| 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_1001377414042546482240335 | 
	10013774140425464822403357840803194016257649820249275309779444210065756755963670188715723760089038817479796717125706811832419956484406211402228638376864149 | 2025-04-16T21:38:17 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.813716 | 
	[
  [
    0.85228581,
    2.72565819,
    -4.77330487
  ],
  [
    2.14301033,
    -0.29920447,
    2.22398045
  ],
  [
    -1.69284682,
    -2.82575289,
    3.85540661
  ],
  [
    0.19436313,
    2.14971225,
    -3.56664429
  ],
  [
    0.18306398,
    0.66926833,
    -0.09287865
  ],
  [
    -1.65319401,
    -2.78378134,
    1.68841539
  ],
  [
    0.40920158,
    1.67417309,
    1.01447693
  ],
  [
    -1.20175825,
    -0.37384096,
    -0.47167497
  ],
  [
    0.31695969,
    1.05466851,
    -0.55068346
  ],
  [
    -0.86200055,
    -0.58850759,
    -0.78300184
  ],
  [
    -0.35301051,
    -0.32193974,
    -0.26249324
  ],
  [
    1.67275822,
    0.21932302,
    1.74799324
  ],
  [
    -0.5307234,
    0.03041324,
    0.46701653
  ],
  [
    -0.13628277,
    -0.68473065,
    -0.08016097
  ],
  [
    0.65817357,
    -0.645459,
    -0.41644689
  ]
] | 
	[] | null | null | null | null | null | null | 5.562377 | 2.235537 | null | 
	CO_1128102655069272383059191 | 
	1128102655069272383059191208871206591717728007109155634516844377996496018175831791967735861890348500248828405286859372678808689073485709265678115215246794 | 
	13090016946710638099659222425661993364442073408322046983713585037797593829733759653603053123414614089825857135114325685244819405389265744178130368445681559 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.83036342,
    -0.06161062,
    1.220664
  ],
  [
    -0.36242712,
    -0.34623314,
    0.38109186
  ],
  [
    -0.62300368,
    0.23683073,
    -0.85222799
  ],
  [
    0.23511555,
    0.98265998,
    -1.39131533
  ],
  [
    -2.02754357,
    0.11914149,
    -1.31929334
  ],
  [
    1.63496716,
    0.90240473,
    0.76531518
  ],
  [
    1.13680124,
    -0.93522192,
    2.37437801
  ],
  [
    -0.96319844,
    -1.05113623,
    0.94148814
  ],
  [
    -2.44103161,
    -0.9386976,
    -1.26606007
  ],
  [
    -2.01187416,
    0.73387316,
    -2.2319322
  ],
  [
    -2.54481788,
    0.75549907,
    -0.56076753
  ],
  [
    0.97844538,
    1.07980622,
    -0.77471669
  ],
  [
    0.23001228,
    -1.13588632,
    2.94533561
  ],
  [
    1.87044167,
    -0.36181823,
    3.0009058
  ],
  [
    1.48223883,
    -1.91650307,
    2.076754
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_110"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1005605972225487814427932 | 
	1005605972225487814427932466999820250475755056384841075114216352476871640568044667664616276209326218416358154027449485964655575007165884957701773536944239 | 2025-04-16T21:43:25 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.891555 | 
	[
  [
    -1.26024675,
    2.20207912,
    1.04939989
  ],
  [
    -0.70514034,
    -0.99726383,
    0.58810891
  ],
  [
    2.39968849,
    2.76293146,
    0.4961718
  ],
  [
    0.60817077,
    -1.28567751,
    -0.68199285
  ],
  [
    -2.54877245,
    2.17568166,
    3.73677609
  ],
  [
    -0.52798091,
    -0.23332633,
    -0.75469348
  ],
  [
    0.79414933,
    -0.2296702,
    2.16333791
  ],
  [
    0.14986771,
    -0.14769761,
    -0.7086266
  ],
  [
    1.15951401,
    -0.60988308,
    -1.98383676
  ],
  [
    0.98087624,
    -0.92776118,
    0.09216057
  ],
  [
    -0.85145387,
    -1.12861408,
    -0.95291272
  ],
  [
    -0.68792352,
    -0.92742039,
    -0.9869032
  ],
  [
    0.27131707,
    -0.57998718,
    -1.13424737
  ],
  [
    -0.25599035,
    -0.35669877,
    -0.79060982
  ],
  [
    0.47392459,
    0.28330792,
    -0.13213237
  ]
] | 
	[] | null | null | null | null | null | null | 5.019295 | 1.875022 | null | 
	CO_7633849390348662405585005 | 
	7633849390348662405585005972960911389701122964503790332626972245521619861552086882738183516513233538588270093088661043791516097792129676026666706840742139 | 
	8680388247209994373303917792668778041801292889518513276479381656358618703382680682970254258753949712663312455173018986622791660236151647531187014542180823 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    1.26740643,
    -0.22714709,
    0.6212777
  ],
  [
    0.2765234,
    -0.30480791,
    -0.41425518
  ],
  [
    -0.96899726,
    0.32964404,
    -0.3893182
  ],
  [
    -1.2068739,
    1.35824698,
    0.49735725
  ],
  [
    -1.90040351,
    0.04817027,
    -1.53897194
  ],
  [
    1.16290407,
    0.64812672,
    1.54833855
  ],
  [
    2.43770963,
    -1.10373039,
    0.70725816
  ],
  [
    0.33297321,
    -1.20319814,
    -1.02633556
  ],
  [
    -1.43534563,
    0.00882195,
    -2.47019686
  ],
  [
    -2.75007249,
    0.8307542,
    -1.57320002
  ],
  [
    -2.30470311,
    -0.85097043,
    -1.0798175
  ],
  [
    -0.36036261,
    1.44755744,
    1.13046374
  ],
  [
    3.04372984,
    -1.2693148,
    -0.16133762
  ],
  [
    2.23557755,
    -1.99504658,
    1.34806558
  ],
  [
    3.05615458,
    -0.57117178,
    1.4498134
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_356"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_4974175073931196198839954 | 
	497417507393119619883995421863543305078132693593186654357053097914190459650818511595681743102763913996930988015833851652320014182645459147902729574781636 | 2025-04-16T21:28:46 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.805989 | 
	[
  [
    2.6284971,
    -1.69380732,
    1.43625533
  ],
  [
    -0.45894205,
    -0.82960524,
    -0.33199227
  ],
  [
    -1.85718738,
    -0.66655048,
    -0.19131846
  ],
  [
    0.81415142,
    1.38015739,
    -0.07554132
  ],
  [
    3.26173309,
    0.14096761,
    -1.42303737
  ],
  [
    -3.86700823,
    -0.20822447,
    -2.44728538
  ],
  [
    0.52994293,
    -2.78313165,
    -0.30001787
  ],
  [
    -0.02360043,
    0.15907207,
    0.63326739
  ],
  [
    0.45686585,
    1.2378348,
    0.00286579
  ],
  [
    -0.64998322,
    0.06298393,
    0.45381039
  ],
  [
    -2.25548674,
    -1.73335133,
    0.87149203
  ],
  [
    2.98057359,
    1.0218121,
    1.76669834
  ],
  [
    0.39538402,
    2.51512912,
    -0.96250921
  ],
  [
    -0.29070194,
    1.01409622,
    0.91465086
  ],
  [
    -1.66423803,
    0.38261725,
    -0.34733826
  ]
] | 
	[] | null | null | null | null | null | null | 4.581082 | 2.282663 | null | 
	CO_3287687108372859663367404 | 
	3287687108372859663367404194484641272375629288374154834436994234675330446157057298574976025187071745513533595944942558487394924489603340049388701437472692 | 
	11153315480473553575095028383556046518131787473826316614875858915675959690707340053412565128725097852355554715777995922622195877780920616528423613245627674 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.82023713,
    0.01789798,
    -0.63950521
  ],
  [
    0.00078295,
    -0.51123451,
    0.35857252
  ],
  [
    1.09951987,
    0.18355373,
    1.0274124
  ],
  [
    1.48436201,
    1.25984294,
    0.57633965
  ],
  [
    1.58954689,
    -0.52091012,
    2.25719437
  ],
  [
    -0.50021266,
    1.17997328,
    -1.16448526
  ],
  [
    -1.97827975,
    -0.80756563,
    -1.07621866
  ],
  [
    -0.19329012,
    -1.58015957,
    0.54140742
  ],
  [
    2.14552629,
    -0.01824706,
    3.04357077
  ],
  [
    2.37020689,
    -1.23581905,
    1.83574725
  ],
  [
    0.88104403,
    -1.04189213,
    2.80142612
  ],
  [
    0.26709795,
    1.48334396,
    -0.72875381
  ],
  [
    -2.06294236,
    -1.86715187,
    -0.48165855
  ],
  [
    -1.95158361,
    -1.16317496,
    -2.1699105
  ],
  [
    -2.80834332,
    -0.20137064,
    -0.77190839
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_95"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_4998717347084990227330349 | 
	4998717347084990227330349496492933308538063772340502560600141759334921354031142888357029405820881257985927983138925643528821059174525322432311259732158969 | 2025-04-17T17:45:49 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.104183 | 
	[
  [
    0.400875,
    -0.2073638,
    -0.28268242
  ],
  [
    0.6189297,
    0.29906382,
    -0.66431708
  ],
  [
    1.39252631,
    1.11023284,
    1.24102115
  ],
  [
    0.63544031,
    -0.19965447,
    -0.338184
  ],
  [
    -1.85679076,
    2.44407425,
    -3.29079252
  ],
  [
    0.0800863,
    0.08686634,
    1.0141407
  ],
  [
    -0.46869821,
    0.10458764,
    -2.44895387
  ],
  [
    -0.79947811,
    -0.15515019,
    0.82612701
  ],
  [
    -0.35796268,
    -2.17943316,
    2.15908685
  ],
  [
    0.77061339,
    -0.26882731,
    0.05490678
  ],
  [
    0.43635572,
    -0.75106622,
    0.27786584
  ],
  [
    -1.01503272,
    -0.16342164,
    -0.47982893
  ],
  [
    0.18262427,
    -0.57522672,
    2.27378497
  ],
  [
    0.65526861,
    -0.55203652,
    -0.50144872
  ],
  [
    -0.67475711,
    1.00735514,
    0.15927425
  ]
] | 
	[] | null | null | null | null | null | null | 4.500054 | 1.606949 | null | 
	CO_7225431208157989759649698 | 
	7225431208157989759649698420657406526298943577016838907568583249238865693612985009066025225884125981503368007494691972616162775161150645433625286734227399 | 
	13260001912734923341947261337348349127174869127063054811128710795333240261300509004303280264555939833654156583436668134719492372069781583563327442633174142 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.46635057,
    1.27938431,
    0.25327323
  ],
  [
    0.69134517,
    0.03674466,
    -0.33308322
  ],
  [
    -0.25473979,
    -1.07040704,
    -0.13859024
  ],
  [
    -1.36478914,
    -0.90806643,
    0.44299016
  ],
  [
    0.37142182,
    -2.41308252,
    -0.45316956
  ],
  [
    -0.71788518,
    1.54530886,
    0.75977597
  ],
  [
    1.49666402,
    2.37534782,
    0.41275193
  ],
  [
    1.65477705,
    -0.09251868,
    -0.9169603
  ],
  [
    0.20646782,
    -3.10600611,
    0.28817931
  ],
  [
    1.38140752,
    -2.26387457,
    -0.80754241
  ],
  [
    -0.26227266,
    -2.64021145,
    -1.35943591
  ],
  [
    -1.11182057,
    0.6081291,
    0.85951692
  ],
  [
    1.45375297,
    3.00675016,
    -0.60537591
  ],
  [
    2.50367937,
    1.98626305,
    0.54044132
  ],
  [
    1.35207197,
    2.87020974,
    1.36913763
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_24"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1009634836304928908568975 | 
	10096348363049289085689750399146864221060770096230185101765740932148815181938916810057357379821391848458666621106820728245322085108985591300462876178032657 | 2025-04-16T18:45:49 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.535321 | 
	[
  [
    2.09769279,
    3.01048017,
    -0.35940208
  ],
  [
    -1.75439191,
    -2.39149787,
    -0.1561074
  ],
  [
    -0.016866,
    -0.30984048,
    -0.09109623
  ],
  [
    0.32044641,
    3.61594947,
    -1.85663414
  ],
  [
    -1.5245382,
    -1.81926326,
    2.33033876
  ],
  [
    -0.61272371,
    0.31150429,
    1.2079145
  ],
  [
    -1.87904154,
    0.46396913,
    1.85859928
  ],
  [
    0.30453482,
    -0.41055875,
    -0.34190937
  ],
  [
    -2.14687618,
    1.82208639,
    -1.03196384
  ],
  [
    -0.03393944,
    -1.59750033,
    -1.14880434
  ],
  [
    3.90608492,
    1.40928633,
    -0.78002708
  ],
  [
    0.26141169,
    -1.16399251,
    2.03854853
  ],
  [
    0.82762103,
    -2.6509571,
    -0.60021605
  ],
  [
    0.34489253,
    -0.67518175,
    0.25645687
  ],
  [
    -0.09430722,
    0.38551628,
    -1.32569739
  ]
] | 
	[] | null | null | null | null | null | null | 4.225166 | 2.37678 | null | 
	CO_7170782737869357965860735 | 
	7170782737869357965860735371159805376152212899276849276215862555539543532612907562747225362432102126083260265294337377382583413399023799768793020340874189 | 
	6930277044872354059604030898915254963834166637114112998901176713017306698829799612250440681546989577473579520036822456858756810097508170981700952645714370 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.02375662,
    -0.61410379,
    1.2070071
  ],
  [
    0.16087614,
    -0.51977598,
    -0.22690489
  ],
  [
    0.26354467,
    0.66685773,
    -0.86342862
  ],
  [
    0.31570033,
    1.76510319,
    -0.19347063
  ],
  [
    0.41409443,
    0.82605249,
    -2.33154202
  ],
  [
    0.56127812,
    0.28548415,
    1.85276257
  ],
  [
    -0.69440799,
    -1.73223379,
    1.83346562
  ],
  [
    -0.22004264,
    -1.3503218,
    -0.82785412
  ],
  [
    -0.23322365,
    1.50243896,
    -2.76871973
  ],
  [
    0.33604294,
    -0.13374144,
    -2.75671586
  ],
  [
    1.33558409,
    1.22535653,
    -2.45065703
  ],
  [
    0.31063649,
    1.68156859,
    0.75232136
  ],
  [
    0.04092611,
    -2.43931151,
    1.59171472
  ],
  [
    -1.69338627,
    -1.83781742,
    1.34596393
  ],
  [
    -0.73695814,
    -1.70707355,
    2.98081639
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_353"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_4444016834470523056447168 | 
	4444016834470523056447168740569386909335769826842721117148482585179035233964159368781439281433218986680973647496503290219577629313372144813502784234631538 | 2025-04-16T22:04:30 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.012104 | 
	[
  [
    -0.52354447,
    3.13990973,
    1.80139294
  ],
  [
    0.50727285,
    -2.56879001,
    -2.33051195
  ],
  [
    -0.6436437,
    0.30776616,
    2.36377181
  ],
  [
    0.11411653,
    -0.76846228,
    -1.36678736
  ],
  [
    2.28527936,
    -1.7836002,
    0.80542954
  ],
  [
    0.01241039,
    0.05963455,
    -1.76306333
  ],
  [
    0.00445746,
    -4.96137916,
    2.03876711
  ],
  [
    -0.25214302,
    0.1966407,
    2.91564735
  ],
  [
    -0.4151105,
    -0.12156542,
    -0.20979917
  ],
  [
    -0.52092892,
    0.10939349,
    0.88174254
  ],
  [
    -1.24820665,
    0.93623942,
    -0.34238244
  ],
  [
    0.36215928,
    1.81626193,
    -1.68396282
  ],
  [
    1.48337148,
    3.35471334,
    -1.87887705
  ],
  [
    0.48936096,
    0.39589472,
    -1.11824631
  ],
  [
    -1.65485105,
    -0.11265699,
    -0.11312087
  ]
] | 
	[] | null | null | null | null | null | null | 5.363942 | 2.463491 | null | 
	CO_8532197544863014667303966 | 
	8532197544863014667303966961987932132938986976078810822874556787385799208548399535410753838630610303538853752457719401153432558080745064537807793242974776 | 
	12160929423346852077022516475847535104453187724604379886435515807263213813901468361730341930872250030799358788027926223256355980092494293950419589082084433 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.19806765,
    1.32055967,
    0.14156812
  ],
  [
    0.2052082,
    0.20661477,
    0.97613266
  ],
  [
    0.27110825,
    -1.06560436,
    0.3729066
  ],
  [
    0.33681899,
    -1.26427738,
    -0.8928218
  ],
  [
    0.08759595,
    -2.31914801,
    1.10600151
  ],
  [
    0.36557395,
    1.24814759,
    -1.07474188
  ],
  [
    -0.21160216,
    2.70727941,
    0.85468098
  ],
  [
    0.22804229,
    0.27536469,
    2.00057469
  ],
  [
    -0.46413188,
    -3.04536325,
    0.50115487
  ],
  [
    -0.3597283,
    -2.18442173,
    2.07550627
  ],
  [
    1.10481707,
    -2.87620992,
    1.30965958
  ],
  [
    0.33198228,
    -0.33078911,
    -1.19233305
  ],
  [
    -0.00684747,
    3.51349438,
    0.28067552
  ],
  [
    -0.02918119,
    2.69262577,
    1.97858189
  ],
  [
    -1.27916277,
    2.64105401,
    0.82782073
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_383"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_4447844748336664052187433 | 
	4447844748336664052187433762022568658477326736926152400028934975673840007507313965405198420490257084113809854988375668133620153899188507868787501454532190 | 2025-04-16T18:15:45 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.183188 | 
	[
  [
    0.57660981,
    0.26227967,
    0.01207866
  ],
  [
    -2.55182815,
    -1.15999478,
    0.66608158
  ],
  [
    -0.85621393,
    -0.13493757,
    -1.89232252
  ],
  [
    -0.70950016,
    0.16789903,
    -0.12348066
  ],
  [
    1.24629663,
    0.66621977,
    2.50738837
  ],
  [
    1.48189647,
    -0.88043597,
    1.52606345
  ],
  [
    0.88937921,
    -0.68789025,
    -3.16490165
  ],
  [
    0.80536252,
    0.5355612,
    -0.14553131
  ],
  [
    -0.04073424,
    -0.26781762,
    -0.58742868
  ],
  [
    0.25637637,
    -0.60276184,
    -0.41351165
  ],
  [
    0.05109974,
    0.44835071,
    -0.33812086
  ],
  [
    0.88962376,
    0.29239902,
    -0.40678689
  ],
  [
    -2.45197366,
    0.11899438,
    -0.68409718
  ],
  [
    0.04874107,
    -0.16457685,
    1.32303753
  ],
  [
    0.36486455,
    1.4067111,
    1.7215318
  ]
] | 
	[] | null | null | null | null | null | null | 3.358689 | 1.666304 | null | 
	CO_8538458804838458832432255 | 
	8538458804838458832432255010640084274120331909385813920549528862184284879000505544956418574654412953393489849226830240033190969047860429575531087413602522 | 
	6309862990290757234050516609951259980060140645317058712414447171867960635385287181532393271582325617928454931980491279966185287903316775427794224599114859 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.23188495,
    1.33648006,
    -0.27627485
  ],
  [
    -0.5352331,
    0.20476257,
    -0.24538039
  ],
  [
    -0.13556894,
    -0.97176053,
    0.51208348
  ],
  [
    1.00752247,
    -1.09388351,
    1.04094851
  ],
  [
    -1.20347071,
    -2.12314435,
    0.45368504
  ],
  [
    1.46937932,
    1.2029408,
    0.06872253
  ],
  [
    -0.14916894,
    2.72663872,
    -0.55808572
  ],
  [
    -1.63262812,
    0.17086817,
    -0.48366395
  ],
  [
    -1.24530422,
    -2.47818721,
    1.52487435
  ],
  [
    -0.81414298,
    -2.93097798,
    -0.15729791
  ],
  [
    -2.23796897,
    -1.87582851,
    0.17905567
  ],
  [
    1.44204622,
    0.24419137,
    0.5776092
  ],
  [
    -1.10381955,
    2.69806095,
    -0.98472874
  ],
  [
    0.44515154,
    3.1663516,
    -1.43270459
  ],
  [
    -0.19641812,
    3.29141469,
    0.32356653
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_212"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1012507950210272704781364 | 
	10125079502102727047813640190699869009773375538304045653734124116501815888747620177487700119776874228917552256119939938518573668211158313868057773458648427 | 2025-04-16T16:10:44 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.000055 | 
	[
  [
    -1.85026764,
    0.11190334,
    -4.24162491
  ],
  [
    -0.10390575,
    1.25714343,
    0.2809077
  ],
  [
    -2.26646758,
    -0.64462311,
    -1.54757905
  ],
  [
    1.73747877,
    -0.49329895,
    1.86601112
  ],
  [
    1.06796934,
    1.4849061,
    -0.52978478
  ],
  [
    1.80220791,
    -1.23912522,
    3.36306253
  ],
  [
    0.1451991,
    -0.78200518,
    0.38791714
  ],
  [
    0.42545455,
    -0.0239257,
    -0.47313267
  ],
  [
    -0.78221676,
    0.29818689,
    -0.75623499
  ],
  [
    -0.05210092,
    0.37926564,
    0.072793
  ],
  [
    0.81789757,
    -2.46069066,
    0.27043928
  ],
  [
    -0.2538363,
    -0.05024983,
    0.45965799
  ],
  [
    -0.77747656,
    0.70340226,
    1.6162188
  ],
  [
    -0.74698722,
    -0.00151477,
    -0.76053119
  ],
  [
    0.83705149,
    1.46062577,
    -0.00811998
  ]
] | 
	[] | null | null | null | null | null | null | 4.628973 | 1.873561 | null | 
	CO_6796038152181099866603274 | 
	6796038152181099866603274914491678367750727804218236689331337084561920947114211152188886259904928019975906005897949328458688999681705403014632233888828760 | 
	9477130063563897246280401210224700036393394521058549572855077684534304579339017891546526286093970130114089807373649350223621590934531746764052433100788070 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.419726,
    1.03003586,
    0.89547311
  ],
  [
    -0.35407231,
    0.43683222,
    -0.43358969
  ],
  [
    0.49009853,
    -0.60853374,
    -0.65367715
  ],
  [
    0.92040489,
    -1.32040008,
    0.33205797
  ],
  [
    0.8080748,
    -1.23293969,
    -1.95807198
  ],
  [
    0.08631192,
    0.51410846,
    1.85842599
  ],
  [
    -1.22062536,
    2.27980872,
    0.89894038
  ],
  [
    -0.96180174,
    0.92576273,
    -1.20095331
  ],
  [
    1.62676761,
    -0.59805911,
    -2.38368226
  ],
  [
    0.03492917,
    -1.58780713,
    -2.66144944
  ],
  [
    1.46178109,
    -1.98794928,
    -1.63708617
  ],
  [
    0.74807998,
    -0.74086367,
    1.15531242
  ],
  [
    -1.68332476,
    2.31471906,
    1.85063065
  ],
  [
    -1.96111689,
    2.26514871,
    0.12131398
  ],
  [
    -0.55590047,
    3.08924314,
    0.71163176
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_15"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_4473707660179746709488412 | 
	4473707660179746709488412803833669183472906393405340303748623886487275496252349364463957939371509723789023731465104902516093096570833210885953701822378396 | 2025-04-16T18:49:39 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.191889 | 
