property_id
string
property_hash
string
last_modified
timestamp[us]
dataset_id
string
multiplicity
int32
software
string
method
string
energy
float64
atomic_forces
list
cauchy_stress
list
cauchy_stress_volume_normalized
bool
electronic_band_gap
float64
electronic_band_gap_type
string
formation_energy
float64
adsorption_energy
float64
atomization_energy
float64
max_force_norm
float64
mean_force_norm
float64
energy_above_hull
float64
configuration_id
string
configuration_hash
string
structure_hash
string
cell
list
positions
list
pbc
list
chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
elements
list
elements_ratios
list
atomic_numbers
list
nsites
int32
nelements
int32
nperiodic_dimensions
int32
dimension_types
list
names
list
labels
list
property_metadata_path
string
configuration_metadata_path
string
hash
string
configuration_metadata
string
property_metadata
string
PO_1006432582604703485830189
10064325826047034858301891932541762581346496138313170765535312222297253898236251914902412852863181313834126169932547264771034541995060926200994076959154308
2025-04-16T20:04:32
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.096728
[]
[]
null
null
null
null
null
null
null
null
null
CO_1142770172884430948990845
11427701728844309489908452479638830720919123292486712815597536747602078595286356224733150799995687853215102570636584011481985180739996461031526500747871014
11395641493706397495862070769150415882375801918398316957497106062859407388938142613006936150458601769073356429078017188330133217830203014061957746598805268
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.94485712, 0.72051064, -1.21962615 ], [ 1.09533665, 1.78729733, 0.7172061 ], [ -0.5142793, -0.35846...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_36" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4617319582682543696644888
4617319582682543696644888103107272965117447004334297540523343497661780329987611471216295953421593142545181706534903764323692419740248862734502750771589582
2025-04-16T17:09:36
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,390.924671
[]
[]
null
null
null
null
null
null
null
null
null
CO_1841548341611657632888063
1841548341611657632888063884917512967843452232792622331463575338901273814593221280852506815925490040068970510410828467372418212359331720086387232015317636
1690770935893068782927350002864517066533524735942076370400083720771874436708286008403189490454248052921457212503645712712255178586960574221716083589468154
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.11453174, 0.26669479, -0.22862266 ], [ 0.83597625, 2.26230344, -0.61004703 ], [ -0.3221336, -0.503...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_20" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1021137398448702106704398
10211373984487021067043988330698516435499809651819859396021700782842794768824535296471198978462651024060141580361719980972772757659307680910958223234695088
2025-04-16T21:37:22
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.382667
[]
[]
null
null
null
null
null
null
null
null
null
CO_8079374435639645295147354
8079374435639645295147354549651729525092277129239294513095944087523797764263556131326928901590440417857485624740328486650825776770101760558432670519344000
9616344734644363731159839079764999824888522105559455705065800171726767422688743756582657809588371383937056860138191949685563154625187800570502657526397022
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.97402592, 0.38678749, 0.23982355 ], [ 1.06049339, 2.04546356, -1.23140744 ], [ -0.26555688, -0.593...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_13" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_5133131693936437076049181
5133131693936437076049181154578015387884237630375158456244523055638145209119452994232208157545212915909641777170385066175723076961294839722869051931931126
2025-04-16T18:06:19
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.870424
[]
[]
null
null
null
null
null
null
null
null
null
CO_5868637186716273460073530
5868637186716273460073530082340984363130107347399730693401013609187518723326586597710633340288212638475179800266650145135612957916180322139052429573788864
11360688629789791425572635027826273729923057563195371910438588942867233041325604030290084075344593225125595394971223999940056346181008559279068952777319991
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.65709034, 0.7903299, 0.62775336 ], [ 1.45716084, 1.54915661, -1.63199126 ], [ -0.35007957, -0.4242...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_4" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_5235721903282631780127755
5235721903282631780127755276654989381321160386630521967915402936097204467622516941224770263037227988476342497803720221035549750114726346731297656389762460
2025-04-16T21:37:22
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,390.944286
[]
[]
null
null
null
null
null
null
null
null
null
CO_9356217356471043236349101
9356217356471043236349101340526768451997211813705103429016850894536462622256136575185110380619979617113256512570872908782085344269996398650350368491037707
12122765322386136615633123406448080630408503725508923221550517456592897918208241054465253551972300506284645165887057549389327945556748358100220778189206456
