619648
H -1.75919494746458 -0.20617759353087 -1.15952586774745
H -2.08782977044008 -0.22679765073741 0.43855640587378
H -0.22191830881360 1.19329002951622 0.92467845103897
H 0.11428839977433 1.28071308223814 -0.79332505782357
H 0.29563432461765 -1.24350775994918 0.92886480817899
H 0.61177131186278 -1.18906612997737 -0.80659676375571
H 2.35234409066177 0.29213707448781 -0.25153996559875
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.66745034401035, 0.32451907662723, -0.30050603232486], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.26887399505621, 0.62206677991099, -0.00548451515255], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.64616230539925, -0.597777340416, 0.11945437111466], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.98506693346904, -0.24939956816956, 0.45542416619648], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.75919494746458, -0.20617759353087, -1.15952586774745], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.08782977044008, -0.22679765073741, 0.43855640587378], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2219183088136, 1.19329002951622, 0.92467845103897], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.11428839977433, 1.28071308223814, -0.79332505782357], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.29563432461765, -1.24350775994918, 0.92886480817899], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.61177131186278, -1.18906612997737, -0.80659676375571], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.35234409066177, 0.29213707448781, -0.25153996559875], "properties": {}}], "@version": null}
| -209.185706
| -210.205696
| -210.2232
| -210.347327
| -210.348148
| -210.351901
| -210.353571
| -210.353208
| 0.000703
| 0.000607
| 0.000606
| 0.00053
|
207
|
10
Coordinates from ORCA-job frag_00207
N -1.60057013283427 0.63451426590523 0.17429379043084
C -0.61183044686669 -0.41258189106202 0.04544339180876
N 0.57740215967837 -0.00281474441548 -0.70553264859348
C 1.70313899386705 -0.15670663975963 -0.15992876378858
H -1.21865301080189 1.42479716141564 0.68165657383543
H -1.87934038470926 0.97207909429108 -0.74012427674765
H -1.06316649010155 -1.24446092042369 -0.50060795152891
H -0.34660054564657 -0.77142057824100 1.05003861312288
H 2.60653615510733 0.14198051792774 -0.68913045871007
H 1.83298370230748 -0.58548626563787 0.84379173017078
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.60057013283427, 0.63451426590523, 0.17429379043084], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.61183044686669, -0.41258189106202, 0.04544339180876], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.57740215967837, -0.00281474441548, -0.70553264859348], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.70313899386705, -0.15670663975963, -0.15992876378858], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.21865301080189, 1.42479716141564, 0.68165657383543], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.87934038470926, 0.97207909429108, -0.74012427674765], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.06316649010155, -1.24446092042369, -0.50060795152891], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.34660054564657, -0.771420578241, 1.05003861312288], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.60653615510733, 0.14198051792774, -0.68913045871007], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.83298370230748, -0.58548626563787, 0.84379173017078], "properties": {}}], "@version": null}
| -188.161813
| -189.121888
| -189.135203
| -189.250878
| -189.246302
| -189.252169
| -189.252711
| -189.252212
| 0.000688
| 0.000858
| 0.000681
| 0.000631
|
208
|
9
Coordinates from ORCA-job frag_00208
N -1.21065333021080 0.87551094136689 0.16824156161882
C -0.51206972100114 -0.35283397153196 -0.11112560022900
N 0.91990995309654 -0.13267742734897 -0.42669418655760
N 1.67926824024404 -0.81029912351802 0.27274946002444
H -1.14612779285558 1.52482850994675 -0.60713113797974
H -0.82807729358929 1.33346271671113 0.98755844207318
H -0.94351068326735 -0.81513422928609 -1.00265685037213
H -0.60379909784465 -1.04186973450419 0.73223542914169
H 2.64525972542822 -0.58108768183555 -0.01317711771967
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.2106533302108, 0.87551094136689, 0.16824156161882], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.51206972100114, -0.35283397153196, -0.111125600229], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.91990995309654, -0.13267742734897, -0.4266941865576], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.67926824024404, -0.81029912351802, 0.27274946002444], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.14612779285558, 1.52482850994675, -0.60713113797974], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.82807729358929, 1.33346271671113, 0.98755844207318], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.94351068326735, -0.81513422928609, -1.00265685037213], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.60379909784465, -1.04186973450419, 0.73223542914169], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.64525972542822, -0.58108768183555, -0.01317711771967], "properties": {}}], "@version": null}
| -204.138947
| -205.142772
| -205.147724
| -205.272305
| -205.257929
| -205.264338
| -205.265313
| -205.265828
| 0.000834
| 0.000668
| 0.000539
| 0.000571
|
209
|
10
Coordinates from ORCA-job frag_00209
N -1.22293910853147 -0.77356499448757 0.54706386681760
C -0.37225146047438 0.02523091914265 -0.31639562081020
N 0.90523538102010 0.18838397680515 0.37830945870863
O 1.85736450490256 0.69726117999648 -0.57699723099827
H -1.98067368140945 -1.19802292817116 0.03096854067998
H -1.60872571929530 -0.22752212329426 1.30672924635640
H -0.75150400060683 1.03034858288118 -0.53916424599569
H -0.24606040106752 -0.50308376351400 -1.26897128283924
H 1.24371647073109 -0.74520235147696 0.59919241839980
H 2.17583801473120 1.50607150211849 -0.16073515031900
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.22293910853147, -0.77356499448757, 0.5470638668176], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.37225146047438, 0.02523091914265, -0.3163956208102], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.9052353810201, 0.18838397680515, 0.37830945870863], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.85736450490256, 0.69726117999648, -0.57699723099827], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.98067368140945, -1.19802292817116, 0.03096854067998], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.6087257192953, -0.22752212329426, 1.3067292463564], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.75150400060683, 1.03034858288118, -0.53916424599569], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.24606040106752, -0.503083763514, -1.26897128283924], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.24371647073109, -0.74520235147696, 0.5991924183998], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.1758380147312, 1.50607150211849, -0.160735150319], "properties": {}}], "@version": null}
| -225.134796
| -226.201458
| -226.209835
| -226.344378
| -226.332637
| -226.340484
| -226.340723
| -226.340241
| 0.000588
| 0.00072
| 0.001038
| 0.000765
|
210
|
6
Coordinates from ORCA-job frag_00210
N 1.17798925901498 -0.17556579031263 -0.13285598969452
N 0.95901991072504 1.14440452480293 -0.62589629313123
C 1.06831157562505 1.56065024994980 -1.75873106648141
O 1.13005681468690 2.13532614709502 -2.77359387137957
H 0.34982721542615 -0.39934995407595 0.41251277445860
H 1.93479522452189 -0.09466517745917 0.54186444622813
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.17798925901498, -0.17556579031263, -0.13285598969452], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.95901991072504, 1.14440452480293, -0.62589629313123], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.06831157562505, 1.5606502499498, -1.75873106648141], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.1300568146869, 2.13532614709502, -2.77359387137957], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.34982721542615, -0.39934995407595, 0.4125127744586], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.93479522452189, -0.09466517745917, 0.54186444622813], "properties": {}}], "@version": null}
| -222.823891
| -223.832864
| -223.822944
| -223.963479
| -223.930273
| -223.936954
| -223.940307
| -223.939771
| 0.000692
| 0.000677
| 0.000851
| 0.000551
|
211
|
7
Coordinates from ORCA-job frag_00211
N -1.15841452867272 -0.29643769467856 -0.00982055329642
N 0.11564300025722 -0.67412972527869 -0.33124098249016
C 1.09050414950256 0.02318049634022 0.03191178936575
F 0.95248749342895 1.21314360048024 0.68382015238129
H -1.81925037288351 -0.71276895005539 -0.64546251730320
H -1.30072595139570 0.69841605993769 0.12494236170745
H 2.11985620976319 -0.25160378674551 -0.14045025036471
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.15841452867272, -0.29643769467856, -0.00982055329642], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.11564300025722, -0.67412972527869, -0.33124098249016], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.09050414950256, 0.02318049634022, 0.03191178936575], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [0.95248749342895, 1.21314360048024, 0.68382015238129], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.81925037288351, -0.71276895005539, -0.6454625173032], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.3007259513957, 0.69841605993769, 0.12494236170745], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.11985620976319, -0.25160378674551, -0.14045025036471], "properties": {}}], "@version": null}
| -247.988826
| -249.039303
| -249.037266
| -249.18833
| -249.159356
| -249.167093
| -249.168232
| -249.166896
| 0.000879
| 0.000606
| 0.000675
| 0.000817
|
212
|
9
Coordinates from ORCA-job frag_00212
N -1.11079695277079 -0.60219821054747 0.46357514196975
N 0.05338335883579 0.09653556378325 0.83798603964357
C 0.80484423394135 0.42621459176396 -0.13601614510051
N 0.53188706256898 0.20237168147734 -1.47778684773336
H -1.62463124462329 -0.10534043287366 -0.26415655175247
H -1.70013053588566 -0.65891120235713 1.28253568494968
H 1.71667739007273 0.96605010808666 0.09367995750256
H 1.31600792438624 0.32249197324030 -2.09924318251975
H 0.01265876347466 -0.64721407257325 -1.66167409695948
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.11079695277079, -0.60219821054747, 0.46357514196975], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.05338335883579, 0.09653556378325, 0.83798603964357], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.80484423394135, 0.42621459176396, -0.13601614510051], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.53188706256898, 0.20237168147734, -1.47778684773336], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.62463124462329, -0.10534043287366, -0.26415655175247], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.70013053588566, -0.65891120235713, 1.28253568494968], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.71667739007273, 0.96605010808666, 0.09367995750256], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.31600792438624, 0.3224919732403, -2.09924318251975], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.01265876347466, -0.64721407257325, -1.66167409695948], "properties": {}}], "@version": null}
| -204.155616
| -205.168012
| -205.172592
| -205.29574
| -205.282226
| -205.288145
| -205.289257
| -205.28876
| 0.000649
| 0.000589
| 0.000789
| 0.000732
|
213
|
8
Coordinates from ORCA-job frag_00213
N 0.97528189112908 -0.25414178688557 0.63288956637286
N 0.35687601279541 0.81146707376094 -0.15236002716951
C -0.82916083061987 0.46717717953040 -0.46914387999385
O -1.43425600814442 -0.67654025453953 -0.14405028545464
H 1.80400609039525 -0.53401858281942 0.11514389422086
H 1.32710488592412 0.19458863200128 1.47399693962681
H -1.43921755297453 1.14029211493295 -1.06027732536681
H -0.76063448850503 -1.14872437598105 0.39740111776427
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.97528189112908, -0.25414178688557, 0.63288956637286], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.35687601279541, 0.81146707376094, -0.15236002716951], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.82916083061987, 0.4671771795304, -0.46914387999385], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.43425600814442, -0.67654025453953, -0.14405028545464], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.80400609039525, -0.53401858281942, 0.11514389422086], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.32710488592412, 0.19458863200128, 1.47399693962681], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.43921755297453, 1.14029211493295, -1.06027732536681], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.76063448850503, -1.14872437598105, 0.39740111776427], "properties": {}}], "@version": null}
| -223.994567
| -225.034098
| -225.033556
| -225.169975
| -225.149907
| -225.155839
| -225.157065
| -225.157741
| 0.000572
| 0.000717
| 0.000663
| 0.000971
|
214
|
8
Coordinates from ORCA-job frag_00214
N -1.49167578224073 0.92839463605291 -0.17963866507306
N -0.27247230166805 0.36667840075392 -0.48651406664896
N 0.27246488883290 -0.16828756864449 0.48649492811374
N 1.49167875220632 -0.72998670721679 0.17963128626246
H -2.10090635501069 0.87102858793465 -0.98291919500386
H -1.90780791473649 0.53135935856863 0.65990410663947
H 1.90783235859351 -0.33293044300392 -0.65988955065215
H 2.10088635402323 -0.67265626444490 0.98293115636238
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.49167578224073, 0.92839463605291, -0.17963866507306], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.27247230166805, 0.36667840075392, -0.48651406664896], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.2724648888329, -0.16828756864449, 0.48649492811374], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.49167875220632, -0.72998670721679, 0.17963128626246], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.10090635501069, 0.87102858793465, -0.98291919500386], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.90780791473649, 0.53135935856863, 0.65990410663947], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.90783235859351, -0.33293044300392, -0.65988955065215], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.10088635402323, -0.6726562644449, 0.98293115636238], "properties": {}}], "@version": null}
| -220.110942
| -221.175306
| -221.168583
| -221.301207
| -221.270824
| -221.279173
| -221.279425
| -221.278361
| 0.000802
| 0.001036
| 0.000889
| 0.000638
|
215
|
7
Coordinates from ORCA-job frag_00215
N -1.14870521241997 -0.69294184138999 -0.30660035259484
N 0.12802226836181 -0.20414583172547 -0.28424035504124
N 0.42359771502859 0.35607620322302 0.77054055039667
O 1.74709374704658 0.74956368141360 0.77738188401564
H -1.50344849641346 -0.69217178522744 -1.25092320674310
H -1.76927913505158 -0.25601393275762 0.36893922309515
H 2.12261911344803 0.45333350646389 -0.07509774312829
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.14870521241997, -0.69294184138999, -0.30660035259484], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.12802226836181, -0.20414583172547, -0.28424035504124], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.42359771502859, 0.35607620322302, 0.77054055039667], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.74709374704658, 0.7495636814136, 0.77738188401564], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.50344849641346, -0.69217178522744, -1.2509232067431], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.76927913505158, -0.25601393275762, 0.36893922309515], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.12261911344803, 0.45333350646389, -0.07509774312829], "properties": {}}], "@version": null}
| -239.928582
| -241.026057
| -241.012446
| -241.158486
| -241.118731
| -241.12687
| -241.1288
| -241.129024
| 0.00062
| 0.000724
| 0.000761
| 0.000609
|
216
|
9
Coordinates from ORCA-job frag_00216
N 1.35341209602102 -0.13523867479896 -0.30019527831259
N 0.11571726824330 -0.77770324534692 -0.19361714472364
C -1.03607208554388 -0.13738355223923 0.20300922356883
N -1.25028055411308 1.10375043489128 0.37214420886868
H 1.53921725540595 0.43324701066428 0.52290857782600
H 1.36437700881736 0.46239525258403 -1.11898003420747
H 0.18331763955860 -1.77050900426210 -0.04064680474206
H -1.85424587095159 -0.84193888585381 0.36086086455733
H -0.41554275743767 1.66348066436142 0.19451638716492
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.35341209602102, -0.13523867479896, -0.30019527831259], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.1157172682433, -0.77770324534692, -0.19361714472364], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.03607208554388, -0.13738355223923, 0.20300922356883], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.25028055411308, 1.10375043489128, 0.37214420886868], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.53921725540595, 0.43324701066428, 0.522908577826], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.36437700881736, 0.46239525258403, -1.11898003420747], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.1833176395586, -1.7705090042621, -0.04064680474206], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.85424587095159, -0.84193888585381, 0.36086086455733], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.41554275743767, 1.66348066436142, 0.19451638716492], "properties": {}}], "@version": null}
| -204.150621
| -205.158986
| -205.164505
| -205.287575
| -205.274124
| -205.281372
| -205.279946
| -205.27973
| 0.000571
| 0.000648
| 0.000662
| 0.000555
|
217
|
8
Coordinates from ORCA-job frag_00217
N -1.24526961245066 0.43081661251213 0.06672528099274
N -0.08631755401332 -0.04100500794201 -0.56370659666331
C 1.06826058487067 -0.36937978924379 0.08089225559771
O 2.11225888630578 -0.63824325547989 -0.46782150193901
H -1.68630397266937 -0.29976727654286 0.61038505622268
H -1.04190000227926 1.22693677730581 0.65993266976068
H -0.05923059156300 0.06514875489866 -1.56742801286477
H 0.93850226179916 -0.37450681550805 1.18112084889328
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.24526961245066, 0.43081661251213, 0.06672528099274], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.08631755401332, -0.04100500794201, -0.56370659666331], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.06826058487067, -0.36937978924379, 0.08089225559771], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [2.11225888630578, -0.63824325547989, -0.46782150193901], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.68630397266937, -0.29976727654286, 0.61038505622268], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.04190000227926, 1.22693677730581, 0.65993266976068], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.059230591563, 0.06514875489866, -1.56742801286477], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.93850226179916, -0.37450681550805, 1.18112084889328], "properties": {}}], "@version": null}
| -224.010158
| -225.044849
| -225.045203
| -225.181998
| -225.161046
| -225.165801
| -225.16728
| -225.167999
| 0.00085
| 0.000714
| 0.000758
| 0.0008
|
218
|
9
Coordinates from ORCA-job frag_00218
N 1.37846839033982 0.03998239716323 0.27502915909784
N 0.12141210555711 0.63369340421289 -0.14508927375343
C -0.97960739298129 -0.22269302225745 -0.13064806141493
F -1.25448392201531 -0.80720678759305 1.14413557200253
H 1.38176080978949 -0.90687542193918 -0.09687709636253
H 2.09322753832509 0.53136535184787 -0.25608117752707
H -0.03739330873182 1.46086845259469 0.41521166985333
H -1.87276857339277 0.34088729295288 -0.40149686760858
H -0.83061564689033 -1.07002166698189 -0.80408392428716
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.37846839033982, 0.03998239716323, 0.27502915909784], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.12141210555711, 0.63369340421289, -0.14508927375343], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.97960739298129, -0.22269302225745, -0.13064806141493], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [-1.25448392201531, -0.80720678759305, 1.14413557200253], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.38176080978949, -0.90687542193918, -0.09687709636253], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.09322753832509, 0.53136535184787, -0.25608117752707], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.03739330873182, 1.46086845259469, 0.41521166985333], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.87276857339277, 0.34088729295288, -0.40149686760858], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.83061564689033, -1.07002166698189, -0.80408392428716], "properties": {}}], "@version": null}
| -249.156372
| -250.231962
| -250.23952
| -250.388058
| -250.372175
| -250.379487
| -250.378198
| -250.378328
| 0.000541
| 0.000769
| 0.000684
| 0.000582
|
219
|
11
Coordinates from ORCA-job frag_00219
N 1.14664267369192 0.99772464280758 -0.10857921149231
N 0.62380324035883 -0.25520263949866 -0.55274655060748
C -0.46502220678979 -0.71304655772926 0.31725812303026
N -1.70110785998704 0.01527355024535 0.17473507255621