	[
  [
    1.82657754,
    0.73092145,
    2.81224565
  ],
  [
    -0.18381842,
    -0.46792593,
    0.49919685
  ],
  [
    -0.99121582,
    0.64292622,
    -2.67899189
  ],
  [
    1.58503464,
    0.25822403,
    -0.13918231
  ],
  [
    -1.81834675,
    -0.19974976,
    1.25712177
  ],
  [
    -0.87978417,
    -0.90281602,
    -0.78133405
  ],
  [
    -0.17257237,
    1.00029218,
    -2.74056911
  ],
  [
    -0.23251008,
    -0.3063978,
    0.30981138
  ],
  [
    1.10293233,
    -0.62027403,
    -0.64687565
  ],
  [
    0.63141923,
    0.51559177,
    0.1163396
  ],
  [
    -0.34798081,
    -0.09331834,
    -0.72297248
  ],
  [
    -0.26031252,
    0.40093805,
    0.70439731
  ],
  [
    -0.08960354,
    -1.27965328,
    0.68366641
  ],
  [
    0.75016034,
    0.19855356,
    -0.0485116
  ],
  [
    -0.91997962,
    0.12268791,
    1.37565812
  ]
] | 
	[] | null | null | null | null | null | null | 3.432107 | 1.57292 | null | 
	CO_8872943197324946433520746 | 
	8872943197324946433520746899699509708787759352802642894163461683511842573897577747529526389764491455411933061211238415882366901937101406358878757420091303 | 
	2281121346223098783952106160571017024990880360482185139338434234774447708130918915899135400783461722129519177612973276053995513688817754028071184335369064 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.12190504,
    0.00866731,
    1.36842162
  ],
  [
    0.85519272,
    0.51891428,
    0.23955214
  ],
  [
    0.3129569,
    0.2991086,
    -0.97441532
  ],
  [
    -0.84655469,
    -0.36085214,
    -1.26300565
  ],
  [
    0.90777896,
    1.01219154,
    -2.19167088
  ],
  [
    -1.00514317,
    -0.47546752,
    1.35923543
  ],
  [
    0.83106321,
    0.17120313,
    2.78238731
  ],
  [
    1.78434967,
    1.11739744,
    0.2896695
  ],
  [
    1.70090555,
    0.46153914,
    -2.64582717
  ],
  [
    1.19354219,
    2.01190206,
    -1.87821781
  ],
  [
    0.08190811,
    1.15409416,
    -2.88441137
  ],
  [
    -1.10781781,
    -0.87736359,
    -0.46358622
  ],
  [
    0.96178082,
    1.30523465,
    2.88293417
  ],
  [
    1.78146103,
    -0.36689116,
    2.72962072
  ],
  [
    0.21783415,
    -0.419085,
    3.42848375
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_486"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_4524195556967358420676620 | 
	4524195556967358420676620559717621182750220218006016226261831001565556002839380815628965749529023593273423404024372155298868176059535789187289497727599623 | 2025-04-16T21:22:14 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.745224 | 
	[
  [
    -1.55605464,
    -1.29507206,
    -2.70039578
  ],
  [
    0.18914023,
    0.54273927,
    0.3390904
  ],
  [
    -0.34049836,
    0.6184728,
    2.63822402
  ],
  [
    1.42216763,
    -0.57380927,
    -0.18319909
  ],
  [
    1.02296704,
    0.16740146,
    -0.5572725
  ],
  [
    3.24878481,
    -0.1527572,
    0.17910776
  ],
  [
    2.822659,
    -0.12337155,
    -1.57645356
  ],
  [
    -1.59025573,
    0.54033794,
    -0.40890785
  ],
  [
    0.02768794,
    0.59003781,
    0.13756874
  ],
  [
    -0.64020526,
    -0.68639955,
    -0.12539006
  ],
  [
    -0.69564264,
    0.42222889,
    0.92423885
  ],
  [
    -1.30234586,
    -0.16544091,
    0.76026965
  ],
  [
    -1.15149747,
    0.70517621,
    1.5386773
  ],
  [
    -0.42657725,
    -0.02288316,
    -0.69437228
  ],
  [
    -1.03032944,
    -0.56666068,
    -0.27118561
  ]
] | 
	[] | null | null | null | null | null | null | 3.375004 | 1.739141 | null | 
	CO_7599162898132486316492386 | 
	7599162898132486316492386125745773001454812768679315680399234381071792135284331467722554304379210766937775268794985444629119458239757419865249808300798019 | 
	1016762302079030478191070872877480502587974123921156596651841658911164893726784767120187614360460755817306615233108358375255794774750351087831005467152461 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.42152894,
    0.01751263,
    -0.97135325
  ],
  [
    -0.53571171,
    0.47846398,
    -0.09102789
  ],
  [
    -0.20580277,
    0.46777095,
    1.20571367
  ],
  [
    1.01697295,
    0.33758049,
    1.64009118
  ],
  [
    -1.26870252,
    0.79493092,
    2.22227123
  ],
  [
    1.41805389,
    -0.59765056,
    -0.61711838
  ],
  [
    -0.18514011,
    -0.0637756,
    -2.36175593
  ],
  [
    -1.52784435,
    0.60904206,
    -0.41689985
  ],
  [
    -0.82140951,
    1.04206136,
    3.19275015
  ],
  [
    -1.93400754,
    -0.03842637,
    2.41049158
  ],
  [
    -1.76764732,
    1.59078549,
    1.64865951
  ],
  [
    1.62092714,
    0.05533641,
    0.7939709
  ],
  [
    0.56337171,
    -0.32051228,
    -3.24317168
  ],
  [
    -0.71493746,
    0.88886061,
    -2.47326587
  ],
  [
    -0.82030798,
    -0.93048204,
    -2.26102262
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_243"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_4526644307415428041186576 | 
	4526644307415428041186576157615083537270284293767575794496769975551882480919114535986497379157657028999240783201597019757656856857428496530541573747623265 | 2025-04-16T17:30:41 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.841001 | 
	[
  [
    -2.19053828,
    3.54531079,
    2.38846673
  ],
  [
    1.97121185,
    -0.0920003,
    -1.4986975
  ],
  [
    1.86454974,
    -1.42441087,
    0.1376704
  ],
  [
    -2.12370623,
    1.50274124,
    0.7605163
  ],
  [
    -1.5699708,
    1.20770181,
    0.17096244
  ],
  [
    0.61306674,
    -3.89320595,
    -0.4390372
  ],
  [
    2.17680052,
    0.90465422,
    -0.3858009
  ],
  [
    -0.95597795,
    0.13884271,
    -0.59787374
  ],
  [
    0.20395089,
    -0.49666258,
    0.23898156
  ],
  [
    0.29428524,
    0.58028516,
    0.43980621
  ],
  [
    0.32419721,
    -0.95931488,
    -0.44083067
  ],
  [
    0.52895356,
    0.50674534,
    -0.41611306
  ],
  [
    -2.2709309,
    -1.73596596,
    0.24865682
  ],
  [
    0.76238816,
    0.24451003,
    0.78941558
  ],
  [
    0.37172024,
    -0.02923077,
    -1.39612299
  ]
] | 
	[] | null | null | null | null | null | null | 4.80338 | 2.038612 | null | 
	CO_1141751715105428739951019 | 
	11417517151054287399510194103671275754525791662622769672667721128619336396961559249995752259057961486606655196010672591886253827196364725235753817050036621 | 
	9524809147804441646548890779865050047837753502134737519465059738861454359331506801375719633590553711495057437267150857991648706239847782971383109828750793 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.88740946,
    -0.64565102,
    -0.44067565
  ],
  [
    -0.12096247,
    -0.45914755,
    0.67813421
  ],
  [
    -0.69446472,
    0.84852435,
    0.8034
  ],
  [
    -0.17999024,
    1.77938782,
    0.07967232
  ],
  [
    -1.7589764,
    1.07851588,
    1.79627453
  ],
  [
    1.2407835,
    0.45735594,
    -1.08444343
  ],
  [
    1.39657591,
    -2.00323275,
    -0.58369463
  ],
  [
    -0.02128831,
    -1.18813392,
    1.52141279
  ],
  [
    -1.37438707,
    1.06721873,
    2.82881987
  ],
  [
    -2.53427085,
    0.27471761,
    1.64016798
  ],
  [
    -2.22772098,
    2.1197071,
    1.75075924
  ],
  [
    0.55225775,
    1.22932946,
    -0.54395186
  ],
  [
    0.71289064,
    -2.74744739,
    -0.35921056
  ],
  [
    2.14254411,
    -2.19494028,
    0.18393817
  ],
  [
    1.93786174,
    -2.24147045,
    -1.47529386
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_189"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1053285997332505589143429 | 
	10532859973325055891434290375475496394992316223339641295744256024394365523716642784746259546580082682720553927844181503183574977748051331216830673520935205 | 2025-04-16T21:12:08 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.418759 | 
	[
  [
    -0.46035031,
    0.40699487,
    2.93003295
  ],
  [
    -2.39971958,
    -0.43613386,
    -0.01608152
  ],
  [
    1.05424464,
    0.69598156,
    -0.93972937
  ],
  [
    -0.04591501,
    -0.79001548,
    -0.91811618
  ],
  [
    -1.66814284,
    1.16353783,
    0.82172128
  ],
  [
    0.29310709,
    -0.81284037,
    -1.96397794
  ],
  [
    0.86130069,
    0.08868192,
    -0.6887065
  ],
  [
    0.16931442,
    0.52368296,
    0.43215835
  ],
  [
    0.45589097,
    -0.24544817,
    0.88582681
  ],
  [
    0.1784681,
    0.60260487,
    -0.99020508
  ],
  [
    2.33704535,
    -1.88449027,
    -0.50913416
  ],
  [
    0.07697776,
    0.40306851,
    0.15221357
  ],
  [
    0.15618588,
    -0.39412214,
    1.27367191
  ],
  [
    -0.22575181,
    0.36469759,
    0.03729633
  ],
  [
    -0.78265536,
    0.31380019,
    -0.50697046
  ]
] | 
	[] | null | null | null | null | null | null | 3.045046 | 1.520208 | null | 
	CO_5418263692865972860205496 | 
	5418263692865972860205496096610786582041292240520752395464024196969859550085044505396949534771509509721639688815563671868961786571970838970680725694750565 | 
	9091727675325439897951289376336936158143699883382171719296063846708640268416578716323040910380861438069631536153940448849641830990619763458869965375838454 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.99748706,
    0.17372126,
    0.49207677
  ],
  [
    0.3525246,
    0.47977112,
    0.96070103
  ],
  [
    1.34394091,
    0.20743848,
    0.09681995
  ],
  [
    1.12557715,
    -0.37390821,
    -1.05388186
  ],
  [
    2.73577635,
    0.66739931,
    0.27749192
  ],
  [
    -1.29622624,
    -0.48059156,
    -0.50485236
  ],
  [
    -2.14650534,
    0.60400958,
    1.39753219
  ],
  [
    0.50623425,
    0.82961144,
    1.96961
  ],
  [
    2.87216095,
    1.0440487,
    1.2827784
  ],
  [
    2.93286856,
    1.53078598,
    -0.338602
  ],
  [
    3.28354161,
    -0.1553696,
    -0.02824245
  ],
  [
    0.12597165,
    -0.6651772,
    -1.07502347
  ],
  [
    -1.76334406,
    0.73354595,
    2.39459547
  ],
  [
    -2.97402023,
    -0.11979331,
    1.3065064
  ],
  [
    -2.35629072,
    1.65209018,
    1.15664631
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_325"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_4549446815749915618237365 | 
	4549446815749915618237365068538521843875805419975007960883900234363044693960093075432717192021701557580299276167409526486198506406326156618759200899512657 | 2025-04-17T17:56:16 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.682298 | 
	[
  [
    -1.27109383,
    -1.91394343,
    -1.35522812
  ],
  [
    -2.4547275,
    0.09708188,
    3.12998396
  ],
  [
    2.25375976,
    -0.16096288,
    -3.99091421
  ],
  [
    0.76141392,
    -0.9172879,
    1.5233014
  ],
  [
    -1.08035154,
    -0.65291884,
    -3.01790607
  ],
  [
    0.20608642,
    0.52061516,
    0.27980669
  ],
  [
    2.12783109,
    2.39557757,
    -2.13768631
  ],
  [
    -0.02914344,
    1.16032159,
    -0.52894183
  ],
  [
    -0.50184509,
    2.58448007,
    2.03976927
  ],
  [
    0.22827722,
    -3.05214625,
    2.39770806
  ],
  [
    0.83876171,
    0.69165732,
    0.13750547
  ],
  [
    0.01416234,
    0.35567571,
    -0.68160867
  ],
  [
    -1.76133166,
    -0.83432022,
    -0.11827942
  ],
  [
    0.99650021,
    -0.52316465,
    1.21113446
  ],
  [
    -0.32829961,
    0.24933487,
    1.11135531
  ]
] | 
	[] | null | null | null | null | null | null | 4.586146 | 2.404394 | null | 
	CO_1316810303673519078692998 | 
	13168103036735190786929988857331659334270056110391531140963061706469097102521922782137613069329698637177177657609707702129957537749189600257716257698734373 | 
	12280226273455358683071268952591640967837043733610842566888029207500810157946624568998126077655804496159489304952649301774167750450076805239031428836110560 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    1.28043397,
    -0.34629287,
    -0.26032802
  ],
  [
    0.20147498,
    -0.35254504,
    0.67284227
  ],
  [
    -0.8778045,
    0.58562846,
    0.83007877
  ],
  [
    -0.93223832,
    1.6055369,
    -0.10396099
  ],
  [
    -2.05823675,
    0.50663573,
    1.67197564
  ],
  [
    1.50036625,
    0.55168003,
    -1.08824662
  ],
  [
    1.85605401,
    -1.800634,
    -0.37239526
  ],
  [
    0.15224047,
    -1.28328003,
    1.33774388
  ],
  [
    -2.0136734,
    1.31635514,
    2.30317556
  ],
  [
    -1.96549362,
    -0.36353658,
    2.18987732
  ],
  [
    -3.04505087,
    0.38036914,
    1.12159176
  ],
  [
    -0.02514251,
    1.51112266,
    -0.51461036
  ],
  [
    1.20161056,
    -2.60670875,
    -0.58990773
  ],
  [
    2.32415264,
    -2.00911748,
    0.561505
  ],
  [
    2.58997024,
    -1.84823006,
    -1.25303366
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_90"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_4568141926338067007590536 | 
	4568141926338067007590536775615158042359464845504004511582433592323674556774010962127473803936761664350135841158768235651728098972886313244055001315403248 | 2025-04-16T17:33:30 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.171718 | 
	[
  [
    1.28643237,
    0.25309875,
    0.3112123
  ],
  [
    0.16624228,
    -1.18035578,
    0.09287549
  ],
  [
    -0.26229724,
    1.74567687,
    -1.2313603
  ],
  [
    0.59083898,
    -2.33372554,
    0.8244259
  ],
  [
    1.67569306,
    -2.60613266,
    0.80197774
  ],
  [
    -0.0537528,
    0.87081854,
    0.33753078
  ],
  [
    -0.06547606,
    0.66472435,
    3.68237731
  ],
  [
    -0.51528484,
    1.42857461,
    -0.59267067
  ],
  [
    -0.97400602,
    0.85023634,
    0.66574346
  ],
  [
    0.36777098,
    1.18544333,
    -0.83170364
  ],
  [
    -1.42785562,
    0.32714147,
    -0.99262368
  ],
  [
    0.00391588,
    -0.5032777,
    0.42070832
  ],
  [
    1.18419696,
    1.65987407,
    -2.00143821
  ],
  [
    -1.11927034,
    -0.51045654,
    -0.48801559
  ],
  [
    -0.85714761,
    -1.85164009,
    -0.9990392
  ]
] | 
	[] | null | null | null | null | null | null | 3.742466 | 1.904995 | null | 
	CO_7783233298944677600548257 | 
	7783233298944677600548257857351833718719364514779593147016546098261640812836514241733998919590456844895671047500730811370916999486947835036584995427316595 | 
	1028140189979276060267684540424832542597610182147499786925272148814706797607498604123273160397145379008993448211351538167699811330961594292599166754121617 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.39683541,
    -0.17148775,
    -0.89618987
  ],
  [
    -0.00517265,
    0.88849946,
    -0.05920082
  ],
  [
    0.67796403,
    0.68206706,
    1.21487283
  ],
  [
    0.87867217,
    -0.45520259,
    1.61407052
  ],
  [
    1.18062455,
    1.91065639,
    1.99913822
  ],
  [
    -0.05754607,
    -1.4323744,
    -0.59845953
  ],
  [
    -1.2767584,
    -0.08725585,
    -2.11274748
  ],
  [
    -0.14607448,
    1.89021263,
    -0.37019003
  ],
  [
    0.36241008,
    2.3730934,
    2.50524192
  ],
  [
    1.66893602,
    2.557737,
    1.30366689
  ],
  [
    2.00519832,
    1.58307517,
    2.7631798
  ],
  [
    0.43682385,
    -1.28193444,
    0.2858606
  ],
  [
    -1.09264053,
    0.59820138,
    -2.86753162
  ],
  [
    -2.11884302,
    0.37571702,
    -1.57315485
  ],
  [
    -1.36612231,
    -1.08794698,
    -2.40795826
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_298"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1055414127215823771219432 | 
	10554141272158237712194326612865031293717790247570821211059046140877305699242306831952484002552424193350046409959960603955696100915027337102379873336720178 | 2025-04-16T21:22:14 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.063194 | 
	[
  [
    -1.66253577,
    0.5842735,
    -2.23677964
  ],
  [
    0.61915243,
    1.4301884,
    0.29589173
  ],
  [
    -3.7852992,
    -3.85536338,
    -0.29280329
  ],
  [
    0.00897316,
    1.71775343,
    -0.80691063
  ],
  [
    0.93124814,
    3.01434441,
    -1.5954408
  ],
  [
    0.4691628,
    0.36796789,
    0.30714755
  ],
  [
    0.80941949,
    -1.05373705,
    -1.85110642
  ],
  [
    0.81981884,
    -1.03141586,
    0.67138951
  ],
  [
    0.01108204,
    0.02038537,
    0.87960085
  ],
  [
    0.7976867,
    -0.68989872,
    0.66539212
  ],
  [
    0.72979561,
    -0.36828289,
    0.12684077
  ],
  [
    0.99049978,
    -0.98304245,
    1.2003646
  ],
  [
    0.37288898,
    0.06419079,
    0.18904263
  ],
  [
    -0.10945883,
    0.16666006,
    -0.35348878
  ],
  [
    -1.00243417,
    0.6159765,
    2.80085982
  ]
] | 
	[] | null | null | null | null | null | null | 5.41092 | 1.891183 | null | 
	CO_1118311451933767231626458 | 
	11183114519337672316264584046829234420331738903369330021376433167152106304113582049743984645687314197960550226103472781824944595423324032021433958640430163 | 
	4025622275326438923178518213943794948486645017054595793401875941712869817946096310331178063276844817367742543577925117071898736906759491360039451446722639 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.71487547,
    -0.65720656,
    0.15436903
  ],
  [
    0.64432636,
    -0.4340507,
    0.39051951
  ],
  [
    1.22440245,
    0.86304037,
    0.26084523
  ],
  [
    0.53378503,
    1.78115102,
    -0.34385158
  ],
  [
    2.51427165,
    1.03329889,
    0.87180441
  ],
  [
    -1.39397957,
    0.15643533,
    -0.57010456
  ],
  [
    -1.51505432,
    -1.79470291,
    0.71802239
  ],
  [
    1.16738092,
    -1.13184726,
    0.99670548
  ],
  [
    2.45939964,
    1.31993436,
    1.91458298
  ],
  [
    2.85910833,
    1.95241129,
    0.2951351
  ],
  [
    3.08553648,
    0.13565055,
    0.67499471
  ],
  [
    -0.40454867,
    1.42621633,
    -0.74813742
  ],
  [
    -1.01351831,
    -2.76484737,
    0.86868055
  ],
  [
    -2.41996514,
    -1.98190653,
    0.1251233
  ],
  [
    -1.83954554,
    -1.39360184,
    1.617008
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_327"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_4607730999282475462736684 | 
	4607730999282475462736684708997045926505639865170150545341473982810663714172087042045172626390294352430860478153298778702079951201677474099558213503501178 | 2025-04-16T20:58:52 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.846781 | 
	[
  [
    -1.28475846,
    -1.78412251,
    -1.70649236
  ],
  [
    2.58376228,
    1.86903259,
    1.88581335
  ],
  [
    0.65115812,
    -0.02402534,
    1.20438464
  ],
  [
    -2.48914652,
    0.73954012,
    0.55257582
  ],
  [
    -5.13216392,
    2.92985599,
    1.82001714
  ],
  [
    0.40477822,
    1.63343412,
    1.68430514
  ],
  [
    -0.69006482,
    -1.47453472,
    2.10982764
  ],
  [
    0.39687775,
    -1.3969345,
    -1.85766461
  ],
  [
    0.97157758,
    0.66385401,
    0.39717104
  ],
  [
    2.26104762,
    -2.93836728,
    -3.21106813
  ],
  [
    0.23281405,
    -0.58261532,
    0.06113887
  ],
  [
    0.59700409,
    -0.96514059,
    -1.10893583
  ],
  [
    0.610656,
    0.14806321,
    -0.32119588
  ],
  [
    0.01261322,
    -0.26172507,
    -0.899648
  ],
  [
    0.8738448,
    1.44368531,
    -0.61022884
  ]
] | 
	[] | null | null | null | null | null | null | 6.183496 | 2.393363 | null | 
	CO_5667827724975064283215888 | 
	5667827724975064283215888264404009538436645155573753886840203964606926521039561187119735870775013968366674020517679303422216384462608783568057922539849804 | 
	3198316843267507772006499574458169640735321733394964580181825789162561378221982347222224765043930248628001102227703269219946737086226703320993925366973322 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    1.3137528,
    0.35432746,
    0.38102079
  ],
  [
    0.27802112,
    -0.38655972,
    -0.38720034
  ],
  [
    -1.01496901,
    -0.07943692,
    -0.16527624
  ],
  [
    -1.34048755,
    0.70668718,
    0.82797839
  ],
  [
    -1.97515857,
    -0.59439471,
    -1.11875956
  ],
  [
    0.9923183,
    1.03442657,
    1.35103036
  ],
  [
    2.73514278,
    0.120273,
    -0.01584785
  ],
  [
    0.63234708,
    -0.95782087,
    -1.18036066
  ],
  [
    -2.93826379,
    -1.12282907,
    -0.78231167
  ],
  [
    -1.54530937,
    -1.24905455,
    -1.73292433
  ],
  [
    -2.38081822,
    0.29772015,
    -1.68953401
  ],
  [
    -0.57142452,
    1.0935044,
    1.38917055
  ],
  [
    2.80228571,
    -0.39248593,
    -0.97709901
  ],
  [
    3.02996944,
    -0.5601134,
    0.84965821
  ],
  [
    3.35421306,
    0.93345821,
    0.29297945
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_241"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1056586140904890326023674 | 
	10565861409048903260236747691766198215764339897724974267507374185805494946134024709116432590084719342035790962978601421594804463449159380785136399340086207 | 2025-04-16T21:29:37 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.211179 | 
	[
  [
    3.79286456,
    2.04681988,
    -1.38819307
  ],
  [
    0.34556232,
    1.08735882,
    3.30097954
  ],
  [
    1.20815246,
    -0.1126552,
    -0.65223471