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.10200128, 0.41005697, -0.85557915 ], [ 0.88337198, 2.08531157, 0.33869947 ], [ -0.55402544, -0.216...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_29" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1087347109008046627489435
10873471090080466274894357196281662011170872291792986820732860820205457582249999659279486611375729272620117719183987951527199982092805421768158205783667144
2025-04-16T18:10:37
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.922471
[]
[]
null
null
null
null
null
null
null
null
null
CO_1193760305765552753890798
1193760305765552753890798729992266742839064248680536716644433912411666339818603651422782371661539106033098933917492696272291053697510587373709329127411120
9335396188080210861496465617150957888736590751134708542982830176164043462184036786473866405738471080996686929218316969518876738278922260650816160561355855
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.53596616, 0.96405582, 0.67769024 ], [ 1.59570937, 1.35244454, -1.68114233 ], [ -0.4098755, -0.3324...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_1" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_5245836411048012143573525
5245836411048012143573525491122575089100853501641447637427751022387724220435983132673523575924394555116336476087336577394521389647887394554620549419319946
2025-04-16T17:25:54
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,390.893095
[]
[]
null
null
null
null
null
null
null
null
null
CO_5542462757556569057943776
5542462757556569057943776545781015692192256977417231357468313816439374808153702473157743486711602289258664624088765746079581854432580818567100882924156422
1576421878441838961695075882324839962094534420575114558593184493166750110929696122943394530528955630901708641410213347779958752310897544250145496815286807
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.12433658, 0.35031845, -0.72512737 ], [ 0.83688054, 2.158044, 0.17612514 ], [ -0.53235011, -0.22039...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_27" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1037775054411657770625042
10377750544116577706250423343210974462954496868047758618927722901201149884467608264396584755372218749247902317379982605815078040759018033490641063498099230
2025-04-16T16:30:02
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,390.976088
[]
[]
null
null
null
null
null
null
null
null
null
CO_5855324181513240289293280
5855324181513240289293280024946177400777771123104698347180090398688689054818545545932216772393371863066283259480035087219563604354495670650651626521264903
6002324467072943176248230902853984691197720790847515831191428105866012214639729362988325207662188404831996658478235078858248383629607580421687312029949712
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.10200478, 0.27152391, -0.15722596 ], [ 0.86007843, 2.24633818, -0.72247301 ], [ -0.3071465, -0.536...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_19" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_5431868094751318827700840
5431868094751318827700840636507259079948214291162520979995726725479679818826417831798947210531456670666876312809441331976976550078305549544971982196260487
2025-04-16T18:47:54
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,390.84842
[]
[]
null
null
null
null
null
null
null
null
null
CO_5806950343805867914638096
580695034380586791463809661521738714397101594948591691800063694480047043699144633087464255332438479917962192577821533462756217099622364105682648938765283
11375118962891439246708351444522305333439172320439127155666979983638543478044022661143913725814297642367221254109449424739665561909127334930924784619873022
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.13137791, 0.26975789, -0.37281713 ], [ 0.80129972, 2.26838012, -0.35329128 ], [ -0.37951622, -0.39...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_22" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1047084467348388862537511
10470844673483888625375115916952332847059723443481318718207019574767205437688570895960900555026291243729145773523087752638825551963349301782606349855651673
2025-04-16T17:18:29
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.927102
[]
[]
null
null
null
null
null
null
null
null
null
CO_1122222068556244788553447
11222220685562447885534479415470040249884767700267176415136207038481213596754019505275878738377209796032184088670467046884287947790159074266784549543182050
5588187989698607052929111720966277489369111944146435069832790683593309772218799736665659054825027988319082748123241853398542496313617065454295122793008837
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.49552572, 1.02403078, 0.68442132 ], [ 1.64271522, 1.28306806, -1.68817505 ], [ -0.4314866, -0.3002...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_0" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_5674396010322627487725619
5674396010322627487725619369327601676787823434725650260667769741686343240027878238947990027233379316940512615402572105474630578182658512168228064752648733
2025-04-16T18:57:59
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.911452
[]
[]
null
null
null
null
null
null
null
null
null
CO_1017626245546632240710724
10176262455466322407107246711072382321182122465926815798152757208139483461076290401195557266377845510946214728386511375741331086778886954079147360741128394