H 1.87798483339011 0.88445971127117 0.59055122332340
H 1.53539460811666 1.48592616651235 -0.90438302175561
H 1.34841397092441 -0.96901002599008 -0.58935034217330
H -0.17307536435028 -0.67024631406283 1.37693662374178
H -0.63861714886411 -1.76200626471274 0.05755614830718
H -1.99859039464435 0.00144333084855 -0.79494715889705
H -1.55592635184635 0.98478440030858 0.43296909396691
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.14664267369192, 0.99772464280758, -0.10857921149231], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.62380324035883, -0.25520263949866, -0.55274655060748], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.46502220678979, -0.71304655772926, 0.31725812303026], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.70110785998704, 0.01527355024535, 0.17473507255621], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.87798483339011, 0.88445971127117, 0.5905512233234], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.53539460811666, 1.48592616651235, -0.90438302175561], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.34841397092441, -0.96901002599008, -0.5893503421733], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.17307536435028, -0.67024631406283, 1.37693662374178], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.63861714886411, -1.76200626471274, 0.05755614830718], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.99859039464435, 0.00144333084855, -0.79494715889705], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.55592635184635, 0.98478440030858, 0.43296909396691], "properties": {}}], "@version": null}
| -205.318171
| -206.354286
| -206.369025
| -206.488949
| -206.486425
| -206.492608
| -206.492671
| -206.493336
| 0.000765
| 0.000722
| 0.000593
| 0.000729
|
220
|
10
Coordinates from ORCA-job frag_00220
N -1.08816662112318 -0.93234540851157 0.53885270335100
N -0.63717055399356 0.00276363469689 -0.49484769786612
C 0.46605583549876 0.79686713989367 -0.00296598841129
O 1.65384774773383 0.03080280360013 0.06207355064291
H -0.23406755755865 -1.25161533626146 0.99153813377834
H -1.42215507701965 -1.74953955151718 0.03382629705642
H -1.42021610018776 0.63046923131617 -0.65212196766948
H 0.56930841274538 1.65292282527311 -0.67962706730310
H 0.31081345775366 1.16159693666764 1.02051815429240
H 1.80175045615117 -0.34182227515741 -0.81724611787109
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.08816662112318, -0.93234540851157, 0.538852703351], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.63717055399356, 0.00276363469689, -0.49484769786612], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.46605583549876, 0.79686713989367, -0.00296598841129], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.65384774773383, 0.03080280360013, 0.06207355064291], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.23406755755865, -1.25161533626146, 0.99153813377834], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.42215507701965, -1.74953955151718, 0.03382629705642], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.42021610018776, 0.63046923131617, -0.65212196766948], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.56930841274538, 1.65292282527311, -0.6796270673031], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.31081345775366, 1.16159693666764, 1.0205181542924], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.80175045615117, -0.34182227515741, -0.81724611787109], "properties": {}}], "@version": null}
| -225.152937
| -226.218215
| -226.227167
| -226.361106
| -226.352923
| -226.358692
| -226.356667
| -226.358633
| 0.000836
| 0.000641
| 0.00054
| 0.000706
|
221
|
10
Coordinates from ORCA-job frag_00221
N -0.59684297300156 0.96017027582739 -0.85990711090785
N -0.78639104334015 -0.03221947699318 0.13907564509809
N 0.36951574288292 -0.93226526540882 0.07353500062803
N 1.46764482311767 -0.39918707141755 0.78443839178690
H -0.85249074676008 0.63584221698548 -1.78979453794595
H -1.14176799500500 1.77308070589383 -0.60768856726397
H -1.57394816701891 -0.63364785951297 -0.10760362662504
H 0.06739117676004 -1.75477983199357 0.58888548767746
H 1.13439423287151 0.10895392730262 1.60579474500043
H 1.91249494949354 0.27415237931678 0.17316457255191
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.59684297300156, 0.96017027582739, -0.85990711090785], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.78639104334015, -0.03221947699318, 0.13907564509809], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.36951574288292, -0.93226526540882, 0.07353500062803], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.46764482311767, -0.39918707141755, 0.7844383917869], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.85249074676008, 0.63584221698548, -1.78979453794595], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.141767995005, 1.77308070589383, -0.60768856726397], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.57394816701891, -0.63364785951297, -0.10760362662504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.06739117676004, -1.75477983199357, 0.58888548767746], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.13439423287151, 0.10895392730262, 1.60579474500043], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.91249494949354, 0.27415237931678, 0.17316457255191], "properties": {}}], "@version": null}
| -221.255322
| -222.341634
| -222.346139
| -222.476054
| -222.461935
| -222.468812
| -222.469812
| -222.46907
| 0.00064
| 0.000633
| 0.00084
| 0.000638
|
222
|
9
Coordinates from ORCA-job frag_00222
N -1.47633172409976 -0.27127735009651 -0.10223364271736
O -0.62770663709532 0.86279691758673 -0.36131927632889
C 0.68612638202564 0.62428886148290 -0.07839045202748
C 1.25599275834894 -0.49264725139236 0.35114464514080
H -2.25315682839957 0.14316504646078 0.40623612938568
H -1.83413110148929 -0.52042937503343 -1.02232084842384
H 1.24014583211593 1.53479151524410 -0.27605774176688
H 2.32130632106851 -0.49420118891390 0.52998517184902
H 0.68765499752493 -1.38658717533831 0.55295601488895
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.47633172409976, -0.27127735009651, -0.10223364271736], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.62770663709532, 0.86279691758673, -0.36131927632889], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.68612638202564, 0.6242888614829, -0.07839045202748], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.25599275834894, -0.49264725139236, 0.3511446451408], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.25315682839957, 0.14316504646078, 0.40623612938568], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.83413110148929, -0.52042937503343, -1.02232084842384], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.24014583211593, 1.5347915152441, -0.27605774176688], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.32130632106851, -0.4942011889139, 0.52998517184902], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.68765499752493, -1.38658717533831, 0.55295601488895], "properties": {}}], "@version": null}
| -207.940275
| -208.939473
| -208.944423
| -209.074482
| -209.055798
| -209.062646
| -209.064134
| -209.063889
| 0.0006
| 0.000631
| 0.000602
| 0.000618
|
223
|
8
Coordinates from ORCA-job frag_00223
N 1.27085772455456 -0.12843213690980 0.08604973224005
O 0.76463430161237 -0.91208267235348 1.18289971621743
C 0.88063968696782 -2.26428069527336 0.95793427476204
N 1.33467841254167 -2.87682257538917 -0.03501269084073
H 0.47681704259807 0.44878141476452 -0.18025791779005
H 1.94511812303707 0.48848982457714 0.53145874548415
H 0.48668427945070 -2.77092808297993 1.83623307225296
H 1.64927042923772 -2.22052507643591 -0.75100493232586
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.27085772455456, -0.1284321369098, 0.08604973224005], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.76463430161237, -0.91208267235348, 1.18289971621743], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.88063968696782, -2.26428069527336, 0.95793427476204], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.33467841254167, -2.87682257538917, -0.03501269084073], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.47681704259807, 0.44878141476452, -0.18025791779005], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.94511812303707, 0.48848982457714, 0.53145874548415], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.4866842794507, -2.77092808297993, 1.83623307225296], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.64927042923772, -2.22052507643591, -0.75100493232586], "properties": {}}], "@version": null}
| -223.962499
| -225.002411
| -224.999999
| -225.139099
| -225.113681
| -225.121908
| -225.12108
| -225.122779
| 0.000581
| 0.000691
| 0.000586
| 0.000699
|
224
|
7
Coordinates from ORCA-job frag_00224
N 0.91315961882293 0.05206306997034 0.09849476034668
O 0.38339053394946 -0.32514853281875 -1.19604004531238
C 1.04755898530113 0.19977486986760 -2.23343784068336
O 2.04643347252932 0.86324596411882 -2.16250305837713
H 1.16084270006556 -0.84887584476713 0.50238139627190
H 1.78844262821292 0.53525108886958 -0.11801246001990
H 0.52087206111869 -0.07631061524045 -3.15588275222582
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.91315961882293, 0.05206306997034, 0.09849476034668], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.38339053394946, -0.32514853281875, -1.19604004531238], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.04755898530113, 0.1997748698676, -2.23343784068336], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [2.04643347252932, 0.86324596411882, -2.16250305837713], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.16084270006556, -0.84887584476713, 0.5023813962719], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.78844262821292, 0.53525108886958, -0.1180124600199], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.52087206111869, -0.07631061524045, -3.15588275222582], "properties": {}}], "@version": null}
| -243.822038
| -244.89107
| -244.882741
| -245.034759
| -245.000542
| -245.0106
| -245.012805
| -245.011083
| 0.000927
| 0.000894
| 0.000627
| 0.000567
|
225
|
10
Coordinates from ORCA-job frag_00225
N 1.49441953900558 -0.35155604175647 0.07188900002429
O 0.48880820066397 -0.04400944912264 -0.91161546766133
C -0.59618608695254 0.63927326922810 -0.26051079873503
N -1.38454932799437 -0.14401073084924 0.63571871586672
H 1.69920342213235 -1.33594168123281 -0.07983790619560
H 2.31631881861294 0.15974465518665 -0.24373141666995
H -0.19378786789066 1.49908856095076 0.28037494500629
H -1.21015884623349 0.98452472660757 -1.09372681619340
H -0.83209375185350 -0.45341673271615 1.42622374015648
H -1.78197409949030 -0.95359657629579 0.17511600440153
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.49441953900558, -0.35155604175647, 0.07188900002429], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.48880820066397, -0.04400944912264, -0.91161546766133], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.59618608695254, 0.6392732692281, -0.26051079873503], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.38454932799437, -0.14401073084924, 0.63571871586672], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.69920342213235, -1.33594168123281, -0.0798379061956], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.31631881861294, 0.15974465518665, -0.24373141666995], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.19378786789066, 1.49908856095076, 0.28037494500629], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.21015884623349, 0.98452472660757, -1.0937268161934], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.8320937518535, -0.45341673271615, 1.42622374015648], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.7819740994903, -0.95359657629579, 0.17511600440153], "properties": {}}], "@version": null}
| -225.136192
| -226.204934
| -226.211907
| -226.347712
| -226.334327
| -226.340903
| -226.341209
| -226.342676
| 0.000817
| 0.000745
| 0.000428
| 0.000569
|
226
|
8
Coordinates from ORCA-job frag_00226
N -1.51354057736927 0.88383962026460 -0.72626336376060
O -0.15484803044137 0.49577443243031 -0.73023056354210
N 0.16495188185995 -0.19636708333481 0.45201529062397
C 1.38763157525935 -0.52765797034518 0.47236951806323
H -2.05215214672680 0.03053146064364 -0.58331159437624
H -1.64501496379303 1.46010238093946 0.10328097476848
H 2.07820352416910 -0.28849758858778 -0.33414257717666
H 1.73486873704206 -1.06422525201023 1.34638231539992
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.51354057736927, 0.8838396202646, -0.7262633637606], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.15484803044137, 0.49577443243031, -0.7302305635421], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.16495188185995, -0.19636708333481, 0.45201529062397], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.38763157525935, -0.52765797034518, 0.47236951806323], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.0521521467268, 0.03053146064364, -0.58331159437624], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.64501496379303, 1.46010238093946, 0.10328097476848], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.0782035241691, -0.28849758858778, -0.33414257717666], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.73486873704206, -1.06422525201023, 1.34638231539992], "properties": {}}], "@version": null}
| -223.900263
| -224.950372
| -224.943804
| -225.084685
| -225.051705
| -225.059978
| -225.061625
| -225.060935
| 0.000751
| 0.000928
| 0.000684
| 0.000649
|
227
|
6
Coordinates from ORCA-job frag_00227
O 1.02820727209864 0.08277437108795 -0.07631385055016
C 2.23358336430831 0.14725408780242 -0.08094959405212
C 2.97194744404918 1.38759626924509 -0.15764623891371
C 3.61338677736594 2.40236860210629 -0.22020777639324
H 2.86409087463635 -0.75860936799256 -0.02387086602813
H 4.16798426754157 3.30831603775082 -0.27751167406264
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.02820727209864, 0.08277437108795, -0.07631385055016], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.23358336430831, 0.14725408780242, -0.08094959405212], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.97194744404918, 1.38759626924509, -0.15764623891371], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [3.61338677736594, 2.40236860210629, -0.22020777639324], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.86409087463635, -0.75860936799256, -0.02387086602813], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [4.16798426754157, 3.30831603775082, -0.27751167406264], "properties": {}}], "@version": null}
| -189.610082
| -190.492939
| -190.491737
| -190.619648
| -190.599336
| -190.606942
| -190.607528
| -190.607794
| 0.000517
| 0.000719
| 0.000699
| 0.000699
|
228
|
5
Coordinates from ORCA-job frag_00228
O 0.97762753318782 0.07795047714935 -0.05827006941723
C 2.17625337395355 0.10767815343766 -0.06717983714386
C 2.93527366814482 1.33155192263428 -0.35689541402072
N 3.56878354253422 2.26669181893942 -0.57857095206096
H 2.80636188217959 -0.77167237216071 0.14371627264278
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.97762753318782, 0.07795047714935, -0.05827006941723], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.17625337395355, 0.10767815343766, -0.06717983714386], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.93527366814482, 1.33155192263428, -0.35689541402072], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [3.56878354253422, 2.26669181893942, -0.57857095206096], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.80636188217959, -0.77167237216071, 0.14371627264278], "properties": {}}], "@version": null}
| -205.663208
| -206.580042
| -206.572576
| -206.71043
| -206.683326
| -206.688628
| -206.692342
| -206.690978
| 0.000589
| 0.000912
| 0.00086
| 0.000666
|
229
|
6
Coordinates from ORCA-job frag_00229
O 1.56957024232099 -0.72008322821296 0.02406785507678
C 0.74610320976416 0.15427388162593 0.03347464612926
C -0.74607325076681 -0.15423657482502 -0.03432820896228
O -1.56957904893299 0.72006948546025 -0.02364948197925
H 0.99691039303776 1.23141634888331 0.09409585125801
H -0.99693154542310 -1.23143991293150 -0.09366066152252
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.56957024232099, -0.72008322821296, 0.02406785507678], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.74610320976416, 0.15427388162593, 0.03347464612926], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.74607325076681, -0.15423657482502, -0.03432820896228], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.56957904893299, 0.72006948546025, -0.02364948197925], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.99691039303776, 1.23141634888331, 0.09409585125801], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.9969315454231, -1.2314399129315, -0.09366066152252], "properties": {}}], "@version": null}
| -226.676478
| -227.65612
| -227.651135
| -227.798016
| -227.767279
| -227.775206
| -227.775729
| -227.775768
| 0.00067
| 0.000651
| 0.000518
| 0.000577
|
230
|
7
Coordinates from ORCA-job frag_00230
O 1.27946608022039 -0.57759410004220 0.30623698527637
C 0.22309224976479 0.16779576340990 -0.04959401809428
C -1.03639861636222 -0.22783809337123 -0.09669850838120
F 0.59108274373417 1.41836593198685 -0.39945007701066
H 2.03836000658556 -0.00368187553199 0.47258223810619
H -1.79805300442172 0.45139298087311 -0.44063438480942
H -1.29754945952096 -1.22824060732444 0.20765776491299
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.27946608022039, -0.5775941000422, 0.30623698527637], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.22309224976479, 0.1677957634099, -0.04959401809428], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.03639861636222, -0.22783809337123, -0.0966985083812], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [0.59108274373417, 1.41836593198685, -0.39945007701066], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.03836000658556, -0.00368187553199, 0.47258223810619], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.79805300442172, 0.45139298087311, -0.44063438480942], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.29754945952096, -1.22824060732444, 0.20765776491299], "properties": {}}], "@version": null}
| -251.852154
| -252.881617
| -252.884892
| -253.038713
| -253.01474
| -253.019019
| -253.022726
| -253.02354
| 0.000726
| 0.000493
| 0.000599
| 0.000617
|
231
|
8
Coordinates from ORCA-job frag_00231
O 1.04301711938918 -0.53430189506065 0.79002906470424
C 0.07394315387273 0.02474859995114 0.00511823740996
C -1.17193413304732 -0.42491918291140 -0.03993136392180
O 0.49848876824842 1.09300619304987 -0.73333866446034
H 1.86215279627155 -0.59724515836323 0.27997823467088
H -1.92163788056141 0.12385977431770 -0.58760761304936
H -1.43772308784561 -1.34155657571487 0.46230103348456
H 1.05369326367245 1.65640824473145 -0.17644892883815
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.04301711938918, -0.53430189506065, 0.79002906470424], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.07394315387273, 0.02474859995114, 0.00511823740996], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.17193413304732, -0.4249191829114, -0.0399313639218], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.49848876824842, 1.09300619304987, -0.73333866446034], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.86215279627155, -0.59724515836323, 0.27997823467088], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.92163788056141, 0.1238597743177, -0.58760761304936], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.43772308784561, -1.34155657571487, 0.46230103348456], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.05369326367245, 1.65640824473145, -0.17644892883815], "properties": {}}], "@version": null}
| -227.849896
| -228.869673
| -228.873764
| -229.013795
| -228.994429
| -229.002789
| -229.003006
| -229.003299
| 0.000597
| 0.000541
| 0.000628
| 0.000643
|
232
|
6
Coordinates from ORCA-job frag_00232
O 0.85595075857979 -0.06057719775089 -0.07220658499575
C 0.35042396544880 -1.23010853493583 -0.49781857851251
N 0.87947188033301 -2.29385080937194 -0.88492891228551
F -0.96970762363184 -1.12191348905605 -0.45688117699461
H 1.82013931086695 -0.10102079340449 -0.07262838591307
H 1.89352170840328 -2.26842917548079 -0.88743636129855
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.85595075857979, -0.06057719775089, -0.07220658499575], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.3504239654488, -1.23010853493583, -0.49781857851251], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.87947188033301, -2.29385080937194, -0.88492891228551], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [-0.96970762363184, -1.12191348905605, -0.45688117699461], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.82013931086695, -0.10102079340449, -0.07262838591307], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.89352170840328, -2.26842917548079, -0.88743636129855], "properties": {}}], "@version": null}
| -267.877567
| -268.944471
| -268.941596
| -269.103572
| -269.076162
| -269.082009
| -269.082374
| -269.08196
| 0.000656
| 0.00053
| 0.000838
| 0.000642
|
233
|
7
