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_1001186054786534057220529 | 10011860547865340572205296503917866275966217909637504522697992605525878053669412495017202470430621015195997528660847686847609562022168084159934906354016473 | 2025-04-16T16:52:26 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -8,767.520513 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5130530675765860212290084 | 5130530675765860212290084283253857533285617355885281380877922175766231107154569567454024020579041509235714371827856889771651795621124536370231716423373200 | 10086427060651211069207987867177863193972258811530990159451695200373424935313162674237003353308813676707689047396706713143724384204025249273475416690975820 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.134239,
0.233857,
0
],
[
0,
1.070348,
0
],
[
1.242016,
0.320266,
0
],
[
1.264365,
-1.04792,
0
],
[
0.060026,
-1.80811,
0
],
[
-1.125972,
-1.132513,
0
],
[
-0.129735,
2.297508,
0
],
[
2.154007,
... | [
false,
false,
false
] | C5H5NO | C5H5NO | A5B5CD | [
"C",
"H",
"N",
"O"
] | [
0.4166666666666667,
0.4166666666666667,
0.08333333333333333,
0.08333333333333333
] | [
7,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3681"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001145565440058732717620 | 10011455654400587327176200445700446894302214858014967810050837057649709990309657383353789943760074964311240546082743886828421995611167835845452568802324554 | 2025-04-16T21:38:17 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,846.741917 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1148127847719659940981289 | 11481278477196599409812893621754923289934158655660794533484900426015034376330298813022977700710029462332497310653415637929455035507260672197620817779677286 | 1980876207576819603916703266353806223970869897082456072833388478824002036032021155604635169341827417934310940504718655806349408073818982351689058723724278 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.02484678,
1.52363878,
0.01553204
],
[
0.00421683,
0.03186615,
-0.02857414
],
[
-0.04997333,
-0.79260692,
-1.09807446
],
[
0.06599422,
-2.14230514,
-0.76441765
],
[
0.10331074,
-2.27743584,
0.6244979
],
[
0.1159967,
-3.31554... | [
false,
false,
false
] | C5H6N2O | C5H6N2O | A6B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.35714285714285715,
0.42857142857142855,
0.14285714285714285,
0.07142857142857142
] | [
6,
6,
6,
7,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1
] | 14 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3044"
] | null | data/MD/9866/MD_1050083842533186217009866.json | null | null | null | {"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"} |
PO_1000261694518047506659893 | 10002616945180475066598939845773856715703820775483088264440680412223193010607479758529812003131692826407319332703619326635651551720134249287331525428447727 | 2025-04-16T17:09:42 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -2,102.880917 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1951097700783532512638019 | 1951097700783532512638019554258936761577183889331297139938827327128849516388025165915042004476085988014349628362100235397633720713175139587029100441597216 | 5624185287964040877051065268120389161524477081661077755696193956436022952571774602451866606811772905112144009559604461075917488073064411767779320018639920 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.27935847,
-0.01733156,
0.00263007
],
[
-0.08398307,
1.16771418,
0.00854997
],
[
1.152331,
1.794387,
0.00157016
],
[
2.41021698,
1.22138334,
-0.01280974
],
[
3.64263896,
1.81415177,
-0.0186009
],
[
4.51725776,
0.70047187,
... | [
false,
false,
false
] | C4H4N2O2 | C2H2NO | A2B2CD | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
8,
6,
7,
6,
6,
6,
7,
8,
1,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3821"
] | null | data/MD/8305/MD_3844258920615407798638305.json | null | null | null | {"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"} |
PO_1000457357148966301487214 | 10004573571489663014872140929785552795374320587514461029690624350393600229120809054659560109136852443728771857415090904852757671668593100068762842643644768 | 2025-04-16T17:54:05 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,917.857353 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2571268907767368292229484 | 2571268907767368292229484199430693882577629661090647776457198198416855884838335425451531812484926887773523689115901822534344955618172477213105368634424374 | 37338861060155247576712768544529997726915095070389375890033452628840171702951243202356778093800552598818172014349434113674565421785801262421182513551033 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.89374,
-0.605488,
0.654114
],
[
-2.014634,
-0.245051,
-0.377478
],
[
-1.190442,
1.071141,
-0.191265
],
[
0.020528,
0.255865,
-0.250099
],
[
-0.68049,
-1.031246,
-0.288611
],
[
1.295171,
0.624707,
0.029772
],
[
1... | [
false,
false,
false
] | C6H7NO2 | C6H7NO2 | A7B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.375,
0.4375,
0.0625,
0.125
] | [
8,
6,
6,
7,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"CHON_2640"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1000686230097706915013684 | 10006862300977069150136843516460357091099509195750493121865466410619399924654185038341511057490565455352272343204442653436011836289183022274562828394029296 | 2025-04-16T19:57:22 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,811.443347 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5019364922461052844384706 | 5019364922461052844384706462504959615826351916788339624890799793872536252919054749146068527901761361519055955569566779948878639725762643663526632790392420 | 3206072365448502379811909240899085348451394040154280044322938830709005835487036090376564242294321157783727581330588117732417921801048737418981342636968207 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.02914576,
0.68194009,
-1.18086953
],
[
0.04901599,
1.37278094,
-0.18411345
],
[
1.11618291,
1.53507959,
0.64291327
],
[
2.41485787,
0.92230296,
0.40300972
],
[
3.49894088,
1.93965144,
0.07289416
],
[
3.99284314,
2.91436411,
... | [
false,
false,
false
] | C6H11NO | C6H11NO | A11B6CD | [
"C",
"H",
"N",
"O"
] | [
0.3157894736842105,
0.5789473684210527,
0.05263157894736842,
0.05263157894736842
] | [
8,
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"CHON_2695"
] | null | data/MD/9866/MD_1050083842533186217009866.json | null | null | null | {"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"} |
PO_1000632790217823554477778 | 1000632790217823554477778087150892520521971307618492350694968125912674341416873714886336274965771812853068714753747593565735619673439075050114917391898102 | 2025-04-16T20:57:06 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,378.356158 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6911307264139079682932197 | 6911307264139079682932197503153227421953704559496054472620484245812003256475082128356735094421884739796749992855358678123397029502286779503426624752585570 | 1204936264007150850090207687810284464358305659560372269439865147165302762044925720328186487509362400481689608865898837735544195851986065477107737131019419 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.707272,
-0.724607,
-0.536456
],
[
-1.491968,
-0.135488,
-0.02368
],
[
-1.220504,
1.208629,
0.053267
],
[
0.015604,
1.553616,
0.154106
],
[
0.779131,
0.340753,
0.188458
],
[
0.532513,
-0.656174,
1.312257
],
[
-0.... | [
false,
false,
false
] | C6H8N2O | C6H8N2O | A8B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.35294117647058826,
0.47058823529411764,
0.11764705882352941,
0.058823529411764705
] | [
6,
7,
6,
7,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1955"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1000766645481919787953215 | 10007666454819197879532152769683862799987715667691329455479068633552181513044216994338899440285855457119910835688545905662386245987322827548805685461345873 | 2025-04-16T18:54:22 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,872.710992 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3886273071082823436201719 | 388627307108282343620171985038346883800526187245846394566483647099907817941701808736100793680276615275771524795811395312957272077083627440888316608048177 | 11284714846956845365083566315556926880405140715778572184877132062981980628003656538525195694899569466174853000790880659874734319109939103993936428628279047 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.17856291,
1.21815006,
-0.02620703
],
[
-0.34232103,
-0.13689867,
-0.44984984
],
[
0.22598195,
-0.80357147,
-1.29069497
],
[
-1.63022565,
-0.60142048,
0.22360648
],
[
-1.72768422,
-2.09075799,
0.60098656
],
[
-1.28955724,
-2.... | [
false,
false,
false
] | C4H7NO2 | C4H7NO2 | A7B4C2D | [
"C",
"H",
"N",
"O"
] | [
0.2857142857142857,
0.5,
0.07142857142857142,
0.14285714285714285
] | [
6,
6,
8,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | 14 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3087"
] | null | data/MD/9866/MD_1050083842533186217009866.json | null | null | null | {"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"} |
PO_1002590779238426388498688 | 10025907792384263884986881539690363995280056396010932231692038728103740496412507608082292871596757099943707193908700524694035961456471122228813532360158833 | 2025-04-16T17:16:57 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,845.062683 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1572452974238586793674104 | 157245297423858679367410422675035261609858287119088758351487832103956245619298917834029551569425786962299088486669596288079289123145064842720777780457537 | 9583222974159624545546407795257464870484337094811488632353808382098548619593580696002051994225319621889733702955961787303766376258938421737721874530483842 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.07049593,
-0.11113515,
0.1443569
],
[
-0.00846948,
1.08871861,
0.05005694
],
[
1.20965148,
1.92509907,
-0.01583436
],
[
2.14064882,
2.60822451,
-0.07921677
],
[
-1.30791969,
1.86215873,
-0.01139827
],
[
-1.66121956,
2.350245... | [
false,
false,
false
] | C5H6N2O | C5H6N2O | A6B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.35714285714285715,
0.42857142857142855,
0.14285714285714285,
0.07142857142857142
] | [
8,
6,
6,
7,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1
] | 14 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3505"
] | null | data/MD/9866/MD_1050083842533186217009866.json | null | null | null | {"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"} |
PO_1002635475708058630960959 | 10026354757080586309609592853480602044996734526870120840539934693647102011743594570454998792965684147547146395977192164542964549667415733444044738553797541 | 2025-04-16T18:07:53 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,983.616779 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8471281568995326216611438 | 8471281568995326216611438894478753738481229964821508634573676971693879118723244373393368239050458581416672012003923907403648719962304882074658247301659109 | 10958001461206985411946083575310552661700651130696199879354920530463380695444789930591167775636791073752692509531502745932478451893352688100562466146484997 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.263904,
-0.755554,
-0.078249
],
[
-2.178012,
0.06413,
0.321284
],
[
-0.969919,
-0.325372,
-0.524727
],
[
0.304585,
0.43387,
-0.160759
],
[
0.177047,
1.823875,
-0.433346
],
[
1.002469,
0.169829,
1.212265
],
[
2.3... | [
false,
false,
false
] | C6H11NO2 | C6H11NO2 | A11B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.3,
0.55,
0.05,
0.1
] | [
8,
6,
6,
6,
8,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"CHON_4329"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1002741336909199784013912 | 10027413369091997840139124883090363213409428612824924447284964111499565197231139995312270864724584324648266513762891560352176545995411252438166045322636897 | 2025-04-16T16:48:31 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,006.584979 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1289440570562552298050955 | 12894405705625522980509552154396012135535122009061337914455750927357267950491075243885578108744806876002643363520353332501385605070624615897712529140651450 | 4096075682705401033936900657347906122167429805308130286343652593934076570641817727337994930326304567764897949006633933629993943112484717871548540685778255 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.000987,
-0.928986,
0.61358
],
[
-2.520611,
0.179987,
-0.297942
],
[
-1.674115,
1.294302,
0.214983
],
[
-1.126574,
0.318556,
-0.725591
],
[
-0.116861,
-0.618203,
-0.246043
],
[
1.276349,
-0.139291,
-0.632148
],
[
... | [
false,
false,
false
] | C7H13NO | C7H13NO | A13B7CD | [
"C",
"H",
"N",
"O"
] | [
0.3181818181818182,
0.5909090909090909,
0.045454545454545456,
0.045454545454545456
] | [
6,
6,
6,
7,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"CHON_438"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1002883141101694381220089 | 10028831411016943812200891817667980277077848979925233888217639866529739544245062084970355625226822451490495215514434812850156445415960976055639281796258445 | 2025-04-16T17:13:46 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,889.074701 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3376303219681889506390886 | 3376303219681889506390886513685122047757763857568268308921163480762721715169468868793281610411123997490414608924394342526347345438224008938868637228171109 | 10997320175081046384138653659451760053165607158508714451169006075901425850681419655981962818290865973452044909233858184966173025932551330965102374046091140 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.03095242,
1.58710829,
-0.01519575
],
[
-0.04330162,
0.0494196,
0.03464237
],
[
0.49031761,
-0.55475235,
-1.19022009
],
[
1.66180165,
-1.24532861,
-1.35458253
],
[
2.09292233,
-1.5945644,
-2.43774478
],
[
2.32098183,
-1.54243... | [
false,
false,
false
] | C5H8N2O | C5H8N2O | A8B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.3125,
0.5,
0.125,
0.0625
] | [
6,
6,
7,
6,
8,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1236"
] | null | data/MD/8305/MD_3844258920615407798638305.json | null | null | null | {"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"} |
PO_1003049111347042676213365 | 1003049111347042676213365238501087288235533868607922630337430412346256291209333287458238862192837431114624817455287065591803296522091888488896032205637774 | 2025-04-16T20:26:39 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,920.46806 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4647871653316137751312396 | 4647871653316137751312396100641689438782584341683665120255230650598132575112034831510562475754697579141314481334184801682605661800161272778346092943846741 | 585045929169720622072478075029401613675537440597922317381730475905305075533884704261088495138926613406676771339610992762413977816767399854471494158440013 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.28402528,
1.81536359,
-0.61323701
],
[
-0.03593177,
0.33988417,
-0.52380024
],
[
0.82380721,
-0.68551203,
-1.20693151
],
[
0.75273871,
-0.61489863,
0.25206033
],
[
1.93905876,
-0.17955036,
0.97787715
],
[
0.24273041,
-1.8939... | [
false,
false,
false
] | C5H10N2O | C5H10N2O | A10B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.2777777777777778,
0.5555555555555556,
0.1111111111111111,
0.05555555555555555
] | [
6,
6,
6,
7,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1643"
] | null | data/MD/8305/MD_3844258920615407798638305.json | null | null | null | {"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"} |