1726751441142143441082642091794430076800652080398006440205995764082627836674435113780834935052018693334593642965865737063227423969477092442717135956820781
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.57650534, 0.90492287, 0.66595977 ], [ 1.54945676, 1.4194398, -1.66939274 ], [ -0.38920321, -0.3639...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_2" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_6054654210403314570380016
6054654210403314570380016763090424975874041180385185298272789648292459561033258161911820381869644366756307276744595347333310385278405797872710810712067593
2025-04-16T17:06:11
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.129126
[]
[]
null
null
null
null
null
null
null
null
null
CO_3760821587558123362445428
3760821587558123362445428874538151019900291604765846134676317774940254660171153128928475155731043911912147113611240430102533701522751806981018025214453494
7345458385113896193254889971097244296231577291643296668885783225804677580075692865735108157456168709639827329196975738408581658368428253869182153280176213
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.77379697, 1.00730008, -1.35801811 ], [ 1.32340955, 1.48445951, 0.89565397 ], [ -0.47654848, -0.498...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_41" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_6050399188690890867412618
6050399188690890867412618916737390440521787168461553046465364017393247729285771975207703840688663131370969561308417470288891927492079101675383102832049413
2025-04-16T18:04:50
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.894072
[]
[]
null
null
null
null
null
null
null
null
null
CO_8106935423063047288627047
8106935423063047288627047787631713181833242499007883329279395260967681662923763548081886196610496584083911297417763808074509869669505976599340803211706065
8378454805767380312433962790076189982859410498178551062601130759249053736640723303993298863149145102013044558866641120797219784831154901753620934098280312
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.61694574, 0.84692004, 0.64928707 ], [ 1.50309962, 1.4851979, -1.65293705 ], [ -0.3691704, -0.39484...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_3" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1193229074220053736979432
11932290742200537369794329583683877249025478413724188006304159199094971631881730967683720893509391480152993715397932818835664000633046943787879552446662525
2025-04-16T21:13:40
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.106896
[]
[]
null
null
null
null
null
null
null
null
null
CO_4124760087143499958998495
4124760087143499958998495353906299677000815712764775923791672988932877086128272450298169382799605352298381946641382761514246896470827574000525421146444476
3154674741898383881752581483508297965176709854844865857608351429619335444654073154483732970912044184928329700895881530378346475936095331973359977909637441
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.91380208, 0.77489543, -1.2564448 ], [ 1.13424258, 1.73473019, 0.75920374 ], [ -0.50411898, -0.3874...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_37" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1211093847696825901173350
12110938476968259011733505921317406263700641705155841130358477533893783486677540114993581845462465157636514809058855097944411787894064611698100905110718037
2025-04-16T17:17:12
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,390.88061
[]
[]
null
null
null
null
null
null
null
null
null
CO_8309385728156812051466896
8309385728156812051466896282706884601294641693203606646913058933153202481475376765224224236776533558946659374695215549694452987229077510274578961783601881
4663520869514273110837959514385399215629179837823075135017783371878283361877992594587056065970911600947471775301981551583236456294767998100558941693522162
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.1243387, 0.26610515, -0.30060327 ], [ 0.81598765, 2.27021533, -0.48938807 ], [ -0.3442711, -0.4581...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_21" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1213561730168568481237538
12135617301685684812375383056347087695992034938142939983309872741255853980466688403304459034937246662027145779460358704690240794661689353101958989092448132
2025-04-16T15:44:05
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,390.999582
[]
[]
null
null
null
null
null
null
null
null
null
CO_5355345152376661729874331
5355345152376661729874331774178084812372141878882514085507827216800140472843330434306714516483315321954834425987906613178845873503093680910640887949436502
334286089669562429880131970035468568232877489509624674065493664288573780807155612754292618568749365982615246488410086447404510509338837371800175027946615
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.06904318, 0.48394243, -0.97616076 ], [ 0.93457792, 2.00825137, 0.46773939 ], [ -0.55139612, -0.243...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_31" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1225280248056585342639379
12252802480565853426393799212488194673379415971728480811495426337721316799786177102785493804314498687064346277015625429056741216478051267269335994327735898
2025-04-16T16:30:52
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.309131
[]
[]
null
null
null
null
null
null
null
null
null
CO_8700353522464962232975274