Coordinates from ORCA-job frag_00233
O 0.92748598239734 0.06464338687299 -0.04548458875422
C 0.38777266240127 -0.94454400217521 -0.75978055845399
N 0.94741297981658 -1.86802187326929 -1.41872506341504
O -0.94486301589524 -0.83939403789300 -0.68165137587857
H 1.88855428362745 -0.00877480119676 -0.06793410331036
H 1.96103595594759 -1.82907523393731 -1.40532623971575
H -1.30589884829499 -1.56753343840142 -1.20589807047208
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.92748598239734, 0.06464338687299, -0.04548458875422], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.38777266240127, -0.94454400217521, -0.75978055845399], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.94741297981658, -1.86802187326929, -1.41872506341504], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.94486301589524, -0.839394037893, -0.68165137587857], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.88855428362745, -0.00877480119676, -0.06793410331036], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.96103595594759, -1.82907523393731, -1.40532623971575], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.30589884829499, -1.56753343840142, -1.20589807047208], "properties": {}}], "@version": null}
| -243.887275
| -244.943346
| -244.94175
| -245.089652
| -245.067002
| -245.074064
| -245.074937
| -245.074834
| 0.000728
| 0.000581
| 0.000937
| 0.000624
|
234
|
6
Coordinates from ORCA-job frag_00234
O 0.78275194183151 0.05964816095907 -0.00342624887470
C 0.23100377526952 0.05111862693132 -1.22234826763040
O 0.83186208678643 0.04414853338561 -2.26425033061311
O -1.10187805040400 0.05163548587657 -1.08903232874114
H 1.74222076395760 0.05867124063844 -0.12714708353357
H -1.47036051744106 0.04667795220900 -1.98369574060708
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.78275194183151, 0.05964816095907, -0.0034262488747], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.23100377526952, 0.05111862693132, -1.2223482676304], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.83186208678643, 0.04414853338561, -2.26425033061311], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.101878050404, 0.05163548587657, -1.08903232874114], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.7422207639576, 0.05867124063844, -0.12714708353357], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.47036051744106, 0.046677952209, -1.98369574060708], "properties": {}}], "@version": null}
| -263.760079
| -264.84113
| -264.835053
| -264.995894
| -264.967403
| -264.975233
| -264.975496
| -264.975312
| 0.000537
| 0.000621
| 0.000718
| 0.000785
|
235
|
8
Coordinates from ORCA-job frag_00235
O 1.64370659550793 -0.20633309762681 -0.09862378997282
C 0.37542010877401 -0.11845014574226 0.51870489355210
C -0.86349012044642 -0.53782246149456 -0.17604575089256
C -0.70415489188264 0.74396482923825 -0.01454765301243
H 1.54235605420933 -0.00229157346483 -1.03616182345147
H 0.52422165496912 -0.27347354250302 1.58368082697763
H -1.44691403783397 -1.34737834745131 -0.58346056849830
H -1.07114536329737 1.74188433904453 -0.19344613470216
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.64370659550793, -0.20633309762681, -0.09862378997282], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.37542010877401, -0.11845014574226, 0.5187048935521], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.86349012044642, -0.53782246149456, -0.17604575089256], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.70415489188264, 0.74396482923825, -0.01454765301243], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.54235605420933, -0.00229157346483, -1.03616182345147], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.52422165496912, -0.27347354250302, 1.58368082697763], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.44691403783397, -1.34737834745131, -0.5834605684983], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.07114536329737, 1.74188433904453, -0.19344613470216], "properties": {}}], "@version": null}
| -190.756988
| -191.68402
| -191.6932
| -191.807378
| -191.800876
| -191.804551
| -191.805798
| -191.805439
| 0.000626
| 0.000602
| 0.000643
| 0.000555
|
236
|
10
Coordinates from ORCA-job frag_00236
O -1.13176889424055 1.28977805610275 -0.20038442915165
C -0.21361340823883 0.44310054134786 0.43916495575625
C 0.87019488125711 -0.21350633873206 -0.36675457815940
C -0.32912567717247 -1.00516253502468 0.11397602869696
H -0.69094590092808 2.12157558335344 -0.40871093479895
H 0.01686360941503 0.71875639059344 1.46486059813662
H 0.90794315984078 0.02939347315852 -1.42123805576793
H 1.83210972635126 -0.38576641293825 0.09920986355021
H -1.06804180606480 -1.27234422825607 -0.62882601796142
H -0.19361569021945 -1.72602452960495 0.90880256969933
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.13176889424055, 1.28977805610275, -0.20038442915165], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.21361340823883, 0.44310054134786, 0.43916495575625], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.87019488125711, -0.21350633873206, -0.3667545781594], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.32912567717247, -1.00516253502468, 0.11397602869696], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.69094590092808, 2.12157558335344, -0.40871093479895], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.01686360941503, 0.71875639059344, 1.46486059813662], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.90794315984078, 0.02939347315852, -1.42123805576793], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.83210972635126, -0.38576641293825, 0.09920986355021], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.0680418060648, -1.27234422825607, -0.62882601796142], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.19361569021945, -1.72602452960495, 0.90880256969933], "properties": {}}], "@version": null}
| -191.984241
| -192.939718
| -192.958272
| -193.068491
| -193.069415
| -193.076377
| -193.075143
| -193.075016
| 0.000642
| 0.000713
| 0.000748
| 0.000696
|
237
|
9
Coordinates from ORCA-job frag_00237
O 1.24579291256955 -0.86076013738726 -0.28326798837357
C 0.42430963891040 0.06217233886551 0.36949497349760
C -1.02076112540874 -0.15037255933553 0.23225050291748
N -0.35690307295155 1.00938199364542 -0.41702029254663
H 2.10860634780420 -0.45512214824225 -0.42973610012989
H 0.84422447282329 0.46714384416901 1.28603771454845
H -1.32545429288020 -0.98097742805218 -0.39401107385381
H -1.69721184516613 0.09827320551493 1.04100635710011
H -0.22260303570083 0.81036089082234 -1.40475409315974
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.24579291256955, -0.86076013738726, -0.28326798837357], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.4243096389104, 0.06217233886551, 0.3694949734976], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.02076112540874, -0.15037255933553, 0.23225050291748], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.35690307295155, 1.00938199364542, -0.41702029254663], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.1086063478042, -0.45512214824225, -0.42973610012989], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.84422447282329, 0.46714384416901, 1.28603771454845], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.3254542928802, -0.98097742805218, -0.39401107385381], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.69721184516613, 0.09827320551493, 1.04100635710011], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.22260303570083, 0.81036089082234, -1.40475409315974], "properties": {}}], "@version": null}
| -207.979975
| -208.976371
| -208.987175
| -209.107346
| -209.102146
| -209.107545
| -209.107236
| -209.109038
| 0.000581
| 0.000648
| 0.000671
| 0.000764
|
238
|
7
Coordinates from ORCA-job frag_00238
O 1.54843880923569 0.24174895102702 -0.14663513915530
C 0.27635932148564 0.40368376784615 0.31739673571281
C -0.78841168634641 -0.28750591734661 -0.06532010361480
F -2.00696554048984 -0.02663748677604 0.46812951670032
H 1.57190060765027 -0.42877128151449 -0.84075842962090
H 0.20563986192127 1.18276380125677 1.06439526005407
H -0.80696137345663 -1.08528183449280 -0.79710784007619
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.54843880923569, 0.24174895102702, -0.1466351391553], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.27635932148564, 0.40368376784615, 0.31739673571281], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.78841168634641, -0.28750591734661, -0.0653201036148], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [-2.00696554048984, -0.02663748677604, 0.46812951670032], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.57190060765027, -0.42877128151449, -0.8407584296209], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.20563986192127, 1.18276380125677, 1.06439526005407], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.80696137345663, -1.0852818344928, -0.79710784007619], "properties": {}}], "@version": null}
| -251.833319
| -252.864244
| -252.866389
| -253.021508
| -252.99768
| -253.003092
| -253.002682
| -253.003859
| 0.000552
| 0.000644
| 0.000557
| 0.000643
|
239
|
8
Coordinates from ORCA-job frag_00239
O 1.78119055581667 0.47044259091876 0.12385152813610
C 0.50591507614460 0.26148074096227 -0.34296467675908
C -0.50591627335936 -0.26148160108140 0.34296595656376
O -1.78118851332698 -0.47044339552990 -0.12385332932260
H 1.84754374462457 0.16723619155524 1.03770867880020
H 0.40932935770094 0.58421148459572 -1.37258651683337
H -0.40933116542545 -0.58421114533089 1.37258811906368
H -1.84754278217499 -0.16723486608980 -1.03770975964870
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.78119055581667, 0.47044259091876, 0.1238515281361], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.5059150761446, 0.26148074096227, -0.34296467675908], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.50591627335936, -0.2614816010814, 0.34296595656376], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.78118851332698, -0.4704433955299, -0.1238533293226], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.84754374462457, 0.16723619155524, 1.0377086788002], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.40932935770094, 0.58421148459572, -1.37258651683337], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.40933116542545, -0.58421114533089, 1.37258811906368], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.84754278217499, -0.1672348660898, -1.0377097596487], "properties": {}}], "@version": null}
| -227.832848
| -228.855615
| -228.858369
| -228.999186
| -228.979141
| -228.985713
| -228.985198
| -228.986259
| 0.000726
| 0.000593
| 0.000641
| 0.000565
|
240
|
7
Coordinates from ORCA-job frag_00240
O 1.34965010964071 -0.60466465635228 0.36916669937790
C 0.01754298440538 -0.57053313887241 0.13660750175323
N -0.64231499724772 0.49166292335918 -0.20183226906361
H -0.09165957181165 1.35935559402992 -0.29570879431198
O -1.89642918460516 0.58382068442545 -0.45020971177353
H 1.77009949205688 0.24369367999066 0.17496415790647
H -0.50678883243844 -1.50323508658051 0.26711241611151
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.34965010964071, -0.60466465635228, 0.3691666993779], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.01754298440538, -0.57053313887241, 0.13660750175323], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.64231499724772, 0.49166292335918, -0.20183226906361], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.09165957181165, 1.35935559402992, -0.29570879431198], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.89642918460516, 0.58382068442545, -0.45020971177353], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.77009949205688, 0.24369367999066, 0.17496415790647], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.50678883243844, -1.50323508658051, 0.26711241611151], "properties": {}}], "@version": null}
| -243.764078
| -244.854684
| -244.841876
| -244.992076
| -244.955498
| -244.963293
| -244.964651
| -244.965007
| 0.000671
| 0.000629
| 0.000609
| 0.000584
|
241
|
8
Coordinates from ORCA-job frag_00241
O -1.52737775797172 0.73064681557068 0.31522803793494
C -0.74404137499505 -0.36154142932539 -0.15487413150433
C 0.69118968860065 -0.18777185156999 0.06931767309245
C 1.86886339334233 -0.03704375547249 0.24694046698036
H -1.17549205620496 1.54402853907019 -0.06521277729411
H -1.09832151029717 -1.23622740790120 0.39185030943574
H -0.92433472606341 -0.54938230505203 -1.22134450379636
H 2.90951434358934 0.09729139468023 0.41799492515131
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.52737775797172, 0.73064681557068, 0.31522803793494], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.74404137499505, -0.36154142932539, -0.15487413150433], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.69118968860065, -0.18777185156999, 0.06931767309245], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.86886339334233, -0.03704375547249, 0.24694046698036], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.17549205620496, 1.54402853907019, -0.06521277729411], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.09832151029717, -1.2362274079012, 0.39185030943574], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.92433472606341, -0.54938230505203, -1.22134450379636], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.90951434358934, 0.09729139468023, 0.41799492515131], "properties": {}}], "@version": null}
| -190.785007
| -191.697638
| -191.7065
| -191.829534
| -191.82317
| -191.826956
| -191.827658
| -191.826987
| 0.000605
| 0.000825
| 0.000588
| 0.000619
|
242
|
7
Coordinates from ORCA-job frag_00242
O -1.20168054786705 0.54221193382215 -0.38559504057565
C -0.24359737932722 -0.41369431982181 0.02643244608772
C 1.13820431503934 0.08075210352421 -0.08740648189814
N 2.20689545296980 0.49910599993386 -0.15934943166236
H -1.13291604228024 1.32295956213888 0.17607408432199
H -0.36095319238604 -1.27896259949305 -0.62672148181299
H -0.40585260614860 -0.75247268010423 1.05646590553942
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.20168054786705, 0.54221193382215, -0.38559504057565], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.24359737932722, -0.41369431982181, 0.02643244608772], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.13820431503934, 0.08075210352421, -0.08740648189814], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [2.2068954529698, 0.49910599993386, -0.15934943166236], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.13291604228024, 1.32295956213888, 0.17607408432199], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.36095319238604, -1.27896259949305, -0.62672148181299], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4058526061486, -0.75247268010423, 1.05646590553942], "properties": {}}], "@version": null}
| -206.847298
| -207.793437
| -207.796141
| -207.929074
| -207.914082
| -207.922074
| -207.91978
| -207.920717
| 0.000641
| 0.000766
| 0.000652
| 0.000716
|
243
|
10
Coordinates from ORCA-job frag_00243
O -1.75261402805963 0.91363597608396 -0.31946628915739
C -0.95518021849090 -0.24962148403134 -0.09885508829878
C 0.36194293073547 0.06434422816064 0.54355039859036
C 1.54037850690418 -0.29788607456463 0.05064673321996
H -1.23833258079568 1.53263500104899 -0.85117268333340
H -1.55614618754225 -0.87877643249195 0.56194359264299
H -0.79653812205142 -0.80256531567460 -1.03284932932694
H 0.30812747629004 0.63190344722818 1.46880227879688
H 1.61949072375760 -0.85668739036665 -0.87579529309846
H 2.46897149925259 -0.05698195539259 0.55319567996478
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.75261402805963, 0.91363597608396, -0.31946628915739], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.9551802184909, -0.24962148403134, -0.09885508829878], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.36194293073547, 0.06434422816064, 0.54355039859036], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.54037850690418, -0.29788607456463, 0.05064673321996], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.23833258079568, 1.53263500104899, -0.8511726833334], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.55614618754225, -0.87877643249195, 0.56194359264299], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.79653812205142, -0.8025653156746, -1.03284932932694], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.30812747629004, 0.63190344722818, 1.46880227879688], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.6194907237576, -0.85668739036665, -0.87579529309846], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.46897149925259, -0.05698195539259, 0.55319567996478], "properties": {}}], "@version": null}
| -191.997494
| -192.944655
| -192.960746
| -193.079885
| -193.077547
| -193.081572
| -193.083435
| -193.083012
| 0.000846
| 0.000572
| 0.000825
| 0.000722
|
244
|
9
Coordinates from ORCA-job frag_00244
O -1.69647313224547 0.07357357246052 -0.35720698680387
C -0.51937673182471 -0.39193370789968 0.29059018004676
C 0.72999124212064 -0.06475569685548 -0.48951358847996
N 1.78928086926954 0.47198863852205 -0.05285233415845
H -1.63925107399597 1.03113090145816 -0.45420398821858
H -0.43486639577110 0.00303936138029 1.31141410151591
H -0.63339724474433 -1.47777267552695 0.35503557675979
H 0.68777873434805 -0.32143545742755 -1.55183995698604
H 1.71641373284334 0.67626506388864 0.94857699632443
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.69647313224547, 0.07357357246052, -0.35720698680387], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.51937673182471, -0.39193370789968, 0.29059018004676], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.72999124212064, -0.06475569685548, -0.48951358847996], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.78928086926954, 0.47198863852205, -0.05285233415845], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.63925107399597, 1.03113090145816, -0.45420398821858], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4348663957711, 0.00303936138029, 1.31141410151591], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.63339724474433, -1.47777267552695, 0.35503557675979], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.68777873434805, -0.32143545742755, -1.55183995698604], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.71641373284334, 0.67626506388864, 0.94857699632443], "properties": {}}], "@version": null}
| -208.003202
| -208.990339
| -208.999137
| -209.127796
| -209.118188
| -209.122894
| -209.123039
| -209.123105
| 0.000837
| 0.000671
| 0.000617
| 0.000577
|
245
|
8
Coordinates from ORCA-job frag_00245
O -1.38262782806056 -0.47416158668637 -0.28678454998656
C -0.35111879680309 0.46117239849779 -0.01458069168102
C 1.01667213508471 -0.18815617062271 -0.08308521111265
O 1.90173276615548 0.02387271740029 0.70335417052673
H -1.44615795689124 -1.09436685645330 0.44798451719040
H -0.46740853980383 0.95681041602557 0.95390974775222
H -0.41188460397895 1.22192499976307 -0.79957645973530
H 1.14079282429748 -0.90709591792434 -0.92122152295384
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.38262782806056, -0.47416158668637, -0.28678454998656], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.35111879680309, 0.46117239849779, -0.01458069168102], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.01667213508471, -0.18815617062271, -0.08308521111265], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.90173276615548, 0.02387271740029, 0.70335417052673], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.44615795689124, -1.0943668564533, 0.4479845171904], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46740853980383, 0.95681041602557, 0.95390974775222], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.41188460397895, 1.22192499976307, -0.7995764597353], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.14079282429748, -0.90709591792434, -0.92122152295384], "properties": {}}], "@version": null}
| -227.852241
| -228.865435
| -228.869215
| -229.0114
| -228.993067
| -228.999957
| -229.000542
| -228.999522
| 0.000635
| 0.000696
| 0.000732
| 0.000601
|
246
|
9
Coordinates from ORCA-job frag_00246
O -1.54786409782856 -0.28512595536198 0.39273481652856
C -0.46122214517981 0.45669658200589 -0.14433820875638
C 0.87291745321911 -0.20075785826723 0.18053681989247
F 1.90223717982869 0.51366645122126 -0.43281057212668
H -1.67878809925454 -1.07876751662256 -0.13752681515350
H -0.55084812313676 0.58271070550161 -1.22892302768319
H -0.50655330945653 1.44431777710887 0.31565903397334
H 1.05789493187959 -0.20769173989917 1.25709187924314
H 0.91222620992881 -1.22514844568669 -0.20242392591777
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.54786409782856, -0.28512595536198, 0.39273481652856], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.46122214517981, 0.45669658200589, -0.14433820875638], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.87291745321911, -0.20075785826723, 0.18053681989247], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [1.90223717982869, 0.51366645122126, -0.43281057212668], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.67878809925454, -1.07876751662256, -0.1375268151535], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.55084812313676, 0.58271070550161, -1.22892302768319], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.50655330945653, 1.44431777710887, 0.31565903397334], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.05789493187959, -0.20769173989917, 1.25709187924314], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.91222620992881, -1.22514844568669, -0.20242392591777], "properties": {}}], "@version": null}