PO_1003228188317571539034508 | 10032281883175715390345081355159883522091800543304672060693939478112286386018005485740618141870410313143556033922217984144732013003713923769531357139237699 | 2025-04-16T17:54:59 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -9,305.660368 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1900873440065499266349207 | 1900873440065499266349207264098811788192641452232601386707795790842860532735014534217885439774019818119522199888089664871967849188099876724251013453720700 | 1947229753208649907528612184521518491742700745754168114306593019991700395555012531467788562765759915851295142289682137894709570108529874209261133748905777 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.831127,
-0.941637,
0.507328
],
[
-1.424149,
0.203011,
-0.390569
],
[
-0.808417,
1.446754,
0.181561
],
[
-0.028976,
0.521628,
-0.629691
],
[
1.031278,
-0.25947,
-0.152096
],
[
2.030058,
0.486719,
0.441957
],
[
1.... | [
false,
false,
false
] | C4H8N2O | C4H8N2O | A8B4C2D | [
"C",
"H",
"N",
"O"
] | [
0.26666666666666666,
0.5333333333333333,
0.13333333333333333,
0.06666666666666667
] | [
6,
6,
6,
7,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3917"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4908292658156143670694660 | 4908292658156143670694660036497086713209170298150973535460101089746509257231186880607684312958978179034429445442267348497406322733274113600031567658796596 | 2025-04-16T17:08:59 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -12,389.840122 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1002219665173520715073638 | 10022196651735207150736382330628945731354473342934022065602195897073865008947755672263339022081189119105767806090447216154082703896356369714747279401134030 | 11037661962001497787980063447631628320262505536022758024837749332565747927046903813389414285809787549831138366073844548676926616339354255626655200447427060 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.429635,
1.75182,
0.145497
],
[
0.693805,
0.416796,
-0.013163
],
[
0.175399,
-0.178172,
1.319121
],
[
-1.206321,
-0.500028,
1.046266
],
[
-1.457024,
-0.000489,
-0.188584
],
[
-2.734226,
-0.200352,
-0.618458
],
[
-... | [
false,
false,
false
] | C5H8N2O2 | C5H8N2O2 | A8B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.29411764705882354,
0.47058823529411764,
0.11764705882352941,
0.11764705882352941
] | [
6,
6,
6,
8,
6,
7,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1620"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4909238718323528157755655 | 4909238718323528157755655434236504869816392770503317999596508558412277184663136924938451384363806768886253932404863765793955479467797313521561182349442851 | 2025-04-16T16:31:50 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -10,374.945562 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8897268964040079245489600 | 8897268964040079245489600017989952337421904042538466045658861238891999316539840096204964551020987063632008975320541724001464832293273774348040013804002862 | 4770216302258481346089046082128969776629923091747203174204033547160055800670716562440133411305377661609932584374819569258311573914293669550642155238769780 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.071777,
-0.462836,
-0.33458
],
[
-1.644317,
0.076379,
-0.326813
],
[
-1.598814,
1.465242,
0.002933
],
[
-0.726925,
-0.714318,
0.625096
],
[
0.635696,
-0.202083,
0.734582
],
[
1.474217,
-0.49419,
-0.423779
],
[
2... | [
false,
false,
false
] | C5H10N2O | C5H10N2O | A10B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.2777777777777778,
0.5555555555555556,
0.1111111111111111,
0.05555555555555555
] | [
6,
6,
8,
6,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3456"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4913252489781592661631796 | 4913252489781592661631796623674356079182231196818136791018509688701617232859214977158752682491621489203664282415094042023888910570299503019271693232814529 | 2025-04-16T16:03:53 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -13,367.573608 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5889506685369599581012142 | 5889506685369599581012142843551242652937098682695488599092659324247726334764889917595438466244111055089415032394367740900371569082976316357317197166373204 | 1106237032019802645181112193986158578733055907185127109927471915822104236282525827541249417010627665916499427267613986027091217018514118774828941534937472 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.43633,
-0.777436,
-0.015008
],
[
-1.118081,
-0.543807,
0.383286
],
[
-0.148969,
-1.480224,
-0.330957
],
[
1.194979,
-1.18645,
0.084522
],
[
1.627581,
0.094874,
0.016895
],
[
2.841132,
0.444716,
0.053332
],
[
0.6... | [
false,
false,
false
] | C4H6N2O3 | C4H6N2O3 | A6B4C3D2 | [
"C",
"H",
"N",
"O"
] | [
0.26666666666666666,
0.4,
0.13333333333333333,
0.2
] | [
8,
6,
6,
8,
6,
7,
7,
6,
8,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"CHON_2868"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4915095371684390568680021 | 4915095371684390568680021753742732035711764413416179307271348828569098832251995664122410083519472169979074714306690560210957713825416261556098078456102298 | 2025-04-16T16:33:14 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -8,735.245421 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1320605443847375268283620 | 13206054438473752682836202165985908967124074826559749650111277296216537913625946408739342353097224060365204333173604945626838656784378381119464175664994245 | 4956270525243961449875100990633272525418908278072298824810506644517764982130130622920910473433073202688465227536182756729113666901497636370276082133498726 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.332867,
-1.024855,
0
],
[
1.259487,
0.268992,
0
],
[
0,
1.066247,
0
],
[
-1.300145,
0.258495,
0
],
[
-1.106933,
-1.236686,
0
],
[
0.114857,
-1.786575,
0
],
[
0.024019,
2.31034,
0
],
[
2.173231,
... | [
false,
false,
false
] | C5H5NO | C5H5NO | A5B5CD | [
"C",
"H",
"N",
"O"
] | [
0.4166666666666667,
0.4166666666666667,
0.08333333333333333,
0.08333333333333333
] | [
7,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3469"
] | null | data/MD/3492/MD_2464610594995880892303492.json | null | null | null | {"method_functional": "B2PLYP", "hash": "2464610594995880892303492282372792930755401040451350126711327069036909538543616125926190056157055395490894612276934186413839519756195025814790581938912972", "id": "MD_2464610594995880892303492"} |
PO_4919434451424709023836731 | 4919434451424709023836731880391680455310233067475682781217206364678199033021063699945521237037485032553249540003076377166702786728314109033117833783839872 | 2025-04-16T21:22:14 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,952.528257 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8961280753096111654927935 | 8961280753096111654927935234408088800107247527209316370042867650046913596408732751513622027895656298204338279826117049845501829777416684363034944519033221 | 911870466037024916730389851452455680589223282294512700020788203288073272327742837279121263640798155529323868141290507167863452655951554927032132779931613 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.831083,
-0.055647,
-0.822411
],
[
2.870443,
-0.083001,
-0.18262
],
[
1.668471,
-0.143273,
0.651
],
[
0.62337,
0.554692,
0.001996
],
[
-0.61641,
0.4359,
0.687168
],
[
-1.659831,
1.2273,
-0.121595
],
[
-2.605072,
... | [
false,
false,
false
] | C6H9NO2 | C6H9NO2 | A9B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.5,
0.05555555555555555,
0.1111111111111111
] | [
7,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1708"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4920833151402464535974813 | 4920833151402464535974813950429794207317241086825860476283796950042428266978528096427647826013527448041031096952993164338966982110918845947565175386251687 | 2025-04-16T16:45:28 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -10,905.956622 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1208157430081864521498030 | 12081574300818645214980307739680465734055816646046251723254329059590275649993142318193058010348589201694551950440581009009415750989851310755548458672018777 | 12198933316142931863768379107544314937539647912290828319030930312781466889677684788339056577758197597323667141085620244169660897597087438185466608044793685 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.149887,
1.552492,
0.001255
],
[
-2.532542,
0.112546,
-0.005653
],
[
-2.979816,
-1.130672,
-0.003023
],
[
-1.054348,
0.203641,
-0.005213
],
[
-0.16311,
-0.989963,
0.004479
],
[
1.23661,
-0.555093,
0.003518
],
[
2... | [
false,
false,
false
] | C7H7NO | C7H7NO | A7B7CD | [
"C",
"H",
"N",
"O"
] | [
0.4375,
0.4375,
0.0625,
0.0625
] | [
6,
6,
7,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3704"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4918920348550394532753858 | 4918920348550394532753858530411207261897873966805926779321975992814693622374061605489340097936280277660155948877397338161279279485531041598826444701018423 | 2025-04-16T18:07:46 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -12,687.723858 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5883771811737383362392511 | 5883771811737383362392511940658074301771008234792680330031269778849785578366777790625636632102286302982334173252602210111718061416420344750096718219625492 | 9950209442501082933342487235292498211150035097892518161278874964673043946015570601085170185701264700256327850447478028700835948202722885073192567084949902 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.047962,
1.830554,
-0.473185
],
[
0.613911,
0.704079,
-0.197392
],
[
0.157265,
-0.602364,
-0.227409
],
[
-1.133581,
-1.054031,
-0.502771
],
[
-2.260095,
-0.487943,
0.033221
],
[
-2.235997,
0.570982,
0.741511
],
[
... | [
false,
false,
false
] | C3H5N5O | C3H5N5O | A5B5C3D | [
"C",
"H",
"N",
"O"
] | [
0.21428571428571427,
0.35714285714285715,
0.35714285714285715,
0.07142857142857142
] | [
8,
6,
6,
7,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1
] | 14 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3327"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4923472450112628433890002 | 4923472450112628433890002283004097876390019988154200004837091112088393448981540700422730116529322627023715229659918349926028395887038447774881342097246923 | 2025-04-16T19:02:27 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,743.406528 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4265977068165613134749455 | 4265977068165613134749455085591005975725392382402978868909532237863361371994596273592629544365964458617808466517052197468694633034789178077477504114324712 | 7509476707944361684187415926151047924059125736595763730631845560683895909845685108525070582740114431084231356436169500341186023051848700388492096787507300 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.16045658,
1.32915557,
0.14237883
],
[
0.01211054,
-0.0669859,
0.09609752
],
[
-1.09828084,
-0.65392015,
-0.05690454
],
[
-2.53524568,
-0.22606503,
-0.2647426
],
[
-2.84588329,
-1.70944877,
-0.69118481
],
[
-1.4042564,
-2.12... | [
false,
false,
false
] | C6H7NO | C6H7NO | A7B6CD | [
"C",
"H",
"N",
"O"
] | [
0.4,
0.4666666666666667,
0.06666666666666667,
0.06666666666666667
] | [
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"CHON_4985"
] | null | data/MD/9866/MD_1050083842533186217009866.json | null | null | null | {"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"} |
PO_4923109635929405244786231 | 4923109635929405244786231150429301048313667722286739209772626801250384281465204771116135500845428256426730219537483389109572624817996633678419956314638332 | 2025-04-16T17:06:11 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,353.663208 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3526780391729910815803814 | 352678039172991081580381436190489448433440588316537565059890543508184414219355154032298901819746147536458573496933470546938393493681039386572255064597199 | 4798936018330333167189126754487742073551051220166776492131270901510865860263921734609300297769128067573041013677793892245558257447904083464494514787773597 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.32181,
1.549,
-0.385823
],
[
0.768363,
0.24599,
0.18886
],
[
-0.435671,
-0.229975,
-0.475752
],
[
-1.671232,
-0.070394,
0.130233
],
[
-2.743102,
-0.342997,
-0.704885
],
[
-1.806756,
0.29347,
1.282737
],
[
1.79798... | [
false,
false,
false
] | C4H8N2O2 | C2H4NO | A4B2CD | [
"C",
"H",
"N",
"O"
] | [
0.25,
0.5,
0.125,
0.125
] | [
6,
6,
7,
6,
7,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3820"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4923901378932119654833605 | 4923901378932119654833605740708507396842959808843153569898655792124550556966882779705797491642446526143473920487249509152627651797550811197138218893504204 | 2025-04-17T17:35:57 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -10,881.559447 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6882475605728521501692439 | 6882475605728521501692439028872108334472507268260341403559479282729290002484834111393523718407591531966256270874102365702013939764003546849058299512278888 | 5272526606955708999504654649581661572647110474622410764576460106233561763079595093911255121740737082934035270958472988487534631991460719314620262857757752 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.780491,
-1.344903,
0.378769
],
[
0.768841,
-0.319455,
-0.038146
],
[
1.156903,
1.034021,
-0.656631
],
[
0.184417,
1.73075,
0.162354
],
[
-0.21053,
0.512686,
0.82728
],
[
-1.288489,
-0.231527,
0.061654
],
[
-2.538... | [
false,
false,
false
] | C5H7NO2 | C5H7NO2 | A7B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4666666666666667,
0.06666666666666667,
0.13333333333333333
] | [
6,
6,
6,
8,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1131"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4933473261303542328101820 | 4933473261303542328101820107679053720447796698749746046613583273524997605817966797423658279588826339985964465897433778649001110494244472077227194002645268 | 2025-04-16T20:15:53 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -8,785.124236 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2037549299099764916978943 | 2037549299099764916978943246592969803878389356228319629472274230406777554098915323503943589062544685236361096184625799343737645538216590590653818813957308 | 11604034410583491686899048869809112157051099659492505800733312341964178881651040749953786925590593235237601377027696567505451051000542374915534090157882702 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.019224,
-1.879526,
0
],
[
-1.123156,
-1.181041,
0
],
[
-1.195034,
0.210799,
0
],
[
0,
0.933301,
0
],
[
1.206353,
0.229078,
0
],
[
1.153635,
-1.160144,
0
],
[
0.054538,
2.292334,
0
],
[
-2.040092,
... | [
false,
false,
false
] | C5H5NO | C5H5NO | A5B5CD | [
"C",
"H",
"N",
"O"
] | [
0.4166666666666667,
0.4166666666666667,
0.08333333333333333,
0.08333333333333333
] | [
7,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"CHON_2217"
] | null | data/MD/3492/MD_2464610594995880892303492.json | null | null | null | {"method_functional": "B2PLYP", "hash": "2464610594995880892303492282372792930755401040451350126711327069036909538543616125926190056157055395490894612276934186413839519756195025814790581938912972", "id": "MD_2464610594995880892303492"} |
PO_4931798979440742606361629 | 4931798979440742606361629448708521851765380488090261318483600727043251212336206821964107782426173784196752461264777800372098667587208117187508665709760134 | 2025-04-16T17:29:43 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,409.79019 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8202861248454711374981553 | 8202861248454711374981553769409978532300350795339260896133896708668067818524267177578002351509488527944190074532437454203213961949704297790475924310152895 | 11404792585732686478000617092816505559525974107318251598949882022298809385337493820900727470239816259500140445949010216461126639669576329000571823395721464 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.482289,
0.650158,
-0.074079
],
[
-2.583708,
-0.442459,
-0.224045
],
[
-1.313979,
-0.207978,
0.161573
],
[
-0.430239,
-1.090892,
0.013196
],
[
0.910308,
-0.825374,
0.471757
],
[
2.066038,
-0.905349,
-0.565095
],
[
... | [
false,
false,
false