8700353522464962232975274435567283349621957058206163615103921914003195702084719253876024674927535026739084285290076001460737678078592295393446873655462622
11868245753138324855964541386355247844907122561022168784547872598412403218503632146197202557247149747384749151285393858399660184550189729575055312985012442
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.00115166, 0.35772478, 0.17901823 ], [ 1.0220678, 2.08816978, -1.16254439 ], [ -0.26861563, -0.5941...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_14" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1234869281870563331554930
12348692818705633315549302861681719139404026286681604209063822444101672222448193922662847065600436547554049562243579908711271549268879828738600676884027942
2025-04-16T16:57:08
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.119993
[]
[]
null
null
null
null
null
null
null
null
null
CO_1092843024240705595730769
10928430242407055957307696045809108389443633384455963438076907979087594433884913417042738722115945752933387101200533888118544444042149041701676315617725103
1268699211455427248394932468767891892267528538910619575132111352004244350735157563939666721000585773886671701691461604376903394347218691578787708265497094
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.84662563, 0.88868224, -1.31665368 ], [ 1.22028698, 1.62000625, 0.83369491 ], [ -0.48539009, -0.445...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_39" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1238873397574576417617007
12388733975745764176170079758761470031147825800841017599802757388100505238282435082307234076250844057090207252047630666036994949069227804347196323841639591
2025-04-16T18:30:57
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.803346
[]
[]
null
null
null
null
null
null
null
null
null
CO_1371978880609890004698691
1371978880609890004698691929186925245769011561585738404279055534591515253325645928088051074204472368590878114654246277940967935736140481557371728790828788
1355388678393396263283774015727308409957314046258576662572713744610296438002917620890460472823616266334135303138689725768506435368117983494185023993993459
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.73571222, 0.68248228, 0.57054573 ], [ 1.36411767, 1.67385586, -1.57576517 ], [ -0.31504227, -0.479...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_6" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_7087146573809976361600097
7087146573809976361600097576955640764188306817628563736679494940704833490070033115770700138119588605694228048515186025789231060786682658264628044344866019
2025-04-16T21:43:16
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.096599
[]
[]
null
null
null
null
null
null
null
null
null
CO_1139675145635687792078315
11396751456356877920783150393370380733013683040153717496821672183964313016174256888675823935307657657414281895860718923206864715279218524345993910843175722
2581264979147587563585507285222048592337925110354292946442165298358962334199324926642279956548937503321079805852627206856847144799813692955576084037898854
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.06904799, 0.29378599, -0.01757112 ], [ 0.91794555, 2.19612553, -0.92040987 ], [ -0.28730378, -0.57...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_17" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1262923077502262204107480
12629230775022622041074809085115658945138889233285443462303221253691295837357006273350788784706580151244402272657214029104620697199492608573301490605721923
2025-04-16T17:11:09
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.024894
[]
[]
null
null
null
null
null
null
null
null
null
CO_1173146060920398887917237
11731460609203988879172370770269639262474141247264069022139305224361415256039547046223436055110971326649577513269230065083538010131666316963566695255303526
5805595511848457225283209017917874993469663453598031350329651818916924650846934809012457709522324908658511272063665154455860457955000854635411283869357290
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.04877328, 0.52575088, -1.03200804 ], [ 0.96265055, 1.96872368, 0.52340028 ], [ -0.54703528, -0.261...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_32" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1266720061712413870533930
12667200617124138705339309157647712897997146465407252082950333971279309182594639316080449139387730030410906660200488461274015241128693497856069951687980300
2025-04-17T18:48:22
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,390.850444
[]
[]
null
null
null
null
null
null
null
null
null
CO_1274597804797846114091289
12745978047978461140912898153785000084185758463976046864555810204924821317145100554969387875354163129603601150749506917892166178149523608161823638142432529
4416903042278656286230488579529875666370837212735110138158636924883916809690370349217919147973026125570488058529856764583465572206104442679982346630068971
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.13561433, 0.3058896, -0.58734453 ], [ 0.80683953, 2.21470403, -0.00213393 ], [ -0.50406062, -0.235...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_25" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_7221380822220815622864103
7221380822220815622864103306838201743908567408202961897229972060998815516856711235876100396958989038638838818886184937423005874874794333529958586935337858