  ],
  [
    0.03821729,
    0.40066866,
    -0.94062757
  ],
  [
    0.39743495,
    0.18652842,
    2.17961817
  ],
  [
    -0.34197514,
    0.09762806,
    -0.0107507
  ],
  [
    -3.09173134,
    -0.2342072,
    -0.10587908
  ],
  [
    -0.61975347,
    -0.37875565,
    -1.37661487
  ],
  [
    0.00593528,
    -0.33558523,
    -0.7966335
  ],
  [
    -0.30252332,
    -0.02860941,
    -0.85852795
  ],
  [
    -0.36212975,
    0.07043057,
    -0.09719032
  ],
  [
    -0.70200443,
    -0.73620927,
    0.59501643
  ],
  [
    -0.51279211,
    -0.14627969,
    0.6013146
  ],
  [
    0.30406023,
    -2.20376776,
    0.11523396
  ],
  [
    -0.15931754,
    0.286635,
    -0.56551094
  ]
] | 
	[] | null | null | null | null | null | null | 4.527955 | 1.645302 | null | 
	CO_9964690006164768760589339 | 
	9964690006164768760589339250944484542286234402381403109310370589554271182742329593605659558919154751984193207889777589727090280197960393949892399300874503 | 
	2138722166125229495433969207924977624947742582763269705390968283663220678542540170621002575531191045084938504786295952341766186916551435678405021712275590 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.96168606,
    -0.37731832,
    0.62256664
  ],
  [
    -0.16155152,
    0.02310793,
    -0.59853203
  ],
  [
    1.0043839,
    0.73428879,
    -0.39333879
  ],
  [
    1.58204554,
    0.96966866,
    0.79449602
  ],
  [
    1.90515999,
    1.13704874,
    -1.56528919
  ],
  [
    -0.54278365,
    -0.17325914,
    1.78067874
  ],
  [
    -2.10797515,
    -1.10509666,
    0.2551123
  ],
  [
    -0.58633059,
    0.06932513,
    -1.56713264
  ],
  [
    1.31084487,
    1.48058791,
    -2.40839439
  ],
  [
    2.61741161,
    0.28690451,
    -1.65465461
  ],
  [
    2.58368958,
    1.95512079,
    -1.22338973
  ],
  [
    0.90655091,
    0.75944753,
    1.47839913
  ],
  [
    -2.93905232,
    -0.9873103,
    0.94457354
  ],
  [
    -1.793105,
    -2.11119431,
    0.23263166
  ],
  [
    -2.45769726,
    -0.89808416,
    -0.7527883
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_209"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_4602429249999595978736062 | 
	460242924999959597873606238325946761088867746241680588578309308009420902322554446877181248450846839600463872647963204532430740893168744497924989591134827 | 2025-04-16T18:33:21 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.731101 | 
	[
  [
    -3.46521121,
    4.53118016,
    -0.46695869
  ],
  [
    6.06113764,
    -1.48808712,
    -3.58279156
  ],
  [
    -2.27663577,
    0.31822104,
    3.14540191
  ],
  [
    0.83174338,
    0.26712046,
    -1.33060392
  ],
  [
    -0.40441742,
    -1.24011309,
    -0.49706623
  ],
  [
    -0.82897359,
    -0.71375104,
    0.66375072
  ],
  [
    0.00254303,
    1.21838381,
    -0.40489026
  ],
  [
    -1.0745745,
    -1.10493753,
    1.88147603
  ],
  [
    -0.67215971,
    -1.23769373,
    0.32132676
  ],
  [
    0.8603233,
    0.66092323,
    0.08881075
  ],
  [
    0.64524483,
    -0.46199412,
    -0.46476747
  ],
  [
    0.39241515,
    -0.2986517,
    0.27864445
  ],
  [
    0.00655412,
    0.27397154,
    0.62627056
  ],
  [
    0.55673194,
    -0.9252205,
    -0.38034529
  ],
  [
    -0.63472119,
    0.2006486,
    0.12174225
  ]
] | 
	[] | null | null | null | null | null | null | 7.196401 | 2.088222 | null | 
	CO_8053730685017194418756254 | 
	8053730685017194418756254110580527521071959943854816255248059105684032042735552120795766692652960131001660250113739896133700769581384458528080005841074774 | 
	4121510398490317241330378307856615725893253700665950065919995733666973776549297715239533427645675593993680910656636079831417095140151837309860123627218385 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.00037269,
    1.24848722,
    -0.08819668
  ],
  [
    0.8019193,
    0.20582885,
    0.01112752
  ],
  [
    0.46834175,
    -1.02257697,
    0.42807972
  ],
  [
    -0.70607606,
    -1.14763987,
    1.11768473
  ],
  [
    1.36460298,
    -2.14675801,
    0.36116315
  ],
  [
    -1.16682144,
    1.29888346,
    0.37901681
  ],
  [
    0.44800489,
    2.48276903,
    -0.81338512
  ],
  [
    1.69939835,
    0.40032379,
    -0.74891004
  ],
  [
    0.8648988,
    -2.97653826,
    0.81715074
  ],
  [
    2.31042504,
    -2.10004479,
    0.88431579
  ],
  [
    1.45848515,
    -2.33724157,
    -0.71018655
  ],
  [
    -1.18861017,
    -0.21953601,
    0.9280154
  ],
  [
    -0.41563084,
    2.90698694,
    -1.37378351
  ],
  [
    1.23903906,
    2.46550693,
    -1.56605058
  ],
  [
    0.90618519,
    3.19369819,
    -0.08758484
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_408"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_4598431921491120268980486 | 
	4598431921491120268980486200382018369915502331820070804827142450749761040077644309497768179472668801063382406437392885567874448814617222354977412485949056 | 2025-04-16T17:07:03 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.307319 | 
	[
  [
    0.77852204,
    -0.9329823,
    0.3201586
  ],
  [
    -1.40018324,
    -1.28812189,
    0.0736184
  ],
  [
    2.60183341,
    0.45137018,
    -1.58191506
  ],
  [
    -3.91564277,
    -0.81902182,
    0.41880784
  ],
  [
    -1.36197224,
    0.85693456,
    1.30710873
  ],
  [
    -2.03517311,
    -0.46271338,
    1.09161312
  ],
  [
    -1.34942126,
    1.6641361,
    -0.22300403
  ],
  [
    1.28658658,
    0.32945318,
    -0.24695822
  ],
  [
    0.67706654,
    -1.93502908,
    1.293951
  ],
  [
    2.20747722,
    1.18933516,
    -1.67604857
  ],
  [
    -0.92836462,
    -0.25305317,
    -1.08731636
  ],
  [
    0.47452637,
    1.19792113,
    -1.10601687
  ],
  [
    0.52441606,
    1.31618012,
    0.91499226
  ],
  [
    2.44217254,
    -1.87256956,
    0.24801128
  ],
  [
    -0.00184352,
    0.55816077,
    0.25299787
  ]
] | 
	[] | null | null | null | null | null | null | 4.022245 | 2.14478 | null | 
	CO_1695829974879595210929019 | 
	1695829974879595210929019989377311146982820906897042853076484759788984715250665389048574353389387503914182580225756802047944487468818625859170515324130487 | 
	362645278980890200789687570144357212560985595853830757514945447117915613235386669922958126360291895639103737255526968073959909643586956141077394121535808 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.31717505,
    0.91795725,
    1.04990647
  ],
  [
    0.92179214,
    0.54628156,
    -0.13338188
  ],
  [
    0.08479204,
    -0.38745892,
    -0.85906019
  ],
  [
    -1.11246732,
    -0.39363768,
    -0.71427067
  ],
  [
    0.66235803,
    -1.36415123,
    -1.86092
  ],
  [
    -0.93174126,
    0.81050139,
    1.36600147
  ],
  [
    1.15607054,
    1.24400289,
    2.20650902
  ],
  [
    1.96037324,
    0.29982937,
    -0.06759996
  ],
  [
    1.00320374,
    -2.2278317,
    -1.37289386
  ],
  [
    1.49573022,
    -0.98608096,
    -2.33971842
  ],
  [
    -0.1290707,
    -1.67627168,
    -2.50185713
  ],
  [
    -1.38925917,
    0.03309499,
    0.88673262
  ],
  [
    1.54136948,
    2.19957136,
    1.87768002
  ],
  [
    1.96536487,
    0.6068707,
    2.17290275
  ],
  [
    0.59968352,
    1.14433342,
    3.1441176
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_187"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1017893315097144259903805 | 
	10178933150971442599038054299474496708783928739546591050602382134061076007592365759000665339543479387131266092148083810150708327718605482987723829320084996 | 2025-04-16T21:51:46 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.941874 | 
	[
  [
    0.68166615,
    1.16434572,
    -2.86309019
  ],
  [
    -3.38740396,
    1.95852243,
    2.51066248
  ],
  [
    -0.02608837,
    -1.64968566,
    1.21831379
  ],
  [
    0.33874963,
    1.37440251,
    -1.91802222
  ],
  [
    -0.25980657,
    -3.41770903,
    0.52760073
  ],
  [
    1.57966169,
    -2.60743333,
    0.23034314
  ],
  [
    1.66840946,
    -1.63101338,
    1.76803763
  ],
  [
    0.22802586,
    -0.61356889,
    0.30932398
  ],
  [
    -0.44035214,
    0.49044958,
    -0.35130571
  ],
  [
    1.13227086,
    0.11853321,
    -0.29849895
  ],
  [
    -0.2060247,
    3.00258001,
    0.33925364
  ],
  [
    -1.35984429,
    2.27518691,
    -0.11739121
  ],
  [
    0.28276362,
    0.61889124,
    -0.60187923
  ],
  [
    -0.15988791,
    -0.40314114,
    0.16834947
  ],
  [
    -0.07213932,
    -0.68036017,
    -0.92169735
  ]
] | 
	[] | null | null | null | null | null | null | 4.649058 | 2.170186 | null | 
	CO_2542985010053373149782613 | 
	2542985010053373149782613193632270092404351780505966099003710119826518910499871017461298989394314182964076787643632205351217502244463337861076642796869899 | 
	7093316259747847788384288845581761163235819102395562182159169525013397948011449478309206149752605919709279941935999510023646800457382323612037396551036999 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.85997739,
    -0.80247596,
    -0.04102855
  ],
  [
    0.03491568,
    -0.13360898,
    0.7221264
  ],
  [
    -0.68200121,
    1.14535975,
    0.48129835
  ],
  [
    -0.39969979,
    1.90357017,
    -0.41574913
  ],
  [
    -1.7753548,
    1.40103809,
    1.51409788
  ],
  [
    1.28224304,
    -0.29936478,
    -1.22566381
  ],
  [
    1.46463337,
    -2.03832231,
    0.32349741
  ],
  [
    -0.33556142,
    -0.57707571,
    1.64392405
  ],
  [
    -1.41740666,
    0.87823867,
    2.45111256
  ],
  [
    -2.81035677,
    0.94330484,
    1.31850573
  ],
  [
    -1.9887335,
    2.38501542,
    1.74445155
  ],
  [
    0.78474378,
    0.45139399,
    -1.48394344
  ],
  [
    0.97539454,
    -2.61287302,
    1.16578904
  ],
  [
    2.50427136,
    -1.74557218,
    0.63436368
  ],
  [
    1.63674765,
    -2.68707148,
    -0.51837758
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_130"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_4625094640804299926740277 | 
	4625094640804299926740277622083056980801945400310969370861433086076332009703511910079202462010716842890471266116206809571655246657534251022421744944065950 | 2025-04-16T18:43:26 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.546445 | 
	[
  [
    1.50133315,
    -0.06822422,
    1.70997051
  ],
  [
    -2.12762509,
    2.50181199,
    -1.04994758
  ],
  [
    0.71705458,
    -0.65811363,
    0.44013683
  ],
  [
    0.41902732,
    -2.11392819,
    -0.51336785
  ],
  [
    1.33847389,
    2.05562052,
    1.43364634
  ],
  [
    -1.08389864,
    0.06529483,
    -3.31644293
  ],
  [
    -3.70491101,
    0.82198012,
    2.05287899
  ],
  [
    0.80376869,
    -1.4426879,
    -0.22789504
  ],
  [
    -0.15795535,
    0.47181563,
    -0.711482
  ],
  [
    -1.35603239,
    -1.58896894,
    0.69541804
  ],
  [
    0.3649668,
    0.32728206,
    1.12854179
  ],
  [
    0.74834167,
    0.39647042,
    1.3154624
  ],
  [
    0.26502711,
    -1.71105282,
    -0.16997809
  ],
  [
    2.72541452,
    1.20704835,
    -1.79552109
  ],
  [
    -0.45298525,
    -0.26434823,
    -0.99142033
  ]
] | 
	[] | null | null | null | null | null | null | 4.314664 | 2.235106 | null | 
	CO_2626823315522395349399224 | 
	2626823315522395349399224346185528504914795154518772570604789479370632863677202343058055212752583518944018815655638085885112669505380064700579145647006020 | 
	12771202539715528669275405189607593162643159363739395519972180336220639374179657759269213327463947464826946381202188627443297962045341280470921589703660314 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.24883956,
    -0.13633584,
    -0.93734392
  ],
  [
    0.39836751,
    -0.63715656,
    0.18828497
  ],
  [
    0.4989354,
    0.26980913,
    1.29707465
  ],
  [
    0.04936961,
    1.45192119,
    1.50299642
  ],
  [
    1.29123495,
    -0.52245832,
    2.29561273
  ],
  [
    -0.84992287,
    1.01836404,
    -0.76350345
  ],
  [
    -0.10193173,
    -0.77455633,
    -2.27030557
  ],
  [
    0.68158199,
    -1.64068437,
    0.34456532
  ],
  [
    2.28596645,
    -0.98697862,
    2.10755955
  ],
  [
    0.69319447,
    -1.32758769,
    2.61399249
  ],
  [
    1.39939928,
    0.14974761,
    3.13516131
  ],
  [
    -0.8834329,
    1.2963546,
    0.17717787
  ],
  [
    -0.04004975,
    -1.81319663,
    -2.07339076
  ],
  [
    0.67592574,
    -0.39197063,
    -2.81158648
  ],
  [
    -1.04924216,
    -0.5028759,
    -2.73456526
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_461"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1019562455042782447748977 | 
	10195624550427824477489778271857559180605094210493674527645845704871287589383579656846773539231261079935758014939600922600296684692942559542766223222913462 | 2025-04-16T21:43:16 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.128601 | 
	[
  [
    3.33540057,
    -2.60712305,
    0.8397287
  ],
  [
    -0.91483813,
    1.40995469,
    -0.99565898
  ],
  [
    0.47073578,
    -1.64525359,
    1.5933242
  ],
  [
    -0.41839699,
    1.07567097,
    -2.21223173
  ],
  [
    -1.19922691,
    1.07304626,
    -1.44533273
  ],
  [
    -1.49962516,
    1.12308202,
    -0.91793009
  ],
  [
    2.17775385,
    0.22335334,
    -0.02995239
  ],
  [
    0.62736796,
    -0.21097523,
    0.12431834
  ],
  [
    0.27667749,
    -0.25909995,
    0.1182952
  ],
  [
    0.56196921,
    0.19391756,
    -0.73877297
  ],
  [
    0.55764092,
    -0.28672499,
    0.71292838
  ],
  [
    -0.57619681,
    -0.54048556,
    1.78342269
  ],
  [
    -1.04699078,
    0.8583512,
    1.44065367
  ],
  [
    -0.97373168,
    0.05672934,
    -0.3839346
  ],
  [
    -1.37853931,
    -0.46444301,
    0.11114232
  ]
] | 
	[] | null | null | null | null | null | null | 4.315916 | 1.7963 | null | 
	CO_9095129294264957528161941 | 
	9095129294264957528161941256820631000079319141888044101142094732650309999721936165070947616201382650814061441872309473928449518656063182793933966317067916 | 
	7197704896761955489414319645205512182396314950634319470588607032659293022266943524340788619400852480590507163186400771108661277246949374940644565584821848 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.11134233,
    -0.20527645,
    1.30862826
  ],
  [
    -0.67433958,
    0.32155696,
    0.13896628
  ],
  [
    0.14082535,
    0.71469613,
    -0.91779598
  ],
  [
    1.46971893,
    0.58953479,
    -0.85125352
  ],
  [
    -0.368504,
    0.94598077,
    -2.26274241
  ],
  [
    1.16298701,
    -0.42488801,
    1.4638305
  ],
  [
    -0.91537412,
    -0.73736377,
    2.44827458
  ],
  [
    -1.77941359,
    0.46390017,
    0.02659515
  ],
  [
    -0.75563787,
    0.02216101,
    -2.73736131
  ],
  [
    0.461344,
    1.32131897,
    -2.84752664
  ],
  [
    -1.2283161,
    1.66554079,
    -2.42811888
  ],
  [
    1.797819,
    0.19813623,
    -0.01834886
  ],
  [
    -0.88486917,
    0.20322489,
    2.96963977
  ],
  [
    -0.19057486,
    -1.39408122,
    3.01318447
  ],
  [
    -1.87117897,
    -1.1055209,
    2.15723208
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_274"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1059258682281008513414902 | 
	10592586822810085134149029456828909098454555462223552191462044525803518960516433452288402820976627593061600388906017750122098687884901438428454772480574937 | 2025-04-16T18:05:23 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.638654 | 
	[
  [
    2.13515074,
    -3.62683975,
    2.53905873
  ],
  [
    -3.22486011,
    0.16499208,
    -1.19098482
  ],
  [
    3.574991,
    0.12830757,
    -1.27746627
  ],
  [
    -0.53781205,
    -0.18854139,
    0.76098702
  ],
  [
    -0.81106019,
    -1.19268319,
    -0.18666121
  ],
  [
    -4.36579156,
    -0.48351877,
    -2.57927888
  ],
  [
    0.84072334,
    2.69733856,
    3.52232453
  ],
  [
    -0.47277621,
    -0.51348858,
    0.19385066
  ],
  [
    1.15437642,
    0.99559409,
    -0.39010491
  ],
  [
    -0.39599693,
    0.34336552,
    -0.20534839
  ],
  [
    -0.09857914,
    0.98830051,
    1.76550419
  ],
  [
    3.18171691,
    2.39696057,
    0.13409947
  ],
  [
    0.36136452,
    -0.92324072,
    -1.17017922
  ],
  [
    0.29027045,
    -1.06610677,
    -0.3748879
  ],
  [
    -1.6317172,
    0.27956027,
    -1.540913
  ]
] | 
	[] | null | null | null | null | null | null | 5.093781 | 2.533622 | null | 
	CO_1340596669713529879224116 | 
	13405966697135298792241169784117676900767446970727387691545211159263178143884804499316804756036202547381009802534963767489939779012462108288692984505883897 | 
	8218255383980156653319658623675342374660681563758978314309581596789579853872546454159062724862203034000012416566831440654188488167255516988997050710704604 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.89467123,
    -0.40467752,
    -0.1806314
  ],
  [
    0.24608374,
    -0.44468085,
    0.71742987
  ],
  [
    1.07041882,
    0.66780992,
    0.61878348
  ],
  [
    1.18566628,
    1.42947978,
    -0.40209108
  ],
  [
    2.07040868,
    0.8460209,
    1.73574524
  ],
  [
    -0.85463726,
    0.44524613,
    -1.11285108
  ],
  [
    -1.9270839,
    -1.54145932,
    -0.13727198
  ],
  [
    0.396127,
    -1.0824361,
    1.5819596
  ],
  [
    2.90491565,
    1.41142297,
    1.40338336
  ],
  [
    2.40547494,
    -0.08419481,
    2.26141978
  ],
  [
    1.39570143,
    1.42268345,
    2.33401713
  ],
  [
    0.02024061,
    0.82296298,
    -1.09092389
  ],
  [
    -2.17059098,
    -1.5029784,
    0.9957578
  ],
  [
    -1.5068422,
    -2.47300239,
    -0.45456389
  ],
  [
    -2.85987189,
    -1.25234717,
    -0.52647082
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_140"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_4645513812134302074544582 | 
	4645513812134302074544582610308002679138153087332316296901245985612075391515263327335722473066660657319895840169537320055954777721126979434917138689725537 | 2025-04-16T18:45:21 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.971739 | 
	[
  [
    -1.24050001,
    1.1104401,
    -1.80052848
  ],
  [
    1.50625101,
    -1.54642854,
    3.63746107
  ],
  [
    0.15525474,
    1.16153142,
    -0.54502218
  ],
  [
    0.11817899,
    1.78729952,
    -1.85810818
  ],
  [
    2.265298,
    -2.2818046,
    -1.34165659
  ],
  [
    -0.84230847,
    -0.91548949,
    0.3049698
  ],
  [
    -0.90164152,
    -0.33903916,
    0.38947019
  ],
  [
    -0.66442308,
    -0.82673194,
    0.4429072
  ],
  [
    -1.22550552,
    0.74077775,
    0.01744094
  ],
  [
    -0.62276178,
    1.1701434,
    -1.2810676
  ],
  [
    -1.81146924,
    -0.35041548,
    0.66055063
  ],
  [
    1.24938049,
    0.12787647,
    1.08879128
  ],
  [
    0.72562933,
    -0.33280971,
    0.59073678
  ],
  [
    0.62897298,
    0.21687406,
    0.33442769
  ],
  [
    0.65964408,
    0.2777762,
    -0.64037255
  ]
] | 
	[] | null | null | null | null | null | null | 4.229818 | 1.806951 | null | 
	CO_4725704872216122276145590 | 
	4725704872216122276145590610062957127625046417324806077516672693846834662391419285576527047729362989756375579191007045435256213808262380344168622851325035 | 
	10430874152493351264933756645304547761370897509727414587305232360773127378323530769546428881620818144014975824332135480090561174543388768778456755608280798 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.78501925,
    -0.09886155,
    1.31226168
  ],
  [
    -0.22748462,
    -0.39742586,
    0.25267261
  ],
  [
    -0.47762681,
    0.2704357,
    -0.84988372
  ],
  [
    0.28794855,
    1.24843629,
    -1.22837697
  ],
  [
    -1.57918288,
    -0.08549559,
    -1.7200648
  ],
  [
    1.68976412,
    0.76388852,
    1.14959084
  ],
  [
    0.42771077,
    -0.82103358,
    2.57707486
  ],
  [
    -0.89698667,
    -1.21027015,
    0.4462106
  ],
  [
    -1.11620686,
    -1.05542186,
    -2.14497538
  ],
  [
    -1.63307829,
    0.60030376,
    -2.5224131
  ],
  [
    -2.45068825,
    -0.29261104,
    -1.16979652
  ],
  [
    0.9688752,
    1.35711748,
    -0.55373281
  ],
  [
    1.18134553,
    -0.6745847,
    3.33880357
  ],
  [
    0.17231314,
    -1.88304445,
    2.31826618
  ],
  [
    -0.55390615,
    -0.49329039,
    3.05230421
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_332"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_4648085025514131218940846 | 
	4648085025514131218940846265852440427034131557820352889587392794480397242443097816155897592285759874170513475265309531103851870118851040292546442271303195 | 2025-04-16T20:30:11 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.11531 | 
	[
  [
    1.62432988,
    -1.1059419,
    0.16956227
  ],
  [
    -0.75748402,
    1.1548985,
    0.04808187
  ],
  [
    -0.35508912,
    -1.18815591,
    -1.74104288
  ],
  [
    1.65071619,
    0.05217973,
    0.12015269
  ],
  [
    -0.40131302,
    -1.41606588,
    -0.87453655
  ],
  [
    0.151574,
    0.96860901,
    1.51530895
  ],
  [
    -2.35906312,
    1.23657438,
    2.84894114
  ],
  [
    -0.18559829,