] | C6H10N2O | C6H10N2O | A10B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.3157894736842105,
0.5263157894736842,
0.10526315789473684,
0.05263157894736842
] | [
6,
8,
6,
7,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"CHON_2638"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4937974769234136465409050 | 49379747692341364654090502348095122117766101080715477186170054881992115574669080359276246367290345879167875386543469202936050716493875563436917763143754 | 2025-04-16T16:04:50 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -10,941.954425 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1145086516493121974859318 | 11450865164931219748593188250317455278108192127281364896567819396068356065016586219619405923925070071955911293392585025501865954382040859892623882099534767 | 7210381955446965368143934771850219673111590143476452295621824118566446176989751347106698517139617224689013722186602655473387974942448847237892548816570038 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.157865,
1.445933,
-1.101066
],
[
-0.746184,
1.352326,
0.171645
],
[
-1.665548,
0.196671,
0.495883
],
[
-1.683223,
-1.010162,
-0.429535
],
[
-0.198443,
-1.367821,
-0.673795
],
[
0.57345,
-0.810415,
0.57108
],
[
1... | [
false,
false,
false
] | C7H9NO | C7H9NO | A9B7CD | [
"C",
"H",
"N",
"O"
] | [
0.3888888888888889,
0.5,
0.05555555555555555,
0.05555555555555555
] | [
8,
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1989"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1002119439627048489836218 | 10021194396270484898362188986391106980101375815846134195828192384128972554204142209685748829472517205803442806433664324668053784659674873595719353779955346 | 2025-04-16T16:49:30 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -6,664.677099 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6596389030539293428427834 | 6596389030539293428427834741883376657224709443927860273052689197877952887218032876915704905716726805533097166401171843665097956450819306353130521516678246 | 2640984518413737397200217209415427771634565485688179114240633186949800307741958672267417010220893494472769253048269530711471885554936344888680972417510238 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.306031,
0.302537,
0
],
[
0,
0.873621,
0
],
[
1.983283,
1.153693,
0
],
[
1.457136,
-0.314705,
0.88866
],
[
1.457136,
-0.314705,
-0.88866
],
[
-1.027727,
-0.020203,
0
],
[
-0.692456,
-1.148381,
0
]
] | [
false,
false,
false
] | CH3NO2 | CH3NO2 | A3B2CD | [
"C",
"H",
"N",
"O"
] | [
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.2857142857142857
] | [
6,
8,
1,
1,
1,
7,
8
] | 7 | 4 | 0 | [
0,
0,
0
] | [
"CHON_193"
] | null | data/MD/6579/MD_4295366278907444114466579.json | null | null | null | {"method_functional": "HYB_MGGA_XC_M06_2X", "hash": "4295366278907444114466579837137250419298155289127740711331482972467119740842486848300105064000755588646154250027115377946825261462423371334548333164609418", "id": "MD_4295366278907444114466579"} |
PO_4922452804398893093127272 | 492245280439889309312727210107447113429859554978264355992030780641831903698904008016550201551575068386466929739740388715313413331366187894766011605351778 | 2025-04-16T17:31:44 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -2,026.274281 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1210103255869048787452532 | 12101032558690487874525324411112585045756799293028784283901587013921941398197525491708807242924269354137019396737160781764784505068277042511175016961994523 | 5021909478912085199712270589983236317938231631377269249599528368067262396077176844790709489705839591239021315279829852513263553223836355557592100055615195 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.09084438,
-0.02221449,
0.05647009
],
[
0.00303568,
1.17595347,
0.00477288
],
[
1.30328939,
1.94669479,
-0.01702543
],
[
1.37196071,
2.8594461,
-1.2479057
],
[
2.52910723,
3.69944613,
-1.2172875
],
[
2.90933164,
4.1530145,
... | [
false,
false,
false
] | C5H7NO2 | C5H7NO2 | A7B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4666666666666667,
0.06666666666666667,
0.13333333333333333
] | [
8,
6,
6,
6,
8,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"CHON_280"
] | null | data/MD/9866/MD_1050083842533186217009866.json | null | null | null | {"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"} |
PO_4925314923693557783669920 | 4925314923693557783669920004789822159052394974619280566833447084397450683654742024901540377242635316010504875479581796212657392585907100424493932371490794 | 2025-04-16T18:06:19 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,009.022666 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3274544442690681382519461 | 3274544442690681382519461540561877273716671761980403106701450789516800020541573892427322485823391830045155820261990192821438039796820498894694619811679566 | 4390955262491674616061624205820312581343981106503085905293181592926550207063954218018846288861576841348773200672084974555644372645010437519750356755821300 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.374479,
-0.001414,
0.032401
],
[
2.010107,
-0.653745,
0.246866
],
[
0.85755,
0.297012,
-0.067423
],
[
1.019751,
1.466635,
-0.381868
],
[
-0.386537,
-0.235903,
0.05519
],
[
-0.893887,
-1.610002,
0.106209
],
[
-2.3... | [
false,
false,
false
] | C7H13NO | C7H13NO | A13B7CD | [
"C",
"H",
"N",
"O"
] | [
0.3181818181818182,
0.5909090909090909,
0.045454545454545456,
0.045454545454545456
] | [
6,
6,
6,
8,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"CHON_2658"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4925033512218491691322036 | 4925033512218491691322036452513501236204299452202765111745610952128101493420278172539077379279060157444424399686192397907484393231700656945019016611211334 | 2025-04-16T19:03:57 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,776.608958 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1274311217578977269232101 | 12743112175789772692321010774003144927666060452579545112455412690342478792806074839884708988154230591946962285947837932954885547664215999144323451588842948 | 10763825642131151149496460966888187677584905023518040906043341493124309112033359199389364125521746848192982001808134787696638739292776059689854954991726646 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.13538046,
1.42530177,
-0.08064184
],
[
-0.02979098,
-0.02602298,
-0.05014933
],
[
0.06826651,
-1.22652165,
-0.03374806
],
[
0.16107413,
-2.68814085,
0.0036216
],
[
-1.13366692,
-3.29449327,
0.03427296
],
[
0.90884069,
-3.23... | [
false,
false,
false
] | C6H9NO | C6H9NO | A9B6CD | [
"C",
"H",
"N",
"O"
] | [
0.35294117647058826,
0.5294117647058824,
0.058823529411764705,
0.058823529411764705
] | [
6,
6,
6,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"CHON_2464"
] | null | data/MD/9866/MD_1050083842533186217009866.json | null | null | null | {"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"} |
PO_1003582630890616960165287 | 10035826308906169601652874425810916296111767127554008795409134795472896664591447533432579724256665534090777000091753844028594423926352074869634610765531739 | 2025-04-16T21:12:08 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,987.794282 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1557345098018223708687870 | 155734509801822370868787049612923635311588726030117726925547550017964899658411332154338540879690861039053074099326395966577906036109158476354180927940 | 6030878696929281026336669450201882546639045423823303714536871497897398830520440780630983378112535637570187271917631962111104232115920814604595591327350263 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.09155665,
0.84311159,
0.56145702
],
[
-0.33854006,
0.55882701,
-0.77505411
],
[
0.42626018,
-0.34824623,
-1.42484668
],
[
0.83306781,
-1.63290329,
-1.15245271
],
[
0.59282135,
-2.38176312,
0.02002703
],
[
1.5900611,
-2.11381... | [
false,
false,
false
] | C4H7N3O | C4H7N3O | A7B4C3D | [
"C",
"H",
"N",
"O"
] | [
0.26666666666666666,
0.4666666666666667,
0.2,
0.06666666666666667
] | [
6,
8,
6,
6,
7,
7,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3687"
] | null | data/MD/8305/MD_3844258920615407798638305.json | null | null | null | {"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"} |
PO_1003454901293850181348304 | 10034549012938501813483049978527673118631222038765789080200448633403594318023007994889599383946435838989223994725643368337015483252628594954024884203738654 | 2025-04-16T21:28:46 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,376.587351 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1940765974149647277905648 | 1940765974149647277905648461045341437243146573227388534448042266297848258964627498578179604792414836322526808801721752592527216029547260045089070175465378 | 4822737675561415226738302992086290474242495721282865760783119566703571845483235863229376321698580452064357574519040823349558159803373225747783378995229151 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.454944,
-0.239997,
0.795639
],
[
1.494735,
-0.027933,
-0.370038
],
[
0.565629,
-1.18432,
-0.472227
],
[
-0.569312,
-0.660218,
-0.674768
],
[
-1.724445,
-1.036507,
-0.061141
],
[
-1.635625,
-0.051764,
1.02623
],
[
... | [
false,
false,
false
] | C6H8N2O | C6H8N2O | A8B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.35294117647058826,
0.47058823529411764,
0.11764705882352941,
0.058823529411764705
] | [
6,
6,
7,
6,
8,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1974"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1004347879260905113973507 | 10043478792609051139735079717948408893857569459672371354603106820534067702686057176887967307623263357227460275709598603522200601795101140041740551555158503 | 2025-04-16T18:34:37 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -10,949.629684 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1205157019712817754001054 | 12051570197128177540010540285489625777130047386085469599745673959685724091963412312921064618904212971782593311219763911149540896039805053220862389939704961 | 12139370417717236237045581592681551974887860345431087789666793113556548485005177685844153615187311992586625010514127526010063323862858963578562391707715592 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.14354,
1.83305,
0.211773
],
[
-0.431279,
0.624755,
-0.153415
],
[
0.933444,
0.806969,
-0.673478
],
[
2.050179,
0.434076,
0.313947
],
[
2.291394,
-0.949754,
0.399313
],
[
-0.952925,
-0.631091,
-0.114025
],
[
-2.4... | [
false,
false,
false
] | C5H11NO2 | C5H11NO2 | A11B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.2631578947368421,
0.5789473684210527,
0.05263157894736842,
0.10526315789473684
] | [
6,
7,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3176"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1004350768555291885573271 | 10043507685552918855732718805455972283606005483205873069121894876404720319943996908969590374323920305735392959770885637148841221043465771079284991802293277 | 2025-04-16T17:55:33 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -12,791.825947 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1975238634112178309667820 | 1975238634112178309667820836514440801261840272788657119224921820681777309239729837995871654909556533362406179108355878847034077164873640544775435081185547 | 12589807783846594429060136915631689877993468620104179830469406499261555738917123687373958882657886339338122072946541133151442125171147870853191056199388163 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.771893,
0.412909,
-0.044511
],
[
-2.630665,
-0.4673,
0.111614
],
[
-1.494543,
0.021154,
-0.068558
],
[
-0.402526,
-0.817463,
0.043156
],
[
0.816587,
-0.273812,
0.021421
],
[
1.072991,
1.011512,
0.0756
],
[
2.476... | [
false,
false,
false
] | C4H5N3O2 | C4H5N3O2 | A5B4C3D2 | [
"C",
"H",
"N",
"O"
] | [
0.2857142857142857,
0.35714285714285715,
0.21428571428571427,
0.14285714285714285
] | [
6,
7,
6,
8,
6,
7,
8,
6,
7,
1,
1,
1,
1,
1
] | 14 | 4 | 0 | [
0,
0,
0
] | [
"CHON_2262"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1004701269394701029946766 | 10047012693947010299467669807362343839743311721847854975423895689714454587045997833807760334415590375473510990345269577243530150015365049355319053030916445 | 2025-04-16T21:52:07 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -9,837.235912 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4046173323082036340716175 | 4046173323082036340716175547013963845768906231088542219649882672571489943334341962042842557785842915816886805075104461260303311532550592795654540405566986 | 834106337657854695505734232422659728107493994209160920255924643562174358873192538534280124808450941234268605142649235665291333979051109546418002771097696 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.109132,
1.536867,
0.241695
],
[
0.505927,
0.201166,
0.230917
],
[
-0.068722,
-0.712807,
1.289809
],
[
-0.614323,
-0.775071,
-0.127977
],
[
-1.925373,
-0.265577,
-0.415092
],
[
-2.989973,
0.11583,
-0.655917
],
[
1... | [
false,
false,
false
] | C6H5NO | C6H5NO | A6B5CD | [
"C",
"H",
"N",
"O"
] | [
0.46153846153846156,
0.38461538461538464,
0.07692307692307693,
0.07692307692307693
] | [
8,
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"CHON_4888"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1004614453896642271988653 | 10046144538966422719886530948158472391876798735092684059885237877849590002757585150764431920400607989865497034381444636770940797945796019744284342471315266 | 2025-04-16T20:42:25 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,745.193261 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4444534553299896943369205 | 4444534553299896943369205464139715303161915867548066330410413071435814032789541961050022551383500214782841386766664916955979801783964833141926665720582514 | 10790656783855467376234621965446410498210115265220913747339990182461447294423655924431185673062878981284664111131815299386411665332503779819749632489934808 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.06159993,
-1.10810766,
-0.4542817
],
[
-0.06036272,
0.0256779,
-0.23383547
],
[
-0.04871097,
1.4602116,
0.06541795
],
[
1.34694121,
2.00855031,
0.1951341
],
[
2.41545584,
1.69028726,
1.25556289
],
[
2.98347465,
3.13900513,
... | [
false,
false,
false
] | C6H7NO | C6H7NO | A7B6CD | [
"C",
"H",
"N",
"O"
] | [
0.4,
0.4666666666666667,
0.06666666666666667,
0.06666666666666667
] | [
7,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3541"
] | null | data/MD/9866/MD_1050083842533186217009866.json | null | null | null | {"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"} |
PO_1005874848210581359997005 | 10058748482105813599970056079349053325877730748430681961438550204607066537261813522481427230370914254980735258515660548205532264275390305388568549376557816 | 2025-04-16T16:00:45 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,042.605331 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9240901983342023012886023 | 9240901983342023012886023057806854432550251095860777048604351535173644766118369369056250319550953289885487622564424202456245710454343398361885221249652673 | 7592163544217624036806635342053771676027812204601143339119696424263796261427788740924849677944926142400666905622395043697408519218610959550546244225999647 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.603065,
-0.281722,
-0.045617
],
[
2.160495,
0.206857,
-0.20358
],
[
1.128535,
-0.892539,
0.067365
],
[
-0.335266,
-0.455443,
-0.116175
],
[
-1.305547,
-1.639262,
0.043519
],
[
-2.765533,
-1.298076,
-0.262306
],
[
... | [
false,
false,
false
] | C7H15NO | C7H15NO | A15B7CD | [
"C",
"H",
"N",
"O"
] | [
0.2916666666666667,
0.625,
0.041666666666666664,
0.041666666666666664
] | [
6,
6,
6,