2025-04-16T19:49:49
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.524559
[]
[]
null
null
null
null
null
null
null
null
null
CO_3213577953749994384288063
3213577953749994384288063425276146495574940627675253647157167634208171089247753878424098696145563862057544403067754235127644556083229262049284474451880141
4081696175300145429831835888418055053259983182551877522163642453590690116258526444435005633002667913283824404714011975101148906825977562376158888453756167
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.91381015, 0.45571674, 0.3525535 ], [ 1.14285589, 1.95046405, -1.35471724 ], [ -0.26634628, -0.5768...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_11" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_7299285026550224017254967
7299285026550224017254967209504162212363217309919930351309259105308001222274037954144933339164909699864693861509065173900991529399628744807443592474915484
2025-04-16T21:14:40
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.164824
[]
[]
null
null
null
null
null
null
null
null
null
CO_7497369725260443386493481
7497369725260443386493481330382382403876286958005995595554437617515642929600283227565602195263875448500449601808170162246863869563264696755749217848295175
13024029802109846720534606216994685522351144484170824133173902738403716733131427289536544939068563008436059732065116033881809434459790233310916422871685807
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.04877871, 0.31111048, 0.05000662 ], [ 0.95024898, 2.16427199, -1.00662245 ], [ -0.27991512, -0.586...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_16" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_7312200383362490573248313
7312200383362490573248313612447828191837298715478237529484677391873061602601759678564093851454379375143447347264082993984967344735564666911247660799825333
2025-04-16T19:57:30
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,390.870445
[]
[]
null
null
null
null
null
null
null
null
null
CO_2554241356082212679253649
2554241356082212679253649084787979462828474179798223790263490850827863393867479569144081179888013693134060434838007344137861828703952180876313691050630886
12549606413656125848458989613891301425820406689877176406455155742423116513970929369520725376267345400947962547416998724069503005837761690865942600730849796
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.13137648, 0.32612906, -0.65698747 ], [ 0.81946269, 2.18815283, 0.08974067 ], [ -0.52014394, -0.225...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_26" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1284382661734255407227618
12843826617342554072276188921478922708460094749817498698707891527276591787137541278062658825575100012784847630240754040249693909586664879146955354162068074
2025-04-16T15:23:03
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.236699
[]
[]
null
null
null
null
null
null
null
null
null
CO_1270148117913829900133411
12701481179138299001334110659980493044249556412219950518846394171925566527042401099601705026108740460252473878743665600564541524123627915137948037312107884
10790440929114406936365916447271472336258987596851770672820434755060904949505019093387151692824151400426843514551469501532732937767860345519301983652660440
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.02610979, 0.33245808, 0.115643 ], [ 0.98418779, 2.12868567, -1.0860805 ], [ -0.27256296, -0.594733...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_15" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1291449708816632223936787
12914497088166322239367870258332980703335346947207462010800982764262714783014057891664289422714761037293694301547437064201202596761283771272890143117268648
2025-04-16T18:07:29
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.047709
[]
[]
null
null
null
null
null
null
null
null
null
CO_1033282301910090351323700
10332823019100903513237003584089527429188722721446789555981512771376433088726494445797120122769296171433811383583881520837585539358984040512498019679546293
3898023824010375730466423355768252522362670709718864723957699806358300380296567895134411581646547124229767672107926458480418442116231596891754880757865986
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.02610377, 0.57053672, -1.08452523 ], [ 0.99235887, 1.92746296, 0.57547129 ], [ -0.54095766, -0.281...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_33" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1336025230229977134965024
13360252302299771349650246863361191712157362031725254914276627883096971869756281029517885559757135056252482551822775336481341490919796034237203309533880519
2025-04-16T21:44:51
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.759554
[]
[]
null
null
null
null
null
null
null
null
null
CO_2883328462873933620332790
2883328462873933620332790296960143342628315470812058671215500048283039546781111612654294346933503826281458250667148680955937127539454546531754375742951538
7375132853106840144274366555522455902056740248189671415723981029633681706760430199233436587168386888526887779364506498771172859846966689354304607336896676
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.77380646, 0.63175022, 0.53515052 ], [ 1.31848446, 1.73321994, -1.5408956 ], [ -0.30035786, -0.5041...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_7" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1757955823713200003948855