    -0.36917497,
    -0.1682323
  ],
  [
    0.34713673,
    -0.36918758,
    0.14276243
  ],
  [
    -1.45147247,
    1.06446165,
    -0.1801707
  ],
  [
    0.6411306,
    1.23461266,
    1.0977383
  ],
  [
    0.01960266,
    -0.54885327,
    -0.60380904
  ],
  [
    1.44733964,
    -3.17553015,
    -0.75588663
  ],
  [
    -0.3181284,
    1.46752657,
    -0.9042015
  ],
  [
    -0.05368125,
    0.99404715,
    -0.71466806
  ]
] | 
	[] | null | null | null | null | null | null | 3.900098 | 1.765579 | null | 
	CO_1312203897155531643995999 | 
	13122038971555316439959991991414931499495333309285476623843330265721890984195943588600077841405145531538323113190299750158038979545954752344107205263189225 | 
	7070261644595015125264784060993257281786494986031597463207256881333029953144552048133997843254876276945780660032744949163337822817974168738378425213116162 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.09972434,
    -0.1830563,
    -1.01491517
  ],
  [
    -0.65401469,
    0.00780825,
    0.14002465
  ],
  [
    -0.06220216,
    0.40600453,
    1.44685772
  ],
  [
    1.16622891,
    0.4522161,
    1.55979626
  ],
  [
    -0.96276465,
    0.75843884,
    2.57807052
  ],
  [
    1.42785381,
    -0.3215475,
    -0.90641011
  ],
  [
    -0.24876422,
    -0.32268501,
    -2.47788406
  ],
  [
    -1.71823046,
    0.26098013,
    0.03239589
  ],
  [
    -1.33142812,
    -0.10779452,
    3.15234423
  ],
  [
    -1.84102928,
    1.09172683,
    2.07609997
  ],
  [
    -0.50895395,
    1.46681326,
    3.2168822
  ],
  [
    1.61429084,
    0.01713629,
    0.08129954
  ],
  [
    0.12160089,
    -1.17178587,
    -2.91901292
  ],
  [
    0.36408494,
    0.41928956,
    -2.95404383
  ],
  [
    -1.34651054,
    -0.44460503,
    -2.54908167
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_363"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1019755850705337805366302 | 
	10197558507053378053663024996673026921526566382267883985532544335511397314636525183311786490336528832615254529397565626115162692017536563947777477793387152 | 2025-04-17T18:48:22 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.026704 | 
	[
  [
    -0.93447778,
    -0.29558254,
    -1.27142153
  ],
  [
    -1.23572093,
    -1.11672674,
    -0.5990162
  ],
  [
    3.37048216,
    -0.14482581,
    2.18484184
  ],
  [
    -2.22039638,
    0.99593408,
    -1.53149174
  ],
  [
    -1.47960264,
    -2.24544111,
    -1.3372471
  ],
  [
    0.69571197,
    2.23691164,
    -0.87383476
  ],
  [
    0.46673879,
    -2.36731316,
    1.22839447
  ],
  [
    0.99469069,
    -0.53643167,
    0.83978011
  ],
  [
    0.30234862,
    -0.45349391,
    -0.24777957
  ],
  [
    -0.58589686,
    0.33923674,
    2.47251822
  ],
  [
    1.02584107,
    1.95640094,
    -1.3175798
  ],
  [
    -0.89957286,
    -0.84858005,
    0.67510108
  ],
  [
    -0.51224432,
    0.48579349,
    -0.70155877
  ],
  [
    0.24396192,
    0.61950796,
    -0.34820718
  ],
  [
    0.76813655,
    1.37461014,
    0.82750092
  ]
] | 
	[] | null | null | null | null | null | null | 4.019286 | 2.03719 | null | 
	CO_3514101579181733638637692 | 
	3514101579181733638637692380714429765658183339135669135379413916192781479867745804342795491463040715996761759289318181630680788562455558385612496955897376 | 
	1752963571648123474470181871804181458047973223655113570602995368804596143953514866325391933808603696138359207465896315803095208622973916112236924840960053 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.77934996,
    -0.73971934,
    0.17204769
  ],
  [
    0.50622888,
    -0.39577848,
    0.53970745
  ],
  [
    1.07539895,
    0.86526206,
    0.22512352
  ],
  [
    0.5830875,
    1.80826556,
    -0.36957909
  ],
  [
    2.48258941,
    1.12634086,
    0.87553104
  ],
  [
    -1.54925006,
    0.11138198,
    -0.4695171
  ],
  [
    -1.48347636,
    -2.06397605,
    0.30766167
  ],
  [
    1.09863358,
    -1.24772543,
    0.79208903
  ],
  [
    3.15567109,
    0.26697393,
    0.84556373
  ],
  [
    2.34059565,
    1.31819096,
    1.89361606
  ],
  [
    2.93876823,
    1.98502111,
    0.50324961
  ],
  [
    -0.91431885,
    0.93781526,
    -0.70996729
  ],
  [
    -1.77190798,
    -2.23501689,
    1.39331138
  ],
  [
    -0.77515209,
    -2.94229902,
    0.28483861
  ],
  [
    -2.30509268,
    -2.43010278,
    -0.41523161
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_61"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1020395875007116128009605 | 
	10203958750071161280096055831809103548825752679650592567283110952928438363934974569771037621709145998181768525973828666238338297908927616641817832959281629 | 2025-04-16T19:04:44 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.252111 | 
	[
  [
    -1.78422459,
    -1.88033472,
    0.94658857
  ],
  [
    1.50431815,
    1.89416931,
    -0.38965719
  ],
  [
    -1.42733715,
    0.20673946,
    -1.28004549
  ],
  [
    0.10880021,
    -0.78141689,
    2.51497578
  ],
  [
    -1.97775187,
    1.45140331,
    1.74679394
  ],
  [
    0.47711307,
    0.34400571,
    -1.31254105
  ],
  [
    0.61501546,
    -1.06436619,
    0.25978913
  ],
  [
    -0.00308067,
    0.19521968,
    0.05086199
  ],
  [
    0.32422856,
    -0.27236561,
    0.81727934
  ],
  [
    -0.18870803,
    -1.74938021,
    -0.31016708
  ],
  [
    2.52312536,
    0.06789732,
    -2.94895351
  ],
  [
    -0.0668982,
    0.74780961,
    -0.32377867
  ],
  [
    -0.14532884,
    0.05216747,
    -0.46905735
  ],
  [
    1.02897287,
    0.1639209,
    0.708651
  ],
  [
    -0.98824434,
    0.62453085,
    -0.0107394
  ]
] | 
	[] | null | null | null | null | null | null | 3.881636 | 1.73408 | null | 
	CO_2826012867235624599532407 | 
	2826012867235624599532407060758795313579407566982606945945631276639793279482454507124571425007884615051455230066126815875821445581992051364663609025749774 | 
	9313133470136319784962797267519980069391741695640348452217202489360620282173193580933848134516013740817479918833496837494232096773023559082056855353958455 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.70757116,
    1.14592506,
    0.53746113
  ],
  [
    0.26179268,
    0.36065326,
    -0.52762307
  ],
  [
    -0.45251802,
    -0.8516663,
    -0.40839571
  ],
  [
    -0.73141357,
    -1.39047948,
    0.65456258
  ],
  [
    -0.99019195,
    -1.46101561,
    -1.69163497
  ],
  [
    0.48640317,
    0.66107785,
    1.80913298
  ],
  [
    1.31920504,
    2.49847196,
    0.4482384
  ],
  [
    0.46433641,
    0.71249743,
    -1.55051907
  ],
  [
    -1.93859942,
    -1.01073871,
    -2.11711154
  ],
  [
    -1.09071661,
    -2.49087176,
    -1.46848203
  ],
  [
    -0.28477527,
    -1.15382677,
    -2.36089615
  ],
  [
    0.09598697,
    -0.29278987,
    1.70040038
  ],
  [
    1.82798433,
    2.70422013,
    -0.49681083
  ],
  [
    2.07436648,
    2.46740315,
    1.2184974
  ],
  [
    0.6986211,
    3.31804157,
    0.77584967
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_30"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1021095195292597728622179 | 
	10210951952925977286221795012907751332324678415735003461695393773804158899467445537199426938323061656088796224706062802894130084521303932733663267189333764 | 2025-04-16T16:50:24 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.152485 | 
	[
  [
    3.83796457,
    -2.11644785,
    2.82165831
  ],
  [
    1.01322423,
    3.21531706,
    -2.26406031
  ],
  [
    -1.82411373,
    -0.34608597,
    1.27335449
  ],
  [
    1.61923997,
    0.91058727,
    -0.66724708
  ],
  [
    -0.52881639,
    -0.80071706,
    -1.0442368
  ],
  [
    -3.28072234,
    -2.72379917,
    -0.46768594
  ],
  [
    0.817394,
    1.04730045,
    -2.07911557
  ],
  [
    0.71239306,
    -0.14686456,
    0.7599577
  ],
  [
    -0.13023247,
    0.07514715,
    0.3418985
  ],
  [
    0.171425,
    -0.03195566,
    0.26525995
  ],
  [
    0.02227392,
    0.20808586,
    0.15586589
  ],
  [
    0.05405345,
    1.08651114,
    -0.0003372
  ],
  [
    -0.19290657,
    -0.95411667,
    -0.530338
  ],
  [
    -0.27228792,
    0.799749,
    1.14686008
  ],
  [
    -2.01888879,
    -0.222711,
    0.28816598
  ]
] | 
	[] | null | null | null | null | null | null | 5.212589 | 1.956667 | null | 
	CO_9643373215250157758084930 | 
	9643373215250157758084930220785961403328496711294123272201468478786773482231338782221947620265274680606529539948014843078098799631754001129480052805721175 | 
	8262816619085890820132539384542669269126036438345373985031093673444756161037460514896427658095806672067649882148731932446330722024913894345655168005304691 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.18116305,
    -0.86941547,
    0.72171658
  ],
  [
    0.78282289,
    0.31521999,
    0.53532075
  ],
  [
    0.16917808,
    1.25943919,
    -0.38523902
  ],
  [
    -1.06139318,
    1.03961486,
    -0.72739692
  ],
  [
    0.89463353,
    2.56612329,
    -0.71077341
  ],
  [
    -0.94529126,
    -1.12154762,
    0.25693169
  ],
  [
    1.03809323,
    -1.96667108,
    1.50465365
  ],
  [
    1.84062236,
    0.48488982,
    0.65499955
  ],
  [
    0.40506706,
    3.06222855,
    -1.57750956
  ],
  [
    1.93108568,
    2.36063665,
    -1.03843488
  ],
  [
    0.90075946,
    3.21287917,
    0.17809154
  ],
  [
    -1.25137917,
    -0.31599494,
    -0.32209761
  ],
  [
    0.58237256,
    -2.94042967,
    1.40255096
  ],
  [
    1.14410626,
    -1.86025621,
    2.570955
  ],
  [
    2.16248078,
    -1.93810806,
    1.1341309
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_158"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1022149778532440654547303 | 
	10221497785324406545473036266183901971859947567747287531281457974313640247678644617115811163645935486274928740301875582773438325417719269714346599689689256 | 2025-04-16T16:51:12 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.842889 | 
	[
  [
    -1.13953928,
    0.5956482,
    0.96035463
  ],
  [
    -1.28012297,
    0.11216094,
    -1.68777802
  ],
  [
    0.49743233,
    2.84635926,
    0.86141454
  ],
  [
    -0.8870467,
    -5.88648946,
    -2.42641462
  ],
  [
    0.71011373,
    1.12380113,
    1.01622538
  ],
  [
    0.47838684,
    -2.3946838,
    -0.73946438
  ],
  [
    2.02795315,
    0.80407698,
    0.3917353
  ],
  [
    1.01876905,
    3.6092523,
    1.16798154
  ],
  [
    0.80923963,
    0.25643805,
    0.13281431
  ],
  [
    -0.23183167,
    -1.26090303,
    0.19678786
  ],
  [
    -1.06502726,
    0.25137711,
    -0.24159638
  ],
  [
    -0.27951797,
    0.79583176,
    0.23396299
  ],
  [
    -0.5394632,
    0.08140975,
    0.26298939
  ],
  [
    0.09814011,
    0.0090775,
    0.41272314
  ],
  [
    -0.21748579,
    -0.94335669,
    -0.54173567
  ]
] | 
	[] | null | null | null | null | null | null | 6.42846 | 1.988706 | null | 
	CO_1000037576843553664358375 | 
	10000375768435536643583757472027468280821180662979849524808191658172982492599997222346343678165405728645375578433157197133535949829850943424443995294642452 | 
	4190665552980056152552537947236754941269037331757697989969845456829467758404482385535538121196512353212687814571286056766662776141495186373762266332637413 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.41934447,
    0.89415304,
    -0.6554211
  ],
  [
    0.51594709,
    0.82095771,
    0.3706712
  ],
  [
    0.98167412,
    -0.36361647,
    0.99143533
  ],
  [
    0.80852932,
    -1.40161142,
    0.44825403
  ],
  [
    1.5487927,
    -0.2781622,
    2.36982901
  ],
  [
    -0.93884099,
    -0.203982,
    -1.14820422
  ],
  [
    -1.36713222,
    2.0299755,
    -1.12389025
  ],
  [
    0.99396995,
    1.63292226,
    0.7444311
  ],
  [
    0.69568648,
    -0.6838578,
    2.99043255
  ],
  [
    1.7369659,
    0.83227626,
    2.6015333
  ],
  [
    2.52168857,
    -0.84974597,
    2.54300112
  ],
  [
    -0.35283241,
    -1.00067358,
    -0.86400567
  ],
  [
    -2.3607005,
    1.58985556,
    -1.02152357
  ],
  [
    -1.2395417,
    2.21453272,
    -2.22359767
  ],
  [
    -1.23447908,
    3.00621287,
    -0.54760612
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_227"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_4743527704120672844938242 | 
	4743527704120672844938242145120567266006979749283777377313387701367079790240147966621182613950991094298607368426376090031002305893105080700312618215837850 | 2025-04-16T20:38:45 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.942865 | 
	[
  [
    -1.0865666,
    -0.06860931,
    0.72516297
  ],
  [
    0.67447919,
    0.85515974,
    0.6468637
  ],
  [
    -0.46651807,
    -0.48454649,
    -2.92316726
  ],
  [
    -1.34832017,
    1.89373388,
    2.45155457
  ],
  [
    2.44958049,
    -1.50687669,
    1.30663286
  ],
  [
    0.11268478,
    0.20716925,
    0.01999486
  ],
  [
    1.36032086,
    5.1021725,
    1.45507025
  ],
  [
    0.42077419,
    -0.6968324,
    -1.55204159
  ],
  [
    -1.08333335,
    -0.14344979,
    -0.1336243
  ],
  [
    -0.41269178,
    0.08434849,
    -0.54788369
  ],
  [
    -0.06145559,
    0.65844309,
    -0.06221884
  ],
  [
    0.76740995,
    -0.62822552,
    0.06105732
  ],
  [
    0.20931556,
    -0.48954021,
    1.10189958
  ],
  [
    0.68166157,
    -0.20056959,
    -1.48972211
  ],
  [
    -2.21734103,
    -4.58237696,
    -1.05957833
  ]
] | 
	[] | null | null | null | null | null | null | 5.477213 | 2.073478 | null | 
	CO_6753843148327896781155368 | 
	6753843148327896781155368982360731717576819587768221745568820868591221894486119585674916933978278201162733936966649391675875054052916941449689203962463220 | 
	920437693174211627680701633362201824647452672123088223129584811268899121180131308214099331279944292679687076139748943909002860740700544180922995141242327 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    1.06407227,
    -0.62137364,
    0.70652568
  ],
  [
    0.24450481,
    -0.34943928,
    -0.45591634
  ],
  [
    -0.63611859,
    0.71092614,
    -0.47137404
  ],
  [
    -1.11754006,
    1.27259019,
    0.56210415
  ],
  [
    -1.18181336,
    1.38934108,
    -1.7730886
  ],
  [
    0.78122556,
    -0.07967165,
    1.80356264
  ],
  [
    2.09488932,
    -1.75136223,
    0.68980377
  ],
  [
    0.57519656,
    -0.7173215,
    -1.38800131
  ],
  [
    -2.24686591,
    1.31569213,
    -1.8860013
  ],
  [
    -0.59054199,
    0.91295878,
    -2.57105033
  ],
  [
    -0.86251886,
    2.42853671,
    -1.69166972
  ],
  [
    -0.70814823,
    0.94622186,
    1.40410026
  ],
  [
    2.49856341,
    -1.69516277,
    1.68639787
  ],
  [
    2.94948864,
    -1.56676651,
    0.07670146
  ],
  [
    1.49238762,
    -2.52714288,
    0.54232903
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_385"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1067985854606979379180512 | 
	10679858546069793791805125670603648081735285035317987529187285630812909432059744588640098048758619094266129798960595622738402185060069045816167099343732760 | 2025-04-16T21:51:00 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.677025 | 
	[
  [
    -0.10200525,
    2.21282634,
    -0.02734049
  ],
  [
    3.00671369,
    0.59653107,
    2.72514983
  ],
  [
    -2.30840419,
    -1.03772344,
    0.13932084
  ],
  [
    1.33360211,
    1.63679108,
    0.19291838
  ],
  [
    -0.74521505,
    -0.1622224,
    1.68308964
  ],
  [
    0.58067343,
    -4.0234031,
    3.07505487
  ],
  [
    -1.70275323,
    1.40020655,
    -2.26819694
  ],
  [
    -2.19367861,
    -2.92844993,
    -1.22376024
  ],
  [
    0.93030127,
    0.39596814,
    -0.78209653
  ],
  [
    0.28650274,
    -1.69294235,
    -1.31466564
  ],
  [
    -0.75260849,
    2.05202476,
    -1.40134639
  ],
  [
    -0.50720324,
    2.89684444,
    -3.15963812
  ],
  [
    -1.03078394,
    0.14560799,
    0.39034004
  ],
  [
    1.93685817,
    0.54808992,
    2.77904958
  ],
  [
    1.26800058,
    -2.04014906,
    -0.80787883
  ]
] | 
	[] | null | null | null | null | null | null | 5.097148 | 2.824607 | null | 
	CO_9071353214752149478351932 | 
	9071353214752149478351932271841798240618238861410273513219919957497962398234672290717387138788119166810216885279953309517659683898911353952610164773762894 | 
	2814024620735541168147332774947736779551555184690620440387048514752630395208455288100804244242386791004646833452733256373205648457961528838757833752487113 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.50917086,
    -0.49675109,
    1.18220696
  ],
  [
    -0.16688002,
    -0.47384063,
    -0.02392919
  ],
  [
    -0.19522786,
    0.62637395,
    -0.9053126
  ],
  [
    0.36910644,
    1.69367651,
    -0.73580258
  ],
  [
    -1.26100544,
    0.3757872,
    -1.92984291
  ],
  [
    1.13741721,
    0.64493764,
    1.58775219
  ],
  [
    0.48604626,
    -1.61113488,
    2.18506755
  ],
  [
    -0.74012816,
    -1.30900994,
    -0.07836279
  ],
  [
    -2.21885322,
    0.02810405,
    -1.40565088
  ],
  [
    -0.86493338,
    -0.37120953,
    -2.55930061
  ],
  [
    -1.36251235,
    1.24831639,
    -2.49025651
  ],
  [
    0.97843876,
    1.27029541,
    0.93062288
  ],
  [
    -0.51855236,
    -1.867946,
    2.48680157
  ],
  [
    1.03867676,
    -1.28600144,
    2.98135548
  ],
  [
    0.8134046,
    -2.48324545,
    1.71341272
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_441"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_4766593762396569638664133 | 
	4766593762396569638664133044355486590587631758623667770445984189412221994401431636676938372445135874368425124335383320374356773569835526521053040049022529 | 2025-04-16T16:30:10 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.388118 | 
	[
  [
    -5.39116325,
    -2.59986113,
    0.4278269
  ],
  [
    6.07272711,
    -0.33926923,
    -3.18380417
  ],
  [
    2.56293043,
    2.17437809,
    2.15776277
  ],
  [
    -0.12645491,
    -1.23565718,
    -1.67710747
  ],
  [
    -2.5724899,
    -0.61534506,
    1.572154
  ],
  [
    0.48189297,
    2.28018629,
    2.42936296
  ],
  [
    -0.36927238,
    2.76950319,
    -0.25346653
  ],
  [
    -0.65002328,
    -0.99278086,
    -1.04880871
  ],
  [
    0.37076872,
    -0.62153914,
    -1.75793245
  ],
  [
    0.75882266,
    -0.46232699,
    0.86530427
  ],
  [
    0.231295,
    1.00949725,
    -1.19711724
  ],
  [
    -1.29205252,
    0.84389684,
    1.54953235
  ],
  [
    -0.37346085,
    -0.94483447,
    0.91212238
  ],
  [
    0.3499123,
    -1.24616494,
    -0.6155003
  ],
  [
    -0.05343209,
    -0.01968268,
    -0.18032875
  ]
] | 
	[] | null | null | null | null | null | null | 6.865109 | 2.645223 | null | 
	CO_9010859240703765717677405 | 
	9010859240703765717677405347761187691881151345526943808578563162717935328859666388283390218160332822758220158762636663637364478520187841539494696358185994 | 
	3455617822168483339174908342808561393283447233494482421643982007379520601746239603969519853247721566609963840520269097403143590577829120440664021069758707 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.97284072,
    -0.21949503,
    0.41075626
  ],
  [
    0.14957577,
    -0.47715444,
    -0.24725563
  ],
  [
    1.26333581,
    0.31971469,
    -0.18682308
  ],
  [
    1.34182092,
    1.2631825,
    0.82611088
  ],
  [
    2.60755871,
    0.4314481,
    -0.93054355
  ],
  [
    -1.12779877,
    0.46812791,
    1.39647994
  ],
  [
    -2.21696921,
    -0.90193521,
    -0.16873956
  ],
  [
    0.32258829,
    -1.28191602,
    -0.92385426
  ],
  [
    2.67260887,
    -0.30456193,
    -1.6869526
  ],
  [
    3.39079125,
    0.29864258,
    -0.20616446
  ],
  [
    2.65023072,
    1.48754763,
    -1.11673468
  ],
  [
    0.54129865,
    0.94988375,
    1.29174543
  ],
  [
    -2.97298856,
    -1.15819479,
    0.55155531
  ],
  [
    -2.14351536,
    -1.47661301,
    -1.06846506
  ],
  [
    -2.71752473,
    0.02446037,
    -0.55859236
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_283"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1066333263743285598346144 | 
	10663332637432855983461445163200080957610297417420066623177300186433269914837207087230980998483726893482844955423710155111765847309310060737293842067838770 | 2025-04-17T18:48:22 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.760617 | 
	[
  [
    -1.31590291,
    -6.36994587,
    -2.30530818
  ],
  [
    -0.05083609,
    0.339907,
    2.01115926
  ],
  [
    -1.23774143,
    0.57210088,
    -2.07566257
  ],
  [
    -0.53628233,
    -0.32201978,
    1.24780553
  ],
  [
    -0.04979499,
    2.34340021,
    1.63712147
  ],
  [
    2.16580201,
    5.09186816,
    1.03051963
  ],
  [
    0.3574057,
    -0.35698431,
    -1.48571595
  ],
  [
    0.59421536,
    1.12397195,
    -0.55807377
  ],
  [
    0.85731989,
    -0.99698334,
    -0.71001573
  ],
  [
    0.02649338,
    -1.02221553,
    0.51582493
  ],
  [
    -0.49076211,
    -0.73694359,
    -0.81601535
  ],
  [
    0.65850334,
    -0.53611752,
    -0.28573547