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"CHON_2993"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1005949731819299885052125 | 10059497318192998850521255080426261685625730136519361275332881573146205973375635069873625834438706144786084599452249032963197494305483282363526421489117063 | 2025-04-17T17:56:16 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,920.056358 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1336795867191720625176588 | 1336795867191720625176588712062669709765658052393685268797188939910952926185661831781183579054396688092207922897581037972353633193065440551438814740717177 | 2371057233073756706757710768204051724272932617535317853848116794210252947477429262654792714596204722279164679694269862940927100614373272912349978342905493 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.34166697,
1.7644832,
-0.16154404
],
[
-0.01373797,
0.28556096,
0.00046285
],
[
-1.46250822,
0.1467165,
0.18510513
],
[
-2.01637155,
-0.86435806,
0.89664316
],
[
-1.39592186,
-1.76652582,
1.4280535
],
[
0.49415573,
-0.5488731... | [
false,
false,
false
] | C5H10N2O | C5H10N2O | A10B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.2777777777777778,
0.5555555555555556,
0.1111111111111111,
0.05555555555555555
] | [
6,
6,
7,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3129"
] | null | data/MD/8305/MD_3844258920615407798638305.json | null | null | null | {"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"} |
PO_1005932994148856667600377 | 10059329941488566676003775563882420705333847953294687108302146706798829145913194312218034450344601479766989555209424898213300807202582840531577934950837843 | 2025-04-16T18:24:27 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -10,974.364055 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2030493714836030073110101 | 203049371483603007311010169335161291972003909541791181252780629279437681573493556813020056366272997530709551243057681680082862337607941581384585044060380 | 12803453980932958268043175962947475150927506853106208135189288644622145474745573230474114263995787392202056294588645702242687704476941188259445953761739416 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.018385,
-0.4648,
-0.342358
],
[
1.524014,
-0.800489,
-0.303425
],
[
0.734926,
0.026336,
0.723458
],
[
0.537838,
1.534849,
0.269539
],
[
-0.715736,
1.583623,
-0.546961
],
[
-1.33819,
0.568882,
-0.133545
],
[
-2.32... | [
false,
false,
false
] | C7H11NO | C7H11NO | A11B7CD | [
"C",
"H",
"N",
"O"
] | [
0.35,
0.55,
0.05,
0.05
] | [
6,
6,
6,
6,
7,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"CHON_158"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1004912583477303476311767 | 10049125834773034763117674921059679999833299214368224156833203437993123764981522398296971290971506724842803792409529280621545920026944144788726786454545638 | 2025-04-16T16:06:34 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,952.836297 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6930426935828399423910586 | 6930426935828399423910586343102662849583195137093296620980534190057473271589653370230714757095595063392701246849080449263664720771610190249238690514922301 | 6959570339897092549417004734496403285429852536539415936446502649576747306029376869241896298452798307818249056080649603170367727937653445447329128933065056 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.301715,
-1.298071,
0.084077
],
[
1.077398,
-0.540432,
-0.022796
],
[
-0.207471,
-1.170319,
-0.254464
],
[
-1.196359,
-0.011744,
-0.123053
],
[
-2.626785,
-0.146523,
-0.395575
],
[
-2.13815,
-0.100892,
0.949498
],
[
... | [
false,
false,
false
] | C6H9NO2 | C6H9NO2 | A9B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.5,
0.05555555555555555,
0.1111111111111111
] | [
6,
7,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3596"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4941665506268998284504672 | 4941665506268998284504672342456644396526638189169030174650059057472833876449745792831974368727804361829487451937930912186892538951450874544508445293063169 | 2025-04-16T20:05:02 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,714.565864 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1070408562949332214491039 | 10704085629493322144910399312587844230576481127485383671311040847035027532944910716552144364016644267361867555751484625062912829002630682080572201338992905 | 2391291930366070017019397402186959838731261802190710595875548470597941763846724322623079573468375122229919762729195972174346031877183811624578122304397922 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.04118602,
-1.14523474,
0.52122738
],
[
-0.00966156,
-0.015544,
0.28328126
],
[
0.02722183,
1.42099427,
-0.01879902
],
[
1.41360696,
1.96844926,
-0.13624831
],
[
2.12904396,
2.46739458,
-1.17867344
],
[
3.40519714,
2.8442534... | [
false,
false,
false
] | C6H5NO | C6H5NO | A6B5CD | [
"C",
"H",
"N",
"O"
] | [
0.46153846153846156,
0.38461538461538464,
0.07692307692307693,
0.07692307692307693
] | [
7,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"CHON_37"
] | null | data/MD/9866/MD_1050083842533186217009866.json | null | null | null | {"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"} |
PO_4944681664502148718844524 | 4944681664502148718844524417884190577758713432465916718549448149252211259983759960573941331778262602711174948434084254878246666894154601539352843185792431 | 2025-04-16T18:47:34 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,984.050975 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9254526061025855064961457 | 9254526061025855064961457112022075661926327983366678221271279201215908965968618820108044863018240257043203145053173199020349204389347784702926505466626744 | 6446481862504198291557133971278568447829824351947015715733174763788660553650577673578542981083755383048728455918897930080570054577009854035522129596273434 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.032977,
-1.215301,
-0.286924
],
[
-1.238118,
-0.000002,
-0.184548
],
[
-2.032899,
1.215351,
-0.286873
],
[
-0.382817,
-0.000046,
0.956618
],
[
0.944306,
-0.746918,
0.922225
],
[
1.446084,
-1.152297,
-0.321691
],
[
... | [
false,
false,
false
] | C6H11NO2 | C6H11NO2 | A11B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.3,
0.55,
0.05,
0.1
] | [
6,
7,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"CHON_4000"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4944915584188740366635147 | 4944915584188740366635147187299054167400480626565202395279184141495040715119955609590785518747688532965326195466207882086795270339866106639146368012939127 | 2025-04-16T16:56:41 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -13,332.051359 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9133512321448324253034215 | 913351232144832425303421505841284307670113717821350655749360152688485432756203596187531405701385707241182719078318645465992806422848056666952668816174170 | 11599680895469017729105736963045301758025022517520513990144612181031474010216635209262346624921763567721365999095328198495444116158394712923406314571529514 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.154037,
-0.347846,
-0.00027
],
[
-1.81936,
-0.767274,
-0.000036
],
[
-0.916667,
0.454556,
0.000141
],
[
-1.312979,
1.593623,
0.000136
],
[
0.547095,
0.181499,
0.000054
],
[
1.612081,
1.03155,
-0.000145
],
[
2.74... | [
false,
false,
false
] | C4H4N2O3 | C4H4N2O3 | A4B4C3D2 | [
"C",
"H",
"N",
"O"
] | [
0.3076923076923077,
0.3076923076923077,
0.15384615384615385,
0.23076923076923078
] | [
8,
6,
6,
8,
6,
6,
7,
7,
8,
1,
1,
1,
1
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3508"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4943925474102776109486498 | 4943925474102776109486498785688457435121616309979026542908865563708022074328678006228239713510381981624796834876140322455736435746280866631659466701954814 | 2025-04-16T21:43:16 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -12,827.236599 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1157580708100004763309815 | 1157580708100004763309815458919420880180897924432460736999930543224752451913436542816741329354440452907465015902273024221463846415447156619197069113460435 | 9508973938247546778641083352524565922257563265807379237379557936201231824150706133000459814245538224888141136253885228764081748917534604607127440694297659 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.426934,
-0.237641,
0.000104
],
[
-2.017506,
-0.566749,
0.000362
],
[
-1.040544,
0.352432,
-0.000091
],
[
-1.175922,
1.569155,
-0.000143
],
[
0.360643,
-0.30755,
-0.000151
],
[
0.504518,
-1.509462,
-0.000355
],
[
... | [
false,
false,
false
] | C4H7N3O2 | C4H7N3O2 | A7B4C3D2 | [
"C",
"H",
"N",
"O"
] | [
0.25,
0.4375,
0.1875,
0.125
] | [
6,
7,
6,
8,
6,
8,
7,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"CHON_580"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4945073008968828338950534 | 4945073008968828338950534897583935878693860714540919381612072108949506676819343038186681322175423211387378124979431168347069216531302885796104388074220581 | 2025-04-17T17:56:16 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -10,907.231811 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6853031368504946055856911 | 6853031368504946055856911820860838466169563831415337982312799935637978382804936487641712311047732228422353286146143251117751741893411570451258316789241836 | 11147012035292652382413968260801483161573248339879389260409397363436263407246230731307210517723256299118340373011707933536912265252821992445944788593942954 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.445163,
1.726081,
-0.556083
],
[
-0.338941,
1.191249,
0.321764
],
[
-0.438357,
-0.066929,
1.161932
],
[
-1.441122,
-1.036038,
0.811597
],
[
-1.172313,
-1.408817,
-0.374096
],
[
-0.072297,
-0.907641,
-0.99208
],
[
... | [
false,
false,
false
] | C7H7NO | C7H7NO | A7B7CD | [
"C",
"H",
"N",
"O"
] | [
0.4375,
0.4375,
0.0625,
0.0625
] | [
6,
6,
6,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3699"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4960634419849755751114159 | 4960634419849755751114159041311209531022301713542228599928518885335780375784389909474353434802194235043413119010906407000416843124524154032530501748593522 | 2025-04-16T16:33:14 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -10,973.236369 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8795734920707344035398617 | 8795734920707344035398617536894216190925762398258803958294786565965386354875601727523686877670476411338402854719396168374224473038421060812131896679242569 | 9661597569074942447135985663108639083075335356232735892362337544661330333225264519933189855709709907592009100955328532899478077053435753034435529654908126 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.872903,
0.111285,
0.057892
],
[
1.577493,
0.472972,
0.483808
],
[
0.577882,
0.187876,
-0.456245
],
[
0.050991,
-1.223049,
-0.664453
],
[
-0.991856,
-1.481595,
0.368915
],
[
-1.096583,
-0.267908,
1.272907
],
[
-0.... | [
false,
false,
false
] | C7H11NO | C7H11NO | A11B7CD | [
"C",
"H",
"N",
"O"
] | [
0.35,
0.55,
0.05,
0.05
] | [
6,
8,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1208"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4951556930553742463330767 | 495155693055374246333076722713226109821976898360766541229099827407865928534445650370866713345883640901254784044959981168399676559506285771571041208965889 | 2025-04-16T15:23:03 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -9,902.056464 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8201789833301405879569117 | 8201789833301405879569117876488820033465664557568368689278618610162184086946760016046586542878106051226736042319908756651773254100525887046963125745481127 | 9008679514855893863904253191352426495777321555012322213324126547689245660112700680765901121363530564086063857887215761289452639395608855651110439647225614 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.539227,
-0.535216,
0.309411
],
[
-1.612835,
-0.007739,
-0.629102
],
[
-0.349408,
0.145329,
-0.113522
],
[
0.068912,
1.293015,
0.765821
],
[
0.748354,
1.053038,
-0.570578
],
[
1.754401,
-0.08383,
-0.663361
],
[
1... | [
false,
false,
false
] | C6H9NO | C6H9NO | A9B6CD | [
"C",
"H",
"N",
"O"
] | [
0.35294117647058826,
0.5294117647058824,
0.058823529411764705,
0.058823529411764705
] | [
6,
8,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"CHON_5143"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4951647672030279904540699 | 4951647672030279904540699351396106629211137590908268797282702607376752023901577038447261455225500064669970232997259908005224000912258811858636140675406088 | 2025-04-16T16:44:56 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -10,746.424933 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1069256867418218268547579 | 10692568674182182685475794804519384570348850064853904242269643094242800249845419657391090619957649552182253053112788580217690413253549972361007940644517301 | 5178308760533227373577406038156216916030728119958794967064939234436901402409274634025420635883560876041849086874072090122870781242290512802152185268722320 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.964751,
1.967181,
-0.049024
],
[
0.88327,
0.568716,
0.012848
],
[
1.799707,
-0.439643,
-0.012893
],
[
1.172414,
-1.680516,
-0.01069
],
[
-0.102252,
-1.434563,
0.027761
],
[
-0.364901,
-0.070448,
0.030308
],
[
-1.... | [
false,
false,
false
] | C4H5N3O | C4H5N3O | A5B4C3D | [
"C",
"H",
"N",
"O"
] | [
0.3076923076923077,
0.38461538461538464,
0.23076923076923078,
0.07692307692307693
] | [
7,
6,
6,
7,
6,
7,
6,
8,
1,
1,
1,
1,
1
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1023"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4951146044017207902144397 | 4951146044017207902144397464292907973996941652969172730713358830902457813003593388569058449050249944449102560369999008065378326863433577358834718385815152 | 2025-04-16T21:56:50 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,979.590583 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5807725992388375943928408 | 5807725992388375943928408901473973265352212710576922440941436351582049589139535056329881271965709458013860358435994332790804576764649505614053844457942186 | 13116023484363958161750474339777387306372370974111571959834997200125818414178911794139558105516909458154324827166192921261386301351652726381643298963307748 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.12702687,
1.59081782,
-0.03903534
],
[
-0.01405235,
0.07698576,
0.11889077
],
[
0.68327891,
-0.43418355,
1.28181008
],
[
2.05945716,
-0.44136819,
1.34597282
],
[
2.32857552,
-0.94849723,
2.50743742
],
[
1.19296123,
-1.270051... | [
false,
false,
false
] | C4H7N3O | C4H7N3O | A7B4C3D | [
"C",
"H",
"N",
"O"
] | [
0.26666666666666666,
0.4666666666666667,
0.2,
0.06666666666666667
] | [
6,
6,
7,
7,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1477"
] | null | data/MD/9866/MD_1050083842533186217009866.json | null | null | null | {"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"} |
PO_4964424581277167996205614 | 4964424581277167996205614710529727868636758645588883881945546713028995141742010468961129513594231938991492505510231644174574107531254283842201593827989313 | 2025-04-16T17:11:09 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -10,976.649977 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7030301718834414561859698 | 7030301718834414561859698089085201007941164892694889259646455870584351147838789285972090842169809474987565191519069254189307019723621705888106185075858320 | 11383074721202804724432593661109294296058887583827813254278841586679613766323332878664808638849511053928920063535891264297446036040285559580741871293864051 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.434511,
-0.625752,
0.630853
],
[
1.300054,
-0.486485,
-0.398364
],
[
0.253355,
-1.616731,
-0.315112
],
[
-1.089466,
-0.921498,
-0.036112
],
[
-2.152438,
-1.494201,
0.112234
],
[
-0.851745,
0.516184,
0.015367
],
[
... | [
false,
false,
false
] | C7H11NO | C7H11NO | A11B7CD | [
"C",
"H",
"N",
"O"
] | [
0.35,
0.55,
0.05,
0.05
] | [
6,
6,
6,
6,