| -253.028555
| -254.083037
| -254.094945
| -254.247478
| -254.235675
| -254.241355
| -254.241099
| -254.241216
| 0.000697
| 0.000621
| 0.000779
| 0.00064
|
247
|
10
Coordinates from ORCA-job frag_00247
O -1.75695970496396 0.58565709415016 -0.19640859286447
C -0.63856550424322 -0.01592013866497 0.44543911710703
C 0.52612528375466 -0.25825454415616 -0.51184001197210
O 1.63240920433779 -0.87538675498945 0.13578010242329
H -1.50237444928629 1.45723215080793 -0.51877347944933
H -0.29669970505220 0.59294916263552 1.29468004387185
H -0.99158430750243 -0.96763275392568 0.84425526253542
H 0.21791035445638 -0.93877060989211 -1.30575658647799
H 0.82414985277079 0.68965723404735 -0.98431566140587
H 1.98568897572847 -0.26953084001260 0.79693980623218
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.75695970496396, 0.58565709415016, -0.19640859286447], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.63856550424322, -0.01592013866497, 0.44543911710703], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.52612528375466, -0.25825454415616, -0.5118400119721], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.63240920433779, -0.87538675498945, 0.13578010242329], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.50237444928629, 1.45723215080793, -0.51877347944933], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.2966997050522, 0.59294916263552, 1.29468004387185], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.99158430750243, -0.96763275392568, 0.84425526253542], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.21791035445638, -0.93877060989211, -1.30575658647799], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.82414985277079, 0.68965723404735, -0.98431566140587], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.98568897572847, -0.2695308400126, 0.79693980623218], "properties": {}}], "@version": null}
| -229.02237
| -230.069163
| -230.081566
| -230.21977
| -230.212006
| -230.218373
| -230.218631
| -230.218753
| 0.000674
| 0.00051
| 0.000541
| 0.000668
|
248
|
9
Coordinates from ORCA-job frag_00248
O -1.78491561224132 0.58278229045986 -0.27107053315586
C -0.72148005878438 -0.33933399893445 -0.21294006715501
N 0.55039974586521 0.33692705677213 -0.38121782852187
C 1.45502180433468 0.12547576522768 0.46975456822600
H -1.63959135860361 1.14544264014569 -1.04230367484898
H -0.81004425626315 -0.84674427671329 0.75530492554232
H -0.79570476374542 -1.08593552733712 -1.01481653566999
H 2.41959513470439 0.61837850453845 0.36136092575681
H 1.32671936473361 -0.53699245415896 1.33592821982659
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.78491561224132, 0.58278229045986, -0.27107053315586], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.72148005878438, -0.33933399893445, -0.21294006715501], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.55039974586521, 0.33692705677213, -0.38121782852187], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.45502180433468, 0.12547576522768, 0.469754568226], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.63959135860361, 1.14544264014569, -1.04230367484898], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.81004425626315, -0.84674427671329, 0.75530492554232], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.79570476374542, -1.08593552733712, -1.01481653566999], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.41959513470439, 0.61837850453845, 0.36136092575681], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.32671936473361, -0.53699245415896, 1.33592821982659], "properties": {}}], "@version": null}
| -207.999209
| -208.985635
| -208.994181
| -209.123641
| -209.1127
| -209.117994
| -209.117295
| -209.118532
| 0.00081
| 0.000892
| 0.000728
| 0.000836
|
249
|
6
Coordinates from ORCA-job frag_00249
O 0.83737473742124 0.11529551825271 -0.01063749948841
N 0.25862917540144 -1.14955323102279 0.01418821934008
C -0.99893614975206 -1.11640860138860 0.01312769084470
F -1.72787789971812 0.00264062598453 -0.00834712192555
H 1.78133198801244 -0.08262489223468 -0.00677288356344
H -1.57572185136494 -2.03014941959116 0.03094159479262
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.83737473742124, 0.11529551825271, -0.01063749948841], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.25862917540144, -1.14955323102279, 0.01418821934008], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.99893614975206, -1.1164086013886, 0.0131276908447], "properties": {}}, {"name": "F", "species": [{"element": "F", "occu": 1}], "xyz": [-1.72787789971812, 0.00264062598453, -0.00834712192555], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.78133198801244, -0.08262489223468, -0.00677288356344], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.57572185136494, -2.03014941959116, 0.03094159479262], "properties": {}}], "@version": null}
| -267.802794
| -268.883152
| -268.874915
| -269.039773
| -269.002312
| -269.011093
| -269.011329
| -269.011083
| 0.000697
| 0.000636
| 0.000695
| 0.000592
|
250
|
7
Coordinates from ORCA-job frag_00250
O 0.83070890153335 -0.01567593078484 -0.06342589505294
N 0.27706735024876 1.19208359621645 0.44649909439201
C -0.99207872486786 1.11301983028206 0.40777612008552
O -1.71652381594478 0.07691739662411 -0.03434285848234
H 1.77902970266884 0.13848283668786 -0.00584084228053
H -1.57197045262577 1.95293472281740 0.76358966584333
H -1.09703296101254 -0.61736245184303 -0.31195528450505
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.83070890153335, -0.01567593078484, -0.06342589505294], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.27706735024876, 1.19208359621645, 0.44649909439201], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.99207872486786, 1.11301983028206, 0.40777612008552], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.71652381594478, 0.07691739662411, -0.03434285848234], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.77902970266884, 0.13848283668786, -0.00584084228053], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.57197045262577, 1.9529347228174, 0.76358966584333], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.09703296101254, -0.61736245184303, -0.31195528450505], "properties": {}}], "@version": null}
| -243.814683
| -244.885458
| -244.878385
| -245.029212
| -244.99796
| -245.006346
| -245.007028
| -245.007208
| 0.000672
| 0.000575
| 0.000716
| 0.000589
|
251
|
6
Coordinates from ORCA-job frag_00251
O 0.78607029160025 0.05207304743135 0.06573654612665
N 0.22305111609723 0.49789972602317 -1.12132071898992
N -0.99255243248386 0.45907182456202 -1.00493191133729
O -1.55556985270126 0.90485165333746 -2.19200599067392
H 1.73192709155916 0.12401093956578 -0.11812474886473
H -2.50142621407151 0.83289280908022 -2.00815317626079
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.78607029160025, 0.05207304743135, 0.06573654612665], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.22305111609723, 0.49789972602317, -1.12132071898992], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.99255243248386, 0.45907182456202, -1.00493191133729], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.55556985270126, 0.90485165333746, -2.19200599067392], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.73192709155916, 0.12401093956578, -0.11812474886473], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.50142621407151, 0.83289280908022, -2.00815317626079], "properties": {}}], "@version": null}
| -259.744438
| -260.871302
| -260.851811
| -261.011761
| -260.962881
| -260.975747
| -260.976292
| -260.974223
| 0.000725
| 0.000778
| 0.000759
| 0.000753
|
252
|
9
Coordinates from ORCA-job frag_00252
O -1.58761980909524 0.48695125872249 0.35316729247633
N -0.70611856959069 -0.59627607303608 0.60976797749704
C 0.50773518895759 -0.51097467669527 -0.08132378566334
C 1.04802860888719 0.56606163021098 -0.64312233461947
H -1.63921157281232 0.94407197364914 1.20152007500918
H -1.21921943922069 -1.44122274345174 0.38399536078708
H 1.03450962810953 -1.46051849985618 -0.05825656083826
H 2.03178879162006 0.49911756415342 -1.08398412661728
H 0.53020717314457 1.51288956630325 -0.68166389803128
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.58761980909524, 0.48695125872249, 0.35316729247633], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.70611856959069, -0.59627607303608, 0.60976797749704], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.50773518895759, -0.51097467669527, -0.08132378566334], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.04802860888719, 0.56606163021098, -0.64312233461947], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.63921157281232, 0.94407197364914, 1.20152007500918], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.21921943922069, -1.44122274345174, 0.38399536078708], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.03450962810953, -1.46051849985618, -0.05825656083826], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.03178879162006, 0.49911756415342, -1.08398412661728], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.53020717314457, 1.51288956630325, -0.68166389803128], "properties": {}}], "@version": null}
| -207.945932
| -208.945093
| -208.951093
| -209.07958
| -209.06333
| -209.07008
| -209.069501
| -209.069497
| 0.000706
| 0.000612
| 0.000739
| 0.000835
|
253
|
8
Coordinates from ORCA-job frag_00253
O -1.18393859723388 -0.97950203664657 0.42594723242886
N -1.08515446064370 0.36679634423258 -0.01218595226418
N 0.14516374138664 0.88823939767967 -0.19378796815322
C 1.16016171380603 0.13754838481826 -0.35987129002091
H -0.63914692992895 -1.05419140222752 1.23054296016485
H -1.61611815082186 0.95951240041683 0.61573537516309
H 1.11726432369214 -0.94867117436040 -0.34862751233876
H 2.10176835974358 0.63026808608715 -0.56425284497973
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.18393859723388, -0.97950203664657, 0.42594723242886], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.0851544606437, 0.36679634423258, -0.01218595226418], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.14516374138664, 0.88823939767967, -0.19378796815322], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.16016171380603, 0.13754838481826, -0.35987129002091], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.63914692992895, -1.05419140222752, 1.23054296016485], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.61611815082186, 0.95951240041683, 0.61573537516309], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.11726432369214, -0.9486711743604, -0.34862751233876], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.10176835974358, 0.63026808608715, -0.56425284497973], "properties": {}}], "@version": null}
| -223.920457
| -224.970863
| -224.96598
| -225.10413
| -225.072589
| -225.081788
| -225.083806
| -225.082618
| 0.000722
| 0.000799
| 0.000625
| 0.000685
|
254
|
11
Coordinates from ORCA-job frag_00254
C 2.47383450140992 -0.19233534485235 -0.38384675456055
C 1.27936999998363 -0.32817812120986 -0.36456790321873
C -0.14594673279143 -0.49036228209009 -0.33734773358318
C -1.05488972843777 0.72349334722297 -0.30113531660601
C -0.92033478157918 -0.13459116235582 0.91723229647621
H 3.52876957356027 -0.06644487940178 -0.39845823091123
H -0.51752249584300 -1.33925254649014 -0.89920601880793
H -1.97189166187467 0.66531684638267 -0.87204133400864
H -0.57964039628705 1.69464109099595 -0.29927029434693
H -1.74301015719534 -0.78288954241455 1.18816709614001
H -0.34883812094536 0.25060259421300 1.75047419342698
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.47383450140992, -0.19233534485235, -0.38384675456055], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.27936999998363, -0.32817812120986, -0.36456790321873], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.14594673279143, -0.49036228209009, -0.33734773358318], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.05488972843777, 0.72349334722297, -0.30113531660601], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.92033478157918, -0.13459116235582, 0.91723229647621], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.52876957356027, -0.06644487940178, -0.39845823091123], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.517522495843, -1.33925254649014, -0.89920601880793], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.97189166187467, 0.66531684638267, -0.87204133400864], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.57964039628705, 1.69464109099595, -0.29927029434693], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.74301015719534, -0.78288954241455, 1.18816709614001], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.34883812094536, 0.250602594213, 1.75047419342698], "properties": {}}], "@version": null}
| -192.799155
| -193.841545
| -193.864626
| -193.98114
| -193.98983
| -193.993908
| -193.995632
| -193.996066
| 0.000871
| 0.000819
| 0.000563
| 0.000548
|
255
|
9
Coordinates from ORCA-job frag_00255
C 0.83611352360161 0.01732014082328 0.03352053528157
C -0.35949502790953 -0.03048748788011 0.10394570505759
C -1.82161674106202 -0.06417754731535 0.15594020955926
C -2.37007619511557 -0.81974179984776 1.28357994437822
C -2.85123136845057 -1.43220273596356 2.19446797871719
H 1.89602755314494 0.06165846130804 -0.03029363744217
H -2.20255955975806 0.96257455062976 0.19565383405441
H -2.20443326936917 -0.49145996870863 -0.77752284978004
H -3.27012891508163 -1.97838361304565 3.00380828017396
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.83611352360161, 0.01732014082328, 0.03352053528157], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.35949502790953, -0.03048748788011, 0.10394570505759], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.82161674106202, -0.06417754731535, 0.15594020955926], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.37007619511557, -0.81974179984776, 1.28357994437822], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.85123136845057, -1.43220273596356, 2.19446797871719], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.89602755314494, 0.06165846130804, -0.03029363744217], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.20255955975806, 0.96257455062976, 0.19565383405441], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.20443326936917, -0.49145996870863, -0.77752284978004], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-3.27012891508163, -1.97838361304565, 3.00380828017396], "properties": {}}], "@version": null}
| -191.597221
| -192.595357
| -192.609487
| -192.738432
| -192.739588
| -192.745534
| -192.745457
| -192.74521
| 0.000647
| 0.000636
| 0.000872
| 0.000677
|
256
|
8
Coordinates from ORCA-job frag_00256
C 0.98789263838912 0.04642504710145 0.00014854424483
C -0.20950959949311 0.05396358547055 -0.00668589069291
C -1.67025194981120 0.04016145050180 0.00596065850531
C -2.27364089566250 1.04812875365286 -0.87096777640194
N -2.77119301733320 1.82898446237719 -1.55098003562990
H 2.05102283986961 0.04257900347267 0.00462845954827
H -2.04014329593065 -0.94338363310006 -0.30224571769460
H -2.03977672002806 0.21004133052353 1.02274175812094
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.98789263838912, 0.04642504710145, 0.00014854424483], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.20950959949311, 0.05396358547055, -0.00668589069291], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.6702519498112, 0.0401614505018, 0.00596065850531], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.2736408956625, 1.04812875365286, -0.87096777640194], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-2.7711930173332, 1.82898446237719, -1.5509800356299], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.05102283986961, 0.04257900347267, 0.00462845954827], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.04014329593065, -0.94338363310006, -0.3022457176946], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.03977672002806, 0.21004133052353, 1.02274175812094], "properties": {}}], "@version": null}
| -207.659632
| -208.69167
| -208.699507
| -208.838512
| -208.831108
| -208.838986
| -208.838395
| -208.838167
| 0.000834
| 0.000557
| 0.000606
| 0.000801
|
257
|
10
Coordinates from ORCA-job frag_00257
C -0.06651962396428 -0.20283530167035 0.59438799580149
C 1.28485257719432 -0.03001550139475 0.07541209959932
C 2.39051480963733 0.11323568525311 -0.36761036720257
C -1.12779074286399 -0.19084060221223 -0.49380728191690
N -2.20991059473082 0.45888188626659 -0.49131249278557
H -0.29082355103923 0.57249840006406 1.33233286045717
H -0.12718031437120 -1.16637399836549 1.11591463259645
H 3.36819272589127 0.24411677016012 -0.76266918753038
H -0.91821324272518 -0.83273704843646 -1.35251571811288
H -2.30312204302823 1.03396971033540 0.34986745909386
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.06651962396428, -0.20283530167035, 0.59438799580149], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.28485257719432, -0.03001550139475, 0.07541209959932], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.39051480963733, 0.11323568525311, -0.36761036720257], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.12779074286399, -0.19084060221223, -0.4938072819169], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-2.20991059473082, 0.45888188626659, -0.49131249278557], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.29082355103923, 0.57249840006406, 1.33233286045717], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.1271803143712, -1.16637399836549, 1.11591463259645], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.36819272589127, 0.24411677016012, -0.76266918753038], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.91821324272518, -0.83273704843646, -1.35251571811288], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.30312204302823, 1.0339697103354, 0.34986745909386], "properties": {}}], "@version": null}
| -208.817286
| -209.89083
| -209.904605
| -210.03909
| -210.035873
| -210.043154
| -210.042564
| -210.043583
| 0.000598
| 0.000844
| 0.000782
| 0.000743
|
258
|
9
Coordinates from ORCA-job frag_00258
C -0.31370001329014 -0.47300706692646 -0.44514516615769
C 0.99801428046821 -0.24814631467687 0.14317762284318
C 2.06221372463321 -0.02867481019492 0.65181193177659
C -1.33285320065306 0.59132464108310 -0.04320819701811
O -2.23162603724240 0.94323726929688 -0.75461942447749
H -0.71574121153695 -1.43226200481584 -0.09215883163580
H -0.27336976494742 -0.52515569574650 -1.53529972182234
H 3.00586642681728 0.16293897575430 1.10134673157111
H -1.19880420424872 1.00964500622630 0.97419505492055
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.31370001329014, -0.47300706692646, -0.44514516615769], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.99801428046821, -0.24814631467687, 0.14317762284318], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.06221372463321, -0.02867481019492, 0.65181193177659], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.33285320065306, 0.5913246410831, -0.04320819701811], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-2.2316260372424, 0.94323726929688, -0.75461942447749], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.71574121153695, -1.43226200481584, -0.0921588316358], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.27336976494742, -0.5251556957465, -1.53529972182234], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.00586642681728, 0.1629389757543, 1.10134673157111], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.19880420424872, 1.0096450062263, 0.97419505492055], "properties": {}}], "@version": null}
| -228.667227
| -229.767526
| -229.776121
| -229.924072
| -229.91243
| -229.91953
| -229.919312
| -229.920987
| 0.000793
| 0.000626
| 0.000685
| 0.000631
|
259
|
9
Coordinates from ORCA-job frag_00259
C 0.47253328712314 -0.24265587391911 -0.30139721804443
C 1.54969831159259 0.55989811783301 0.27006558412138
N 2.39839456612401 1.18472146223756 0.72974771179369
C -0.83818496244656 -0.12420973216635 0.46325958082814
N -1.98936182933261 0.00732870861500 -0.03227564938102
H 0.33203721874452 0.03333729605605 -1.34958431948097
H 0.79289621931042 -1.29104957618094 -0.27497862381246
H -0.75001219576491 -0.20187081718198 1.54850518970641
H -1.96800061535059 0.07450041470676 -1.05334225573074
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.47253328712314, -0.24265587391911, -0.30139721804443], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.54969831159259, 0.55989811783301, 0.27006558412138], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [2.39839456612401, 1.18472146223756, 0.72974771179369], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.83818496244656, -0.12420973216635, 0.46325958082814], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.98936182933261, 0.007328708615, -0.03227564938102], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.33203721874452, 0.03333729605605, -1.34958431948097], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.79289621931042, -1.29104957618094, -0.27497862381246], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.75001219576491, -0.20187081718198, 1.54850518970641], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.96800061535059, 0.07450041470676, -1.05334225573074], "properties": {}}], "@version": null}