1757955823713200003948855096588452692857497524868851150190355796200585353835769695248335308486362752933638043385748182010673728345808169277443445098735865
2025-04-16T18:29:46
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.114612
[]
[]
null
null
null
null
null
null
null
null
null
CO_1379261922834677064116112
1379261922834677064116112966142155016407851065147322744858682711180270789923872928790477409304266903254858963137479078376022468098022189740016497603837363
4441037653618786107398880108467776007828612639912865438791447943221091039003657941553997982320103617253540187611735616692197164646003386479837854387118047
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.88100499, 0.83104382, -1.28883992 ], [ 1.17633521, 1.67865652, 0.79828608 ], [ -0.49468917, -0.416...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_38" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_8437346020185429712935325
8437346020185429712935325291230488413295948715187289482760799205975064174302196914294213335424035832631661085673782335950647366103094097193131442090751680
2025-04-16T16:04:40
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,390.972711
[]
[]
null
null
null
null
null
null
null
null
null
CO_2346142364023479296521704
2346142364023479296521704833339702182873172901974738766862889953791944751298103995633906698183881954745953714275383829742619370791922787962739956523169299
1427673920280494663371935354273765725723916855472424800573232488892344343319077001880385948734833657527198628363136846707516545812423344781709273475920422
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.08681471, 0.44531506, -0.91725547 ], [ 0.90860122, 2.04720504, 0.40659725 ], [ -0.55616474, -0.225...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_30" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1885856976299769797960107
188585697629976979796010724865594426355695709500838584112793721109316244713098105482178308255627776801746481520525799980264773328441556956569571202582766
2025-04-16T21:28:46
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.135973
[]
[]
null
null
null
null
null
null
null
null
null
CO_5072547624411508116081312
5072547624411508116081312432602074624779838574827842828370700449880455516469306298945026630049516191574544667073161653472285989056881798332729711446209450
9261467357090103405794416241611039263013078261226914328453319408096188117533840467126151099374184769980498110615620831546341656611681237781318953626062286
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.69673363, 1.1284402, -1.37973298 ], [ 1.44040952, 1.33061282, 0.93651014 ], [ -0.47649083, -0.5377...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_43" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_2114914513669286753745820
2114914513669286753745820203889531409694439857048950309213502500083317388503180233864701699783211515977735369106763337408769656113762228961147289343559685
2025-04-17T18:16:17
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,390.835667
[]
[]
null
null
null
null
null
null
null
null
null
CO_6305081673973365909635313
6305081673973365909635313904052526211309604929216759880277325725487758036273714749533204533713170142468879555770696337361286890922359994350515341478744186
9674605313275410316515979749147110274114159623695392329397374126611909693016439535646818247145408514003664884354084321740679822593769165725046099380455273
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.13702949, 0.28969869, -0.51653785 ], [ 0.79778553, 2.23661184, -0.09903757 ], [ -0.47554098, -0.26...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_24" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_2272779235205950982452304
2272779235205950982452304952907570397099027791880337413378514677352404765497437403676971633550752726023716179745991561389530947609229107577299354053756333
2025-04-16T17:11:09
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.033535
[]
[]
null
null
null
null
null
null
null
null
null
CO_1246691153404159466227295
12466911534041594662272951251607704726533007318796885568611921981937694517290242477690960948210215262830550088699212992302032871772051165293417493735865023
4410074248294420871553810234502545792632898077352552904590149391799171785338902393904577952535316022352460094882975771954256378192164249696288442354985496
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.08681887, 0.280569, -0.08676101 ], [ 0.88851767, 2.22350978, -0.82733732 ], [ -0.29649767, -0.5588...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_18" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_9073789837824650841716200
9073789837824650841716200506962168191825596266571015649784234236749008975184753701188718688141029868073809039961582981622257919979046292108269954784601895
2025-04-16T16:57:08
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,390.917462
[]
[]
null
null
null
null
null
null
null
null
null
CO_4031157252052425087236100
4031157252052425087236100014292640152190069671316220998304607334096788075176823965434327218452507639873525663158815234227293759083184213081800636218384491
2139902249727670472195615669795508005182422794352935111640552049001648710556747336635482899144204654958742857593689218482834104887349594771546157054751599