8,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"CHON_2873"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1009066742448800018148529 | 10090667424488000181485291453834771533223252438780939359928751044290263614052475061482087336107833026356182628218938387430777125141071787928942274276002652 | 2025-04-16T21:22:14 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -9,868.748279 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1527421735034340658104360 | 1527421735034340658104360937856728728435282898036797144039023898922939705804200204567769044468214833768065464566015856116929788526222765944728154870334908 | 5660717809466626834963009569461431339259421971810929061713483511202783481934397314464874983553664237379754656002972959972275168718772014989484916921510066 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.976902,
1.377257,
-0.000018
],
[
0.713487,
0.813907,
-0.000054
],
[
0.43484,
-0.416615,
-0.921618
],
[
1.373103,
-1.178826,
0.000121
],
[
0.434731,
-0.416488,
0.921648
],
[
-0.773585,
-0.788158,
-0.000031
],
[
-1... | [
false,
false,
false
] | C6H7NO | C6H7NO | A7B6CD | [
"C",
"H",
"N",
"O"
] | [
0.4,
0.4666666666666667,
0.06666666666666667,
0.06666666666666667
] | [
8,
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"CHON_963"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1009114128382498772574523 | 10091141283824987725745236826859580983600374750486023059379469238604390387056982475723569431027635058811889147492478528487034338559768614209333512720077684 | 2025-04-16T17:49:42 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,411.677629 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4502603818323935648093683 | 4502603818323935648093683440545162225590263283528987456823035456133079720300913911986280618239058539242845605943071712072967638926281379775980216888365175 | 8022936776587640342496748377556057554698093626699018021867662071992082429366346419460294039244968383812229485916567469916850841232991546701608629470947864 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.163775,
0.846142,
0.63136
],
[
-2.987287,
-0.327084,
-0.336866
],
[
-1.648153,
-0.839628,
-0.578793
],
[
-0.653778,
-0.341669,
-0.004762
],
[
0.58573,
-0.859258,
-0.256109
],
[
1.673584,
-0.253476,
0.430713
],
[
... | [
false,
false,
false
] | C6H10N2O | C6H10N2O | A10B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.3157894736842105,
0.5263157894736842,
0.10526315789473684,
0.05263157894736842
] | [
6,
6,
7,
6,
8,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"CHON_153"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1009354295813694082801267 | 10093542958136940828012670765896454594907105377104462804635908140431659126667041608832642931387671788270386736555604569426114082346290073781083101698847657 | 2025-04-16T20:42:07 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -12,930.191357 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4741598929294893727886059 | 4741598929294893727886059274432057108189370519700876003899990124267781328259355155088552150734148563140925502623409625061263266400521563653222272855891520 | 3867514480341729288029788960440181392971894382903410875320371468246937197624659895520652991159797107058631678382473125042960720842192176336392265920318199 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.723025,
0.438872,
-0.24653
],
[
-2.762599,
-0.25203,
-0.095078
],
[
-1.609487,
0.208876,
0.430821
],
[
-0.497748,
-0.688061,
0.523724
],
[
0.60309,
-0.248484,
-0.441128
],
[
1.187307,
1.156207,
-0.132952
],
[
2.... | [
false,
false,
false
] | C5H7NO3 | C5H7NO3 | A7B5C3D | [
"C",
"H",
"N",
"O"
] | [
0.3125,
0.4375,
0.0625,
0.1875
] | [
8,
6,
8,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3414"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1009320326942258711594814 | 10093203269422587115948145176578531468971331656453919444633051679962455409894273131243835246240112857786011444881872876623534182963136369542377494743738690 | 2025-04-16T18:07:48 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -2,026.79813 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7350071957398186664574326 | 7350071957398186664574326965569257077635669214513328927147872543790605301151070212776113043203660138522901741083819388456818378230707581902996132425957628 | 5558805201352963859239118681993212680542121567207941505660724939613431786792030894083264002817544508759714289454985924444841184887216650293865960802256559 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.02542326,
1.25700225,
0.43060843
],
[
0.00825183,
0.10091145,
-0.29173751
],
[
0.97338973,
-0.22200307,
-0.96223996
],
[
-1.24892172,
-0.71964926,
-0.21526082
],
[
-1.51220326,
-1.69996591,
-1.31533875
],
[
-1.16670346,
-2.... | [
false,
false,
false
] | C5H7NO2 | C5H7NO2 | A7B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4666666666666667,
0.06666666666666667,
0.13333333333333333
] | [
7,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"CHON_4694"
] | null | data/MD/9866/MD_1050083842533186217009866.json | null | null | null | {"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"} |
PO_1009334080741858155208742 | 10093340807418581552087424162801445510135548774989552589797741552149135401590615415644168587833945818620195135817754621119497061676664548284614726309011954 | 2025-04-16T21:27:46 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -12,356.632277 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1245284415254895540374931 | 12452844152548955403749318397853336399719265930024932378490494165886256486584128591494786289944896934223148204946069957123311788774747041312636782280827087 | 4236415896924759869271771085669589018032911083093956643598319778719082604680848977137553340793034539462877928274218435091144197393289143985234361308184553 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.873723,
-0.582574,
-0.000693
],
[
-1.557243,
-1.095327,
0.000507
],
[
-0.63037,
0.078102,
0.000198
],
[
-0.881894,
1.414212,
0.000207
],
[
0.301255,
2.148021,
-0.000027
],
[
1.257753,
1.271417,
-0.0001
],
[
0.76... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
8,
6,
6,
6,
7,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"CHON_2509"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1009630862507523852957804 | 10096308625075238529578049521396709433266373831791751979102055057188360307815490916790113736409307493796889543214347467886440261983633304631319219416147477 | 2025-04-16T16:29:31 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,041.671548 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3511794376667961376298928 | 3511794376667961376298928759112510450812753820164574197411622110359871673732461630137455904691938641408906985598316055854165607641331200218456455995911814 | 3127906232024166447896706020703571812123199351654793379067043750089991327580106459178971873297686016266863653175495215410640747545265643541749805550628192 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.43114,
0.105143,
0.985723
],
[
3.128013,
-0.400285,
-0.429465
],
[
1.752174,
-0.409629,
-0.896437
],
[
0.817967,
-0.026354,
-0.148095
],
[
-0.460791,
-0.077189,
-0.579706
],
[
-1.45878,
0.534292,
0.255237
],
[
-1... | [
false,
false,
false
] | C7H15NO | C7H15NO | A15B7CD | [
"C",
"H",
"N",
"O"
] | [
0.2916666666666667,
0.625,
0.041666666666666664,
0.041666666666666664
] | [
6,
6,
7,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1761"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1009823601641149335925376 | 10098236016411493359253763688197348627991530179417646896727987036324646884727727827527618599232325555468956402002650969846932496185665154594881561874736354 | 2025-04-16T19:57:30 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,952.527151 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1098526079442343524965738 | 10985260794423435249657387588933491141068472501662507272704236717411507425268427228401922927108018248052139765659964072794288424321072553976312203794265185 | 6585168448135204917403984232663824994580758046301535027574408190313862725064672131314811144171326993566353148564893508490020419274004388417029743778027266 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.83507,
-1.618065,
-0.248112
],
[
-1.660222,
-0.122417,
-0.086564
],
[
-2.587638,
0.650701,
-0.170831
],
[
-0.264452,
0.416482,
0.178645
],
[
-0.082453,
1.889261,
-0.12149
],
[
0.532208,
-0.194361,
1.319787
],
[
... | [
false,
false,
false
] | C6H9NO2 | C6H9NO2 | A9B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.5,
0.05555555555555555,
0.1111111111111111
] | [
6,
6,
8,
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1970"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1008244611407626241501454 | 10082446114076262415014543400924864131069600663836028460650375794279960499266270106138767465362574474121077298696576834193579529297640945224418491721301511 | 2025-04-16T21:27:46 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,848.356678 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2503667611248138894792028 | 2503667611248138894792028561368817551895151998036668013220373235666779216040550164357766823253849768932442583824855237135658908954941309379071944849936187 | 10030888567017154722678202058272922316125344913492331142970550791447439706600447293981028418557257429310102234261388832984249423746946236485741857426295304 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.146026,
-0.507156,
0.784069
],
[
-2.458028,
-0.119874,
-0.524985
],
[
-1.041977,
0.161896,
-0.345528
],
[
-0.59478,
1.375609,
-0.052326
],
[
0.719004,
1.196953,
0.110976
],
[
1.014535,
-0.158712,
-0.090878
],
[
... | [
false,
false,
false
] | C5H9N3O | C5H9N3O | A9B5C3D | [
"C",
"H",
"N",
"O"
] | [
0.2777777777777778,
0.5,
0.16666666666666666,
0.05555555555555555
] | [
6,
6,
7,
7,
6,
6,
6,
8,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"CHON_720"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1008356155951496635153837 | 10083561559514966351538370955089976405034732140880818614463205888905651699580981283863647285265608140214817908153519492827163361148029317707063302438061372 | 2025-04-17T18:16:17 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -2,067.549229 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7970860077692697243173341 | 7970860077692697243173341011459190877436590177098994022860982621386361486820666062274753151194371224186935534671326456275125518651567285676164706472017950 | 13030912382393201960930835777704005926698293359566860487428732359018614028937694927749189129998371562070747060112791349608678528197110211501456731806367248 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.38049852,
0.98212644,
0.58963571
],
[
-0.26984492,
0.38531139,
-0.52129988
],
[
-1.42881022,
-0.49778959,
-0.108031
],
[
-1.93545506,
-1.54978542,
-1.04272253
],
[
-1.22517225,
-1.9504837,
0.23406037
],
[
-2.42617697,
0.2210... | [
false,
false,
false
] | C5H9NO2 | C5H9NO2 | A9B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.29411764705882354,
0.5294117647058824,
0.058823529411764705,
0.11764705882352941
] | [
8,
6,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"CHON_4835"
] | null | data/MD/8305/MD_3844258920615407798638305.json | null | null | null | {"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"} |
PO_1008364854590158119310017 | 10083648545901581193100172899842166261334301589961259115114743481710408259377426749221868974606232548262572870735653816503631705875416737959266212688830052 | 2025-04-16T20:35:09 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -2,136.131876 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3097332860768801493528571 | 3097332860768801493528571866081114590200364734369611089059068129467804333596175557412609927596091815642311607433553715092016310436261089015414900658059412 | 719016892688472230561758636995229544576507956172560947340022345706260601355120844628342499746806449332226614509792003417026379538167195193994171270768185 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0489074,
1.44902479,
0.02674721
],
[
0.07031178,
0.00496561,
-0.07877438
],
[
0.49332863,
-0.65436996,
0.90730608
],
[
0.56101251,
-2.06215596,
0.92205954
],
[
0.13470418,
-2.79367996,
-0.22499927
],
[
0.1500736,
-3.98616493... | [
false,
false,
false
] | C4H6N2O2 | C2H3NO | A3B2CD | [
"C",
"H",
"N",
"O"
] | [
0.2857142857142857,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
6,
7,
6,
7,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1
] | 14 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1530"
] | null | data/MD/8305/MD_3844258920615407798638305.json | null | null | null | {"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"} |
PO_1008654673446410543908548 | 10086546734464105439085482894870501485942845568754688782363282614269776221179079039811717462157266604953674336382634321116390695491479408884454536988417706 | 2025-04-16T18:59:47 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,781.316675 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5443843981465215028818424 | 5443843981465215028818424689118524087838840236021266702058336030173438830366221398598683860299998038119436019135821420995875242476904277279986678347203726 | 10488558058331635075647994656316801324743836276341494081578529399756254891876064305731948282818589227359075047436347488390271557123566291235531890401910391 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.46218,
-1.131858,
0.000065
],
[
1.273974,
-0.2317,
-0.000094
],
[
-0.082956,
-0.457114,
-0.00004
],
[
-0.976176,
-1.447923,
-0.00024
],
[
-2.309896,
-0.719648,
0.000301
],
[
-2.107529,
0.503714,
-0.000039
],
[
-0... | [
false,
false,
false
] | C5H5N3O | C5H5N3O | A5B5C3D | [
"C",
"H",
"N",
"O"
] | [
0.35714285714285715,
0.35714285714285715,
0.21428571428571427,
0.07142857142857142
] | [
6,
6,
6,
8,
7,
7,
6,
6,
7,
1,
1,
1,
1,
1
] | 14 | 4 | 0 | [
0,
0,
0
] | [
"CHON_4562"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1008813309894226664920496 | 10088133098942266649204964725972778197268742138628476731632937312651993111768375019776442441803888364154896076718808561068202764902936419509807780242724536 | 2025-04-16T21:13:40 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -12,929.142846 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1004090359761506527661133 | 10040903597615065276611337362452128820912114858818445152564898530849604898786765676393044359875337283509409156237364112878369740473804687388424661274789975 | 10852789987197905165980595145845387065188179047192971389773176289117085148101424199525266600583494637270608659143545301544427543682784028894684161192895411 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.546066,
0.247494,
0.268585
],
[
-3.457579,
-0.25886,
0.283594
],
[
-2.200485,
0.48202,
-0.146889
],
[
-1.101249,
-0.404496,
0.009256
],
[
0.104811,
0.061904,
-0.374518
],
[
1.130398,
-0.653121,
-0.242888
],
[
2.... | [
false,
false,
false
] | C5H7NO3 | C5H7NO3 | A7B5C3D | [
"C",
"H",
"N",
"O"
] | [
0.3125,
0.4375,
0.0625,
0.1875
] | [
8,
6,
6,
8,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3557"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1007587882359576031764941 | 10075878823595760317649419121785352552399165466385519369491216019244363426583838271539660138434565398717353048176201131896707183724951158532225063784295859 | 2025-04-16T19:57:19 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -2,350.029425 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7577585491964016778457202 | 7577585491964016778457202347793953810968640331370577736017279040134423390074350063871070020035536897702342365904565395368271933010596561257895082382003680 | 8630124893354677689281817763270106213499824906292621830693123131846124486675732166483432108384029021725288010987345357156342670220071175205934723480274338 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.01130026,
1.19833767,
0.44891743
],
[
-0.01640756,
0.02054557,
0.0048874
],
[
1.12587743,
-0.58107891,
-0.47011045
],
[
1.11701901,
-1.89420041,
-0.96477472
],
[
0.00031479,
-2.4966475,
-0.95031231
],
[
-1.20241763,
-2.0453... | [
false,
false,
false
] | C3H2N2O3 | C3H2N2O3 | A3B3C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3,
0.2,
0.2,
0.3
] | [
7,
6,
8,
7,
6,
8,
6,
8,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"CHON_2039"