| -224.879279
| -225.986972
| -225.994371
| -226.138915
| -226.126058
| -226.134305
| -226.135054
| -226.134355
| 0.000614
| 0.000716
| 0.000678
| 0.000696
|
260
|
8
Coordinates from ORCA-job frag_00260
C 0.20454622121455 -0.39670974221914 0.29424419582768
C 1.32920752537401 -0.00298355598329 -0.54035006269064
N 2.20254253552292 0.34193333304230 -1.20375481588880
C -1.07388866000702 0.41430804743393 0.04811945826209
O -2.02206151697123 0.32057794908370 0.77277393939988
H -0.03770736898488 -1.45001108624551 0.11565916767911
H 0.47004910818952 -0.30409626260170 1.35082325196564
H -1.07268784433786 1.07708131748970 -0.83761513455497
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.20454622121455, -0.39670974221914, 0.29424419582768], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.32920752537401, -0.00298355598329, -0.54035006269064], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [2.20254253552292, 0.3419333330423, -1.2037548158888], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.07388866000702, 0.41430804743393, 0.04811945826209], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-2.02206151697123, 0.3205779490837, 0.77277393939988], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.03770736898488, -1.45001108624551, 0.11565916767911], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.47004910818952, -0.3040962626017, 1.35082325196564], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.07268784433786, 1.0770813174897, -0.83761513455497], "properties": {}}], "@version": null}
| -244.728061
| -245.862745
| -245.864948
| -246.022937
| -246.004002
| -246.01112
| -246.013165
| -246.013669
| 0.000835
| 0.000624
| 0.00088
| 0.000917
|
261
|
11
Coordinates from ORCA-job frag_00261
C -1.10622731810177 0.68633533440447 -0.39267610550126
C -1.23637460041852 -0.55721112344460 0.08557271338837
C 0.15023321398635 -0.56296461742701 0.70086874731856
C 0.30043503560515 0.84912328912878 0.15792553545551
C 1.17653385828604 -0.26732873630653 -0.37128675984621
H -1.69382784051155 1.29203047403080 -1.07074320686966
H -1.96588577146371 -1.34324587539268 -0.06110617167613
H 0.43688538581316 -0.90243789856586 1.68563878875480
H 0.70881226974833 1.69780409722619 0.68743913576978
H 2.21243087878711 -0.25589616995019 -0.04279039267193
H 1.01698488826941 -0.63620877370336 -1.37884228412183
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.10622731810177, 0.68633533440447, -0.39267610550126], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.23637460041852, -0.5572111234446, 0.08557271338837], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.15023321398635, -0.56296461742701, 0.70086874731856], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.30043503560515, 0.84912328912878, 0.15792553545551], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.17653385828604, -0.26732873630653, -0.37128675984621], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.69382784051155, 1.2920304740308, -1.07074320686966], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.96588577146371, -1.34324587539268, -0.06110617167613], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.43688538581316, -0.90243789856586, 1.6856387887548], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.70881226974833, 1.69780409722619, 0.68743913576978], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.21243087878711, -0.25589616995019, -0.04279039267193], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.01698488826941, -0.63620877370336, -1.37884228412183], "properties": {}}], "@version": null}
| -192.775726
| -193.833185
| -193.857379
| -193.962932
| -193.974636
| -193.980284
| -193.980441
| -193.980621
| 0.000672
| 0.000533
| 0.000618
| 0.000683
|
262
|
10
Coordinates from ORCA-job frag_00262
C -1.09864055943461 0.79363191650384 -0.05345564922419
C -0.91179055361032 -0.53248862714104 -0.01577269054566
C 0.56569016790849 -0.76533113749979 0.03657406034573
C 1.06606618966744 0.65018698457503 0.01458254749835
N 0.12488892663393 1.52135003625389 -0.03300739435491
H -2.02914454344648 1.33973512178899 -0.09772813315509
H -1.66713810189369 -1.30286958552168 -0.02063169122280
H 0.89159462720405 -1.29527124620482 0.94007894381903
H 0.94713058646522 -1.34817388658645 -0.81020042970193
H 2.11134326050597 0.93933042383205 0.03966043654147
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.09864055943461, 0.79363191650384, -0.05345564922419], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.91179055361032, -0.53248862714104, -0.01577269054566], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.56569016790849, -0.76533113749979, 0.03657406034573], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.06606618966744, 0.65018698457503, 0.01458254749835], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.12488892663393, 1.52135003625389, -0.03300739435491], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.02914454344648, 1.33973512178899, -0.09772813315509], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.66713810189369, -1.30286958552168, -0.0206316912228], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.89159462720405, -1.29527124620482, 0.94007894381903], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.94713058646522, -1.34817388658645, -0.81020042970193], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.11134326050597, 0.93933042383205, 0.03966043654147], "properties": {}}], "@version": null}
| -208.861956
| -209.947444
| -209.964162
| -210.087517
| -210.085664
| -210.092601
| -210.092272
| -210.092475
| 0.000727
| 0.000721
| 0.000754
| 0.000929
|
263
|
11
Coordinates from ORCA-job frag_00263
C 1.15341864482481 0.32331815219772 -0.28031220550386
C 0.28499261582893 -0.93187561214766 -0.08463585684398
C -0.99382191173136 -0.21995659150558 -0.50336571100830
C -0.20885686177101 0.95190705378715 0.06681872507037
C -0.64585574433802 -0.24151937317341 0.90128821725693
H 1.95149769455784 0.47381852431118 0.45180869170831
H 1.51881411300924 0.50142918825537 -1.29598162420237
H 0.50238945433845 -1.98935562932261 -0.15415067609432
H -1.87187823512951 -0.40117986563782 -1.09548188736474
H -0.54054337324612 1.97692031551579 0.16577281928172
H -1.15005639634324 -0.44350616228013 1.82813950770022
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.15341864482481, 0.32331815219772, -0.28031220550386], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.28499261582893, -0.93187561214766, -0.08463585684398], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.99382191173136, -0.21995659150558, -0.5033657110083], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.20885686177101, 0.95190705378715, 0.06681872507037], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.64585574433802, -0.24151937317341, 0.90128821725693], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.95149769455784, 0.47381852431118, 0.45180869170831], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.51881411300924, 0.50142918825537, -1.29598162420237], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.50238945433845, -1.98935562932261, -0.15415067609432], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.87187823512951, -0.40117986563782, -1.09548188736474], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.54054337324612, 1.97692031551579, 0.16577281928172], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.15005639634324, -0.44350616228013, 1.82813950770022], "properties": {}}], "@version": null}
| -192.748749
| -193.811559
| -193.837948
| -193.935033
| -193.950838
| -193.956797
| -193.956296
| -193.956062
| 0.000676
| 0.000623
| 0.000589
| 0.000587
|
264
|
13
Coordinates from ORCA-job frag_00264
C 1.13476822747469 0.04614574392684 0.49463737539900
C 0.18940220470105 -0.84440642015348 -0.36129588079623
C -0.93671329409647 -0.48873731827974 0.64686213683591
C -0.19281072365144 0.84517560029149 0.35945805603667
C -0.19666900959732 0.44407000099151 -1.14082345032110
H 2.00789472614926 0.45974095642143 -0.01242066214260
H 1.38590879969959 -0.32641747726398 1.48914880429688
H 0.41095070751007 -1.82539297722501 -0.78081891008113
H -1.96331670309534 -0.56854579432995 0.28448344151119
H -0.83543885559914 -0.89522570129861 1.65467333524974
H -0.41824738771208 1.82559166280980 0.77806292415237
H -1.16539015521713 0.44304764712647 -1.64394575834592
H 0.57966146343424 0.88505407698324 -1.76812141179479
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.13476822747469, 0.04614574392684, 0.494637375399], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.18940220470105, -0.84440642015348, -0.36129588079623], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.93671329409647, -0.48873731827974, 0.64686213683591], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.19281072365144, 0.84517560029149, 0.35945805603667], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.19666900959732, 0.44407000099151, -1.1408234503211], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.00789472614926, 0.45974095642143, -0.0124206621426], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.38590879969959, -0.32641747726398, 1.48914880429688], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.41095070751007, -1.82539297722501, -0.78081891008113], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.96331670309534, -0.56854579432995, 0.28448344151119], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.83543885559914, -0.89522570129861, 1.65467333524974], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.41824738771208, 1.8255916628098, 0.77806292415237], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.16539015521713, 0.44304764712647, -1.64394575834592], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.57966146343424, 0.88505407698324, -1.76812141179479], "properties": {}}], "@version": null}
| -193.969045
| -195.058179
| -195.091328
| -195.189765
| -195.215832
| -195.219516
| -195.221657
| -195.22148
| 0.000626
| 0.00075
| 0.000824
| 0.000513
|
265
|
12
Coordinates from ORCA-job frag_00265
C -0.93302945520521 0.62132201326368 -0.05428768736040
C 0.01183189002663 -0.13350919714770 0.91745224075412
C 1.20573797857115 0.30034687632775 0.03277334897230
C 0.07692146740339 -0.19504758382913 -0.90344144085304
N -0.07343315138832 -1.37786085963747 0.04349442138428
H -0.87421382056097 1.71239701486823 -0.08838793217126
H -1.96795322493268 0.27207008389373 -0.07923799864557
H -0.03814854952565 -0.19478929928553 2.00465328610410
H 1.44324213034603 1.36331073802619 0.00587161678162
H 2.08739337379281 -0.33474187197166 0.08639859952706
H 0.10504311431137 -0.32896427029276 -1.98476415733591
H -1.04349175283855 -1.70473364421534 0.01947570284271
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.93302945520521, 0.62132201326368, -0.0542876873604], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.01183189002663, -0.1335091971477, 0.91745224075412], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.20573797857115, 0.30034687632775, 0.0327733489723], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.07692146740339, -0.19504758382913, -0.90344144085304], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.07343315138832, -1.37786085963747, 0.04349442138428], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.87421382056097, 1.71239701486823, -0.08838793217126], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.96795322493268, 0.27207008389373, -0.07923799864557], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.03814854952565, -0.19478929928553, 2.0046532861041], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.44324213034603, 1.36331073802619, 0.00587161678162], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.08739337379281, -0.33474187197166, 0.08639859952706], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.10504311431137, -0.32896427029276, -1.98476415733591], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.04349175283855, -1.70473364421534, 0.01947570284271], "properties": {}}], "@version": null}
| -209.951598
| -211.083006
| -211.107652
| -211.217265
| -211.233162
| -211.24037
| -211.239521
| -211.24014
| 0.000844
| 0.000819
| 0.000585
| 0.001022
|
266
|
11
Coordinates from ORCA-job frag_00266
C -1.08683745019221 -0.21681238933621 -0.25493546065716
C -0.06711747914662 -0.26823419601177 0.90232433060568
C 1.08803415998644 -0.31124654735350 -0.12149487250577
C 0.06658431341788 0.76655002991348 -0.54795153772811
O 0.00025525649047 1.21686072434498 0.86791899587903
H -1.18429352703912 -1.09768961386197 -0.89074896559621
H -2.04065624506952 0.24771755808461 -0.01077656026366
H -0.14866325897014 -0.74395694254979 1.87756152282411
H 1.18416678687215 -1.19950819996254 -0.74728165994619
H 2.04180968456106 0.07008062425275 0.23845250032515
H 0.14681775908961 1.53613895247995 -1.31296829293686
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.08683745019221, -0.21681238933621, -0.25493546065716], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.06711747914662, -0.26823419601177, 0.90232433060568], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.08803415998644, -0.3112465473535, -0.12149487250577], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.06658431341788, 0.76655002991348, -0.54795153772811], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.00025525649047, 1.21686072434498, 0.86791899587903], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.18429352703912, -1.09768961386197, -0.89074896559621], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.04065624506952, 0.24771755808461, -0.01077656026366], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.14866325897014, -0.74395694254979, 1.87756152282411], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.18416678687215, -1.19950819996254, -0.74728165994619], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.04180968456106, 0.07008062425275, 0.23845250032515], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.14681775908961, 1.53613895247995, -1.31296829293686], "properties": {}}], "@version": null}
| -229.785275
| -230.944958
| -230.963195
| -231.088748
| -231.093262
| -231.101093
| -231.101272
| -231.101216
| 0.000678
| 0.000684
| 0.000772
| 0.000738
|
267
|
12
Coordinates from ORCA-job frag_00267
C 1.13608738501978 -0.40263005763281 -0.03613169249290
C -0.11095709778863 0.05035507379277 -0.82279490290289
C -0.19193126116735 1.16471025520441 0.23768350949075
N 0.14486150771997 -0.06812703838846 1.09517435747347
C -0.88848270701117 -0.78858332685898 0.20951207090926
H 2.01572458172203 0.24248741355515 -0.04438349566341
H 1.41460315900831 -1.45691087352102 -0.07153810117127
H -0.25860239127842 0.11818872501171 -1.90554113836641
H 0.59008865780002 1.92585568815558 0.24908225445519
H -1.16904686546417 1.59420398492610 0.46339882251651
H -1.91887901116333 -0.50669387808007 0.43192925142006
H -0.76346595739705 -1.87265596616440 0.19370906433165
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.13608738501978, -0.40263005763281, -0.0361316924929], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.11095709778863, 0.05035507379277, -0.82279490290289], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.19193126116735, 1.16471025520441, 0.23768350949075], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.14486150771997, -0.06812703838846, 1.09517435747347], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.88848270701117, -0.78858332685898, 0.20951207090926], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.01572458172203, 0.24248741355515, -0.04438349566341], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.41460315900831, -1.45691087352102, -0.07153810117127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.25860239127842, 0.11818872501171, -1.90554113836641], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.59008865780002, 1.92585568815558, 0.24908225445519], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.16904686546417, 1.5942039849261, 0.46339882251651], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.91887901116333, -0.50669387808007, 0.43192925142006], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.76346595739705, -1.8726559661644, 0.19370906433165], "properties": {}}], "@version": null}
| -209.938506
| -211.072046
| -211.095376
| -211.206068
| -211.222008
| -211.227324
| -211.226663
| -211.228639
| 0.000751
| 0.000921
| 0.000805
| 0.000592
|
268
|
9
Coordinates from ORCA-job frag_00268
C -1.10459978484313 -0.65324815713497 0.07905214968371
C -0.89630702259918 0.82700756688234 -0.06631381436636
C 0.18479961410885 0.11142034979377 -0.02600520431669
C 1.63973972464480 0.07531283152266 -0.03746892567596
O 2.29705044698690 -0.93277742118670 0.07416841675584
H -1.45932063900858 -1.22836736879419 -0.77318759655242
H -1.41157921618031 -1.05647997721305 1.04205718458075
H -1.37004571707214 1.79117777987196 -0.13346779431303
H 2.12016259396280 1.06585439625818 -0.15893441579585
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.10459978484313, -0.65324815713497, 0.07905214968371], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.89630702259918, 0.82700756688234, -0.06631381436636], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.18479961410885, 0.11142034979377, -0.02600520431669], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.6397397246448, 0.07531283152266, -0.03746892567596], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [2.2970504469869, -0.9327774211867, 0.07416841675584], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.45932063900858, -1.22836736879419, -0.77318759655242], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.41157921618031, -1.05647997721305, 1.04205718458075], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.37004571707214, 1.79117777987196, -0.13346779431303], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.1201625939628, 1.06585439625818, -0.15893441579585], "properties": {}}], "@version": null}
| -228.631449
| -229.749039
| -229.756328
| -229.897192
| -229.881058
| -229.888156
| -229.888619
| -229.888984
| 0.000665
| 0.000568
| 0.000766
| 0.000634
|
269
|
9
Coordinates from ORCA-job frag_00269
C -0.94293315381136 0.21414105999769 -0.13767894592708
C -0.05976680391618 -1.00302283943471 0.09710955178302
C 1.10752270559200 -0.33988038089213 0.16698089315463
C 0.42361907556574 0.97006783369027 -0.04905363471872
O 0.74457581071693 2.12032708882004 -0.12476462400434
H -1.65686013202365 0.45951495686268 0.65146045537822
H -1.44116603594638 0.27318501986239 -1.10812870978167
H -0.30944890097503 -2.05239439412615 0.18115115779073
H 2.13445743479794 -0.64193834478009 0.32282385632523
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.94293315381136, 0.21414105999769, -0.13767894592708], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.05976680391618, -1.00302283943471, 0.09710955178302], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.107522705592, -0.33988038089213, 0.16698089315463], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.42361907556574, 0.97006783369027, -0.04905363471872], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.74457581071693, 2.12032708882004, -0.12476462400434], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.65686013202365, 0.45951495686268, 0.65146045537822], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.44116603594638, 0.27318501986239, -1.10812870978167], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.30944890097503, -2.05239439412615, 0.18115115779073], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.13445743479794, -0.64193834478009, 0.32282385632523], "properties": {}}], "@version": null}
| -228.684206
| -229.796645
| -229.806691
| -229.944321
| -229.932385
| -229.941628
| -229.940522
| -229.940609
| 0.000542
| 0.000871
| 0.00056
| 0.00064
|
270
|
11
Coordinates from ORCA-job frag_00270
C -1.11187595405158 -0.02160072696797 -0.13999523269748
C -0.17144275278762 -1.17897903944552 0.02577167038764
C 1.08143120536787 -0.71183251249950 0.16521609198972
C 1.06122077450150 0.75270350710474 0.10289498611182
C -0.20419188132639 1.17196903071370 -0.07363367582947
H -1.65769868827624 -0.06952178704260 -1.09078185756354
H -1.87941252080537 0.00114287779920 0.64431695826257
H -0.48399844776789 -2.21328723119269 0.02999496030457
H 1.97338610621191 -1.30631337914656 0.30610055725147
H 1.93622471791159 1.38175895437058 0.19025373894874
H -0.54374255897777 2.19406030630663 -0.15993819716604