  ],
  [
    -0.79964263,
    0.1398537,
    0.73239673
  ],
  [
    -0.67084235,
    0.47829437,
    1.3815021
  ],
  [
    0.49206516,
    0.25181365,
    -0.31980261
  ]
] | 
	[] | null | null | null | null | null | null | 6.900888 | 2.156392 | null | 
	CO_3409766941595638834273453 | 
	3409766941595638834273453297972676036735467850050042434079856245992386835806492022175494190847555512181865698800359334909400488773357423656966634083137191 | 
	490150618180262905343636431942064516070526982166843831278478595218645121980524283428576740447099808208225791726481229769689014736900974994627222771076457 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.10116056,
    0.01198974,
    1.45213891
  ],
  [
    -0.3496239,
    -0.51587459,
    0.03440979
  ],
  [
    0.19732311,
    0.15015181,
    -1.0293641
  ],
  [
    0.8224505,
    1.35495171,
    -1.02203115
  ],
  [
    -0.25344959,
    -0.22896377,
    -2.46745813
  ],
  [
    0.53034974,
    0.97650847,
    1.67650369
  ],
  [
    -0.37787115,
    -1.0785826,
    2.49306112
  ],
  [
    -0.91703795,
    -1.5012862,
    -0.00139449
  ],
  [
    0.51275785,
    -0.6435233,
    -3.08509982
  ],
  [
    -0.52863981,
    0.76591613,
    -2.96813795
  ],
  [
    -1.13418416,
    -0.81960284,
    -2.24341856
  ],
  [
    0.66619358,
    1.7377521,
    -0.1009159
  ],
  [
    -1.22340535,
    -1.68106519,
    2.1351926
  ],
  [
    -0.29821136,
    -0.72509066,
    3.49620437
  ],
  [
    0.41107136,
    -1.85784125,
    2.43622339
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_47"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_4782325707289761505416628 | 
	4782325707289761505416628418792994981731493044025949825570720623396176642422049476568150442186750129826633710262943405230221757850827223408683143112802037 | 2025-04-16T21:40:11 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.033824 | 
	[
  [
    -2.5865835,
    0.93838397,
    -0.39085707
  ],
  [
    -1.43653185,
    -1.74609215,
    0.11475581
  ],
  [
    4.85481623,
    -0.03980249,
    0.04905236
  ],
  [
    -1.48748736,
    -0.79400541,
    -0.13872036
  ],
  [
    -3.73108506,
    -0.09433657,
    -1.39375051
  ],
  [
    1.31536979,
    -0.69811271,
    -0.47183942
  ],
  [
    0.91298082,
    0.09933353,
    -0.8648587
  ],
  [
    1.45932762,
    1.54862651,
    -0.48061978
  ],
  [
    -0.27073944,
    0.5207728,
    -1.04958416
  ],
  [
    -0.08719879,
    -0.49552913,
    0.12019581
  ],
  [
    1.37868555,
    0.50208756,
    2.59809503
  ],
  [
    -0.13355254,
    -0.19746921,
    0.41985966
  ],
  [
    -1.04647131,
    0.4799386,
    0.46901422
  ],
  [
    -0.01319909,
    -0.67800869,
    0.71295733
  ],
  [
    0.87166892,
    0.65421339,
    0.30629978
  ]
] | 
	[] | null | null | null | null | null | null | 4.855227 | 1.941665 | null | 
	CO_7200020998999526647354095 | 
	7200020998999526647354095563858641220796882344411038790647367087909902023897485056440123516424488109453288097940442902775959741022140662548231056903466569 | 
	11216346705283153635964491367892796070517888366282419818345144377346986445598302717672558933376807561885417173110451312550734012364120302901616560128016322 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.52324115,
    1.12315442,
    0.33333677
  ],
  [
    0.74029337,
    0.6867127,
    0.0808048
  ],
  [
    0.93445953,
    -0.73468531,
    -0.00198473
  ],
  [
    0.1470433,
    -1.61277688,
    0.30689186
  ],
  [
    2.53009601,
    -1.1783228,
    -0.37022964
  ],
  [
    -1.57912112,
    0.31661561,
    0.59036239
  ],
  [
    -1.11078938,
    2.50577985,
    0.25879455
  ],
  [
    1.56543902,
    1.29987819,
    -0.09113582
  ],
  [
    2.94456224,
    -0.65927309,
    -1.22821493
  ],
  [
    2.56163632,
    -2.24527072,
    -0.59898558
  ],
  [
    3.25145087,
    -0.9250424,
    0.33225007
  ],
  [
    -1.1932578,
    -0.61428286,
    0.45879456
  ],
  [
    -1.79758836,
    2.50863361,
    1.08793565
  ],
  [
    -1.5870431,
    2.76825553,
    -0.73626936
  ],
  [
    -0.39095924,
    3.29758221,
    0.39231106
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_473"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1024938116021939808996625 | 
	10249381160219398089966252106887022733962883472896454343956380363534867446525805952942879947504428867239110507005224632031705853546485848468756320269163901 | 2025-04-16T20:11:06 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.084788 | 
	[
  [
    -2.30920199,
    -0.34742174,
    0.16890117
  ],
  [
    -0.53649334,
    -0.11081464,
    1.08340578
  ],
  [
    3.21966046,
    -0.20880193,
    -0.02354944
  ],
  [
    0.80562202,
    1.0365519,
    -1.58563541
  ],
  [
    -2.95450424,
    -1.38429363,
    1.46682085
  ],
  [
    0.10656488,
    -0.34020538,
    0.41688148
  ],
  [
    1.36411199,
    0.77632599,
    0.27181627
  ],
  [
    -0.60258121,
    1.00400037,
    -1.18639376
  ],
  [
    0.05744593,
    -0.7648394,
    0.07125733
  ],
  [
    0.36684051,
    0.45984448,
    -1.13138704
  ],
  [
    1.30847242,
    0.01423483,
    0.67933289
  ],
  [
    -0.66280744,
    0.4115825,
    -0.14081686
  ],
  [
    -0.0907187,
    -0.23587723,
    1.47584029
  ],
  [
    0.05957093,
    -0.18876164,
    -1.84064661
  ],
  [
    -0.13198221,
    -0.12152448,
    0.27417305
  ]
] | 
	[] | null | null | null | null | null | null | 3.577279 | 1.61433 | null | 
	CO_8798344160205936198797387 | 
	8798344160205936198797387929548626810865492588522169086816139531896193624185506484632873930954655773519753310059426957836948603579748209643159906376795993 | 
	12123324313556773790647410314764456915057484384014715009431400387174858909900415116467973270755665738529502267719522004038975718978343825017854946927670797 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.94299968,
    0.39802397,
    0.65185739
  ],
  [
    -0.09387817,
    0.60881763,
    -0.4669698
  ],
  [
    1.14037498,
    0.06482486,
    -0.43552503
  ],
  [
    1.55048947,
    -0.80067821,
    0.52215316
  ],
  [
    2.12668946,
    0.42372249,
    -1.65323726
  ],
  [
    -0.56174308,
    -0.20317451,
    1.67868287
  ],
  [
    -2.43335088,
    0.85784923,
    0.63350778
  ],
  [
    -0.36440735,
    1.20753752,
    -1.29167257
  ],
  [
    1.8313663,
    1.40087665,
    -2.11875987
  ],
  [
    1.83071108,
    -0.50174647,
    -2.19490262
  ],
  [
    3.17597874,
    0.34496747,
    -1.48234361
  ],
  [
    0.84941786,
    -0.80130176,
    1.25438047
  ],
  [
    -3.01140852,
    0.31553087,
    1.35973752
  ],
  [
    -3.06456003,
    0.67964096,
    -0.21437031
  ],
  [
    -2.46473636,
    1.95890464,
    0.79227268
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_165"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_4792205331483455721692100 | 
	4792205331483455721692100205686821111274801461965319321687704338351074519237973009283144067395088472041584180095588195588639194928042609701367519412228761 | 2025-04-16T20:22:20 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.317425 | 
	[
  [
    0.32970894,
    -1.56261154,
    -0.60070742
  ],
  [
    -2.1108411,
    -0.07026165,
    -1.42597462
  ],
  [
    2.33397195,
    0.28270593,
    0.51922065
  ],
  [
    -0.88931571,
    -0.26961025,
    -0.38335538
  ],
  [
    -1.05809406,
    -1.1866828,
    -0.13170321
  ],
  [
    0.33169599,
    1.0421693,
    2.38527138
  ],
  [
    1.72052398,
    -0.35795553,
    0.72640011
  ],
  [
    0.73990597,
    0.34202966,
    0.47486204
  ],
  [
    0.10026769,
    0.14994703,
    -0.49170928
  ],
  [
    0.34270846,
    1.14194322,
    -1.11550684
  ],
  [
    0.21191726,
    -0.31532274,
    1.80918331
  ],
  [
    -0.97652487,
    0.25407797,
    -1.42603638
  ],
  [
    -1.37998211,
    0.31415696,
    0.16865116
  ],
  [
    0.32723157,
    -0.24318638,
    0.02760244
  ],
  [
    -0.02317396,
    0.47860083,
    -0.53619796
  ]
] | 
	[] | null | null | null | null | null | null | 2.624054 | 1.535797 | null | 
	CO_1074607254577582278214690 | 
	1074607254577582278214690321896389339090056241480407837643689756878208465042666207677435187471263980830492665030761152855907940518376154071358448239085764 | 
	1704381806267045114811240413001188068364479611199852512061294928119765148572079669323144305153857251688572872235827731122634384581287678899801455535172223 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.71202703,
    0.31612168,
    1.2187813
  ],
  [
    -0.45593107,
    0.48910014,
    0.54393999
  ],
  [
    -0.61047762,
    0.18327903,
    -0.89773516
  ],
  [
    0.43680447,
    -0.06329838,
    -1.54941581
  ],
  [
    -1.99075808,
    0.16160429,
    -1.47397929
  ],
  [
    1.78610909,
    -0.31026119,
    0.66951931
  ],
  [
    0.83159786,
    0.62006322,
    2.65724792
  ],
  [
    -1.43926572,
    0.71767946,
    1.01173465
  ],
  [
    -2.64017907,
    0.86736553,
    -0.90396484
  ],
  [
    -2.39275227,
    -0.86134028,
    -1.05962601
  ],
  [
    -2.07903925,
    0.27138317,
    -2.6324194
  ],
  [
    1.67994676,
    -0.48319434,
    -0.27298986
  ],
  [
    -0.01187115,
    1.10169707,
    3.10476816
  ],
  [
    1.6322874,
    1.37953163,
    2.79468236
  ],
  [
    1.09967686,
    -0.27903149,
    3.29046035
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_258"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1025704117478912175247433 | 
	10257041174789121752474336667766740452386175368421114768588088464933630357604997659018941405306094719675504640514988843431796855020202371375996813455377923 | 2025-04-16T15:43:10 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,389.921838 | 
	[
  [
    -0.95391763,
    -1.491306,
    0.03473475
  ],
  [
    -2.66975417,
    -2.17528789,
    -1.24707544
  ],
  [
    -4.98018766,
    5.31721187,
    -5.31807108
  ],
  [
    7.71725463,
    -1.7301989,
    7.2375082
  ],
  [
    2.39809402,
    0.72125795,
    2.69236376
  ],
  [
    -4.3483799,
    -3.31946158,
    -0.49249466
  ],
  [
    1.11202014,
    1.72720714,
    -0.90962456
  ],
  [
    0.04183091,
    -0.00144902,
    0.09856847
  ],
  [
    -2.78009866,
    0.2879266,
    0.18436139
  ],
  [
    0.48373319,
    -0.25708311,
    -3.65016139
  ],
  [
    0.71431454,
    -0.79980631,
    0.10514211
  ],
  [
    3.20721313,
    2.65038124,
    0.12783722
  ],
  [
    0.61959756,
    -0.71015498,
    0.48798702
  ],
  [
    -0.31134599,
    -0.13104794,
    0.8494708
  ],
  [
    -0.25037412,
    -0.08818906,
    -0.20054657
  ]
] | 
	[] | null | null | null | null | null | null | 10.720594 | 3.382486 | null | 
	CO_5672334916937038429994304 | 
	5672334916937038429994304580384169006371355969300248991845788390592216389502361657441215300001303392907090479234105477624291394116434652968439758267082911 | 
	9782818138072814330333318985431965919905640389774162115553596573961945422741679728865065817016734801698990254319641002328611090084459974073205550599381073 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.53042679,
    -0.75776186,
    0.27713182
  ],
  [
    -0.26310417,
    0.30994383,
    -0.52111443
  ],
  [
    0.74677698,
    1.15433487,
    -0.12261269
  ],
  [
    1.49723229,
    0.86618201,
    0.68183613
  ],
  [
    0.60150462,
    2.53925132,
    -0.7944766
  ],
  [
    0.16641017,
    -1.13985603,
    1.34407228
  ],
  [
    -1.701914,
    -1.73982961,
    -0.06243525
  ],
  [
    -0.94545422,
    0.52969304,
    -1.3562639
  ],
  [
    -0.28504059,
    3.0851406,
    -0.71096133
  ],
  [
    0.77476182,
    2.28927736,
    -1.7704842
  ],
  [
    1.27407689,
    3.37951362,
    -0.49474292
  ],
  [
    0.93638556,
    -0.77689151,
    1.67023494
  ],
  [
    -2.47960656,
    -1.16985227,
    -0.66754249
  ],
  [
    -2.13804904,
    -2.23840508,
    0.79153544
  ],
  [
    -1.22090608,
    -2.52747904,
    -0.67717929
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_1"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1070741686748445010750626 | 
	10707416867484450107506260942741141825924049298838849665486824049886385689776512431118420816677385699677307116787700818650983927595322228930205437174150426 | 2025-04-16T17:29:28 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.964381 | 
	[
  [
    -0.85454866,
    1.62304202,
    3.97456391
  ],
  [
    0.65526626,
    -0.27371884,
    -0.33021395
  ],
  [
    -2.550439,
    5.30079461,
    -4.80116886
  ],
  [
    2.11581635,
    -6.0434046,
    4.74024403
  ],
  [
    -1.75446643,
    -1.77413114,
    0.32262964
  ],
  [
    0.1288437,
    -1.68522332,
    -1.52725064
  ],
  [
    0.8545487,
    -2.93984724,
    -1.66997473
  ],
  [
    -0.25280164,
    0.83592408,
    -0.45689623
  ],
  [
    0.22763411,
    0.04633332,
    0.73498946
  ],
  [
    -0.23939167,
    -0.43865616,
    0.25975337
  ],
  [
    1.93236254,
    2.31015798,
    -1.72503913
  ],
  [
    0.55490193,
    0.07001939,
    1.03229588
  ],
  [
    -0.89509563,
    0.27208412,
    0.22992266
  ],
  [
    -0.12188271,
    1.56743525,
    0.54853649
  ],
  [
    0.19925216,
    1.12919051,
    -1.3323919
  ]
] | 
	[] | null | null | null | null | null | null | 7.966764 | 2.690166 | null | 
	CO_1097364643988713864612600 | 
	10973646439887138646126002577774666360182683185878327091174435520887559984591600078064760749450623332942193404565594692254555956197244866072031179068598853 | 
	9994960678052947597251935845473265716064846999482220074279066623217750737646227670471422927937730808208149657159957200186740162515109260870952577152912223 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.0540674,
    -0.44541206,
    -0.9584115
  ],
  [
    -0.13330416,
    0.78959206,
    -0.27809477
  ],
  [
    0.1905409,
    0.93083571,
    1.16844678
  ],
  [
    0.52839989,
    -0.02253749,
    1.75076131
  ],
  [
    0.10712783,
    2.27528062,
    1.87919135
  ],
  [
    0.30321097,
    -1.46864195,
    -0.16916038
  ],
  [
    -0.2107348,
    -0.67373192,
    -2.34362226
  ],
  [
    -0.37034468,
    1.65591196,
    -0.86671039
  ],
  [
    0.55818274,
    2.17903469,
    2.85727944
  ],
  [
    -0.91935421,
    2.69200525,
    1.92670639
  ],
  [
    0.5680947,
    2.98489855,
    1.29885157
  ],
  [
    0.30244745,
    -1.0758089,
    0.74888946
  ],
  [
    -1.20478985,
    -1.07591857,
    -2.5545528
  ],
  [
    0.37673095,
    -1.59273926,
    -2.76327765
  ],
  [
    -0.03988992,
    0.23983705,
    -2.85409558
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_173"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1074415639951671715316146 | 
	10744156399516717153161460789858002669157736421331815823159125828816706617312511509679356954338806732308493603428281953249952911663122942176101244033457631 | 2025-04-16T17:21:11 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.990095 | 
	[
  [
    -1.34087205,
    -0.60662254,
    0.10905305
  ],
  [
    -1.81817744,
    0.4475804,
    -0.71549416
  ],
  [
    2.96491633,
    0.84838324,
    -1.42307528
  ],
  [
    2.86641697,
    -0.54358234,
    0.06076104
  ],
  [
    -1.97967139,
    -1.21623264,
    0.78592737
  ],
  [
    0.01107792,
    0.20758165,
    0.77116896
  ],
  [
    2.33401493,
    1.60617434,
    -1.65331382
  ],
  [
    0.32061479,
    -0.24101743,
    -0.74677724
  ],
  [
    0.4613994,
    0.50304614,
    -0.30355694
  ],
  [
    0.50115952,
    -0.08886132,
    0.28708872
  ],
  [
    0.55229062,
    0.27290254,
    -0.25059969
  ],
  [
    -2.7924435,
    0.13279302,
    1.10265312
  ],
  [
    -0.69367778,
    1.41889593,
    0.52816124
  ],
  [
    -1.22485851,
    -2.17910208,
    0.30440693
  ],
  [
    -0.16218982,
    -0.56193893,
    1.1435967
  ]
] | 
	[] | null | null | null | null | null | null | 3.396414 | 1.842935 | null | 
	CO_6268529564468125311403615 | 
	626852956446812531140361557457344191750217032998585121224828989710981638984039906660768280413438480594640855042177857073960706036534304738686837190739610 | 
	3316229159331620381005364319855574287210984801096047449624572171525971374757083379184678536040396067800607334845954725828279518802557556027708211695124076 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -1.11232206,
    0.19109555,
    0.18997448
  ],
  [
    0.10920672,
    0.16262044,
    -0.53262167
  ],
  [
    1.30161464,
    0.07452704,
    0.05015318
  ],
  [
    1.61485335,
    0.11036262,
    1.31049499
  ],
  [
    2.56285555,
    0.04336978,
    -0.87013511
  ],
  [
    -1.15499025,
    0.07858867,
    1.42178566
  ],
  [
    -2.42984381,
    0.23828931,
    -0.6082604
  ],
  [
    0.01904489,
    0.31795963,
    -1.59769145
  ],
  [
    3.4107237,
    -0.21633942,
    -0.21729872
  ],
  [
    2.57411087,
    0.94290549,
    -1.51987664
  ],
  [
    2.31931426,
    -0.8493854,
    -1.49442618
  ],
  [
    0.931556,
    0.23207503,
    1.93591995
  ],
  [
    -2.97383617,
    1.09071965,
    -0.2675273
  ],
  [
    -3.05873472,
    -0.54796587,
    -0.33198136
  ],
  [
    -2.29567495,
    0.39273263,
    -1.73744919
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_99"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5080727164657093407120487 | 
	508072716465709340712048757778204182773672654772011898939960448609655625520879162598776691169096180590851765309902254766720077738273353603907363284738897 | 2025-04-16T20:03:53 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.141644 | 
	[
  [
    1.5635554,
    0.08561045,
    -1.7279434
  ],
  [
    -1.05783814,
    -0.70739788,
    1.1538361
  ],
  [
    0.47243532,
    -0.66826515,
    -2.80141549
  ],
  [
    0.90880243,
    1.82608811,
    1.40743357
  ],
  [
    2.3935253,
    0.76482868,
    1.73541762
  ],
  [
    -1.31037782,
    -0.06288957,
    2.31921739
  ],
  [
    2.04315248,
    3.70076122,
    4.95307306
  ],
  [
    -0.21351993,
    -0.42473852,
    -0.83337654
  ],
  [
    -0.41577555,
    0.41286682,
    -0.62082228
  ],
  [
    -0.36075216,
    -0.41723205,
    -0.05187683
  ],
  [
    -1.28126799,
    -0.42723837,
    -0.84952901
  ],
  [
    0.04037445,
    -0.44766379,
    -0.98904586
  ],
  [
    -0.66336441,
    -0.09558763,
    0.68707886
  ],
  [
    -0.55395501,
    0.40545644,
    0.18829226
  ],
  [
    -1.56499438,
    -3.94459878,
    -4.57033945
  ]
] | 
	[] | null | null | null | null | null | null | 6.511762 | 2.308931 | null | 
	CO_5414942391787174022301798 | 
	5414942391787174022301798394684329426918066513718516900550403294895660130946594916951087136503817809026050451422096777331604957698197939616780457909026281 | 
	13288362917427945536473457250133106455576285961694047728518345836258218460531701308385958716219985198592681747545337789256756992317743187573947242683004763 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.6465563,
    -0.38739615,
    0.93153474
  ],
  [
    -0.07996319,
    -0.43338274,
    -0.34159294
  ],
  [
    0.83260193,
    0.56178079,
    -0.68042909
  ],
  [
    1.26592515,
    1.40038567,
    0.11347261
  ],
  [
    1.30311061,
    0.68194568,
    -2.14027179
  ],
  [
    -0.21536572,
    0.52632349,
    1.74978787
  ],
  [
    -1.67128774,
    -1.35423453,
    1.35823559
  ],
  [
    -0.36755749,
    -1.23938411,
    -0.98928168
  ],
  [
    0.51148898,
    1.08731184,
    -2.75701734
  ],
  [
    1.74061635,
    -0.23179221,
    -2.57211764
  ],
  [
    2.21399995,
    1.3810976,
    -1.98246465
  ],
  [
    0.52351914,
    1.12454463,
    1.33120174
  ],
  [
    -2.51948909,
    -0.73021982,
    1.64305992
  ],
  [
    -1.22391842,
    -1.92459091,
    2.21365491
  ],
  [
    -1.94816367,
    -2.03375967,
    0.71666853
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_193"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5076475346577793232922651 | 
	5076475346577793232922651047670092046910356006660703775899000568607993760034161285908466808419610911115056799756670108116050697366654702138857070805498837 | 2025-04-16T16:06:34 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.99803 | 
	[
  [
    -0.25250139,
    -0.5238983,
    3.18258161
  ],
  [
    0.26306933,
    -1.05322217,
    -0.18317683
  ],
  [
    -0.48254307,
    1.30089923,
    0.41650525
  ],
  [
    0.88963609,
    0.04777272,
    -0.46151254
  ],
  [
    -0.62093353,
    -1.83323407,
    -0.51169275
  ],
  [
    -0.41089715,
    -0.99872428,
    -1.03229938
  ],
  [
    -1.97718523,
    2.08989674,
    -2.67409966
  ],
  [
    -0.68842967,
    0.78730679,
    -0.59227846
  ],
  [
    -0.46182444,
    -0.59995409,
    -0.81613277
  ],
  [
    -0.52752386,
    0.78337527,
    0.36285315
  ],
  [
    1.33826353,
    1.13774002,
    0.53467426
  ],
  [
    1.29097218,
    0.7678703,
    -1.03936546
  ],
  [
    0.22996432,
    0.20380843,
    0.06760388
  ],
  [
    0.09840211,
    0.20435777,
    0.60423771
  ],
  [
    1.31153079,
    -2.31399435,
    2.14210199
  ]
] | 
	[] | null | null | null | null | null | null | 3.927816 | 1.705123 | null | 