] | null | data/MD/8305/MD_3844258920615407798638305.json | null | null | null | {"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"} |
PO_1007779336249517827034625 | 10077793362495178270346251773145208852880438442090455112722356700607458777912798946051636236331575899111954420610748127998677480502606633274160884052100057 | 2025-04-17T18:37:27 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,849.929721 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1856541495019376354508118 | 1856541495019376354508118355174054223609566903793560897972231380927956833447794259701928599425253214367292111343437886877855231736545044896312636382502074 | 7247296878569088196716529056113981983992789033190194691312713366579518978791861450009774049099723280678180326050515300320541891496167755852184967892736846 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.764708,
2.017059,
0.256983
],
[
-0.220183,
0.676528,
0.048084
],
[
1.161352,
0.541917,
-0.096451
],
[
1.904851,
1.498548,
-0.043319
],
[
1.621499,
-0.879738,
-0.346917
],
[
0.72153,
-1.879544,
0.380812
],
[
-0.6... | [
false,
false,
false
] | C5H9N3O | C5H9N3O | A9B5C3D | [
"C",
"H",
"N",
"O"
] | [
0.2777777777777778,
0.5,
0.16666666666666666,
0.05555555555555555
] | [
6,
7,
6,
8,
6,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"CHON_4223"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1008005039532652677926043 | 10080050395326526779260435942284831941926545855025351570883786358738788035447335880399523640892721391140444686385533237608873928498226046506124232325684085 | 2025-04-16T18:33:20 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -8,901.809918 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1072790941850323076674293 | 1072790941850323076674293490069301752134523461438887414784158152281833530173391743617803292179660368889511876874201223163418355271958482662464825429914372 | 4543497858060261795882807490118477680146275976609643054367579808908864345845626305800249600487342967945582585199998736856116137535708160932469236090239797 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.582343,
0.303192,
-0.000098
],
[
2.286762,
-0.512075,
-0.000324
],
[
1.051097,
0.374329,
0.000407
],
[
-0.101521,
-0.470989,
0.000183
],
[
-1.293214,
0.156111,
-0.000009
],
[
-2.36667,
-0.499153,
0.000256
],
[
-3... | [
false,
false,
false
] | C5H11NO | C5H11NO | A11B5CD | [
"C",
"H",
"N",
"O"
] | [
0.2777777777777778,
0.6111111111111112,
0.05555555555555555,
0.05555555555555555
] | [
6,
6,
6,
8,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1817"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1007960497853968165217190 | 10079604978539681652171908863213077184566712768966369169916621317691230267930137991481878226633104317422931865927165721146742038462063571520688100071613488 | 2025-04-16T17:18:29 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -2,094.284749 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1312241390719684078598112 | 13122413907196840785981127847008841662347866079157488930056423099447678553680514111195949841931857532104876782957581374899767063126767204070901383515442173 | 555234750648239018388738126091582119996172972937065412053847926361238387097014149477368824968052881665185028285430515576523902346269850094277642807667239 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.32507938,
-0.08679723,
-0.13605411
],
[
0.53467007,
1.05780408,
-0.37105006
],
[
0.38461235,
2.02726202,
0.59061468
],
[
0.74604991,
3.3000708,
0.26415733
],
[
1.87515532,
3.84355167,
-0.3079097
],
[
1.60175592,
5.23122365,
... | [
false,
false,
false
] | C4H4N2O2 | C2H2NO | A2B2CD | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
8,
6,
8,
6,
6,
6,
7,
7,
1,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3338"
] | null | data/MD/9866/MD_1050083842533186217009866.json | null | null | null | {"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"} |
PO_1008201221974824988196031 | 1008201221974824988196031945978121426847914751896225845156118552015547124905926515127561399697758243965477487116693328285297029522785595493406707059468046 | 2025-04-16T20:15:53 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,378.779709 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5094254742477952631422040 | 5094254742477952631422040270641871152804729570975025913354075319444154863645064083971427211475499863020177622955889074060345073686385350440697749152007902 | 2899838424771800529853280801060667061972702441352253112307708324778227074898679895285505554626081370994221933504056605614706138209458265258680335624231170 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.136451,
1.920561,
-0.686282
],
[
0.145418,
1.042372,
0.482917
],
[
-1.286142,
0.661936,
0.926003
],
[
-1.563443,
-0.729142,
0.330537
],
[
-2.216164,
-0.555837,
-0.932124
],
[
-0.172513,
-1.299697,
0.137451
],
[
0... | [
false,
false,
false
] | C6H8N2O | C6H8N2O | A8B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.35294117647058826,
0.47058823529411764,
0.11764705882352941,
0.058823529411764705
] | [
7,
6,
6,
6,
8,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3038"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4433079793698684005312067 | 4433079793698684005312067793095265606318528933861201766738025025296139711236466914825326317851220052502575916586585497364044387061386630599493526178038191 | 2025-04-16T20:25:42 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -10,938.965602 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1320144675788522267952297 | 13201446757885222679522974752220469184264226446620455484218418097630364976743667745422596500068825826122075580706987069280096868568349581754429806452039553 | 2034015394328065759341842561513704675419601747819229497170742806577093328868238113189649321298775760425334029105088153272895876852571017118033182258901707 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.846312,
-0.381418,
0.213821
],
[
-0.898381,
-1.435096,
-0.541035
],
[
0.390403,
-0.71342,
-0.260345
],
[
1.821507,
-0.944453,
-0.012723
],
[
1.55407,
0.483182,
0.372226
],
[
0.679299,
0.69442,
-0.87771
],
[
-0.5... | [
false,
false,
false
] | C7H9NO | C7H9NO | A9B7CD | [
"C",
"H",
"N",
"O"
] | [
0.3888888888888889,
0.5,
0.05555555555555555,
0.05555555555555555
] | [
6,
6,
6,
8,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"CHON_4184"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4438134675420088689642202 | 4438134675420088689642202371197418186928714566856353435268614950625413835828408116460750404900138824267713616206331369291243238140233438557780789035207255 | 2025-04-16T20:04:30 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -12,185.700963 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6040081916107603359036720 | 6040081916107603359036720023717670582367330513861611032348309501345743736839893624428596471762597660444084268046807051021918654042791054783113300492290415 | 4168367751380184446935104428648223255245957104470256692340229859392207533799805813408017378126616561782078035746427006283680354699940573524874675715585431 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.243674,
-0.139772,
0.000096
],
[
-2.215651,
-0.73807,
-0.000077
],
[
-0.937046,
-0.102007,
-0.000055
],
[
-0.754009,
1.226814,
-0.000027
],
[
0.557848,
1.356287,
0.000012
],
[
1.144521,
0.060172,
-0.000041
],
[
... | [
false,
false,
false
] | C4H2N4O | C4H2N4O | A4B4C2D | [
"C",
"H",
"N",
"O"
] | [
0.36363636363636365,
0.18181818181818182,
0.36363636363636365,
0.09090909090909091
] | [
8,
6,
7,
7,
6,
6,
7,
6,
7,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1758"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4437967857190066035626743 | 4437967857190066035626743991613348761584933500530553638898862356922355718958145022709141395964069348778467207569258341469881798258124757272526805340181955 | 2025-04-16T15:43:58 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,776.077669 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2260990839365759043953922 | 2260990839365759043953922701369495683452063506018860912058477324738785570367288683864141010047034449989223135958942072243517409778904284698659619518825159 | 6756567898212785523200045094920663906418170503979524394972788159826390343560589440504155429328403813755836957228385701091802558336367263252390750100027766 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.09576785,
1.49212627,
0.05944195
],
[
-0.12100166,
0.0108466,
-0.02368423
],
[
-0.99626606,
-0.76307883,
0.88197437
],
[
0.48390875,
-0.93114022,
0.98065004
],
[
1.01378182,
-1.75285188,
-0.1665236
],
[
0.10566399,
-2.235334... | [
false,
false,
false
] | C6H9NO | C6H9NO | A9B6CD | [
"C",
"H",
"N",
"O"
] | [
0.35294117647058826,
0.5294117647058824,
0.058823529411764705,
0.058823529411764705
] | [
6,
6,
6,
7,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1505"
] | null | data/MD/9866/MD_1050083842533186217009866.json | null | null | null | {"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"} |
PO_4439936863508102455806961 | 4439936863508102455806961423776160329169955397722598859822774462863262344001507536452197473094665471524442984049074277022814896556021648203510620228621747 | 2025-04-16T17:30:41 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -12,018.541475 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5475728171226376108122025 | 5475728171226376108122025883668220569580395877973016800653305708454915305784700065762231404664884391817783040330878403163910859164827381218456250367928644 | 12182566109111967144359547502949937813145141404192798733288933946026781088348950900739543915304693020396023539543634440132933327624511944924467491925060943 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.583086,
0.687777,
-0.43202
],
[
-3.153852,
-0.602273,
0.274854
],
[
-1.736648,
-0.895596,
0.406249
],
[
-0.87105,
-0.113423,
-0.057918
],
[
0.442018,
-0.423358,
0.043476
],
[
1.394333,
0.566923,
-0.386723
],
[
1... | [
false,
false,
false
] | C6H13NO2 | C6H13NO2 | A13B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.2727272727272727,
0.5909090909090909,
0.045454545454545456,
0.09090909090909091
] | [
6,
6,
7,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3980"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4435052508815179286461528 | 4435052508815179286461528785530915039236699662464671839356048663171568346796252160270188897455535374356053847096902305776543402835892594818817383448351022 | 2025-04-16T18:29:07 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,854.542491 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1824897436862873142317714 | 1824897436862873142317714889369809605903612747315160224051365931439819033560505764685892595880452295132456433797622311464074039591358744356055334223024693 | 12854822706831854506553421758415027733310918755877047869015528437272650900362886999994863745947001452315975888791388110758292844109508963842936400237828405 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.8580291,
1.14600733,
-0.21025692
],
[
0.26133152,
0.91510615,
0.18541364
],
[
1.39892758,
1.85158577,
0.05097194
],
[
1.11423024,
3.34524665,
-0.0421858
],
[
1.66327277,
2.68958551,
-1.25575869
],
[
3.09564435,
2.65068569,
... | [
false,
false,
false
] | C5H6N2O | C5H6N2O | A6B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.35714285714285715,
0.42857142857142855,
0.14285714285714285,
0.07142857142857142
] | [
8,
6,
6,
6,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1
] | 14 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3135"
] | null | data/MD/8305/MD_3844258920615407798638305.json | null | null | null | {"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"} |
PO_4992869699725134093579175 | 4992869699725134093579175161335210253413318962850652537529788742466851475070568525978996820822887205459839712173124182920469197506547292089031802692085621 | 2025-04-16T21:52:07 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -13,691.650554 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4652872493158704821819851 | 465287249315870482181985132774405655623301114299000553645294255694652385045468433398717251371163255124217248558291422327266130126108874450123658899129455 | 8465634067600946221515563181828524137479783200326889126310677166461412808992923704336748468752198004671678749687457936983805827614074903901258527368230808 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.243215,
0.71777,
0
],
[
-1.243215,
0.71777,
0
],
[
0,
-1.435541,
0
],
[
0,
1.334048,
0
],
[
-1.155319,
-0.667024,
0
],
[
1.155319,
-0.667024,
0
],
[
2.302075,
1.329104,
0
],
[
-2.302075,
1.329... | [
false,
false,
false
] | C3H3N3O3 | CHNO | ABCD | [
"C",
"H",
"N",
"O"
] | [
0.25,
0.25,
0.25,
0.25
] | [
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1281"
] | null | data/MD/9864/MD_1121209121309589879929864.json | null | null | null | {"method_functional": "HYB_GGA_XC_B1B95", "hash": "11212091213095898799298647898117585337653466819563292837961501692071357843048153117396647721200260861848958851019547384496203578395621094918816323518851666", "id": "MD_1121209121309589879929864"} |
PO_4999789348483177956005163 | 4999789348483177956005163108064676729212587233034695248004537477206045719230520929346140938618512169583213042141480581821798828993985136129037557276437202 | 2025-04-16T20:22:27 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,006.737821 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9094096283933829983802383 | 9094096283933829983802383336225111453846245137828315055690194935870822049639551487387624752830287852798382237887641270787511841850348993735835612257299820 | 7369730583891452979313243838960107608677418312803947404814718554412386555637853753701714161338917256510083150558392001763097021159387675303040537190935879 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.143336,
-1.715909,
0.144933
],
[
-1.935472,
-0.403284,
-0.626338
],
[
-0.736757,
0.360393,
-0.145775
],
[
-0.742528,
1.096912,
1.146504
],
[
-0.401914,
1.816483,
-0.104951
],
[
1.090916,
1.554292,
-0.318127
],
[
... | [
false,
false,
false
] | C7H13NO | C7H13NO | A13B7CD | [
"C",
"H",
"N",
"O"
] | [
0.3181818181818182,
0.5909090909090909,
0.045454545454545456,
0.045454545454545456
] | [
6,
6,
6,
7,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"CHON_26"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4982063001717469170788696 | 4982063001717469170788696264682060160898860937332345635982977771726696558011938792464633626778009913094298049932807964246824238943597795747653604033155372 | 2025-04-16T16:56:02 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -10,906.877943 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6917138082279385415367053 | 6917138082279385415367053312912835429104102599239881218634569894972168709789936451272718652380581764465841777059941230595786940701912727387681943205744824 | 6156546514183795186573846905850226294704968625313566977212423700397702158146814367231561265074935236024674244019869058870812191285832303434499638944631175 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.423349,
1.528101,
-0.213433
],
[
-1.9427,
0.519141,
0.08392
],
[
-1.358341,
-0.737677,
0.463935
],
[
-0.351601,
-1.470736,
-0.402544
],
[
0.428915,
-0.578344,
-1.180265
],
[
0.966456,
-0.003785,
0.033814
],
[
2.... | [
false,
false,
false
] | C7H7NO | C7H7NO | A7B7CD | [
"C",
"H",
"N",
"O"
] | [
0.4375,
0.4375,
0.0625,
0.0625
] | [
7,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"CHON_4142"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4987603702509232837862012 | 4987603702509232837862012528942239132695156573295708044611695690727809314809336482621237419827740520238063026348945495440834752768505162129844358795766165 | 2025-04-16T21:13:01 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,917.699355 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5470544183248342631556294 | 5470544183248342631556294841332150120980731633034526091957676405769835140230832099470209537710689579623707458962888751623723619034360012282432832742793559 | 6302981986085128196561846005326949025675210017259400176697412853616705588014703679759611633285307949893346250759805100768930125599619765582280790742289810 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.773903,