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.11452891, 0.37833993, -0.79143228 ], [ 0.85904523, 2.12330329, 0.26045556 ], [ -0.54602789, -0.214...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_28" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_9200980816817717827885014
9200980816817717827885014533523544191589742946784004909901473247318028050767374945566964282479969647865833289041664915330091745306429255482762028745211675
2025-04-16T18:46:47
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.840329
[]
[]
null
null
null
null
null
null
null
null
null
CO_9992053193971878583903095
9992053193971878583903095918104745990807583278723150307746741773934772699486619071774162650959266068065009632602478051377956097864746084444054748004627963
1080286849453621781238024012415050517511173755324027111813880251696112488663541963481729225431638209141309724244226275764880941894539948943573724784266096
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.69674356, 0.73542815, 0.60146355 ], [ 1.41007482, 1.61279183, -1.60599521 ], [ -0.33161797, -0.452...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_5" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_2973804290431755885220414
2973804290431755885220414861305636840569826018241730822265437265621269563578132767336542598194456397930298789156727289628968214290962092164064641302010403
2025-04-16T21:43:25
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.083607
[]
[]
null
null
null
null
null
null
null
null
null
CO_6986724741168157020415964
6986724741168157020415964780892041277945578896417790837863984726817337098135005108490275138688940494935919031220792336553467675194610746218681396566725725
11049366106906590508488802925680004778760407071490944101600829909188020641265271821456779691183861449760589526205013467386994808303879309186969743707771773
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.97401881, 0.6681544, -1.17856336 ], [ 1.05879077, 1.83654499, 0.67277789 ], [ -0.52406129, -0.3311...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_35" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_2984442039105665654120955
2984442039105665654120955348943567841424329464546712495186068467256017473662091538181973228552545093921722066626677303459277393852740927020663808503758304
2025-04-16T17:45:08
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.591574
[]
[]
null
null
null
null
null
null
null
null
null
CO_9033338803144365942788097
9033338803144365942788097194674912254499725976712361622736694096273532869462295257260057292905038963760183961356863035501421006128135563449343851248129858
1261504294117863766976296262507371250620858269691074382422653407275080427261138533084874523877038268143559354391236661332682249559519964098197896556797586
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.88101348, 0.49524747, 0.40392891 ], [ 1.18516051, 1.90018998, -1.40754304 ], [ -0.27045598, -0.564...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_10" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_3138895975783052248910828
3138895975783052248910828396019067941610864407531860156446431892129668270352401665736301868377769777980695930425960255434602061114963531757542921089496884
2025-04-17T18:48:22
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,390.832673
[]
[]
null
null
null
null
null
null
null
null
null
CO_1311007570614494587407856
13110075706144945874078569056521199382679137650197991679622247233986148603698841143103432630274176797526392146174323518730804589470396230505946601956279940
12090790874116286806236125086012105669318905884137427505153416977292562942566866150297726735248882448766191107720363140319703635468333929995295635863357867
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.13561505, 0.27763519, -0.4449124 ], [ 0.79553054, 2.25578226, -0.21577339 ], [ -0.43165705, -0.314...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_23" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_3795954894918879647032458
3795954894918879647032458965841719916545676101956813182925109227944799464169971388765454766816275693204789842321261535607336659150070078319666817478785538
2025-04-16T16:20:54
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.454595
[]
[]
null
null
null
null
null
null
null
null
null
CO_9490852352641085170862498
9490852352641085170862498128995053247183227963603069920055641881035245205082921186076216852848447484893344329621316341246629840270117480541751927164694245
6029389679353695095828078832344252254164565055024494054982661934828458141947049951798290044347440604039954236120910085173780487738912682126190447715857104
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.94486473, 0.4195046, 0.29776273 ], [ 1.10100962, 1.99922145, -1.29582182 ], [ -0.2648244, -0.58642...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_12" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_9864112592298267165748525
9864112592298267165748525003896413596540119422888240652606578491083285972782113541426610906600982774684368237813811885810673693197278297501834526316401086
2025-04-16T20:25:42
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.143382
[]
[]
null
null
null
null
null
null
null
null
null
CO_1973525925912994288704928
1973525925912994288704928547689856690290790472106564156006554006501719228202544728256596023081750864398204948550198930518919265798111015809860511498397635