	CO_1665039931636419441081161 | 
	1665039931636419441081161042730956626544519921490358296233115743733038577254616346825426390029859270300449763250845909472507565178487787200921284774532821 | 
	5201022307172747247950974713946173289270920719861865034670276201420084105386215814290482825070713441933599500169814331128726728972048999446113118357693955 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    1.17460553,
    -0.48311909,
    0.00766016
  ],
  [
    0.41604996,
    0.53024051,
    -0.50967277
  ],
  [
    -0.86124336,
    0.85593952,
    0.08604461
  ],
  [
    -1.42758322,
    0.22706141,
    1.02460181
  ],
  [
    -1.52064866,
    2.11118998,
    -0.48628158
  ],
  [
    0.85913227,
    -0.94936998,
    1.26317944
  ],
  [
    2.46566072,
    -1.04777487,
    -0.53648824
  ],
  [
    0.91608649,
    0.92816286,
    -1.38978584
  ],
  [
    -2.60722305,
    2.00148364,
    -0.33035759
  ],
  [
    -1.17369685,
    2.15345979,
    -1.54754624
  ],
  [
    -1.48823696,
    3.00150483,
    0.11582448
  ],
  [
    -0.15959307,
    -0.80840327,
    1.50403056
  ],
  [
    3.20397225,
    -0.25528169,
    -0.7244489
  ],
  [
    2.2657858,
    -1.52346102,
    -1.54353266
  ],
  [
    2.8196264,
    -1.75289223,
    0.1132461
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_116"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5117546956255784561440671 | 
	5117546956255784561440671573749205845781070938104212979258662851176161389813330056925759441222058948825977613839666169324468324100797850282450705707131670 | 2025-04-16T17:45:49 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.801403 | 
	[
  [
    0.71003625,
    0.10270891,
    1.74276087
  ],
  [
    -1.23587149,
    -2.12529953,
    -2.66611592
  ],
  [
    0.57786947,
    1.33875586,
    0.31411646
  ],
  [
    2.47651543,
    -0.79961741,
    2.32286698
  ],
  [
    2.51316397,
    0.26550091,
    -1.68648224
  ],
  [
    -1.26099325,
    0.9119144,
    0.05339036
  ],
  [
    1.59381769,
    2.00535002,
    2.26475868
  ],
  [
    -0.3348641,
    0.927546,
    0.20210055
  ],
  [
    0.23409628,
    -0.20758032,
    -0.62420431
  ],
  [
    -3.80383366,
    0.60240739,
    2.40899262
  ],
  [
    0.66983701,
    -0.52771523,
    0.29414123
  ],
  [
    -0.90299719,
    -0.30549132,
    -1.63375866
  ],
  [
    -0.16282799,
    0.38237987,
    -1.13242259
  ],
  [
    -0.09533056,
    -0.17949499,
    0.07980675
  ],
  [
    -0.97861786,
    -2.39136456,
    -1.93995076
  ]
] | 
	[] | null | null | null | null | null | null | 4.542608 | 2.146827 | null | 
	CO_7059330485180589973134768 | 
	7059330485180589973134768161213267186114987783084274466595192582763809284970972001662103564276725937827877166632284981133533672625116027546920015724589893 | 
	3272780116385736274797015483387572343113373953342816329561158489325073657735544630741498064122671226022810167625531780277202560213457684521162397516400461 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.5507299,
    -0.25862288,
    -0.8802538
  ],
  [
    -0.33236577,
    0.78085551,
    0.20272212
  ],
  [
    0.59441826,
    0.57586744,
    1.15004516
  ],
  [
    1.32579533,
    -0.48197607,
    1.2062007
  ],
  [
    0.9038579,
    1.67128132,
    2.12812693
  ],
  [
    0.22591379,
    -1.2417869,
    -1.0392557
  ],
  [
    -1.79033236,
    0.03236365,
    -1.71484797
  ],
  [
    -1.02881006,
    1.5963504,
    0.19900851
  ],
  [
    1.66807631,
    1.53177418,
    2.92178215
  ],
  [
    0.04287062,
    1.84448664,
    2.62218733
  ],
  [
    0.97910667,
    2.64222016,
    1.56115902
  ],
  [
    1.12566973,
    -1.22811909,
    0.63508767
  ],
  [
    -1.4218576,
    0.86090457,
    -2.31296188
  ],
  [
    -2.57411705,
    0.4840616,
    -1.07969346
  ],
  [
    -2.12389688,
    -0.80619254,
    -2.20207544
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_19"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5132628619598747646270997 | 
	5132628619598747646270997612022627204607102369185791829727069565223124104455243294229573799016884042009887845533948361726456019294171461875336663992608515 | 2025-04-16T20:10:51 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.015232 | 
	[
  [
    -2.08083792,
    0.0658498,
    -2.35214866
  ],
  [
    -1.79662748,
    -0.18641455,
    -0.95838779
  ],
  [
    -1.86630861,
    -0.29257319,
    -0.53593258
  ],
  [
    2.21839679,
    1.2246558,
    -0.36224045
  ],
  [
    1.16418218,
    0.24835546,
    1.3798238
  ],
  [
    2.33774174,
    1.65002372,
    -0.78462528
  ],
  [
    -1.43683391,
    0.41412087,
    1.0474818
  ],
  [
    0.25931221,
    -0.66313273,
    0.78353453
  ],
  [
    -0.14392133,
    0.03368981,
    -0.37920405
  ],
  [
    -0.07069016,
    -0.04325741,
    -0.66641871
  ],
  [
    0.18809252,
    -0.21687276,
    -0.05732772
  ],
  [
    -0.68095698,
    -0.74474852,
    1.29248596
  ],
  [
    1.36162914,
    -2.44625421,
    0.7484077
  ],
  [
    0.71574288,
    0.03682334,
    0.2821991
  ],
  [
    -0.16892107,
    0.91973457,
    0.56235236
  ]
] | 
	[] | null | null | null | null | null | null | 3.14115 | 1.676908 | null | 
	CO_1253643172542971988090664 | 
	12536431725429719880906645161513062400176115329748056351502750668275025523318325379089612342697651253734523968236312213805603578336466741984800690263070898 | 
	11130106073008444069286295663574023189108033882875232339444272536420235428619181031548280992826974850032319899350305788583583146165809017866291191591455476 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.46693648,
    -0.29839943,
    1.34742373
  ],
  [
    -0.31498073,
    -0.34758065,
    0.21930161
  ],
  [
    -0.16684629,
    0.46870212,
    -0.9279845
  ],
  [
    0.79458254,
    1.20944759,
    -1.08496053
  ],
  [
    -1.40537202,
    0.48333208,
    -1.91565967
  ],
  [
    1.60140316,
    0.29895187,
    1.32437928
  ],
  [
    -0.14046948,
    -0.93638926,
    2.48387952
  ],
  [
    -1.35636465,
    -0.70659398,
    0.20108062
  ],
  [
    -1.93137128,
    -0.48015116,
    -1.79605849
  ],
  [
    -1.00053738,
    0.66693961,
    -2.90961809
  ],
  [
    -2.08957109,
    1.32351557,
    -1.64013859
  ],
  [
    1.69671433,
    0.77304591,
    0.3533566
  ],
  [
    0.48207545,
    -1.70492281,
    2.80908257
  ],
  [
    -1.17232701,
    -1.29083934,
    2.22601862
  ],
  [
    -0.17644327,
    -0.33360236,
    3.38515192
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_427"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1078538982197223230952411 | 
	10785389821972232309524117012001848144946086613762854389389349756141810894804370344872637753354965583976428438028779061464864780377873379153996279913594208 | 2025-04-16T20:40:07 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.711249 | 
	[
  [
    -3.25213739,
    -0.35718316,
    -0.02662554
  ],
  [
    0.57843445,
    1.16309521,
    1.11949356
  ],
  [
    0.43882448,
    2.35939242,
    -0.94105711
  ],
  [
    1.18211167,
    -1.99431256,
    -0.90769313
  ],
  [
    0.37892812,
    1.10602781,
    0.23075756
  ],
  [
    -0.68670132,
    -0.3222899,
    1.55595502
  ],
  [
    -0.34645825,
    2.50867655,
    -1.53963906
  ],
  [
    -0.52009967,
    -0.58305428,
    0.36758746
  ],
  [
    -0.47838068,
    -0.92214964,
    0.67840242
  ],
  [
    0.37152752,
    -0.56637911,
    0.07129358
  ],
  [
    -0.66360324,
    -0.33353104,
    -0.46544132
  ],
  [
    1.41955206,
    0.70778415,
    -1.31570774
  ],
  [
    1.29257659,
    -2.26039402,
    0.73568562
  ],
  [
    0.6502989,
    0.37268278,
    1.25868424
  ],
  [
    -0.36487324,
    -0.87836519,
    -0.82169557
  ]
] | 
	[] | null | null | null | null | null | null | 3.271802 | 1.806062 | null | 
	CO_6519935007105050674711532 | 
	6519935007105050674711532852536187464820094180818446596049459745863459197245560052173096308348846415033622408048098581817200259470097951242275753772058642 | 
	1773420957567616936595795633624467720380291953965103679927769481037533605262719372604038979557965336013752037229103525530750354800479784616100207779771842 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.36061727,
    -0.74966018,
    0.88814823
  ],
  [
    -0.14545127,
    0.55976127,
    0.58082022
  ],
  [
    0.79132878,
    1.09210852,
    -0.33688245
  ],
  [
    1.50395078,
    0.44703176,
    -1.08278721
  ],
  [
    0.84216944,
    2.63633707,
    -0.51199207
  ],
  [
    0.09967351,
    -1.80786548,
    0.21204196
  ],
  [
    -1.67422028,
    -0.99518965,
    1.70241331
  ],
  [
    -0.61025702,
    1.39442597,
    1.13011225
  ],
  [
    1.65609553,
    3.04493265,
    -1.19986993
  ],
  [
    0.86217751,
    3.25389744,
    0.42551161
  ],
  [
    -0.07883525,
    3.06207733,
    -0.93156895
  ],
  [
    0.85365391,
    -1.49865303,
    -0.2816664
  ],
  [
    -2.40155142,
    -0.07282123,
    1.38930483
  ],
  [
    -1.62221771,
    -0.97399068,
    2.77582982
  ],
  [
    -2.14603595,
    -1.94963507,
    1.53644326
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_290"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1081165213816439561036321 | 
	10811652138164395610363219023250775241081951352164609446408632767944423533174843788277055835981255248537273997604041212325544265580477914359558164207049392 | 2025-04-16T17:45:01 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.829104 | 
	[
  [
    1.41572954,
    -1.35326182,
    -1.09544587
  ],
  [
    -3.70690845,
    1.494851,
    1.99034399
  ],
  [
    -0.13079084,
    0.23149031,
    1.46923399
  ],
  [
    0.57064496,
    0.73541318,
    0.68850805
  ],
  [
    0.96599983,
    -3.23489806,
    1.67153918
  ],
  [
    -0.54867046,
    0.55366934,
    0.3675077
  ],
  [
    -2.24888108,
    -1.76919596,
    -3.86136701
  ],
  [
    1.90836515,
    0.10239139,
    -0.03678539
  ],
  [
    0.65129882,
    2.95469896,
    -1.27587459
  ],
  [
    -1.53844324,
    0.59953983,
    -0.94919535
  ],
  [
    -0.38378567,
    -0.66401316,
    -0.41843873
  ],
  [
    0.51764165,
    -0.71886897,
    -0.79466943
  ],
  [
    0.78767146,
    -0.28073485,
    1.47430665
  ],
  [
    -0.01727929,
    -0.50077457,
    0.25545984
  ],
  [
    1.75740759,
    1.84969338,
    0.51487697
  ]
] | 
	[] | null | null | null | null | null | null | 4.806004 | 2.187907 | null | 
	CO_7873630558268455918031651 | 
	7873630558268455918031651160901074550762876244853765004150541620667393279739330750877820212624670389895510794745555295929845298428682981982784467001398418 | 
	3770059435433382332772801083861420665717582359846999129833007489513697800828558353581789367046296657906003132011744532214916045443662207744954543497067181 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.54367236,
    -0.56132489,
    -0.73129233
  ],
  [
    0.86164583,
    0.26837429,
    0.34262679
  ],
  [
    -0.17029208,
    0.872099,
    1.05359186
  ],
  [
    -1.49086828,
    0.72134535,
    0.87521332
  ],
  [
    0.20844087,
    1.79243177,
    2.22557467
  ],
  [
    -0.5501631,
    -1.06504166,
    -1.04248217
  ],
  [
    1.77972526,
    -0.81841403,
    -1.53181323
  ],
  [
    1.79629458,
    0.5675594,
    0.72113402
  ],
  [
    0.35051493,
    2.77222578,
    1.93942825
  ],
  [
    1.21694081,
    1.42103058,
    2.7132949
  ],
  [
    -0.48397188,
    1.91641366,
    3.08955388
  ],
  [
    -1.69091349,
    0.06992856,
    0.17714852
  ],
  [
    1.37956082,
    -0.78813837,
    -2.64292395
  ],
  [
    2.24480521,
    -1.8042981,
    -1.42438422
  ],
  [
    2.51936627,
    -0.08779703,
    -1.50119949
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_184"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5166936651714829624183190 | 
	5166936651714829624183190512443999267813210100056546341426964572185931635517694966403190074822145484072762715775588815343231765638586912773617812143839000 | 2025-04-16T16:47:26 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.888854 | 
	[
  [
    -1.2604443,
    -0.86442176,
    -2.04634695
  ],
  [
    0.16946127,
    3.10861833,
    4.75812267
  ],
  [
    2.54016248,
    1.93980211,
    1.44815258
  ],
  [
    -1.99769784,
    -2.9773999,
    -0.86015551
  ],
  [
    0.28824106,
    3.04684517,
    -2.50289682
  ],
  [
    0.49947572,
    -0.37140509,
    -1.58405796
  ],
  [
    0.94529211,
    -1.62567707,
    0.05353496
  ],
  [
    -0.23010473,
    -2.29967266,
    -0.97233745
  ],
  [
    -0.43353548,
    -0.87735382,
    0.89879867
  ],
  [
    1.10616859,
    -1.36402351,
    0.60368889
  ],
  [
    -0.97006982,
    -0.03356779,
    0.99115033
  ],
  [
    -0.11898599,
    0.98443302,
    0.06199042
  ],
  [
    0.02890533,
    0.21324369,
    0.12247125
  ],
  [
    0.35024823,
    0.42912452,
    -0.73317091
  ],
  [
    -0.91711662,
    0.69145477,
    -0.23894418
  ]
] | 
	[] | null | null | null | null | null | null | 5.68612 | 2.225787 | null | 
	CO_9182871888222312320385668 | 
	9182871888222312320385668565227855137681859008569975172178938641866675044084517967577328593605353839862827081108282798104494978481724094536515717511330005 | 
	10967515023141084710553612110339823268661571330801587288196353968084276415110417874273059305896936477218215833619120173145037375237740754286790692347285993 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.28741426,
    0.49469006,
    -0.99670638
  ],
  [
    0.50159717,
    0.83316953,
    0.26323687
  ],
  [
    -0.05793328,
    0.01981167,
    1.33401359
  ],
  [
    -0.68785044,
    -1.00013567,
    1.1670051
  ],
  [
    0.45529289,
    0.3125743,
    2.75288506
  ],
  [
    -0.44581762,
    -0.58486136,
    -1.23836618
  ],
  [
    0.97635901,
    1.3101122,
    -2.04766907
  ],
  [
    0.87754999,
    1.91107094,
    0.60887332
  ],
  [
    1.00813001,
    1.30469024,
    2.60130259
  ],
  [
    1.16840843,
    -0.43161065,
    2.98803742
  ],
  [
    -0.32214773,
    0.40157432,
    3.47829568
  ],
  [
    -0.61993993,
    -1.11144617,
    -0.35427891
  ],
  [
    1.3668452,
    0.62625924,
    -2.83856156
  ],
  [
    1.80493641,
    1.68172289,
    -1.41878279
  ],
  [
    0.48262885,
    2.1301105,
    -2.54169496
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_179"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5164683241205244300602468 | 
	5164683241205244300602468032182761853367533868911531903779508533456757089797639261986154141196299635355375464632695841434357101973505694125134670894266562 | 2025-04-16T15:23:12 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.083528 | 
	[
  [
    1.77181429,
    -2.71182501,
    0.07918436
  ],
  [
    0.64317465,
    -0.38815413,
    -0.46260515
  ],
  [
    1.1714483,
    -0.34932536,
    0.49901019
  ],
  [
    -0.06789249,
    -0.01604048,
    -0.71714244
  ],
  [
    0.68456082,
    -2.36523406,
    -3.92072288
  ],
  [
    -2.27895118,
    2.12667225,
    -2.16373192
  ],
  [
    -2.80967207,
    1.42704145,
    1.40178712
  ],
  [
    0.22768771,
    0.31853172,
    0.75042642
  ],
  [
    -0.96725231,
    0.15220057,
    0.73703367
  ],
  [
    0.37281706,
    0.38035843,
    0.98619487
  ],
  [
    -0.57130388,
    1.27586397,
    1.71352419
  ],
  [
    0.17052341,
    0.07118002,
    0.56698495
  ],
  [
    1.68318859,
    -0.61565432,
    0.70046133
  ],
  [
    0.34735062,
    0.76029154,
    -0.55354134
  ],
  [
    -0.37749353,
    -0.06590658,
    0.38313662
  ]
] | 
	[] | null | null | null | null | null | null | 4.629797 | 1.833732 | null | 
	CO_8920074888251899483793462 | 
	8920074888251899483793462845413588824015925635626508027700985810434463638412347829339770802630966550826915399564656079119177811367944085590778387124331208 | 
	2102132416326449307646776458696460542651346664045815212885236556777684421534617093783323653684275884300913337323344460340033382923047413667500726529248106 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.23102198,
    -0.15918809,
    -1.00910194
  ],
  [
    0.60639247,
    -0.43468908,
    0.29662792
  ],
  [
    0.12223963,
    0.38672638,
    1.41921831
  ],
  [
    -0.84238541,
    1.17659191,
    1.35913606
  ],
  [
    0.94180338,
    0.20889966,
    2.73491774
  ],
  [
    -0.73314704,
    0.65054116,
    -1.1645699
  ],
  [
    0.83312307,
    -0.82503697,
    -2.34467835
  ],
  [
    1.34286432,
    -1.25222258,
    0.34762573
  ],
  [
    2.03606082,
    0.18723133,
    2.39644207
  ],
  [
    0.64820975,
    -0.86436016,
    2.8838411
  ],
  [
    0.71174273,
    0.90813,
    3.47605483
  ],
  [
    -1.07207896,
    0.97866519,
    -0.26922654
  ],
  [
    1.74212714,
    -1.36223895,
    -2.31762114
  ],
  [
    0.88739879,
    -0.01586769,
    -3.06177995
  ],
  [
    0.1086701,
    -1.50665558,
    -2.8343447
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_266"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5185427978526046725094583 | 
	5185427978526046725094583222329252773836782780743501112588589082459063916947746404624669854569671674847815248840595698287749790774036948315758422043603601 | 2025-04-16T16:05:15 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.092797 | 
	[
  [
    0.35049421,
    0.00548658,
    1.64532278
  ],
  [
    0.47134869,
    -0.22502209,
    -2.4137638
  ],
  [
    2.29228031,
    0.4619581,
    0.26741882
  ],
  [
    -1.16035733,
    -0.23337667,
    0.32931841
  ],
  [
    -2.21208088,
    1.40336141,
    -2.02050751
  ],
  [
    -0.04978475,
    0.26899444,
    1.4161353
  ],
  [
    0.29945945,
    -0.95306772,
    -1.35410285
  ],
  [
    -0.62290799,
    -0.39720655,
    0.31548031
  ],
  [
    1.28414562,
    0.2529708,
    0.25423386
  ],
  [
    0.71875909,
    -1.5819158,
    1.04576876
  ],
  [
    -0.26610833,
    0.01534176,
    0.7791972
  ],
  [
    -0.30920792,
    -0.41750303,
    -1.4276511
  ],
  [
    0.10723916,
    -0.88876408,
    0.00406439
  ],
  [
    -1.06920665,
    0.57702015,
    1.16947486
  ],
  [
    0.1659273,
    1.7117227,
    -0.01038943
  ]
] | 
	[] | null | null | null | null | null | null | 3.308349 | 1.665077 | null | 
	CO_2339694391597872492929262 | 
	2339694391597872492929262572595192083079259338980613372465703069926748198129651852853510113012904083075184957631942506449919713237106293320905923422241077 | 
	8698829110366140120459536269660530483737599072673851317588863448617113895872459545226505246631363793180459466654205976042712313538574414991074827805710245 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.11249272,
    0.60429472,
    1.29088703
  ],
  [
    0.79446714,
    0.39428602,
    0.15094807
  ],
  [
    0.19268275,
    -0.28294509,
    -1.0335114
  ],
  [
    -0.95377762,
    -0.70119189,
    -1.11294919
  ],
  [
    1.27732501,
    -0.4931012,
    -2.12317437
  ],
  [
    -1.15963986,
    0.28385915,
    1.47294475
  ],
  [
    0.84700108,
    1.15250302,
    2.49714487
  ],
  [
    1.84019615,
    0.77940181,
    0.02445778
  ],
  [
    1.97410612,
    -1.2304216,
    -1.74106514
  ],
  [
    1.53405106,
    0.57542607,
    -2.52329876
  ],
  [
    0.88037593,
    -0.94948838,
    -3.07981295
  ],
  [
    -1.46108886,
    -0.25069122,
    0.72596845
  ],
  [
    1.72439112,
    0.55603028,
    2.7694861
  ],
  [
    0.25994707,
    1.2434347,
    3.37495169
  ],
  [
    1.36714974,
    2.02281268,
    2.1591054
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_88"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1083219377642757947087438 | 
	10832193776427579470874380211818175667643474629401326945911129897039223109848861317831533091663594046418547010054752540861920826474710507752689565955324456 | 2025-04-16T18:09:14 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.010308 | 
	[
  [
    0.65486107,
    0.92635485,
    4.52773714
  ],
  [
    0.34468497,
    -1.36349732,
    -3.55953014
  ],
  [
    -0.88202943,
    1.48115345,
    -0.39362387
  ],
  [
    0.24966649,
    1.38540993,
    0.79562852
  ],
  [
    1.87529483,
    -0.43758572,
    1.53933584
  ],
  [
    -0.30731629,
    0.65707249,
    -4.29654378
  ],
  [
    1.90862092,
    1.62448194,
    -2.33045386
  ],
  [
    0.51100883,
    -0.6867417,
    1.87382056
  ],
  [
    -0.09356278,
    -0.09732602,
    0.58416688
  ],
  [
    -2.07022787,
    -1.27479712,
    -1.79649881
  ],
  [
    0.65419258,
    -0.46655368,
    0.35931151
  ],
  [
    -0.57129506,
    -0.05243865,
    -0.04696631
  ],
  [
    -2.37922413,
    -1.49355782,
    3.13286741
  ],
  [
    0.3169395,
    -0.14491815,
    0.09108468
  ],
  [
    -0.21161364,
    -0.05705647,
    -0.48033578
  ]
] | 
	[] | null | null | null | null | null | null | 4.667695 | 2.290654 | null | 
	CO_1008776866013714540431118 | 
	1008776866013714540431118049909326229126936140790884084391762666930782282850908350643587508594092049388790706673879418890670610769414648792035089806618575 | 