1.334493,
-0.289801
],
[
1.017265,
0.041425,
-0.566595
],
[
1.734713,
-1.102963,
-0.1155
],
[
-0.324092,
-0.048243,
0.234209
],
[
-0.04593,
-0.126202,
1.617496
],
[
-1.176176,
1.114426,
-0.023218
],
[
-1.... | [
false,
false,
false
] | C6H7NO2 | C6H7NO2 | A7B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.375,
0.4375,
0.0625,
0.125
] | [
6,
6,
8,
6,
8,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3027"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4986601013894109125427823 | 49866010138941091254278235238225667662583841260004643235357699834579554952375995388547287620920125178699429113796580010960185979840809821678142011461781 | 2025-04-16T18:14:17 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,962.312526 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1271769229243062247309611 | 12717692292430622473096114157197014658765495525038335277958193991828762472337959120331151069449025830726040153962410367772222118357119974294288110233919073 | 4857158161652485917517856095723782021711547612449337408435430521693094363929269406626551474974608297009241361513628652494153813710637136457187213833674202 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.08280777,
1.27327975,
0.07218559
],
[
-0.01227141,
0.023224,
-0.07528816
],
[
1.18638356,
-0.71037807,
-0.24666696
],
[
1.24704843,
-1.85398823,
0.22342867
],
[
0.09286848,
-2.36336363,
0.84708042
],
[
-1.17976355,
-1.88805... | [
false,
false,
false
] | CHN5O | CHN5O | A5BCD | [
"C",
"H",
"N",
"O"
] | [
0.125,
0.125,
0.625,
0.125
] | [
7,
6,
7,
7,
8,
7,
7,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1061"
] | null | data/MD/8305/MD_3844258920615407798638305.json | null | null | null | {"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"} |
PO_4986558539799672710720650 | 4986558539799672710720650152533121819401410626912574043264137623641402978127513964668712262668940884698583168623028699595826956655650515686883228548328175 | 2025-04-16T20:39:54 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -10,941.186575 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1217871434503919951090781 | 12178714345039199510907812471185486591169018127449321923536265164992169838124955557318971260148107552539830597367410590482313137546959287593645507680402818 | 2163841524004780084831838315276584362893247396478075085975596697220837146803362587323626223276265049101350962268485322104539982789479974753803412115551771 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.97961,
-1.569455,
-1.068653
],
[
1.29621,
-0.163625,
-0.5762
],
[
0.463923,
1.04879,
-1.01655
],
[
-0.941457,
1.07578,
-0.447613
],
[
-1.775074,
-0.070816,
-0.190006
],
[
-2.454038,
-0.979854,
0.043373
],
[
0.225... | [
false,
false,
false
] | C7H9NO | C7H9NO | A9B7CD | [
"C",
"H",
"N",
"O"
] | [
0.3888888888888889,
0.5,
0.05555555555555555,
0.05555555555555555
] | [
6,
6,
6,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"CHON_4901"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4991326042106439925015098 | 4991326042106439925015098625753858366217973802880239960433145642696494371712943185140173554292344072934704231368920464652041524763823306662023829936861637 | 2025-04-16T16:54:17 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -7,765.22864 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1281661608018200414971852 | 12816616080182004149718523633572142067850605855469000081763504579246477844946918108681758664561545317283004465928465110525819701604251799170129452452701780 | 5284941239622834826273595988808866684365245990527137012525067177560079536181862553402158516721301764293289078814237600485404317934837605835338711855410855 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.407636,
0.005902,
0.612035
],
[
0.600939,
-0.746485,
-0.403715
],
[
-0.721019,
-1.102871,
-0.018749
],
[
-1.35477,
0.081201,
0.197786
],
[
-0.728134,
1.166333,
-0.020098
],
[
0.605857,
0.774187,
-0.420526
],
[
1.... | [
false,
false,
false
] | C4H5NO | C4H5NO | A5B4CD | [
"C",
"H",
"N",
"O"
] | [
0.36363636363636365,
0.45454545454545453,
0.09090909090909091,
0.09090909090909091
] | [
6,
6,
8,
6,
7,
6,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"CHON_4232"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4979113682859110221461377 | 4979113682859110221461377888432973439521862758405949774478314842349766344938124966037219658443150292740308015068800746744370644534306292213591770321677925 | 2025-04-16T21:37:17 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,844.526708 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1952653500872695302154326 | 1952653500872695302154326704244677427047872188541228635701100200926968430962467538584783333346479562885681472271879808506840612865240428156283699604522945 | 221985901815036583234250433622581942520772750756431044098209024272925672667389442505021451980454815423083965690772112167258584705312674514428530538652824 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.87100452,
1.41787213,
-0.79885121
],
[
-0.19197967,
1.36670598,
0.18552053
],
[
1.33339428,
1.58982826,
0.21477663
],
[
1.81783485,
2.22976755,
-1.01947577
],
[
2.24952174,
2.77911171,
-1.93972552
],
[
1.66888734,
2.2644392... | [
false,
false,
false
] | C5H6N2O | C5H6N2O | A6B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.35714285714285715,
0.42857142857142855,
0.14285714285714285,
0.07142857142857142
] | [
8,
6,
6,
6,
7,
7,
6,
6,
1,
1,
1,
1,
1,
1
] | 14 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1968"
] | null | data/MD/9866/MD_1050083842533186217009866.json | null | null | null | {"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"} |
PO_4973134935000054679718093 | 4973134935000054679718093508302270016747921227750117568100655228659515756027257575704275636712824065467920333701397683464778457735250744170851838210736224 | 2025-04-16T22:03:29 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,376.963864 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1062065050929388909098148 | 10620650509293889090981489793205373794731376116305007130162243488854469203325536919806736387412069294790658670150453191809298994973282125002668878899471903 | 10397302231825484045018623219595181214634156407086949267352364319179282278372273141950482644448499830354976004217166473141429441236497626342216177252907335 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.716548,
-1.637962,
0
],
[
-0.62489,
-0.566666,
1.019573
],
[
0.816337,
0.087676,
1.018142
],
[
1.621713,
-0.666789,
0
],
[
0.816336,
0.087675,
-1.018142
],
[
-0.62489,
-0.566666,
-1.019573
],
[
-1.349063,
0.... | [
false,
false,
false
] | C6H8N2O | C6H8N2O | A8B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.35294117647058826,
0.47058823529411764,
0.11764705882352941,
0.058823529411764705
] | [
7,
6,
6,
7,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"CHON_2404"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4989699607794436571842536 | 4989699607794436571842536562002328486024971269669845691131733656229347170249735143863018124935232661071489957537112980959941281892068326534575509516336913 | 2025-04-16T16:09:56 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -6,758.161513 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1334909711193140487810567 | 13349097111931404878105676378623188398844727222469781642025749274358345779619388286930168271888413132149015778045342370452776848706693598039104282697384917 | 48893428558567675270631538375212322344583225881621829138805469221424461197561062479506065662885906657599961156808410844657376034155008246924105093975097 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.959759,
0.037289,
-0.092834
],
[
-0.676661,
-0.740179,
0.117515
],
[
0.557789,
0.136794,
0.02208
],
[
0.513438,
1.348269,
0.04716
],
[
1.730901,
-0.540899,
-0.080289
],
[
-2.829397,
-0.605829,
0.0472
],
[
-2.021... | [
false,
false,
false
] | C3H7NO | C3H7NO | A7B3CD | [
"C",
"H",
"N",
"O"
] | [
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | [
6,
6,
6,
8,
7,
1,
1,
1,
1,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3483"
] | null | data/MD/0954/MD_5333442340444368721860954.json | null | null | null | {"method_functional": "HYB_GGA_XC_HSE06", "hash": "5333442340444368721860954514267423089686633582384693920530830263961045241376299416718637955018922308868104721605943546379789941578119826370809341221594493", "id": "MD_5333442340444368721860954"} |
PO_4989546329325248406275055 | 4989546329325248406275055629495867002202643806631421097665409466941546068935379342889303038170869059163644777902623578959332044948114773577244427253011872 | 2025-04-16T16:55:51 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -2,025.684265 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8414002880825354320826118 | 841400288082535432082611846483778880717135769113474528722518411014908364507574180847872555879922116720417736395294125820949594765217514889524266966626760 | 12136212681872680796211902557231616789235738268265457858510910147874664439920408602091221314472875353537003249376314242698478744302411329488599018584888916 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.03822744,
-1.13928149,
-0.02121323
],
[
0.00693577,
0.01445654,
-0.01161951
],
[
-0.00021945,
1.47985465,
0.02924657
],
[
-0.72259148,
1.99738997,
1.28882168
],
[
-0.66486883,
3.40692755,
1.31896891
],
[
0.67994509,
3.86956... | [
false,
false,
false
] | C5H7NO2 | C5H7NO2 | A7B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4666666666666667,
0.06666666666666667,
0.13333333333333333
] | [
7,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"CHON_4677"
] | null | data/MD/9866/MD_1050083842533186217009866.json | null | null | null | {"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"} |
PO_1009958183481485264033621 | 10099581834814852640336219712437239854214755704175629013383398452014989216344692551204596700397812707955462477813017252459382055848009495938119714244927238 | 2025-04-16T16:07:11 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,877.853484 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1017810389417013055750280 | 10178103894170130557502800937059543767523600981659637318530225807048370788182373200651373402368534703556881479138186591870926296872363343521100222026917251 | 774928701082708648941507629436173437084793351123149128815699774102959464546827327877091223099358499623067301276044455454176883593516196162058188543072843 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.00151957,
1.52272859,
-0.0054129
],
[
-0.01908351,
-0.00713257,
0.05782796
],
[
0.67753733,
-0.63171588,
-1.08779784
],
[
1.84149436,
-1.21415478,
-0.62170914
],
[
1.92678185,
-1.2464928,
0.72771921
],
[
0.76404722,
-0.55598... | [
false,
false,
false
] | C5H8N2O | C5H8N2O | A8B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.3125,
0.5,
0.125,
0.0625
] | [
6,
6,
7,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"CHON_2354"
] | null | data/MD/9866/MD_1050083842533186217009866.json | null | null | null | {"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"} |
PO_1010506820066235361190400 | 10105068200662353611904000082935038432228575456170557603724176585199059732284950779909785813839503543968137303714569405749640130342584087058665867660056002 | 2025-04-16T16:33:20 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,819.809273 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4138423196386596390973575 | 4138423196386596390973575894643464471688820243010973487406327697995994420437288809861178032188021520453926023756063885059828098461494549402188082654329367 | 7889205193346207434511319064961238371424693196832868240356256187404996205287346928095730688602828963403438611439835487190506840661082614253468013428817405 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.03619826,
-1.18163154,
-0.05563293
],
[
-0.00013147,
-0.02811804,
-0.00079582
],
[
-0.02488699,
1.42658768,
0.00150651
],
[
0.0473621,
2.12524447,
1.39631345
],
[
1.493137,
1.64477802,
1.45086633
],
[
1.35915462,
2.14975596... | [
false,
false,
false
] | C5H4N2O | C5H4N2O | A5B4C2D | [
"C",
"H",
"N",
"O"
] | [
0.4166666666666667,
0.3333333333333333,
0.16666666666666666,
0.08333333333333333
] | [
7,
6,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3099"
] | null | data/MD/8305/MD_3844258920615407798638305.json | null | null | null | {"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"} |
PO_1011587226906523144137531 | 10115872269065231441375317564838957633905197854568515833888230597183057250780356566071110509538396096839176281352820543033169217332060850128122040087589315 | 2025-04-16T21:09:01 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -12,390.500288 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1052465685730726268580480 | 10524656857307262685804808933161944792253791620771474410272627735178787077368278943163033806910150830679266410545629910780969855866897193462762363403916742 | 8606731785937564423427735973858222126390760425873292013943797975374578664354401573986824240347557803035161430436900296713091600222863500628534334977391672 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.518291,
1.884465,
-0.531847
],
[
0.20109,
0.45755,
-0.101924
],
[
-0.767596,
0.333511,
1.128043
],
[
-1.803712,
-0.201816,
0.117727
],
[
-2.966697,
-0.490448,
0.135978
],
[
-0.856208,
-0.213053,
-0.896455
],
[
1.... | [
false,
false,
false
] | C5H8N2O2 | C5H8N2O2 | A8B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.29411764705882354,
0.47058823529411764,
0.11764705882352941,
0.11764705882352941
] | [
6,
6,
6,
6,
8,
7,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3212"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1011674310757073842418236 | 10116743107570738424182366744861238845050950519213648951081225003853561950245974415843498022839472901613120587293182528518520147634339169948955320264501497 | 2025-04-16T18:58:19 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -12,791.877317 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1188980153562590772333311 | 11889801535625907723333118798734459440853740797338502339112246256701284279794946161970737584480406069166268539405227869502635114405526551698403009655294163 | 9258643302326005736903807974880178941471938191796501713051642478394723168387491635795176052409117421927196761493027674624423854174194035251331528712316817 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.340503,
-0.958258,
0.09491
],
[
-1.009092,
-0.614014,
0.006022
],
[
-0.124798,
-1.555578,
-0.031036
],
[
1.22434,
-1.17766,
-0.013584
],
[
1.652078,
0.137003,
0.002826
],
[
2.894165,
0.41239,
0.014113
],
[
0.626... | [
false,
false,
false
] | C4H5N3O2 | C4H5N3O2 | A5B4C3D2 | [
"C",
"H",
"N",
"O"
] | [
0.2857142857142857,
0.35714285714285715,
0.21428571428571427,
0.14285714285714285
] | [
7,
6,
7,
8,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1
] | 14 | 4 | 0 | [
0,
0,
0
] | [
"CHON_2610"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1011186485629263733554694 | 10111864856292637335546949675279095356032188473689274875466072498102674545776275646040190254168205400968214358017032558500268718370855872897758462635189730 | 2025-04-16T21:52:07 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,950.554093 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1150139678627199755363298 | 11501396786271997553632983214935785918933937748978232383384477256396282223549940850886534726552633663317830991824227193281784260778639510416489868183912137 | 3665728655831602965517509661724960454278240449750610637999510969508982056931229711052730801253081271311871306533136172382958974646854928688595828949718499 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.038239,
1.968262,
0.634347
],
[
-0.053337,
1.023887,
-0.43237
],
[
1.296566,
0.359599,
-0.733367
],
[
2.04806,
-0.294162,
0.368418
],
[
1.20429,
-1.101082,
-0.519436
],
[
-0.164552,
-1.381415,
-0.078999
],
[
-0.... | [
false,
false,
false