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.11187595405158, -0.02160072696797, -0.13999523269748], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.17144275278762, -1.17897903944552, 0.02577167038764], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.08143120536787, -0.7118325124995, 0.16521609198972], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.0612207745015, 0.75270350710474, 0.10289498611182], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.20419188132639, 1.1719690307137, -0.07363367582947], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.65769868827624, -0.0695217870426, -1.09078185756354], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.87941252080537, 0.0011428777992, 0.64431695826257], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.48399844776789, -2.21328723119269, 0.02999496030457], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.97338610621191, -1.30631337914656, 0.30610055725147], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.93622471791159, 1.38175895437058, 0.19025373894874], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.54374255897777, 2.19406030630663, -0.15993819716604], "properties": {}}], "@version": null}
| -192.857914
| -193.90514
| -193.9293
| -194.042118
| -194.048952
| -194.055255
| -194.056059
| -194.056185
| 0.00068
| 0.000562
| 0.000689
| 0.000764
|
271
|
10
Coordinates from ORCA-job frag_00271
C -0.02397627884418 1.18394650758164 0.00021627953063
C 1.18993799901585 0.30938509886563 0.00138023074246
C 0.76206171337701 -0.96233332163748 0.00008224870083
C -0.70318676669884 -0.90328606593011 -0.00191250656835
N -1.17767702959585 0.29065231946840 -0.00182966356315
H -0.07299364835195 1.84186132901304 0.87614279793114
H -0.07058945805689 1.84278526958932 -0.87515480639117
H 2.21031805293745 0.66498272529114 0.00302077454940
H 1.35789234318176 -1.86313314039859 0.00039010763390
H -1.35948692696436 -1.76786072184298 -0.00333546256568
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.02397627884418, 1.18394650758164, 0.00021627953063], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.18993799901585, 0.30938509886563, 0.00138023074246], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.76206171337701, -0.96233332163748, 8.224870083e-05], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.70318676669884, -0.90328606593011, -0.00191250656835], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.17767702959585, 0.2906523194684, -0.00182966356315], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.07299364835195, 1.84186132901304, 0.87614279793114], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.07058945805689, 1.84278526958932, -0.87515480639117], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.21031805293745, 0.66498272529114, 0.0030207745494], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.35789234318176, -1.86313314039859, 0.0003901076339], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.35948692696436, -1.76786072184298, -0.00333546256568], "properties": {}}], "@version": null}
| -208.864326
| -209.950704
| -209.967019
| -210.090604
| -210.086796
| -210.09425
| -210.094718
| -210.095332
| 0.000627
| 0.000599
| 0.00066
| 0.000617
|
272
|
13
Coordinates from ORCA-job frag_00272
C -1.03333488775756 0.70399489205955 0.02427516037785
C -0.86992422767814 -0.76945124112442 -0.47555804807930
C 0.48562133380160 -0.84282002050373 0.23425995291231
C 0.31711436237486 0.59247695180240 0.73626223066385
C 1.39258481797935 0.24895813326056 -0.24790698431290
H -1.87418679229033 0.81527002774891 0.70777917691320
H -1.10160771964222 1.48183112298018 -0.74068922459844
H -1.61430258877305 -1.43067653610845 -0.03376278840130
H -0.85642774642623 -0.93222729500744 -1.55679864039070
H 0.87436343002333 -1.70380640022363 0.76183086597618
H 0.55354029031838 1.00288850236920 1.70880837940364
H 1.32827086372996 0.60371017393481 -1.27301794148140
H 2.39848886434006 0.22985168881206 0.15431786101700
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.03333488775756, 0.70399489205955, 0.02427516037785], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.86992422767814, -0.76945124112442, -0.4755580480793], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.4856213338016, -0.84282002050373, 0.23425995291231], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.31711436237486, 0.5924769518024, 0.73626223066385], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.39258481797935, 0.24895813326056, -0.2479069843129], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.87418679229033, 0.81527002774891, 0.7077791769132], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.10160771964222, 1.48183112298018, -0.74068922459844], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.61430258877305, -1.43067653610845, -0.0337627884013], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.85642774642623, -0.93222729500744, -1.5567986403907], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.87436343002333, -1.70380640022363, 0.76183086597618], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.55354029031838, 1.0028885023692, 1.70880837940364], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.32827086372996, 0.60371017393481, -1.2730179414814], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.39848886434006, 0.22985168881206, 0.154317861017], "properties": {}}], "@version": null}
| -193.991161
| -195.076714
| -195.110017
| -195.211746
| -195.233293
| -195.238499
| -195.23824
| -195.238392
| 0.000506
| 0.000595
| 0.000527
| 0.000701
|
273
|
12
Coordinates from ORCA-job frag_00273
C -0.97132126306243 0.52265922076606 0.06422115577142
C -0.45557260006078 -0.76757805632501 -0.65510391409705
C 0.83019667123635 -0.67991657924390 0.17694178342958
C 0.32981653375894 0.55096022813947 0.87567120151573
N 1.49582931179186 0.60283972047845 0.00944385728835
H -1.85702588319607 0.32939772979486 0.66899518129936
H -1.15640357983002 1.40345957682494 -0.55568244709723
H -1.06405704592575 -1.63838640556557 -0.41049001169952
H -0.31935077003207 -0.72373878300397 -1.73945972782282
H 1.41500407103202 -1.50939260897141 0.55224965108075
H 0.44468322584429 0.86938691717973 1.90349213494356
H 1.30810132844366 1.04030903992635 -0.89017886461213
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.97132126306243, 0.52265922076606, 0.06422115577142], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.45557260006078, -0.76757805632501, -0.65510391409705], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.83019667123635, -0.6799165792439, 0.17694178342958], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.32981653375894, 0.55096022813947, 0.87567120151573], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.49582931179186, 0.60283972047845, 0.00944385728835], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.85702588319607, 0.32939772979486, 0.66899518129936], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.15640357983002, 1.40345957682494, -0.55568244709723], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.06405704592575, -1.63838640556557, -0.41049001169952], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.31935077003207, -0.72373878300397, -1.73945972782282], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.41500407103202, -1.50939260897141, 0.55224965108075], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.44468322584429, 0.86938691717973, 1.90349213494356], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.30810132844366, 1.04030903992635, -0.89017886461213], "properties": {}}], "@version": null}
| -209.98405
| -211.111143
| -211.136617
| -211.248254
| -211.259917
| -211.266171
| -211.26814
| -211.26621
| 0.000614
| 0.000623
| 0.000953
| 0.000874
|
274
|
11
Coordinates from ORCA-job frag_00274
C 1.00458929076346 0.31323846669491 0.06757025221333
C 0.21007732051088 -0.98283409669904 -0.31950517608873
C -1.08281344025513 -0.22886556371173 0.00904535709838
C -0.33674093319538 0.98343405086094 0.37904377321178
O -1.12146932124211 0.94168731147096 -0.81793531238047
H 1.63250708738922 0.16999000003961 0.94674807312044
H 1.58440488010160 0.78964286391090 -0.72285146072666
H 0.29530361856731 -1.32817218960712 -1.35056546954666
H 0.40898350864218 -1.81242697972148 0.35872639721443
H -2.03117276776076 -0.61337464323663 0.36069199623864
H -0.56366924352127 1.76778077999868 1.08893156964553
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.00458929076346, 0.31323846669491, 0.06757025221333], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.21007732051088, -0.98283409669904, -0.31950517608873], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.08281344025513, -0.22886556371173, 0.00904535709838], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.33674093319538, 0.98343405086094, 0.37904377321178], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-1.12146932124211, 0.94168731147096, -0.81793531238047], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.63250708738922, 0.16999000003961, 0.94674807312044], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.5844048801016, 0.7896428639109, -0.72285146072666], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.29530361856731, -1.32817218960712, -1.35056546954666], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.40898350864218, -1.81242697972148, 0.35872639721443], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.03117276776076, -0.61337464323663, 0.36069199623864], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.56366924352127, 1.76778077999868, 1.08893156964553], "properties": {}}], "@version": null}
| -229.819527
| -230.975791
| -230.994522
| -231.121842
| -231.125297
| -231.131352
| -231.132414
| -231.132076
| 0.000756
| 0.000647
| 0.000819
| 0.000649
|
275
|
12
Coordinates from ORCA-job frag_00275
C -0.79300297269636 -0.43322224902317 0.79084842654996
C -0.86676298751256 0.72703299328987 -0.23081829616640
C 0.30639841565319 0.05630208890417 -0.93410860778479
N 0.29223197816952 -1.13201662805441 0.01404727855745
C 1.42304256888364 -0.19148770231814 -0.00877714141940
H -0.49520800492174 -0.17590476934960 1.81089170733962
H -1.68730304028554 -1.05289897046698 0.82197556105323
H -1.78451145109474 0.69870790207173 -0.81606663093487
H -0.70736479488499 1.74486534547432 0.13251120874342
H 0.40702383979859 -0.07956238541374 -2.00457074583463
H 2.32595123463318 -0.62656463850725 -0.42002057621105
H 1.57960521425783 0.46474901339321 0.84388781610745
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.79300297269636, -0.43322224902317, 0.79084842654996], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.86676298751256, 0.72703299328987, -0.2308182961664], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.30639841565319, 0.05630208890417, -0.93410860778479], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.29223197816952, -1.13201662805441, 0.01404727855745], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.42304256888364, -0.19148770231814, -0.0087771414194], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.49520800492174, -0.1759047693496, 1.81089170733962], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.68730304028554, -1.05289897046698, 0.82197556105323], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.78451145109474, 0.69870790207173, -0.81606663093487], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.70736479488499, 1.74486534547432, 0.13251120874342], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.40702383979859, -0.07956238541374, -2.00457074583463], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.32595123463318, -0.62656463850725, -0.42002057621105], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.57960521425783, 0.46474901339321, 0.84388781610745], "properties": {}}], "@version": null}
| -209.976827
| -211.103611
| -211.12819
| -211.241506
| -211.254045
| -211.260029
| -211.259501
| -211.260807
| 0.000847
| 0.000941
| 0.000818
| 0.00073
|
276
|
13
Coordinates from ORCA-job frag_00276
C 0.11092654230048 -1.10657922578336 -0.16746173143016
C -1.21121736552230 -0.32431318046313 0.04266174608493
C -0.77247693918091 1.11752558431121 -0.03421030716827
C 0.55036771507179 1.24238336232035 0.00345537105327
C 1.24487989975173 -0.09154588705818 0.12045171724370
H 0.17797068878091 -1.99731057612968 0.45700853718333
H 0.17462978021297 -1.43526215105144 -1.20651484548250
H -1.96864635539555 -0.57684167384865 -0.70396542837894
H -1.66313185928083 -0.53811521933151 1.01932992379625
H -1.47189747336030 1.94335217638182 -0.08055195102178
H 1.08368633677167 2.18512917110316 -0.00567966012176
H 1.66111042430024 -0.21882018955230 1.12724739663508
H 2.08389860555011 -0.19960219089829 -0.57177076839315
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.11092654230048, -1.10657922578336, -0.16746173143016], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.2112173655223, -0.32431318046313, 0.04266174608493], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.77247693918091, 1.11752558431121, -0.03421030716827], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.55036771507179, 1.24238336232035, 0.00345537105327], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.24487989975173, -0.09154588705818, 0.1204517172437], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.17797068878091, -1.99731057612968, 0.45700853718333], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.17462978021297, -1.43526215105144, -1.2065148454825], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.96864635539555, -0.57684167384865, -0.70396542837894], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.66313185928083, -0.53811521933151, 1.01932992379625], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.4718974733603, 1.94335217638182, -0.08055195102178], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.08368633677167, 2.18512917110316, -0.00567966012176], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.66111042430024, -0.2188201895523, 1.12724739663508], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.08389860555011, -0.19960219089829, -0.57177076839315], "properties": {}}], "@version": null}
| -194.043383
| -195.118546
| -195.151159
| -195.260632
| -195.280269
| -195.282503
| -195.28386
| -195.283569
| 0.00088
| 0.000525
| 0.000656
| 0.000692
|
277
|
12
Coordinates from ORCA-job frag_00277
C -0.92421325929387 -0.61206426283392 0.19157395693752
C 0.51024599810642 -0.98766772567313 -0.25137759094353
C 1.23347121518525 0.33643752420095 -0.11538124163306
C 0.32695079169194 1.31140193947994 -0.02218570673723
N -0.99466227411418 0.84198723266909 -0.06605407919741
H -1.05282385358635 -0.82448986400816 1.26116257486803
H -1.69931539805739 -1.14409910514651 -0.35885304482999
H 0.92883036277760 -1.79227637975978 0.35498455972270
H 0.52296647418319 -1.33211449290306 -1.29350228417137
H 2.29746203302260 0.47820607729877 -0.22457388395289
H 0.50789236172511 2.37715779948417 0.01892806413550
H -1.65680445164032 1.34772125719164 0.50517867580170
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.92421325929387, -0.61206426283392, 0.19157395693752], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.51024599810642, -0.98766772567313, -0.25137759094353], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.23347121518525, 0.33643752420095, -0.11538124163306], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.32695079169194, 1.31140193947994, -0.02218570673723], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.99466227411418, 0.84198723266909, -0.06605407919741], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.05282385358635, -0.82448986400816, 1.26116257486803], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.69931539805739, -1.14409910514651, -0.35885304482999], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9288303627776, -1.79227637975978, 0.3549845597227], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.52296647418319, -1.33211449290306, -1.29350228417137], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.2974620330226, 0.47820607729877, -0.22457388395289], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.50789236172511, 2.37715779948417, 0.0189280641355], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.65680445164032, 1.34772125719164, 0.5051786758017], "properties": {}}], "@version": null}
| -210.036723
| -211.154851
| -211.17955
| -211.299172
| -211.308486
| -211.31397
| -211.313406
| -211.313894
| 0.000709
| 0.000698
| 0.001056
| 0.000723
|
278
|
11
Coordinates from ORCA-job frag_00278
C -1.05626483863331 0.49983054392844 0.16519200017840
C -0.41895499909789 -0.84895968903180 -0.23870527294332
C 1.05197148958416 -0.53457145267897 -0.08925508527546
C 1.18800682157968 0.76703455758122 0.13338049860394
O 0.02285382895421 1.47384163018489 0.21005509416572
H -1.49958648029779 0.45658303118227 1.16300341517297
H -1.80195825857182 0.86634745632141 -0.53814962852989
H -0.67162989245527 -1.13553427135828 -1.26544774825553
H -0.75354206619164 -1.66205709488333 0.40868416377702
H 1.85675249359682 -1.24236378900637 -0.20391699868493
H 2.08225190153286 1.36004907776051 0.25525956179109
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.05626483863331, 0.49983054392844, 0.1651920001784], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.41895499909789, -0.8489596890318, -0.23870527294332], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.05197148958416, -0.53457145267897, -0.08925508527546], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.18800682157968, 0.76703455758122, 0.13338049860394], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.02285382895421, 1.47384163018489, 0.21005509416572], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.49958648029779, 0.45658303118227, 1.16300341517297], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.80195825857182, 0.86634745632141, -0.53814962852989], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.67162989245527, -1.13553427135828, -1.26544774825553], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.75354206619164, -1.66205709488333, 0.40868416377702], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.85675249359682, -1.24236378900637, -0.20391699868493], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.08225190153286, 1.36004907776051, 0.25525956179109], "properties": {}}], "@version": null}
| -229.872315
| -231.016777
| -231.038551
| -231.170616
| -231.16925
| -231.176406
| -231.171794
| -231.178068
| 0.000753
| 0.000802
| 0.000628
| 0.000849
|
279
|
12
Coordinates from ORCA-job frag_00279
C 1.25024531721283 0.27680057096962 0.21148416266413
C 0.34891412712497 -0.86794544975410 -0.31609665778175
C -1.07951760813548 -0.32753740236853 -0.09264233600258
C -0.81183430888345 1.13087390323656 0.18988415693569
N 0.39828594048030 1.46794703450303 0.35348602671702
H 1.68278881061471 0.04963032987124 1.19079453347657
H 2.08412551865960 0.50776336100228 -0.45343877045260
H 0.52794615855926 -1.81069902767012 0.19935657192864
H 0.52804954908350 -1.03890474277600 -1.37866649989991
H -1.58068377417287 -0.78625556085322 0.76668867762624
H -1.74146041691788 -0.47051633578923 -0.94972600104557
H -1.60675931362549 1.86884331962846 0.27897613583412
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.25024531721283, 0.27680057096962, 0.21148416266413], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.34891412712497, -0.8679454497541, -0.31609665778175], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.07951760813548, -0.32753740236853, -0.09264233600258], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.81183430888345, 1.13087390323656, 0.18988415693569], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.3982859404803, 1.46794703450303, 0.35348602671702], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.68278881061471, 0.04963032987124, 1.19079453347657], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.0841255186596, 0.50776336100228, -0.4534387704526], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.52794615855926, -1.81069902767012, 0.19935657192864], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.5280495490835, -1.038904742776, -1.37866649989991], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.58068377417287, -0.78625556085322, 0.76668867762624], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.74146041691788, -0.47051633578923, -0.94972600104557], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.60675931362549, 1.86884331962846, 0.27897613583412], "properties": {}}], "@version": null}
| -210.049522
| -211.163768
| -211.18858
| -211.308947
| -211.316359
| -211.32305
| -211.325755
| -211.322952
| 0.000816
| 0.000734
| 0.000733
| 0.000732
|
280
|
15
Coordinates from ORCA-job frag_00280
C 1.21985099352380 0.11370324966928 -0.39138672274490
C 0.41302993161662 1.15630440042138 0.38637945520698
C -1.04906457354216 0.74628379362183 0.13812503738497
C -1.02857419076380 -0.79986561172535 0.00328670489218
C 0.46370246566143 -1.20090541604971 -0.13645885365709
H 1.20224695248823 0.35966881626802 -1.45843581691328
H 2.26602285243912 0.06651114455808 -0.08172926351823
H 0.62627098248575 2.18013659789759 0.07202307186637
H 0.65129290368850 1.08361983111280 1.45279368063668
H -1.40435060183126 1.19777827732514 -0.79136961612166
H -1.71831796478060 1.08787385208288 0.92898371332863
H -1.47857699869866 -1.28104386801629 0.87278198420953