6487645683879736239877541729886527294969177738193050530205543993341478759918235309795904595265724372533309231214187866580274127652252795004868940284032630
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.65708026, 1.18921995, -1.38307453 ], [ 1.50996528, 1.24034299, 0.94686814 ], [ -0.48860368, -0.539...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_44" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_3961193749708592781965020
3961193749708592781965020911394971737650104652225345411991412310173123598655627201831546699239844838725611233846513035184422080212052242451102840537069371
2025-04-16T21:51:00
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.709374
[]
[]
null
null
null
null
null
null
null
null
null
CO_1141698564580751507825074
11416985645807515078250740358543511532143544037262834719077999230075105763122751153939675013810615463968958050608057419246971546988503777722910626117115544
3730477581945883623634740124326871846360919002774890712039754838232655530379753891093866170498961845906088439459043318045861190682996973275109116999890089
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.8108407, 0.58347914, 0.49545037 ], [ 1.27382847, 1.7906749, -1.5013467 ], [ -0.28812473, -0.526943...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_8" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_3322337674647229823905896
3322337674647229823905896224030486662199881740123182113479837995823185471964853486782013350681012398703127341790954809904747105139821109836437255754389511
2025-04-16T21:27:46
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.125449
[]
[]
null
null
null
null
null
null
null
null
null
CO_1146300182400789829000901
11463001824007898290009013454506466388885128271333995564006828628343014887278896004334514655280106423532683644038669794075172804888651261593268278328299744
878236383331494387417838310389582374597502831322217502739216072397884717026970684147399269316414710392747523151290292559206395186158834434454772876049526
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.81083149, 0.94752989, -1.33975059 ], [ 1.27061348, 1.55393166, 0.86715199 ], [ -0.48080688, -0.472...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_40" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4012595767091566941491410
4012595767091566941491410102830312130113064925473347679174701717911818227624581123658315621408949057485625221046978020554181502773360422501079706297914239
2025-04-16T21:09:01
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.132346
[]
[]
null
null
null
null
null
null
null
null
null
CO_5518583277970048946462022
5518583277970048946462022351324477934447790893108475836371878944682692555463030816098677866453635123652555683830023890702406216461567246563002064315564911
3791372071566608730931444632226126299264883308611010674259143889904709773343751835497040844286586497749549589162186503055789176684011378048512170002166500
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.73570248, 1.06770161, -1.37136725 ], [ 1.37971717, 1.4104524, 0.91899334 ], [ -0.47503584, -0.5201...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_42" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4005270886148144557275758
4005270886148144557275758507818955849979754264891853082883953261473628866051699595388967203271821107336962396811671081849333015014165992929281129512817024
2025-04-16T17:50:49
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.653296
[]
[]
null
null
null
null
null
null
null
null
null
CO_3220420146263240362266378
3220420146263240362266378731261399008778436520260720604064240588650933157026334114336462923009250288417186684118851632976898243794748938483539844015224934
9772236043564364391311849758311550528996101862930798959774286869664921468357099077904442689545118859463959272366241348073995349416281347845782482669433944
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 1.8466345, 0.53790421, 0.45163868 ], [ 1.22849446, 1.84668689, -1.45682063 ], [ -0.27776804, -0.5469...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_9" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4043428571255136783824420
4043428571255136783824420495130091876625073575301724293404073390046818173455408297364795785458945484952798450804970654396799187553487351571377108848207718
2025-04-16T16:33:27
DS_0xfqsnoawhoo_0
1
ORCA 5.0
DFT-PBE-D3
-9,391.067391
[]
[]
null
null
null
null
null
null
null
null
null
CO_1443989702064041250162552
1443989702064041250162552722551718344004780487078212628928784370429375105498011189766580411091033084625314188679961489358393664298626770967870045494708304
2921779712063364623239573108571328550897427858183606848502483037014747822453134333575400253155506158771083088714394288950456172048615333475328686013338287
[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]
[ [ -0.84906545, -0.50687163, 0.50512793 ], [ -0.18745894, -0.01325738, -0.57662391 ], [ 1.00725402, 0.77478043, -0.42030601 ], [ 2.00114508, 0.61808178, -1.13345646 ], [ 1.02443016, 1.88339338, 0.62536683 ], [ -0.53342389, -0.304...
[ true, true, true ]
C5H8O2
C5H8O2
A8B5C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
[ 6, 6, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
15
3
0
[ 0, 0, 0 ]
[ "Dihedral_scan_34" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}