] | C6H9NO2 | C6H9NO2 | A9B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.5,
0.05555555555555555,
0.1111111111111111
] | [
8,
6,
6,
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"CHON_2355"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4469010953935633461759001 | 4469010953935633461759001633667146406196051159431634618481368035557101826941451389136614201147252131508757359749240501979356230687453926056471302082008006 | 2025-04-16T17:21:07 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,753.330967 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9800445110693072538964108 | 980044511069307253896410843460175914803161747676048877177823066251344793210379022166173523495048736114712677821482169661540185298018058826802116779666634 | 9840891578985564996854379391590389964963459489567628250608517396751079812992191309596146149036589000151450744850845424514010662700812366080686898044556246 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.09970757,
1.58410256,
-0.01584018
],
[
0.01024434,
0.05573294,
-0.00148798
],
[
0.71085433,
-0.37337844,
1.15067468
],
[
-1.46724965,
-0.44515604,
0.00561531
],
[
-2.21388695,
0.00303682,
1.17146605
],
[
-2.83686611,
0.37155... | [
false,
false,
false
] | C6H7NO | C6H7NO | A7B6CD | [
"C",
"H",
"N",
"O"
] | [
0.4,
0.4666666666666667,
0.06666666666666667,
0.06666666666666667
] | [
6,
6,
8,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3484"
] | null | data/MD/8305/MD_3844258920615407798638305.json | null | null | null | {"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"} |
PO_4464880642361748912479070 | 446488064236174891247907052495726542012220175225420129703927503863250665695407858722101053494605984943036056872712016965560902577917493858533913397136290 | 2025-04-16T20:29:09 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,710.918378 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8718009990054047924839503 | 8718009990054047924839503894151134318085527268310938351362760257751976355498797342297990554375865734147487186878572434612961370757608892295988915934576672 | 2972243077633442928738352933034386627084555004093016984487816035100886743140937962315668262195176520199690293264411179668076536149760457988893023292636072 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.03718856,
0.00589228,
0.2095256
],
[
-0.04537155,
1.17911266,
-0.05802005
],
[
-1.22992426,
2.11331682,
-0.18045366
],
[
-0.68986716,
3.3369862,
-0.37315143
],
[
-0.34735563,
4.1379647,
0.82091261
],
[
1.0669218,
3.62520786... | [
false,
false,
false
] | C6H5NO | C6H5NO | A6B5CD | [
"C",
"H",
"N",
"O"
] | [
0.46153846153846156,
0.38461538461538464,
0.07692307692307693,
0.07692307692307693
] | [
8,
6,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1858"
] | null | data/MD/9866/MD_1050083842533186217009866.json | null | null | null | {"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"} |
PO_4476544624368789672157071 | 4476544624368789672157071771922885496891411543360519258423757004226323255755612290951167678978639884588772426300881245181422709199336797673886666332563333 | 2025-04-16T21:13:40 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -10,949.053956 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2168516754513037088749660 | 2168516754513037088749660644341800764889779673453867482646639114209689694093219040642528364479773606481395774939253513025367855920517694264798274666473436 | 1245036327690786102365509284112621486507588329423853506860072610712536299641261655620912722294545520991477620894712199941781847217961932445844243633715870 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.520865,
-1.227602,
-0.067108
],
[
-1.722189,
0.046011,
-0.343422
],
[
-2.355873,
1.295005,
0.265165
],
[
-0.326653,
-0.140561,
0.163568
],
[
-0.346042,
-0.182142,
1.18433
],
[
0.176006,
-1.064543,
-0.039626
],
[
... | [
false,
false,
false
] | C5H11NO2 | C5H11NO2 | A11B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.2631578947368421,
0.5789473684210527,
0.05263157894736842,
0.10526315789473684
] | [
6,
6,
6,
7,
1,
1,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3207"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4445782325672612124178355 | 4445782325672612124178355648382807669873512373989181493524699579772988286510461121438596716149503542125709039314512998772992845061636946724291936645325198 | 2025-04-16T16:41:55 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -10,938.973836 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8232560963448541262168955 | 823256096344854126216895585063892457607971450649565210280561239418810157500769058542308652300985421496202921431110412340285929154773792689539392238158712 | 562372900124921283669621874356806580374275261995627676808703425027149418654130527172654709591676350723268691317549635745601273290599690775096025124031447 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.629913,
-0.198838,
0.15446
],
[
2.475537,
-0.467494,
-0.060977
],
[
1.419964,
0.543561,
-0.461658
],
[
0.192154,
0.464201,
0.440821
],
[
-1.144403,
1.069115,
0.016889
],
[
-1.419666,
-0.164113,
-0.897728
],
[
-2.... | [
false,
false,
false
] | C7H9NO | C7H9NO | A9B7CD | [
"C",
"H",
"N",
"O"
] | [
0.3888888888888889,
0.5,
0.05555555555555555,
0.05555555555555555
] | [
8,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"CHON_4537"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4447860707981681653107560 | 4447860707981681653107560715226670852376873622804703623731881289401125060803301483776801595682250197978591212270844456526929476159900011429389864561147272 | 2025-04-16T18:18:40 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,566.47704 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3235432810948162633885885 | 3235432810948162633885885280202262580719029452943704434127759273327010501487159649168772715492436237184462337125089150702250642399515512492491991990529902 | 6198789942275039617058564329246389875839661471851432213516716682279237132751636689673052417389254599637111929317010186424344206600271556065275916721583383 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.00654095,
-0.01238486,
-0.02023854
],
[
-0.03542984,
1.17423365,
0.04386239
],
[
-1.12603089,
2.22964584,
0.25944289
],
[
-0.00930066,
3.27315155,
0.55618642
],
[
1.08256428,
2.27658915,
0.03439604
],
[
2.27542496,
2.056313... | [
false,
false,
false
] | C5H5NO | C5H5NO | A5B5CD | [
"C",
"H",
"N",
"O"
] | [
0.4166666666666667,
0.4166666666666667,
0.08333333333333333,
0.08333333333333333
] | [
8,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"CHON_2419"
] | null | data/MD/8305/MD_3844258920615407798638305.json | null | null | null | {"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"} |
PO_4460354128061570342250651 | 4460354128061570342250651201337467109248353717928090654649772001077481619960877194239088158365394149923361945192617334093126334863086884930198314936136800 | 2025-04-16T17:23:23 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,952.471447 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2310063682454769856759858 | 2310063682454769856759858353876977416936954898256511874227886501211033912507947253824851881659000694902311572651001912879813285638741874314495928587766354 | 1305674134319681993686155588555814424317773895852189449760703801374086852378424739981368148181172187074257219612482821256379896518540271614560999510749367 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.740111,
0.515939,
-0.190918
],
[
-2.403651,
-0.133117,
-0.557332
],
[
-1.471436,
-0.289262,
0.652142
],
[
-0.270414,
-1.030613,
0.292298
],
[
0.801604,
-0.410317,
0.127375
],
[
1.039618,
0.945874,
0.258031
],
[
... | [
false,
false,
false
] | C6H9NO2 | C6H9NO2 | A9B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.5,
0.05555555555555555,
0.1111111111111111
] | [
6,
6,
6,
7,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"CHON_4609"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4461162509109877761088376 | 4461162509109877761088376042499069998109578145912650758248457643205065581104416898933510787958817039273473095183243275469057720778022185154143250168357728 | 2025-04-16T16:46:28 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -2,001.690178 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1677387179250613291835312 | 1677387179250613291835312081237982712347207872435649463923865187070018095128525591227905902046027023222133301007081698155646938411043333187886124116647371 | 4364796433950040258417722324454165612821394661511634688680368555016228802795920049928858602235290381287162063361585472016469661624986184279740395919003254 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.00258228,
1.21416007,
-0.06954024
],
[
-0.03856612,
-0.03118515,
0.02282198
],
[
0.99468911,
-0.96266331,
0.20847889
],
[
0.05083753,
-2.04049674,
-0.00285314
],
[
-0.97578161,
-2.06825209,
1.08818943
],
[
-0.71285991,
-1.6... | [
false,
false,
false
] | C5H5NO2 | C5H5NO2 | A5B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.38461538461538464,
0.38461538461538464,
0.07692307692307693,
0.15384615384615385
] | [
7,
6,
8,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1306"
] | null | data/MD/8305/MD_3844258920615407798638305.json | null | null | null | {"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"} |
PO_4453696834902572091443482 | 4453696834902572091443482446935530750707956955759339846771178245865314115497210069896146859843030087399525507953123705720345150090527458077470194419812901 | 2025-04-16T21:51:46 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -4,588.4052 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9249301043256820628573447 | 9249301043256820628573447335178604978838254149676429122164063155773269802379547568319500352186279273964717589101858488870457338639457984179392595998002616 | 1020360880349774350103257405293633284957760314721982645614738412927292521070003972173898308499500886198624277711818842066663708378195137529641715297434414 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0.421355,
0
],
[
1.224201,
0.22592,
0
],
[
-0.959539,
-0.556535,
0
],
[
-0.456526,
1.422947,
0
],
[
-0.67498,
-1.528578,
0
],
[
-1.945327,
-0.334111,
0
]
] | [
false,
false,
false
] | CH3NO | CH3NO | A3BCD | [
"C",
"H",
"N",
"O"
] | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
6,
8,
7,
1,
1,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"CHON_543"
] | null | data/MD/3492/MD_2464610594995880892303492.json | null | null | null | {"method_functional": "B2PLYP", "hash": "2464610594995880892303492282372792930755401040451350126711327069036909538543616125926190056157055395490894612276934186413839519756195025814790581938912972", "id": "MD_2464610594995880892303492"} |
PO_4459773794879929813125298 | 4459773794879929813125298535401511476116729811720791164195213020114979655264099174737307687788192242503640751407749230034944283412174193435315487278291515 | 2025-04-16T17:28:31 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -4,621.318871 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1336271584025360570557627 | 13362715840253605705576276255298416796462597920685654963747971902517758106529109880614838700724212649764465002890954132361701709853596716718139145088313868 | 5935510989103693456323244925641918044810171420646662208718623002669245443515069981814966863187022813776573505944566078829932715835839490907133240716285214 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0.419208,
0
],
[
1.19016,
0.239756,
0
],
[
-0.931555,
-0.566901,
0
],
[
-0.460571,
1.425353,
0
],
[
-0.625717,
-1.525732,
0
],
[
-1.914107,
-0.364613,
0
]
] | [
false,
false,
false
] | CH3NO | CH3NO | A3BCD | [
"C",
"H",
"N",
"O"
] | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
6,
8,
7,
1,
1,
1
] | 6 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1639"
] | null | data/MD/6579/MD_4295366278907444114466579.json | null | null | null | {"method_functional": "HYB_MGGA_XC_M06_2X", "hash": "4295366278907444114466579837137250419298155289127740711331482972467119740842486848300105064000755588646154250027115377946825261462423371334548333164609418", "id": "MD_4295366278907444114466579"} |
PO_1014182498990793344335306 | 10141824989907933443353064469192868893953969393241127798079893957948567220245815180915479796258762690536922315044411208238302080330910409335088051118650282 | 2025-04-17T18:06:06 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,412.462538 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1583199029996762644120878 | 158319902999676264412087869091014684266378160117330968842714540321184241780367145365882867015893630379734578160132840956336538781388139886604742701580954 | 906227329673244984251677848939324039839640292504921382686447534786048040702200407963718795177085873510463959248629748967181061132393799102189593655463143 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.967614,
1.092963,
0.827337
],
[
1.482627,
0.169912,
-0.308032
],
[
2.403073,
-1.047717,
-0.459353
],
[
0.043907,
-0.225245,
-0.109294
],
[
-0.511515,
-1.461705,
0.160985
],
[
-1.850846,
-1.292536,
0.263059
],
[
-... | [
false,
false,
false
] | C6H10N2O | C6H10N2O | A10B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.3157894736842105,
0.5263157894736842,
0.10526315789473684,
0.05263157894736842
] | [
6,
6,
6,
6,
6,
7,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"CHON_750"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_1014394353171244897620657 | 10143943531712448976206572843346584134656298054201839916486712662381483711529275868482459873825117180229337702578985507758086936256713992403300125864952676 | 2025-04-16T21:52:07 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,819.478512 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5585239559587113139744353 | 558523955958711313974435362052439604073128589736558874945741182213897197334351058739998732129260838993029821150334614372121249546321949446208381484766737 | 8147791044323034488880749511671264052978274111357826861920136784747996306521134951574171825930923634179131187421727276412203386340078201205759243769707499 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.11835154,
1.53029582,
0.16868106
],
[
0.03458485,
0.01125851,
0.04259892
],
[
0.68406738,
-0.42838165,
-1.28137616
],
[
2.12296901,
0.06196453,
-1.363351
],
[
2.71437217,
0.2934113,
-2.38703902
],
[
0.62684216,
-1.94831407,... | [
false,
false,
false
] | C6H11NO | C6H11NO | A11B6CD | [
"C",
"H",
"N",
"O"
] | [
0.3157894736842105,
0.5789473684210527,
0.05263157894736842,
0.05263157894736842
] | [
6,
6,
6,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"CHON_2480"
] | null | data/MD/8305/MD_3844258920615407798638305.json | null | null | null | {"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"} |
PO_1014471430073417288216872 | 10144714300734172882168722896286795589468740181190269491734155763306378328865124595397453447414856415746544904546485884396055944612801514794652311170338692 | 2025-04-16T20:58:52 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,786.759902 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1170291214456749189578517 | 11702912144567491895785170032514520865534776460944608061403365210262337643542990624741528740246926667759331023029462848856861998395087752292498474552930309 | 3935264419385530457628202052440585035443668587910034189299636452721307592597927260575180685904948925085210474710285219910714158167876191296534864171501934 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.15816366,
-0.00238283,
0.00275137
],
[
-0.00567035,
1.20012629,
0.00806688
],
[
1.20038029,
1.83172046,
0.00037205
],
[
2.44670904,
1.13209527,
-0.015681
],
[
2.97635193,
0.15180136,
-1.10655188
],
[
4.09978986,
0.26496538,... | [
false,
false,
false
] | C6H9NO | C6H9NO | A9B6CD | [
"C",
"H",
"N",
"O"
] | [
0.35294117647058826,
0.5294117647058824,
0.058823529411764705,
0.058823529411764705
] | [
8,
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"CHON_4279"
] | null | data/MD/8305/MD_3844258920615407798638305.json | null | null | null | {"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.