H -1.60965226107447 -1.12183708181459 -0.86247350227487
H 0.81949249099343 -1.65214133741864 0.79335549883563
H 0.62672701779408 -1.93618664793242 -0.92597537113093
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2198509935238, 0.11370324966928, -0.3913867227449], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.41302993161662, 1.15630440042138, 0.38637945520698], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.04906457354216, 0.74628379362183, 0.13812503738497], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.0285741907638, -0.79986561172535, 0.00328670489218], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.46370246566143, -1.20090541604971, -0.13645885365709], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.20224695248823, 0.35966881626802, -1.45843581691328], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.26602285243912, 0.06651114455808, -0.08172926351823], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.62627098248575, 2.18013659789759, 0.07202307186637], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.6512929036885, 1.0836198311128, 1.45279368063668], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.40435060183126, 1.19777827732514, -0.79136961612166], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.7183179647806, 1.08787385208288, 0.92898371332863], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.47857699869866, -1.28104386801629, 0.87278198420953], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.60965226107447, -1.12183708181459, -0.86247350227487], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.81949249099343, -1.65214133741864, 0.79335549883563], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.62672701779408, -1.93618664793242, -0.92597537113093], "properties": {}}], "@version": null}
| -195.228888
| -196.337352
| -196.377739
| -196.483198
| -196.510236
| -196.517565
| -196.515529
| -196.516276
| 0.000638
| 0.00075
| 0.000623
| 0.000687
|
281
|
14
Coordinates from ORCA-job frag_00281
C 1.27129463000002 -0.10932792521508 -0.31069502553635
C 0.41633068437575 1.10475310477951 0.13384041381252
C -1.03089845134096 0.55441519104730 0.20282971998500
C -0.89878565523629 -0.93845196800637 -0.20016028132386
N 0.50395504721518 -1.31841291940429 0.00759931511078
H 1.43421616470651 -0.07696204787738 -1.39234279785111
H 2.25112933229006 -0.14470404999852 0.16646777000895
H 0.51073801692813 1.94152840948578 -0.56019321335532
H 0.73695445289740 1.46636658596459 1.11253918202639
H -1.71170872868130 1.09046197910460 -0.45983187274279
H -1.43110453945278 0.64971802943933 1.21421086084033
H -1.55856392742715 -1.59873643676322 0.36254287382005
H -1.13906668076284 -1.06514258967421 -1.26048965046240
H 0.64540965448829 -1.55570536288205 0.98358270566780
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.27129463000002, -0.10932792521508, -0.31069502553635], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.41633068437575, 1.10475310477951, 0.13384041381252], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.03089845134096, 0.5544151910473, 0.202829719985], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.89878565523629, -0.93845196800637, -0.20016028132386], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.50395504721518, -1.31841291940429, 0.00759931511078], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.43421616470651, -0.07696204787738, -1.39234279785111], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.25112933229006, -0.14470404999852, 0.16646777000895], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.51073801692813, 1.94152840948578, -0.56019321335532], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7369544528974, 1.46636658596459, 1.11253918202639], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.7117087286813, 1.0904619791046, -0.45983187274279], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.43110453945278, 0.64971802943933, 1.21421086084033], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.55856392742715, -1.59873643676322, 0.36254287382005], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.13906668076284, -1.06514258967421, -1.2604896504624], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.64540965448829, -1.55570536288205, 0.9835827056678], "properties": {}}], "@version": null}
| -211.219366
| -212.367364
| -212.400438
| -212.516505
| -212.535149
| -212.541845
| -212.541964
| -212.541915
| 0.00054
| 0.000654
| 0.000589
| 0.001012
|
282
|
13
Coordinates from ORCA-job frag_00282
C 1.26413023301954 -0.39868951013523 -0.27696233709904
C 0.58127733939013 0.86894703986683 0.25038289530537
C -0.89426278262537 0.60642460409546 -0.08005673044600
C -0.99596800389937 -0.90447295088928 0.11824523581963
O 0.27684170049848 -1.43887289587505 -0.25761226354436
H 1.61585343783899 -0.26704685208440 -1.30640050944856
H 2.11555359511437 -0.70655026656913 0.33530267849398
H 0.97243108425778 1.77410116639083 -0.21459548691665
H 0.72257860644420 0.96149488851609 1.33001554375745
H -1.11004479968544 0.87243379573617 -1.11748731018829
H -1.58179186045327 1.16049928689514 0.55895276530868
H -1.20756035740008 -1.15582535535065 1.16565708024712
H -1.75903819249997 -1.37254295059677 -0.50554156128931
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.26413023301954, -0.39868951013523, -0.27696233709904], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.58127733939013, 0.86894703986683, 0.25038289530537], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.89426278262537, 0.60642460409546, -0.080056730446], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.99596800389937, -0.90447295088928, 0.11824523581963], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.27684170049848, -1.43887289587505, -0.25761226354436], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.61585343783899, -0.2670468520844, -1.30640050944856], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.11555359511437, -0.70655026656913, 0.33530267849398], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.97243108425778, 1.77410116639083, -0.21459548691665], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7225786064442, 0.96149488851609, 1.33001554375745], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.11004479968544, 0.87243379573617, -1.11748731018829], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.58179186045327, 1.16049928689514, 0.55895276530868], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.20756035740008, -1.15582535535065, 1.16565708024712], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.75903819249997, -1.37254295059677, -0.50554156128931], "properties": {}}], "@version": null}
| -231.05888
| -232.231614
| -232.259371
| -232.390966
| -232.400732
| -232.406649
| -232.406295
| -232.406376
| 0.000929
| 0.000563
| 0.000662
| 0.000663
|
283
|
10
Coordinates from ORCA-job frag_00283
C 0.39029744976051 0.68553846754307 0.01065282944475
C -1.00271271820975 0.11408712888984 0.29416154397308
N -0.91179444661799 -1.29711223208134 -0.17832062191697
N 0.26916528346002 -1.59684805104588 -0.39400145202803
N 1.14488522579911 -0.56978684974245 -0.09510640363535
H 0.42272362255558 1.26016700188791 -0.92143158426936
H 0.77155422509987 1.30331703273846 0.82157441696528
H -1.24035557152166 0.09395613115188 1.36156551415864
H -1.81608174786075 0.61448041602690 -0.22657331830596
H 1.97231867753505 -0.60789904536840 -0.67262092438607
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.39029744976051, 0.68553846754307, 0.01065282944475], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.00271271820975, 0.11408712888984, 0.29416154397308], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.91179444661799, -1.29711223208134, -0.17832062191697], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.26916528346002, -1.59684805104588, -0.39400145202803], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.14488522579911, -0.56978684974245, -0.09510640363535], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.42272362255558, 1.26016700188791, -0.92143158426936], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.77155422509987, 1.30331703273846, 0.82157441696528], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.24035557152166, 0.09395613115188, 1.36156551415864], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.81608174786075, 0.6144804160269, -0.22657331830596], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.97231867753505, -0.6078990453684, -0.67262092438607], "properties": {}}], "@version": null}
| -242.004461
| -243.215674
| -243.220779
| -243.360634
| -243.343256
| -243.3538
| -243.356046
| -243.353312
| 0.000731
| 0.000958
| 0.000712
| 0.000685
|
284
|
11
Coordinates from ORCA-job frag_00284
C 0.50415281037614 -0.79325304241056 0.08635578461336
C -1.03438664486120 -0.64977007446100 0.24112000731026
N -0.89151814176274 0.71725225938459 -0.27800472016512
C 0.48978334142963 0.70421366580915 -0.26537314360682
N 1.30239223873654 1.65526614892088 -0.44148523007577
H 0.82901228402660 -1.44573035399127 -0.72224367329763
H 1.04701204305833 -1.03749827388841 0.99790078662766
H -1.64912158570037 -1.29852426932229 -0.38357367784649
H -1.37868877386062 -0.70780800463286 1.27724794571581
H -1.48487402838802 1.51892623072463 -0.12463212028054
H 2.26623645694571 1.33702571386715 -0.38721195899472
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.50415281037614, -0.79325304241056, 0.08635578461336], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.0343866448612, -0.649770074461, 0.24112000731026], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.89151814176274, 0.71725225938459, -0.27800472016512], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.48978334142963, 0.70421366580915, -0.26537314360682], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.30239223873654, 1.65526614892088, -0.44148523007577], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.8290122840266, -1.44573035399127, -0.72224367329763], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.04701204305833, -1.03749827388841, 0.99790078662766], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.64912158570037, -1.29852426932229, -0.38357367784649], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.37868877386062, -0.70780800463286, 1.27724794571581], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.48487402838802, 1.51892623072463, -0.12463212028054], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.26623645694571, 1.33702571386715, -0.38721195899472], "properties": {}}], "@version": null}
| -226.035236
| -227.195137
| -227.211182
| -227.341088
| -227.33759
| -227.346215
| -227.34778
| -227.345815
| 0.000639
| 0.000722
| 0.000658
| 0.000672
|
285
|
10
Coordinates from ORCA-job frag_00285
C 0.90899374402059 0.35761786698679 0.07674307731428
C 0.11606924517975 -0.97310860032291 -0.02224353049659
N -1.10306575646446 -0.15898163961859 -0.09231938849705
C -0.46614561302951 1.05380785054562 -0.00402575315579
O -0.86021998369815 2.18838418378294 0.00603844331306
H 1.43308932358713 0.52695505290061 1.01597716118354
H 1.56773120619781 0.58142117500778 -0.76035062473934
H 0.17475265083153 -1.61217263693352 0.86055000198049
H 0.30959077352599 -1.56382811343658 -0.91937946026878
H -2.08079559015069 -0.39999513891214 -0.16098992663382
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.90899374402059, 0.35761786698679, 0.07674307731428], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.11606924517975, -0.97310860032291, -0.02224353049659], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.10306575646446, -0.15898163961859, -0.09231938849705], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.46614561302951, 1.05380785054562, -0.00402575315579], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.86021998369815, 2.18838418378294, 0.00603844331306], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.43308932358713, 0.52695505290061, 1.01597716118354], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.56773120619781, 0.58142117500778, -0.76035062473934], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.17475265083153, -1.61217263693352, 0.86055000198049], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.30959077352599, -1.56382811343658, -0.91937946026878], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.08079559015069, -0.39999513891214, -0.16098992663382], "properties": {}}], "@version": null}
| -245.900297
| -247.087643
| -247.098404
| -247.241569
| -247.231488
| -247.239714
| -247.240123
| -247.239282
| 0.000752
| 0.000836
| 0.000877
| 0.000956
|
286
|
11
Coordinates from ORCA-job frag_00286
C -1.03130339779871 0.54218192031940 0.12095792623563
C -0.41815664285908 -0.84723395293735 -0.18705268634090
N 0.98964658744311 -0.60596259256873 0.17200411687159
C 1.15404025871160 0.77072414399816 0.15407731565886
N 0.10235784356925 1.48604253419170 0.13205632349585
H -1.50810176863136 0.55540368252474 1.10646334333937
H -1.77982761182655 0.84848981245920 -0.60949216277981
H -0.52097531767006 -1.10717080560363 -1.24733259569390
H -0.84839076261239 -1.65136552016112 0.40838371060355
H 1.70449256661429 -1.17577334910270 -0.25414434345897
H 2.15611824505991 1.18466412688032 0.20397905206873
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.03130339779871, 0.5421819203194, 0.12095792623563], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.41815664285908, -0.84723395293735, -0.1870526863409], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.98964658744311, -0.60596259256873, 0.17200411687159], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.1540402587116, 0.77072414399816, 0.15407731565886], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.10235784356925, 1.4860425341917, 0.13205632349585], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.50810176863136, 0.55540368252474, 1.10646334333937], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.77982761182655, 0.8484898124592, -0.60949216277981], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.52097531767006, -1.10717080560363, -1.2473325956939], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.84839076261239, -1.65136552016112, 0.40838371060355], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.70449256661429, -1.1757733491027, -0.25414434345897], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.15611824505991, 1.18466412688032, 0.20397905206873], "properties": {}}], "@version": null}
| -226.053137
| -227.209455
| -227.226679
| -227.356818
| -227.356615
| -227.363267
| -227.362878
| -227.365775
| 0.000578
| 0.000559
| 0.000593
| 0.000497
|
287
|
13
Coordinates from ORCA-job frag_00287
C 1.02333729252729 -0.33828091105853 0.25179388714676
C -0.27971910555474 -1.15163168215204 0.28572373303215
N -1.32366769993239 -0.11916827728582 0.31039737901683
N -0.82477424069774 0.83683745713151 -0.69932741267117
C 0.57936598795451 1.03890473818600 -0.29095504957107
H 1.45028135538293 -0.23486033794706 1.24901757114548
H 1.77036311213054 -0.81506060702106 -0.38164469985654
H -0.36889153766735 -1.78338098064710 1.16997440883290
H -0.34716315625078 -1.78507162606499 -0.60824889322556
H -2.17501999717875 -0.50481532525830 -0.09023335712081
H -1.34287739741845 1.69516220909263 -0.53567820522681
H 1.15865477781281 1.36438323868418 -1.15518776831957
H 0.68021060889213 1.79708210434058 0.49436840681742
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.02333729252729, -0.33828091105853, 0.25179388714676], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.27971910555474, -1.15163168215204, 0.28572373303215], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.32366769993239, -0.11916827728582, 0.31039737901683], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.82477424069774, 0.83683745713151, -0.69932741267117], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.57936598795451, 1.038904738186, -0.29095504957107], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.45028135538293, -0.23486033794706, 1.24901757114548], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.77036311213054, -0.81506060702106, -0.38164469985654], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.36889153766735, -1.7833809806471, 1.1699744088329], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.34716315625078, -1.78507162606499, -0.60824889322556], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.17501999717875, -0.5048153252583, -0.09023335712081], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.34287739741845, 1.69516220909263, -0.53567820522681], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.15865477781281, 1.36438323868418, -1.15518776831957], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.68021060889213, 1.79708210434058, 0.49436840681742], "properties": {}}], "@version": null}
| -227.182445
| -228.373092
| -228.397902
| -228.524726
| -228.535095
| -228.54151
| -228.540374
| -228.540517
| 0.000843
| 0.000699
| 0.000549
| 0.000774
|
288
|
12
Coordinates from ORCA-job frag_00288
C 1.03935225427049 -0.04536621669394 0.20601939913885
C -0.08799065207162 -1.03581722327071 -0.20799611706926
N -1.31195090729155 -0.21378866852856 -0.27656665702618
N -1.02226696997355 1.02336356454389 0.39420580707781
N 0.38543093474128 1.27348048763339 0.27918082369360
H 1.86956556447791 -0.01914742319159 -0.50065553086947
H 1.44019962401163 -0.31155613428786 1.18607979561851
H -0.20856756406476 -1.81857641077364 0.54354212857309
H 0.09785473701862 -1.51921586026405 -1.16812433435726
H -1.50867310794591 0.03372180398360 -1.23958197095083
H -1.20274969537346 0.86294258021771 1.38048016165456
H 0.50979578220091 1.77005950063176 -0.59648350548343
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.03935225427049, -0.04536621669394, 0.20601939913885], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.08799065207162, -1.03581722327071, -0.20799611706926], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.31195090729155, -0.21378866852856, -0.27656665702618], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.02226696997355, 1.02336356454389, 0.39420580707781], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.38543093474128, 1.27348048763339, 0.2791808236936], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.86956556447791, -0.01914742319159, -0.50065553086947], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.44019962401163, -0.31155613428786, 1.18607979561851], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.20856756406476, -1.81857641077364, 0.54354212857309], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.09785473701862, -1.51921586026405, -1.16812433435726], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.50867310794591, 0.0337218039836, -1.23958197095083], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.20274969537346, 0.86294258021771, 1.38048016165456], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.50979578220091, 1.77005950063176, -0.59648350548343], "properties": {}}], "@version": null}
| -243.163111
| -244.398203
| -244.41482
| -244.551018
| -244.549419
| -244.556715
| -244.556922
| -244.557817
| 0.000636
| 0.000813
| 0.000661
| 0.000689
|
289
|
11
Coordinates from ORCA-job frag_00289
C -1.03027643418320 0.05945310979125 -0.33582326458801
C 0.24196370414136 0.86652396386042 0.03512975873920
N 1.28830187843683 -0.15952631083095 0.15773741429593
N 0.63283126153848 -1.36271091931134 0.44562107259869
O -0.62632056558199 -1.31336745330403 -0.30436319281477
H -1.84059885337257 0.23933174625016 0.37866475894895
H -1.39152867618475 0.27421662620394 -1.34263495813485
H 0.52137375227719 1.60627383986434 -0.71460925243828
H 0.11270361121367 1.37938593020102 0.99000081552627
H 1.76020593603543 -0.29338977642831 -0.72946429732174
H 0.33114438567955 -1.29609075629649 1.41974114518861
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.0302764341832, 0.05945310979125, -0.33582326458801], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.24196370414136, 0.86652396386042, 0.0351297587392], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.28830187843683, -0.15952631083095, 0.15773741429593], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.63283126153848, -1.36271091931134, 0.44562107259869], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.62632056558199, -1.31336745330403, -0.30436319281477], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.84059885337257, 0.23933174625016, 0.37866475894895], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.39152867618475, 0.27421662620394, -1.34263495813485], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.52137375227719, 1.60627383986434, -0.71460925243828], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.11270361121367, 1.37938593020102, 0.99000081552627], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.76020593603543, -0.29338977642831, -0.72946429732174], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.33114438567955, -1.29609075629649, 1.41974114518861], "properties": {}}], "@version": null}
| -262.97698
| -264.246237
| -264.254456
| -264.406479
| -264.391674
| -264.401621
| -264.401406
| -264.401778
| 0.00064
| 0.000702
| 0.000695