	2841829692360737489790864282744896473717249643378649780607262039488422778460521505602051561345441355985617110077241471262138776056375730082964857528831987 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.11952256,
    1.18693936,
    0.77955213
  ],
  [
    0.25080996,
    -0.15187667,
    0.96712987
  ],
  [
    0.26550265,
    -0.97297242,
    -0.25138616
  ],
  [
    -0.00847171,
    -0.53158001,
    -1.41376816
  ],
  [
    0.47558836,
    -2.40896539,
    -0.21352581
  ],
  [
    -0.23790225,
    1.78072658,
    -0.26211478
  ],
  [
    0.22187696,
    2.10914975,
    1.98190536
  ],
  [
    0.65159095,
    -0.56303567,
    1.84110034
  ],
  [
    1.42796094,
    -2.68353183,
    -0.7302087
  ],
  [
    -0.27943845,
    -2.79744775,
    -0.8026498
  ],
  [
    0.29742613,
    -2.79166885,
    0.79751589
  ],
  [
    -0.13154045,
    1.04043108,
    -1.00682115
  ],
  [
    -0.38039651,
    1.65825751,
    2.65783573
  ],
  [
    -0.21704385,
    3.09868297,
    1.7209838
  ],
  [
    1.22817716,
    2.2179057,
    2.46042476
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_313"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1084528214885011904144562 | 
	10845282148850119041445622496224542457601442678022702170233220381924460936509256725408251155951403212554431279389696227920209046521292878857740672179649648 | 2025-04-16T17:45:43 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.964223 | 
	[
  [
    -0.05778303,
    1.23415469,
    0.12525029
  ],
  [
    2.17963441,
    -0.41835994,
    -2.82821008
  ],
  [
    -2.03076049,
    -0.93746138,
    0.83106611
  ],
  [
    0.19480123,
    0.21342709,
    0.43024124
  ],
  [
    1.16114356,
    0.90198823,
    -4.24522867
  ],
  [
    -3.09248304,
    1.30583169,
    3.1330924
  ],
  [
    0.17801235,
    -1.97404757,
    -0.79214376
  ],
  [
    -0.24007689,
    -0.04063729,
    0.55137049
  ],
  [
    -0.02954454,
    -1.3458338,
    2.79850884
  ],
  [
    0.44131096,
    0.52620441,
    0.70481985
  ],
  [
    -1.71271434,
    0.8934466,
    1.21013378
  ],
  [
    2.83961598,
    -1.32601994,
    -1.65016857
  ],
  [
    -0.25289656,
    -0.02960052,
    0.16510694
  ],
  [
    -0.01116574,
    0.84406026,
    -0.51733186
  ],
  [
    0.43290612,
    0.15284744,
    0.08349299
  ]
] | 
	[] | null | null | null | null | null | null | 4.591831 | 2.082268 | null | 
	CO_1018251913695632086153297 | 
	10182519136956320861532976676713328621498657647383713331696479272382885892575954044475182519809240290479057954418167872410046910162375438507515567841145828 | 
	9737811258073699866282378380235840363200132975800417199322106444791361639445142520222853488045829371630191419092556920766891801527865148377123196723942595 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.8815909,
    0.5860592,
    0.64981777
  ],
  [
    0.31465783,
    0.0217512,
    1.01579324
  ],
  [
    1.32555954,
    -0.36529382,
    -0.13889085
  ],
  [
    1.03362024,
    -0.19050654,
    -1.33676211
  ],
  [
    2.57959692,
    -1.14104161,
    0.2555824
  ],
  [
    -1.24321073,
    0.78610988,
    -0.63729426
  ],
  [
    -1.89450347,
    1.08393141,
    1.70134975
  ],
  [
    0.70189437,
    -0.05405985,
    2.0262851
  ],
  [
    2.48705505,
    -1.59030373,
    1.17564056
  ],
  [
    3.38166407,
    -0.39366216,
    0.22305969
  ],
  [
    3.08159561,
    -1.85079954,
    -0.55884478
  ],
  [
    -0.63309417,
    0.45268881,
    -1.25602077
  ],
  [
    -2.61735357,
    0.24126349,
    1.7488704
  ],
  [
    -2.51887231,
    1.93179394,
    1.44896044
  ],
  [
    -1.49874198,
    1.1651348,
    2.72055859
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_377"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5203480769889045789553038 | 
	5203480769889045789553038486530963607844589146049741790101532688619860034188385840176219588268581972243611834907198513274643894987057516591122356217444526 | 2025-04-17T17:56:16 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.003547 | 
	[
  [
    -1.65406102,
    -1.63197632,
    -0.07403836
  ],
  [
    -0.30652707,
    0.35188298,
    2.97905417
  ],
  [
    -0.08690187,
    0.37640712,
    -3.88133992
  ],
  [
    -1.04341805,
    -0.23295959,
    -1.98459851
  ],
  [
    1.91939164,
    -1.02898311,
    1.13537877
  ],
  [
    2.58776254,
    1.00177814,
    1.87584607
  ],
  [
    1.33768968,
    -0.41577477,
    -0.90811459
  ],
  [
    -0.91183854,
    -0.14769121,
    -0.55671135
  ],
  [
    -0.72906934,
    1.21159526,
    -0.21045857
  ],
  [
    -0.2339301,
    -0.13273248,
    -1.09546443
  ],
  [
    -0.47328509,
    -0.49568797,
    0.31507379
  ],
  [
    0.36423008,
    0.10694522,
    2.31614545
  ],
  [
    -0.83945258,
    0.41062204,
    0.34762301
  ],
  [
    0.2589035,
    0.49135461,
    0.24593491
  ],
  [
    -0.18949378,
    0.13522008,
    -0.50433045
  ]
] | 
	[] | null | null | null | null | null | null | 3.900517 | 1.857817 | null | 
	CO_1333458848441588163163841 | 
	13334588484415881631638411055342379264984695712695565328853858188178196260296472681834361437593564994908427367560543402090419586232043363991136160384447221 | 
	1131471559659981436571211082594397317699029960494171799235607024155375153400497044331451757085446125366825428255636462727791056225063450865984312558539696 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.07673536,
    0.21861361,
    1.37583319
  ],
  [
    -0.60981354,
    -0.05813422,
    0.05610068
  ],
  [
    0.22221437,
    0.0474556,
    -0.98365238
  ],
  [
    1.53267382,
    0.27574861,
    -1.06373289
  ],
  [
    -0.53044317,
    0.04340642,
    -2.34243784
  ],
  [
    1.12518025,
    0.39650595,
    1.3989717
  ],
  [
    -1.00540982,
    0.14991372,
    2.63191547
  ],
  [
    -1.66007697,
    -0.25896479,
    -0.02454065
  ],
  [
    -0.9281026,
    1.03014224,
    -2.45275312
  ],
  [
    -1.32757891,
    -0.6788655,
    -2.10301935
  ],
  [
    0.15327476,
    -0.11791766,
    -3.21435689
  ],
  [
    1.8480979,
    0.50867189,
    -0.19643939
  ],
  [
    -1.73973631,
    0.92465596,
    2.43965291
  ],
  [
    -0.42711369,
    0.31436931,
    3.54555993
  ],
  [
    -1.46640694,
    -0.85014128,
    2.7838398
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_152"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1084601903216528405699373 | 
	10846019032165284056993737804410906630567171521226570462364528378982378248867147199274821093023644229792483391293923399296929001890128894052185862064177666 | 2025-04-16T18:54:22 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.557305 | 
	[
  [
    -2.07599187,
    2.9097897,
    0.83184418
  ],
  [
    2.79481108,
    -3.35183784,
    -0.19739676
  ],
  [
    0.64407443,
    1.08622933,
    0.46165574
  ],
  [
    -1.28213509,
    -0.88871526,
    -1.17895772
  ],
  [
    1.52082304,
    -1.64740734,
    -0.20467687
  ],
  [
    0.00460875,
    -0.18704439,
    1.94751964
  ],
  [
    -1.79523531,
    -3.30990812,
    -1.01203879
  ],
  [
    -1.19415935,
    1.34359782,
    -1.19871781
  ],
  [
    0.07877649,
    0.51424311,
    -0.18542829
  ],
  [
    -0.18328242,
    0.01098889,
    0.14475364
  ],
  [
    -0.57943123,
    0.19419889,
    -0.30884754
  ],
  [
    0.7835961,
    -0.33061797,
    -0.61137875
  ],
  [
    -0.11906617,
    0.43470058,
    0.26834038
  ],
  [
    1.59619462,
    2.33726612,
    1.35215211
  ],
  [
    -0.1935831,
    0.88451648,
    -0.10882315
  ]
] | 
	[] | null | null | null | null | null | null | 4.36861 | 1.91317 | null | 
	CO_1020642707565099432270346 | 
	10206427075650994322703464729837635594163428905603878338390132351571099922398155860278598768548227159591956713281606720058269059529770336018177875401634901 | 
	13374450323382614569661177133220592048556675685677161561713539762770206659528942991691726013436069692506789882697918253934724116469770493651530482984246907 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.41178613,
    0.86281998,
    0.7516159
  ],
  [
    -0.13854002,
    0.58406711,
    -0.51066016
  ],
  [
    0.76502987,
    -0.5903643,
    -0.60899373
  ],
  [
    1.696539,
    -0.76743762,
    0.22611498
  ],
  [
    0.43991249,
    -1.44105431,
    -1.78973632
  ],
  [
    -0.06141231,
    0.20885771,
    1.82126387
  ],
  [
    -1.21058775,
    2.08717717,
    1.14029197
  ],
  [
    -0.46471038,
    0.89830582,
    -1.45535667
  ],
  [
    -0.51691458,
    -2.00512482,
    -1.66720193
  ],
  [
    1.24215999,
    -2.20616266,
    -1.93132961
  ],
  [
    0.50503116,
    -0.82845007,
    -2.69950048
  ],
  [
    0.58703393,
    -0.49100248,
    1.64226993
  ],
  [
    -1.70144769,
    2.48470631,
    0.23889161
  ],
  [
    -0.46658391,
    2.65761097,
    1.5725189
  ],
  [
    -1.89557846,
    1.65242662,
    1.90867542
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_380"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5221312028900447530754644 | 
	5221312028900447530754644849066290809617043899080441610083703300420938332734937562460850715152786821435661828118435761360307682512500412252485113520706073 | 2025-04-16T22:04:30 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.88213 | 
	[
  [
    0.23116766,
    1.81003923,
    -0.52153632
  ],
  [
    0.84166444,
    -4.15568062,
    -1.43002242
  ],
  [
    0.62508605,
    0.59629554,
    1.55844562
  ],
  [
    -0.99409688,
    -0.92210781,
    -1.53149994
  ],
  [
    1.45099302,
    -2.04654052,
    1.20287362
  ],
  [
    -0.1957927,
    -3.06171769,
    -1.40358835
  ],
  [
    -0.34072321,
    0.08436778,
    1.2675365
  ],
  [
    1.15770747,
    3.82361591,
    2.52192992
  ],
  [
    0.31317814,
    0.90924115,
    0.66377354
  ],
  [
    0.71919718,
    0.50564267,
    -1.00615394
  ],
  [
    -1.6649811,
    1.38098761,
    -0.83919098
  ],
  [
    -0.94316281,
    0.6567126,
    0.55252484
  ],
  [
    -1.09301932,
    -0.01041726,
    -0.58818579
  ],
  [
    -0.09112904,
    0.35325814,
    -0.43954981
  ],
  [
    -0.01608891,
    0.07630326,
    -0.00735647
  ]
] | 
	[] | null | null | null | null | null | null | 4.724453 | 2.025764 | null | 
	CO_3912231891152094207169068 | 
	3912231891152094207169068703473274527430177724065037916943975967332642569841134186004433811445191222941736444030191988069307088442862408239759371440911279 | 
	12294768448899614800760199235631924956191726516020015105367728784335767521472386835851114256658099409476880397382438828371033808924232483713455558372946055 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.98533602,
    0.60382357,
    0.0957158
  ],
  [
    0.25795049,
    0.77208089,
    0.57645197
  ],
  [
    1.25174913,
    -0.26128994,
    0.38025316
  ],
  [
    1.02298067,
    -1.41276131,
    0.00109191
  ],
  [
    2.63709977,
    0.09511363,
    0.8069234
  ],
  [
    -1.24027009,
    -0.24326937,
    -0.83362764
  ],
  [
    -1.99571569,
    1.63105165,
    0.37497619
  ],
  [
    0.47512081,
    1.6238883,
    1.04223358
  ],
  [
    2.60489573,
    0.95170986,
    1.45518446
  ],
  [
    3.1796422,
    0.33445773,
    -0.09018151
  ],
  [
    3.30663825,
    -0.76722759,
    1.30176713
  ],
  [
    -0.41046678,
    -0.89040961,
    -0.9052414
  ],
  [
    -2.96333022,
    1.28193844,
    0.06680895
  ],
  [
    -1.71176592,
    2.60080376,
    -0.04165386
  ],
  [
    -2.04732843,
    1.77796952,
    1.47352416
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_484"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5222943229815739745016388 | 
	5222943229815739745016388068210279807631067416527603454948025014594634650746295548987300744742311174339311565045799446089041660370969866169402907996132655 | 2025-04-16T16:09:45 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.138095 | 
	[
  [
    -1.18167852,
    0.07402539,
    -0.32889116
  ],
  [
    1.11157766,
    -0.62885075,
    -1.2925253
  ],
  [
    -3.00193607,
    1.02546864,
    -1.06022515
  ],
  [
    -0.03080113,
    0.38595756,
    0.14122735
  ],
  [
    1.81224651,
    2.35579366,
    0.74873427
  ],
  [
    1.01501553,
    -0.57864934,
    1.65096388
  ],
  [
    1.69335681,
    1.52804475,
    0.74401701
  ],
  [
    0.54682761,
    -0.94657831,
    1.42631312
  ],
  [
    -0.25901457,
    -0.94105226,
    0.02721742
  ],
  [
    0.28631923,
    -0.69815238,
    0.00411671
  ],
  [
    -0.69743705,
    -0.3277181,
    0.17434459
  ],
  [
    0.47224537,
    -0.36773111,
    -0.47947673
  ],
  [
    -0.22441608,
    0.8162838,
    -0.65293929
  ],
  [
    0.05436865,
    -0.93318631,
    -2.27430959
  ],
  [
    -1.59667394,
    -0.76365525,
    1.17143286
  ]
] | 
	[] | null | null | null | null | null | null | 3.34474 | 1.668338 | null | 
	CO_9972126920336526108349328 | 
	9972126920336526108349328373290142532438638246469734625143273988033483934797597513868102223281125610862929689284312936627444558088845497145132811020050707 | 
	4169273643048392035311843469834950229184991940751515436876857225991829184839559232427822700504227639696103051301581348459127456349280036235867589310177704 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.68000854,
    -0.72692998,
    -0.53046333
  ],
  [
    0.46253098,
    -0.15156821,
    0.78826969
  ],
  [
    -0.17582052,
    1.01408875,
    0.99155453
  ],
  [
    -0.65003054,
    1.71418508,
    -0.0487496
  ],
  [
    -0.82326769,
    1.49167383,
    2.2415872
  ],
  [
    0.18527616,
    -0.2144335,
    -1.59729513
  ],
  [
    1.36918804,
    -2.08460789,
    -0.58312181
  ],
  [
    0.79846083,
    -0.70271811,
    1.62036288
  ],
  [
    -1.87720537,
    1.2517612,
    2.4013287
  ],
  [
    -0.90894872,
    2.62517043,
    2.15359469
  ],
  [
    -0.12140644,
    1.33672657,
    3.09499495
  ],
  [
    -0.49531155,
    1.16643787,
    -0.86990327
  ],
  [
    2.46091024,
    -2.07976149,
    -0.28583714
  ],
  [
    1.26570244,
    -2.40642286,
    -1.57073106
  ],
  [
    1.16257356,
    -2.90175552,
    0.07180749
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_141"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5227609998736486653974472 | 
	5227609998736486653974472242096892691566351493002152907075758191661654788549938021190413774152287872080266940217449145008870214692834188636340777433708703 | 2025-04-16T20:35:24 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.250292 | 
	[
  [
    -0.71271789,
    -1.13656228,
    0.21750785
  ],
  [
    0.43158899,
    -0.38057572,
    1.9295789
  ],
  [
    -2.49800044,
    0.90654701,
    -2.72163447
  ],
  [
    1.63897995,
    0.7479323,
    1.65226178
  ],
  [
    1.64399122,
    -1.51068954,
    0.84626024
  ],
  [
    1.97166923,
    1.62877941,
    2.22040494
  ],
  [
    -0.00411933,
    2.16280746,
    1.26102644
  ],
  [
    -1.83918971,
    -1.24735759,
    -2.05844337
  ],
  [
    0.04621736,
    0.00096065,
    0.16192
  ],
  [
    -0.54548542,
    0.29735483,
    -0.17333442
  ],
  [
    0.00884155,
    0.87953085,
    -0.26758314
  ],
  [
    -0.11145122,
    -0.62155185,
    -0.80899635
  ],
  [
    0.58448909,
    -0.60582058,
    0.05337304
  ],
  [
    -1.12636999,
    -0.14404412,
    -0.56799834
  ],
  [
    0.51155662,
    -0.97731084,
    -1.74434311
  ]
] | 
	[] | null | null | null | null | null | null | 3.803831 | 1.857618 | null | 
	CO_7579454771418685003029788 | 
	7579454771418685003029788913140751915835191187737814538838502752003479480823274425370092249928404491749162234352521323424062310144992088655781435952182837 | 
	11184718627475203128190581820868022860684572559184551332825816653530951692236058438700263382773606412934567122742773260619269977006692625813212357338971298 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.48362744,
    -0.29185196,
    1.10516935
  ],
  [
    -0.40139164,
    -0.17767167,
    -0.30807886
  ],
  [
    0.66600607,
    0.45919829,
    -0.88005387
  ],
  [
    1.49294429,
    1.19747548,
    -0.24256186
  ],
  [
    0.61196706,
    0.66166073,
    -2.40697242
  ],
  [
    0.42817012,
    0.20640751,
    1.75921365
  ],
  [
    -1.58338584,
    -1.03539132,
    1.88631901
  ],
  [
    -1.10563026,
    -0.72461322,
    -0.81973464
  ],
  [
    -0.33233166,
    0.34607614,
    -2.8838544
  ],
  [
    1.47666286,
    0.05388253,
    -2.81190168
  ],
  [
    0.86980977,
    1.69239083,
    -2.60843
  ],
  [
    1.26210765,
    1.05548642,
    0.79917637
  ],
  [
    -1.32797641,
    -2.02850545,
    2.24830252
  ],
  [
    -2.45831456,
    -1.12885788,
    1.27119372
  ],
  [
    -1.85571522,
    -0.40944269,
    2.8585338
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_151"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1087738906748431709634891 | 
	10877389067484317096348915535681468293429775678818799619024259390201574124391767458470127760890977456944546766878095207802299147367382881567142630835544043 | 2025-04-16T17:35:49 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.732713 | 
	[
  [
    -2.19688404,
    0.90752215,
    0.9278136
  ],
  [
    -1.0295284,
    0.27164278,
    0.60830708
  ],
  [
    -0.84808847,
    0.57114413,
    3.17804552
  ],
  [
    0.77574814,
    -1.50750115,
    -2.64852104
  ],
  [
    3.11069251,
    2.53769103,
    -0.87109909
  ],
  [
    4.9694196,
    1.23067974,
    -1.9742185
  ],
  [
    0.34780032,
    -2.34431332,
    2.61609526
  ],
  [
    0.75934577,
    -0.6175804,
    -0.71547784
  ],
  [
    -0.64420311,
    -0.63029498,
    1.69158842
  ],
  [
    -1.41500623,
    0.10187886,
    -0.26481587
  ],
  [
    -0.95868307,
    -0.7943024,
    -0.84314327
  ],
  [
    -2.29853109,
    -1.98672275,
    0.35148736
  ],
  [
    0.34530132,
    1.22497516,
    0.26751258
  ],
  [
    -0.56877324,
    -0.51463899,
    -0.63401461
  ],
  [
    -0.34861001,
    1.54982013,
    -1.68955961
  ]
] | 
	[] | null | null | null | null | null | null | 5.487007 | 2.475668 | null | 
	CO_2548066412372478419026904 | 
	2548066412372478419026904111478080229746601859997009052418205680085286726356701667421526876541094349681984734014911935045512469648761257370606111300510377 | 
	1898964341193103830758362257112644976178997133534557312286630954611159412716324427438138739538919962675355137049828778543067612868256195381746442219813246 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    1.0363624,
    0.97024604,
    -0.14550172
  ],
  [
    0.38161746,
    -0.1981119,
    -0.48624086
  ],
  [
    -0.7507973,
    -0.68654075,
    0.28016752
  ],
  [
    -1.27173647,
    0.00620774,
    1.25553527
  ],
  [
    -1.15204511,
    -2.224975,
    0.17966265
  ],
  [
    0.4336259,
    1.81085175,
    0.76255454
  ],
  [
    2.39915773,
    1.27907786,
    -0.72049268
  ],
  [
    0.70283375,
    -0.82290061,
    -1.29191559
  ],
  [
    -1.24792348,
    -2.50139379,
    1.19445242
  ],
  [
    -0.21434193,
    -2.75145957,
    -0.20726177
  ],
  [
    -2.07651114,
    -2.21543481,
    -0.3589286
  ],
  [
    -0.43131612,
    1.60919081,
    1.07466081
  ],
  [
    2.70155681,
    0.23381731,
    -1.07404014
  ],
  [
    3.10070158,
    1.66197754,
    0.09640065
  ],
  [
    2.50002569,
    1.94596232,
    -1.52450045
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_309"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1033786236172144344578272 | 
	10337862361721443445782723663127732492364655985350325356664653513299176137544420905908822756497340907077227413480438884184459136126822959549971926362596245 | 2025-04-16T17:21:07 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.615956 | 
	[
  [
    -2.31100815,
    -3.63368439,
    -1.74810824
  ],
  [
    2.26732474,
    3.21780337,
    3.36508354
  ],
  [
    -3.18556117,
    3.31592563,
    2.70486757
  ],
  [
    3.71781519,
    -4.36712772,
    -2.83526366
  ],
  [
    0.37443547,
    0.20724546,
    -0.9558587
  ],
  [
    -0.9891023,
    0.16422217,
    -0.9768452
  ],
  [
    2.54822232,
    2.47404159,
    1.37172904
  ],
  [
    -0.42774353,
    0.75423545,
    -0.29493575
  ],
  [
    0.95719539,
    -1.20687664,
    0.52211829
  ],
  [
    -0.68230398,
    -0.02274846,
    1.14282899
  ],
  [
    -0.66905155,
    1.24096421,
    -0.70737191
  ],
  [
    1.29415954,
    0.02279272,
    0.34040945
  ],
  [
    -1.36366047,
    -0.57550618,
    -1.44248602
  ],
  [
    -0.37602352,
    -0.04725663,
    -0.34680977
  ],
  [
    -1.15469796,
    -1.54403058,
    -0.13935763
  ]
] | 
	[] | null | null | null | null | null | null | 6.397865 | 2.607747 | null | 
	CO_5340163554238418911531646 | 
	5340163554238418911531646819700325586375226193726960486249399929469445942614379048302272084727011471618641017198578006188185131447100347659510844123749611 | 
	3286844704283182685492948268264666955928613811773790546117790741806915815096372490967569535900641329047453217428113978367021718822796232238020108661256320 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.89013309,
    -0.08670233,
    -0.38787955
  ],
  [
    -0.19145706,