| 0.000649
|
290
|
10
Coordinates from ORCA-job frag_00290
C -0.21037341126490 0.73540549227225 -0.05877462498824
C -1.17202536666213 -0.41181606017720 0.27967922218868
O -0.06853711376794 -1.36659255419747 0.19795895433234
C 0.83283794360593 -0.37426010389863 -0.10896058617497
N 2.05144969093547 -0.55976680826091 -0.31768674319296
H -0.04959605891952 1.47293048439805 0.72612055202472
H -0.38270468387853 1.24007685256685 -1.00824263596893
H -1.60175268743260 -0.40546192107502 1.28065378176979
H -1.93418472120811 -0.63958299750957 -0.46416344388962
H 2.53488640859233 0.30896761588166 -0.52658447610080
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.2103734112649, 0.73540549227225, -0.05877462498824], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.17202536666213, -0.4118160601772, 0.27967922218868], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.06853711376794, -1.36659255419747, 0.19795895433234], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.83283794360593, -0.37426010389863, -0.10896058617497], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [2.05144969093547, -0.55976680826091, -0.31768674319296], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.04959605891952, 1.47293048439805, 0.72612055202472], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.38270468387853, 1.24007685256685, -1.00824263596893], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.6017526874326, -0.40546192107502, 1.28065378176979], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.93418472120811, -0.63958299750957, -0.46416344388962], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.53488640859233, 0.30896761588166, -0.5265844761008], "properties": {}}], "@version": null}
| -245.872081
| -247.059834
| -247.069587
| -247.21462
| -247.203198
| -247.21154
| -247.21092
| -247.212381
| 0.000744
| 0.000562
| 0.00072
| 0.000815
|
291
|
9
Coordinates from ORCA-job frag_00291
C -0.54208756914966 -0.52487165746938 0.16688033354450
C -0.24559383036268 0.96028674759765 -0.06104008966962
O 1.16914982557309 0.64317423992616 -0.30174775365344
C 0.94847930498206 -0.69917881167102 -0.10839689710985
O 1.73827702849485 -1.58210370315981 -0.16275317614939
H -0.84206084158354 -0.81424163043051 1.17239889385404
H -1.18597642868974 -1.01087586983648 -0.56319236191286
H -0.68966271402280 1.41391479970727 -0.94507044312599
H -0.35052477524160 1.61389588533611 0.80282149422262
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.54208756914966, -0.52487165746938, 0.1668803335445], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.24559383036268, 0.96028674759765, -0.06104008966962], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.16914982557309, 0.64317423992616, -0.30174775365344], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.94847930498206, -0.69917881167102, -0.10839689710985], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.73827702849485, -1.58210370315981, -0.16275317614939], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.84206084158354, -0.81424163043051, 1.17239889385404], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.18597642868974, -1.01087586983648, -0.56319236191286], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6896627140228, 1.41391479970727, -0.94507044312599], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.3505247752416, 1.61389588533611, 0.80282149422262], "properties": {}}], "@version": null}
| -265.737899
| -266.953272
| -266.957634
| -267.115889
| -267.097123
| -267.105059
| -267.106734
| -267.106248
| 0.000644
| 0.000749
| 0.000712
| 0.000797
|
292
|
10
Coordinates from ORCA-job frag_00292
C -0.66082216858783 0.73305861400652 -0.00175570340803
C -0.57262986194747 -0.80975747588244 0.02427993235521
O 0.85704922958343 -1.07195878436914 0.05730922613010
C 1.44941265270909 0.14498705785463 -0.02795629722680
N 0.74043199832043 1.18829184118727 -0.07318683523995
H -1.13069997004042 1.14236033599684 0.89497637712811
H -1.21560621339643 1.10812285499745 -0.86291437823158
H -0.98038437291675 -1.28527226705391 -0.86847497455286
H -1.01885056549188 -1.26637223192641 0.90698791667329
H 2.53199927176782 0.11644005518917 -0.04926526362749
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.66082216858783, 0.73305861400652, -0.00175570340803], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.57262986194747, -0.80975747588244, 0.02427993235521], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.85704922958343, -1.07195878436914, 0.0573092261301], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.44941265270909, 0.14498705785463, -0.0279562972268], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.74043199832043, 1.18829184118727, -0.07318683523995], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.13069997004042, 1.14236033599684, 0.89497637712811], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.21560621339643, 1.10812285499745, -0.86291437823158], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.98038437291675, -1.28527226705391, -0.86847497455286], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.01885056549188, -1.26637223192641, 0.90698791667329], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.53199927176782, 0.11644005518917, -0.04926526362749], "properties": {}}], "@version": null}
| -245.891483
| -247.073908
| -247.085244
| -247.230634
| -247.220689
| -247.228581
| -247.228159
| -247.229772
| 0.000649
| 0.000862
| 0.000695
| 0.00088
|
293
|
10
Coordinates from ORCA-job frag_00293
C -1.27500960142718 0.29706791058379 -0.74690774993880
N -1.12306903879745 0.18816587782645 0.70321732720303
C -0.24934508241901 -0.62167271850132 -0.17741776071126
C 1.14794289545086 -0.30843201026489 -0.29326845014514
C 2.32266841772339 -0.06728360236598 -0.37362317610595
H -0.91995533062755 1.19108997387883 -1.24569084283920
H -2.18766021428768 -0.12804582308045 -1.14810657220660
H -0.59718531062125 0.97990952582659 1.06132184844473
H -0.47865001925986 -1.68152051990948 -0.14849095390626
H 3.36016328426574 0.15092138600645 -0.44713366979456
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.27500960142718, 0.29706791058379, -0.7469077499388], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-1.12306903879745, 0.18816587782645, 0.70321732720303], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.24934508241901, -0.62167271850132, -0.17741776071126], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.14794289545086, -0.30843201026489, -0.29326845014514], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [2.32266841772339, -0.06728360236598, -0.37362317610595], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.91995533062755, 1.19108997387883, -1.2456908428392], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.18766021428768, -0.12804582308045, -1.1481065722066], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.59718531062125, 0.97990952582659, 1.06132184844473], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.47865001925986, -1.68152051990948, -0.14849095390626], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [3.36016328426574, 0.15092138600645, -0.44713366979456], "properties": {}}], "@version": null}
| -208.787403
| -209.871797
| -209.886691
| -210.013435
| -210.01351
| -210.019909
| -210.018963
| -210.020317
| 0.000717
| 0.000765
| 0.00075
| 0.000697
|
294
|
9
Coordinates from ORCA-job frag_00294
C -0.97566546880597 -0.22317889994277 0.36340967808885
N -0.70096515821986 0.73450413546677 -0.70256991504400
C 0.26793499218279 -0.34944443633320 -0.45023211444406
C 1.54007825818268 -0.05049300445638 0.15690351918411
N 2.56308471244966 0.19277847328468 0.62735250819084
H -1.78711813670578 -0.91200098058139 0.16437029238062
H -0.86974325436875 0.09527369428941 1.39409446779182
H -0.35410974097383 1.61025135613295 -0.32090463244333
H 0.31650379625907 -1.09759033786006 -1.23242380370484
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.97566546880597, -0.22317889994277, 0.36340967808885], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.70096515821986, 0.73450413546677, -0.702569915044], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.26793499218279, -0.3494444363332, -0.45023211444406], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.54007825818268, -0.05049300445638, 0.15690351918411], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [2.56308471244966, 0.19277847328468, 0.62735250819084], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.78711813670578, -0.91200098058139, 0.16437029238062], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.86974325436875, 0.09527369428941, 1.39409446779182], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.35410974097383, 1.61025135613295, -0.32090463244333], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.31650379625907, -1.09759033786006, -1.23242380370484], "properties": {}}], "@version": null}
| -224.849621
| -225.967682
| -225.976347
| -226.113068
| -226.106309
| -226.113026
| -226.112977
| -226.113285
| 0.000894
| 0.000725
| 0.000563
| 0.000925
|
295
|
11
Coordinates from ORCA-job frag_00295
C -1.19561113045966 0.05044439141997 0.49664109948592
N -0.17373348573898 -0.96560651890584 0.75218759901247
C -0.13561529773191 -0.23543727535393 -0.51496619083959
C 1.01585598591701 0.69690497302234 -0.70690871336348
N 1.96715334964680 0.88428858680567 0.10390994252041
H -1.11091976790240 0.94284780726252 1.10522664159594
H -2.20741207201837 -0.26826560122148 0.27064642685785
H -0.54065279507494 -1.90272125247582 0.62838615178588
H -0.46869975694465 -0.74505513041378 -1.41550509464826
H 1.00412403515741 1.27025082094498 -1.63784865643832
H 1.84551093514968 0.27224919891536 0.91823079403118
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.19561113045966, 0.05044439141997, 0.49664109948592], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.17373348573898, -0.96560651890584, 0.75218759901247], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.13561529773191, -0.23543727535393, -0.51496619083959], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.01585598591701, 0.69690497302234, -0.70690871336348], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.9671533496468, 0.88428858680567, 0.10390994252041], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.1109197679024, 0.94284780726252, 1.10522664159594], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.20741207201837, -0.26826560122148, 0.27064642685785], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.54065279507494, -1.90272125247582, 0.62838615178588], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46869975694465, -0.74505513041378, -1.41550509464826], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.00412403515741, 1.27025082094498, -1.63784865643832], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.84551093514968, 0.27224919891536, 0.91823079403118], "properties": {}}], "@version": null}
| -226.00812
| -227.166137
| -227.181622
| -227.313441
| -227.310843
| -227.316749
| -227.318013
| -227.318974
| 0.0008
| 0.000769
| 0.000754
| 0.000693
|
296
|
10
Coordinates from ORCA-job frag_00296
C -1.11671307260089 -0.21699137695906 0.40317235727286
N -0.90867121634576 0.25875146902425 -0.94956497384870
C 0.17071179354089 -0.50625338943274 -0.31590412625902
C 1.37795980658321 0.22591563742935 0.13930735715313
O 1.40924954223753 1.42180119688729 0.31538588352609
H -1.83313328213711 -1.02172992703167 0.51528570003676
H -1.06965020599912 0.49517885800803 1.21965900283946
H -0.64488981768220 1.24317382980798 -0.92672093720960
H 0.33884547755018 -1.50074345286207 -0.71324349938254
H 2.27649097485325 -0.39900284487136 0.31262323587156
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.11671307260089, -0.21699137695906, 0.40317235727286], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.90867121634576, 0.25875146902425, -0.9495649738487], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.17071179354089, -0.50625338943274, -0.31590412625902], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.37795980658321, 0.22591563742935, 0.13930735715313], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [1.40924954223753, 1.42180119688729, 0.31538588352609], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.83313328213711, -1.02172992703167, 0.51528570003676], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.06965020599912, 0.49517885800803, 1.21965900283946], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.6448898176822, 1.24317382980798, -0.9267209372096], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.33884547755018, -1.50074345286207, -0.71324349938254], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.27649097485325, -0.39900284487136, 0.31262323587156], "properties": {}}], "@version": null}
| -245.858221
| -247.045408
| -247.054808
| -247.200117
| -247.18771
| -247.196386
| -247.196446
| -247.196599
| 0.000797
| 0.000799
| 0.00066
| 0.000731
|
297
|
12
Coordinates from ORCA-job frag_00297
C 1.13232867613474 0.43425134931614 -0.42196075510648
N 0.97562727094432 -0.06986957373679 0.97841798601034
C -0.27023038862201 -0.75191755407382 0.61137506108715
C -0.14291249654047 -0.29618441715429 -0.83186276208147
C -1.29921676050057 0.16242501503777 0.01373097444451
H 1.12474911134608 1.52284411153768 -0.54435132160505
H 2.03742738062467 0.03080384217877 -0.87846207528899
H 0.85516879637826 0.65801170262245 1.67712893399675
H -0.51433742250304 -1.72397654850768 1.02039800961497
H -0.28132550150392 -0.86339563433060 -1.74035628863858
H -2.24982827204721 -0.29860838797929 -0.22800028741547
H -1.36745039371085 1.19551609508967 0.34394252498233
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.13232867613474, 0.43425134931614, -0.42196075510648], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.97562727094432, -0.06986957373679, 0.97841798601034], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.27023038862201, -0.75191755407382, 0.61137506108715], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.14291249654047, -0.29618441715429, -0.83186276208147], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.29921676050057, 0.16242501503777, 0.01373097444451], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.12474911134608, 1.52284411153768, -0.54435132160505], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [2.03742738062467, 0.03080384217877, -0.87846207528899], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.85516879637826, 0.65801170262245, 1.67712893399675], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.51433742250304, -1.72397654850768, 1.02039800961497], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.28132550150392, -0.8633956343306, -1.74035628863858], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.24982827204721, -0.29860838797929, -0.22800028741547], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.36745039371085, 1.19551609508967, 0.34394252498233], "properties": {}}], "@version": null}
| -209.979398
| -211.105121
| -211.130984
| -211.243146
| -211.253824
| -211.260629
| -211.261758
| -211.26215
| 0.000658
| 0.000753
| 0.000643
| 0.000753
|
298
|
11
Coordinates from ORCA-job frag_00298
C -1.07611944676464 -0.25530437652825 -0.04047233171434
N -0.41468055835577 0.62203842521875 0.97373015619438
C 0.76557302419190 0.73874640534955 0.11753650457475
C 0.14502261437820 -0.09799982002634 -0.95233652746365
N 1.37129780246535 -0.52059328519726 -0.28293913366334
H -1.97957376958707 0.21801208376243 -0.42816175681920
H -1.31275848768074 -1.27446257289656 0.28090836540200
H -0.23797963509332 0.18968691950778 1.87678288635791
H 1.36309027000978 1.63965149801901 0.09083264590773
H 0.14470403137834 0.01056256544615 -2.02758527252426
H 1.23142415505796 -1.27023784265525 0.39170446374801
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.07611944676464, -0.25530437652825, -0.04047233171434], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.41468055835577, 0.62203842521875, 0.97373015619438], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.7655730241919, 0.73874640534955, 0.11753650457475], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.1450226143782, -0.09799982002634, -0.95233652746365], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [1.37129780246535, -0.52059328519726, -0.28293913366334], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.97957376958707, 0.21801208376243, -0.4281617568192], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.31275848768074, -1.27446257289656, 0.280908365402], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.23797963509332, 0.18968691950778, 1.87678288635791], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.36309027000978, 1.63965149801901, 0.09083264590773], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.14470403137834, 0.01056256544615, -2.02758527252426], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.23142415505796, -1.27023784265525, 0.39170446374801], "properties": {}}], "@version": null}
| -225.974461
| -227.14229
| -227.160184
| -227.282231
| -227.287082
| -227.295443
| -227.293293
| -227.293832
| 0.000807
| 0.000709
| 0.000682
| 0.000659
|
299
|
11
Coordinates from ORCA-job frag_00299
C -1.12221737490701 0.00449296039214 -0.16866861367509
N -0.16644506708332 -1.09008741890772 -0.47229742302975
C 1.09764531748490 -0.63614256281467 -0.00214170792035
C 1.03950707943602 0.63442865150319 0.38447973130654
N -0.29721724911617 1.12864106522105 0.33178818127395
H -1.67414260317399 0.30298264456864 -1.06469204996583
H -1.84303972851221 -0.31201650277823 0.59428586157781
H -0.44487019661771 -1.96572989042263 -0.05036961264943
H 1.95268225339197 -1.29155905695510 -0.03285279380953
H 1.84103428344988 1.26909208600829 0.72419463405434
H -0.38303671435237 1.95569802418505 -0.24382620716266
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.12221737490701, 0.00449296039214, -0.16866861367509], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.16644506708332, -1.09008741890772, -0.47229742302975], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.0976453174849, -0.63614256281467, -0.00214170792035], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.03950707943602, 0.63442865150319, 0.38447973130654], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.29721724911617, 1.12864106522105, 0.33178818127395], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.67414260317399, 0.30298264456864, -1.06469204996583], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.84303972851221, -0.31201650277823, 0.59428586157781], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.44487019661771, -1.96572989042263, -0.05036961264943], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.95268225339197, -1.2915590569551, -0.03285279380953], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.84103428344988, 1.26909208600829, 0.72419463405434], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.38303671435237, 1.95569802418505, -0.24382620716266], "properties": {}}], "@version": null}
| -226.024313
| -227.182474
| -227.199862
| -227.330007
| -227.3305
| -227.335986
| -227.33703
| -227.337702
| 0.000695
| 0.000703
| 0.000737
| 0.000809
|
300
|
10
Coordinates from ORCA-job frag_00300
C -1.20799648334987 -0.05270071233254 -0.22815713633793
N -0.37369274616384 -1.25631126013012 -0.13472171412203
C 0.96609794116927 -0.72307631896442 -0.14697222506996
C 0.91974592676591 0.59743058467070 -0.02462521004233
O -0.35845474625028 1.08084290501031 0.11240566915480
H -2.05585726897447 -0.08933689002310 0.45329458312605
H -1.55349134102184 0.08945168774251 -1.25696108507443
H -0.54305778908605 -1.74366167196527 0.74182432790556
H 1.81376718740817 -1.37683972436138 -0.25988400651231
H 1.71173931950300 1.32710140035331 0.01799679697258
|
{"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-1.20799648334987, -0.05270071233254, -0.22815713633793], "properties": {}}, {"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [-0.37369274616384, -1.25631126013012, -0.13472171412203], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.96609794116927, -0.72307631896442, -0.14697222506996], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [0.91974592676591, 0.5974305846707, -0.02462521004233], "properties": {}}, {"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [-0.35845474625028, 1.08084290501031, 0.1124056691548], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-2.05585726897447, -0.0893368900231, 0.45329458312605], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-1.55349134102184, 0.08945168774251, -1.25696108507443], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.54305778908605, -1.74366167196527, 0.74182432790556], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.81376718740817, -1.37683972436138, -0.25988400651231], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [1.711739319503, 1.32710140035331, 0.01799679697258], "properties": {}}], "@version": null}
| -245.861993
| -247.047758
| -247.059024
| -247.204136
| -247.193347
| -247.203308
| -247.201699
| -247.202745
| 0.000835
| 0.000675
| 0.00072
| 0.000713
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.