    0.64630026,
    0.41719221
  ],
  [
    1.22514812,
    0.50107225,
    0.74350643
  ],
  [
    1.89470008,
    -0.34502173,
    0.28520835
  ],
  [
    1.69421842,
    1.39911898,
    1.87956054
  ],
  [
    -0.38703308,
    -1.18318101,
    -0.98081669
  ],
  [
    -2.38132387,
    0.06476583,
    -0.58418925
  ],
  [
    -0.71024295,
    1.27254834,
    1.14196043
  ],
  [
    2.70462069,
    1.26329411,
    2.21801481
  ],
  [
    0.96786313,
    1.36568001,
    2.66466151
  ],
  [
    1.81996511,
    2.43323668,
    1.6009161
  ],
  [
    0.54493494,
    -1.2346891,
    -0.72477746
  ],
  [
    -2.41270447,
    0.19396656,
    -1.64254005
  ],
  [
    -2.56668587,
    1.0563978,
    -0.11245681
  ],
  [
    -2.8808222,
    -0.6230122,
    0.05612185
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_362"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1085874681269831429723180 | 
	10858746812698314297231801839841780334945404656129500665099038529556110269347684071700239283597390638464076639615660827973763245876635916777986586830314004 | 2025-04-16T15:45:01 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.71357 | 
	[
  [
    2.91413627,
    2.85297808,
    2.01166455
  ],
  [
    -1.46472675,
    -2.75631987,
    0.03779001
  ],
  [
    -1.74875887,
    2.4972531,
    -1.5993442
  ],
  [
    1.93127479,
    -1.75075759,
    1.14396668
  ],
  [
    -1.01246445,
    -0.63600681,
    -2.43746768
  ],
  [
    -3.64748658,
    -0.96239209,
    -3.50613527
  ],
  [
    -0.36990577,
    -0.47927112,
    2.97144381
  ],
  [
    2.02293313,
    -0.10292616,
    1.75647786
  ],
  [
    0.28986382,
    0.5283887,
    0.34543782
  ],
  [
    0.36116692,
    0.01863756,
    0.83013939
  ],
  [
    0.23577635,
    0.45833652,
    -0.07769725
  ],
  [
    0.34048074,
    1.07368629,
    0.06775773
  ],
  [
    -0.3654291,
    -0.22838282,
    -0.15929845
  ],
  [
    1.27644469,
    -0.18590597,
    -0.74893194
  ],
  [
    -0.76330518,
    -0.32731782,
    -0.63580307
  ]
] | 
	[] | null | null | null | null | null | null | 5.150082 | 2.252243 | null | 
	CO_8514785090045059498338538 | 
	851478509004505949833853879340720182325232376398056379950907835169019465131029378414747578664721301425756377778610617350377978018403084687606692590233364 | 
	12250968986270913394517971437242471481141522385690342139395296347109962527755112629471892926732328266329778435901554627681324119927977817110964965391410669 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.51339349,
    -0.69234069,
    0.88102597
  ],
  [
    0.70492839,
    0.0825456,
    0.62057514
  ],
  [
    0.97683801,
    0.76428018,
    -0.48772092
  ],
  [
    -0.04681868,
    1.03282273,
    -1.42742933
  ],
  [
    2.23769352,
    1.60531929,
    -0.42900211
  ],
  [
    -1.39159123,
    -0.69973858,
    0.07791445
  ],
  [
    -0.68725054,
    -1.01639756,
    2.30308858
  ],
  [
    1.42332746,
    0.03078609,
    1.36318678
  ],
  [
    1.9376836,
    2.5581711,
    0.01207775
  ],
  [
    2.52604009,
    1.79314084,
    -1.50867159
  ],
  [
    2.97388674,
    1.0158998,
    0.14491181
  ],
  [
    -0.69958481,
    0.25308442,
    -1.22346404
  ],
  [
    -0.19922664,
    -1.98075258,
    2.57755104
  ],
  [
    -1.77333778,
    -0.99479808,
    2.69849432
  ],
  [
    -0.0569283,
    -0.31434042,
    2.94993159
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_326"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1033430473022061194956503 | 
	10334304730220611949565033181670336282648795627331947792921350022250571709806422955070597330900039814010838563193275213130287510057878688683688458548611254 | 2025-04-16T18:14:37 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.899494 | 
	[
  [
    -2.13933114,
    -1.03227352,
    2.97554333
  ],
  [
    0.10226101,
    0.64994024,
    -1.73826911
  ],
  [
    -2.36593099,
    -0.7382197,
    -0.33525792
  ],
  [
    1.11017416,
    -0.36646575,
    0.23431185
  ],
  [
    0.92883327,
    0.01260704,
    0.10069986
  ],
  [
    4.83744111,
    -1.39381697,
    1.8618126
  ],
  [
    0.47187844,
    5.39290681,
    -0.9589112
  ],
  [
    0.36076717,
    -0.1142141,
    -0.44893592
  ],
  [
    -0.78242141,
    0.13730201,
    0.02320125
  ],
  [
    0.00797222,
    0.351797,
    0.4387344
  ],
  [
    0.65837614,
    0.07372995,
    -0.63324238
  ],
  [
    -2.41646176,
    1.20573239,
    -2.68534081
  ],
  [
    -1.82642982,
    -2.15836069,
    3.04552813
  ],
  [
    -0.01489406,
    -1.53144838,
    -0.59337229
  ],
  [
    1.06776566,
    -0.48921632,
    -1.2865018
  ]
] | 
	[] | null | null | null | null | null | null | 5.497784 | 2.357884 | null | 
	CO_1203870930220451962869331 | 
	12038709302204519628693318788332402373199997091265093289102341291488568847374287383526320605574953745713631245161005398165714807425239748999985654511290798 | 
	3221818061946478295444357100838062775381809845901880181473777372802663402911499492179388517217401223119181600435822736710739127145731405532128363234348909 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.83223929,
    -0.03903548,
    1.07956576
  ],
  [
    0.63527495,
    -0.25991826,
    -0.22291751
  ],
  [
    -0.46469364,
    0.33971659,
    -0.94963994
  ],
  [
    -1.33419723,
    1.10552509,
    -0.4555281
  ],
  [
    -0.73782844,
    -0.15709822,
    -2.37269845
  ],
  [
    -0.18172944,
    0.4887577,
    1.87689091
  ],
  [
    1.93664261,
    -0.65489015,
    1.90493914
  ],
  [
    1.34987876,
    -0.89678413,
    -0.73345685
  ],
  [
    -1.64019357,
    0.29518418,
    -2.76908399
  ],
  [
    -0.71442512,
    -1.26012363,
    -2.568733
  ],
  [
    0.06439735,
    0.27470462,
    -2.97234131
  ],
  [
    -0.90979235,
    0.79260399,
    1.39652741
  ],
  [
    1.59019133,
    -1.1991438,
    2.68426176
  ],
  [
    2.35439907,
    0.31336841,
    2.42785505
  ],
  [
    2.71640969,
    -1.21148503,
    1.45178076
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_12"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1033529655740908934997248 | 
	10335296557409089349972480536566962486688311744771609477002272000985011958703391974961810551441689638510780286943566836905924382578672577059899121189571384 | 2025-04-16T15:44:35 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.231344 | 
	[
  [
    3.67170494,
    1.21280314,
    -0.20752233
  ],
  [
    0.19002057,
    -0.27497971,
    0.62911347
  ],
  [
    -1.86856953,
    -1.6597463,
    -5.71268621
  ],
  [
    0.87142296,
    1.55890452,
    2.74153514
  ],
  [
    1.42261217,
    -0.39605812,
    2.37007939
  ],
  [
    -0.35352138,
    -0.73985587,
    -1.30717525
  ],
  [
    -3.15960802,
    4.66863604,
    4.31377428
  ],
  [
    0.30659322,
    0.42253689,
    0.13390142
  ],
  [
    -1.12323488,
    1.0845932,
    0.96726712
  ],
  [
    -0.39857464,
    -0.36260647,
    0.29303874
  ],
  [
    0.17861692,
    -0.42371183,
    -1.23065521
  ],
  [
    -0.87086512,
    -0.09505349,
    1.08027636
  ],
  [
    3.58305049,
    -2.4733689,
    0.04593379
  ],
  [
    0.15914306,
    -1.54296509,
    -0.78608215
  ],
  [
    -2.60879076,
    -0.97912801,
    -3.33079855
  ]
] | 
	[] | null | null | null | null | null | null | 7.098446 | 2.777035 | null | 
	CO_1068737324594974958125633 | 
	10687373245949749581256339731127391108651135507225075866192004115966119447763405262696065592555880430777374458560629868887467829169358683686558691342722206 | 
	4624982664247511589732058348023943340629395376646331437469127455196653792058034172657205126318484386072055139483848939384620316893711441399200448528942410 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.67190756,
    0.30648547,
    -0.87234328
  ],
  [
    -0.20352731,
    -0.52231085,
    -0.23133991
  ],
  [
    -0.55583102,
    -0.21720922,
    1.21429475
  ],
  [
    -0.16542286,
    0.80506084,
    1.71763912
  ],
  [
    -1.69920816,
    -1.0844948,
    1.63998328
  ],
  [
    1.34032316,
    1.32558325,
    -0.21369954
  ],
  [
    1.410951,
    0.32073559,
    -2.27970341
  ],
  [
    -0.6796114,
    -1.39002956,
    -0.74094431
  ],
  [
    -2.4283693,
    -0.48834418,
    2.12794
  ],
  [
    -1.21504274,
    -1.66951125,
    2.4522483
  ],
  [
    -2.23768481,
    -1.78074331,
    1.01963929
  ],
  [
    1.09374528,
    1.33208552,
    0.72389314
  ],
  [
    2.21188581,
    -0.28381197,
    -2.3355699
  ],
  [
    1.62645614,
    1.45318917,
    -2.28620408
  ],
  [
    0.68318092,
    0.04596561,
    -2.9224766
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_143"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5274437015125850460590683 | 
	5274437015125850460590683273605977214366544716661348696222688642477207357947738709022073738200366826157790907865121128269602384911361341083315323959417379 | 2025-04-16T18:08:56 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.715596 | 
	[
  [
    2.12285193,
    -1.73701573,
    1.12930662
  ],
  [
    0.00046972,
    -0.69520337,
    0.660717
  ],
  [
    -0.78579803,
    -0.35037747,
    -0.9644287
  ],
  [
    -0.59581024,
    1.37061665,
    -0.46945612
  ],
  [
    0.51151501,
    -0.26909585,
    0.22373829
  ],
  [
    0.17512258,
    1.64184998,
    3.1250008
  ],
  [
    -1.54710536,
    -0.12322507,
    -0.29576486
  ],
  [
    0.12725996,
    0.8938656,
    0.99772999
  ],
  [
    0.17272093,
    -0.31521758,
    -0.63330052
  ],
  [
    -0.26926916,
    -0.13514289,
    0.66825055
  ],
  [
    0.32349319,
    -0.12297059,
    -0.64092422
  ],
  [
    -0.85386686,
    -1.3759151,
    -2.92403311
  ],
  [
    -0.40231996,
    0.11514736,
    -1.05186378
  ],
  [
    0.23297175,
    -0.39083769,
    0.1531698
  ],
  [
    0.78776456,
    1.49352174,
    0.02185824
  ]
] | 
	[] | null | null | null | null | null | null | 3.534398 | 1.513133 | null | 
	CO_1268402037026542732125247 | 
	12684020370265427321252471878124708137250371862962198429642095851201173812489493403691155008191002049854836540084496821084352789001331555503177021071406500 | 
	3800629500531836138229980803817013381628885377792166057670598438112460271141237919422018978692857081976693917915310386174223486548997947293771818772259916 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.15879541,
    1.02345426,
    1.05245077
  ],
  [
    0.59211009,
    -0.17764592,
    0.5361011
  ],
  [
    0.26037766,
    -0.82692797,
    -0.68698068
  ],
  [
    -0.54649382,
    -0.43716348,
    -1.53334351
  ],
  [
    0.85485807,
    -2.17760626,
    -0.93160878
  ],
  [
    -0.27144782,
    2.03381459,
    0.31489303
  ],
  [
    0.29047243,
    1.17387767,
    2.57238148
  ],
  [
    1.01010987,
    -1.01188246,
    1.12785147
  ],
  [
    0.2428068,
    -2.63600122,
    -1.70701493
  ],
  [
    0.93156238,
    -2.86949736,
    -0.08799947
  ],
  [
    1.91182732,
    -2.01372574,
    -1.18648138
  ],
  [
    -0.61712894,
    1.72214909,
    -0.48720015
  ],
  [
    0.85665189,
    0.42358044,
    3.19633371
  ],
  [
    -0.78025223,
    1.20970562,
    2.91441642
  ],
  [
    0.59836772,
    2.13748876,
    2.91641354
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_382"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1090215797332298890029449 | 
	10902157973322988900294498069291090741452201281504512416767002578887366883142559061509999078581296076675878482160607580839853799621428518170596655037392291 | 2025-04-16T15:45:59 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.819404 | 
	[
  [
    -1.10518267,
    -2.49256444,
    -1.00969357
  ],
  [
    0.09461822,
    -1.19867635,
    1.08768549
  ],
  [
    0.83148847,
    -0.59845312,
    -1.11475272
  ],
  [
    -1.39380595,
    1.20985055,
    1.85366422
  ],
  [
    0.15060336,
    1.75938548,
    0.24393123
  ],
  [
    -1.2522166,
    2.30259183,
    2.55410877
  ],
  [
    -3.28916432,
    -0.02561263,
    -4.21748122
  ],
  [
    0.47482065,
    -0.86349223,
    -0.70128061
  ],
  [
    -0.71294048,
    0.27551918,
    0.2291177
  ],
  [
    1.29429428,
    -0.7042052,
    -0.57574867
  ],
  [
    -0.41405583,
    -0.77383023,
    -0.47070416
  ],
  [
    0.5930601,
    -0.34182591,
    -1.23915602
  ],
  [
    4.03412737,
    -0.82451391,
    0.64300449
  ],
  [
    0.23878109,
    0.90366576,
    -0.03518279
  ],
  [
    0.4555723,
    1.37216121,
    2.75248786
  ]
] | 
	[] | null | null | null | null | null | null | 5.348496 | 2.244155 | null | 
	CO_9620783731595405454568667 | 
	962078373159540545456866730858228205955946901856876761285834230701778945793176789418487685872090359921167008245813731753700773201815788696336945448810713 | 
	4241871066960301139787278878923539851990500754241617914528506011486324984626438953971266100977971601618756994125181266594013332934923836985142506931603199 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.70268569,
    1.16009749,
    -0.35061666
  ],
  [
    0.56233473,
    -0.20975394,
    -0.32918238
  ],
  [
    -0.26534655,
    -0.8830823,
    0.65969046
  ],
  [
    -0.78417179,
    -0.1939488,
    1.53390078
  ],
  [
    -0.61155819,
    -2.38499345,
    0.56359931
  ],
  [
    -0.0809288,
    1.91057269,
    0.31819705
  ],
  [
    1.57631306,
    1.71715284,
    -1.36861099
  ],
  [
    1.22157863,
    -0.74662744,
    -0.97737645
  ],
  [
    -1.1861238,
    -2.7415608,
    1.41976666
  ],
  [
    0.25581733,
    -3.00925032,
    0.57679465
  ],
  [
    -1.13858484,
    -2.39792025,
    -0.38991504
  ],
  [
    -0.53545703,
    1.35587893,
    1.10048753
  ],
  [
    2.50267672,
    1.36904899,
    -1.15944722
  ],
  [
    1.47456092,
    2.78707697,
    -1.4622386
  ],
  [
    1.32770207,
    1.20474214,
    -2.49302397
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_203"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1091526388646721790289514 | 
	1091526388646721790289514290018326909257413131510790427978467733269065372551496282723343431246404905646241838627054057414934693670617199883645584355533714 | 2025-04-16T17:33:30 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.935187 | 
	[
  [
    1.07329635,
    3.11661562,
    -1.77766318
  ],
  [
    -0.0090362,
    -0.16958158,
    1.25103934
  ],
  [
    0.47538288,
    -2.04541084,
    -2.26534084
  ],
  [
    -1.04807948,
    3.90341401,
    0.61332711
  ],
  [
    1.72638544,
    0.2419368,
    -0.84606163
  ],
  [
    -3.45171717,
    -2.93919336,
    2.29585661
  ],
  [
    0.70419724,
    1.44704491,
    -2.52909125
  ],
  [
    1.29044974,
    1.27664143,
    -0.69958936
  ],
  [
    -1.34319923,
    0.38828942,
    0.91125358
  ],
  [
    0.18233444,
    0.71340068,
    0.31846187
  ],
  [
    -0.42231133,
    -0.30741911,
    0.14097228
  ],
  [
    0.50086408,
    -3.0109264,
    -0.02094343
  ],
  [
    -0.39977261,
    0.11136356,
    0.65663796
  ],
  [
    -0.52557492,
    -2.28979399,
    -0.08278665
  ],
  [
    1.24678077,
    -0.43638115,
    2.03392759
  ]
] | 
	[] | null | null | null | null | null | null | 5.081748 | 2.384291 | null | 
	CO_1226513233525946200153484 | 
	12265132335259462001534843932083355200368799504955502104180308577122475344826980061165327381391292465743935368282493803635887889199242042593945414195012591 | 
	60631954780240745123085006116004032630037342565481918457822245621742708396396604289164826691734379458634426265486851435779804575477973743245372446410598 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.65503203,
    -0.98452799,
    0.08373042
  ],
  [
    0.71097406,
    0.4195386,
    -0.29662356
  ],
  [
    -0.2132161,
    1.34915984,
    0.18984896
  ],
  [
    -1.31913286,
    0.91959155,
    0.76196394
  ],
  [
    -0.11460106,
    2.76980459,
    -0.1877801
  ],
  [
    -0.40033564,
    -1.36627933,
    0.50349051
  ],
  [
    1.85122346,
    -1.83678078,
    -0.03080227
  ],
  [
    1.59876604,
    0.63109011,
    -0.82895011
  ],
  [
    0.97946795,
    2.89749356,
    -0.55358796
  ],
  [
    -0.42830239,
    3.37206974,
    0.665915
  ],
  [
    -0.70340434,
    3.07712953,
    -1.07734988
  ],
  [
    -1.25304161,
    0.00535449,
    0.97749225
  ],
  [
    2.5880218,
    -1.48659923,
    -0.81424122
  ],
  [
    1.54975752,
    -2.78487827,
    -0.36066396
  ],
  [
    2.2958405,
    -1.79875073,
    0.91603161
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_199"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5300739358900005860313941 | 
	530073935890000586031394111995140435730662272130721238790159793262199098093071657773863203727489330457312733504875837595750670313995241299364038244694112 | 2025-04-16T20:46:51 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.525645 | 
	[
  [
    0.4177459,
    -0.09681781,
    -1.5938194
  ],
  [
    -2.00154001,
    -3.88736718,
    -0.72134756
  ],
  [
    1.51309644,
    3.94433579,
    2.48222384
  ],
  [
    0.0179582,
    -2.96287677,
    -1.84783307
  ],
  [
    1.69860129,
    0.48527317,
    0.609465
  ],
  [
    1.22592863,
    -0.8591292,
    -1.11438378
  ],
  [
    -4.18740072,
    -0.011306,
    0.17368598
  ],
  [
    -0.54709676,
    2.76888688,
    1.89384046
  ],
  [
    -1.24088497,
    1.76805767,
    -1.64129507
  ],
  [
    0.28773798,
    0.39019892,
    0.11410845
  ],
  [
    -1.63593225,
    -2.72537328,
    0.92378583
  ],
  [
    0.01927925,
    1.66444435,
    0.89435556
  ],
  [
    -0.42850581,
    0.12695882,
    -1.280153
  ],
  [
    4.38364225,
    -0.635484,
    0.96718177
  ],
  [
    0.47737058,
    0.03019864,
    0.14018499
  ]
] | 
	[] | null | null | null | null | null | null | 4.899865 | 2.706507 | null | 
	CO_1033091452110974232049658 | 
	10330914521109742320496589442324754241867447253004413442434329472574056496166462766618313681976650514260017826919083097420152867686453020499389565269233536 | 
	4581479313363716085495317087681975139877066993184751316096404998690853569668951866412275251805595244868656800631202158720487336151112046223079587594410978 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    1.15974906,
    0.69637008,
    -0.18429755
  ],
  [
    0.23235895,
    0.66702959,
    0.77547366
  ],
  [
    -0.85172467,
    -0.4167102,
    0.71117426
  ],
  [
    -0.76987523,
    -1.4226943,
    0.07035244
  ],
  [
    -2.02844042,
    0.06638336,
    1.50677885
  ],
  [
    1.29133853,
    -0.30700079,
    -1.0452194
  ],
  [
    1.97366645,
    1.94967403,
    -0.42373886
  ],
  [
    -0.06258204,
    1.5410585,
    1.20962043
  ],
  [
    -2.60578831,
    0.6422963,
    0.85444192
  ],
  [
    -1.71783488,
    0.70645761,
    2.33818477
  ],
  [
    -2.74543976,
    -0.54908936,
    1.92137788
  ],
  [
    0.7181883,
    -1.15056146,
    -0.92800072
  ],
  [
    1.89986789,
    2.33886533,
    -1.42333548
  ],
  [
    2.95786071,
    1.78312704,
    -0.3050652
  ],
  [
    1.54925128,
    2.7242709,
    0.24156821
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_267"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5304669500647371774260881 | 
	5304669500647371774260881354785201902999735963876125841433683872627325045946203449401039335215787266402399633732082315173848496087530612565382365266365650 | 2025-04-16T18:57:04 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.149889 | 
	[
  [
    1.09672097,
    0.12933237,
    -2.14838226
  ],
  [
    0.1308293,
    0.5446473,
    -1.60842329
  ],
  [
    0.12252682,
    -1.06042086,
    0.99667927
  ],
  [
    -0.04828493,
    0.8242943,
    -0.46906498
  ],
  [
    0.26954527,
    -0.21409231,
    0.24280297
  ],
  [
    -0.50125577,
    0.75173636,
    0.25395377
  ],
  [
    -0.62131318,
    -0.64627294,
    -0.16355331
  ],
  [
    -1.18203286,
    -0.02452032,
    2.74735332
  ],
  [
    -0.45113429,
    0.24606626,
    0.27906987
  ],
  [
    0.28308915,
    -0.87348218,
    -1.70086556
  ],
  [
    0.03428615,
    0.88058991,
    0.96915914
  ],
  [
    0.46886397,
    -0.67454054,
    -0.86143967
  ],
  [
    -0.28223613,
    -0.17538867,
    -0.17947443
  ],
  [
    0.32531298,
    -0.08929517,
    -0.52149316
  ],
  [
    0.35508253,
    0.38134649,
    2.16367833
  ]
] | 
	[] | null | null | null | null | null | null | 2.990945 | 1.335537 | null | 
	CO_8887037823162012257862434 | 
	8887037823162012257862434142492570208847902767874588589255704042588892206725857636105434479569605676495474239639699341946903968548740945007631207026187828 | 
	912236375558098266999023165292269442454622151932772662414469040132866127497634391136201390657775999975150023994254809177595320126651875965062119497999068 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.10694833,
    1.34152112,
    0.37650293
  ],
  [
    -0.11502584,
    0.0727149,
    0.92456272
  ],
  [
    0.25413123,
    -1.09868476,
    0.16592931
  ],
  [
    0.76492988,
    -1.1485744,
    -0.96897176
  ],
  [
    0.10904391,
    -2.39980611,
    0.94929953
  ],
  [
    0.46336717,
    1.39563733,
    -0.83803679
  ],
  [
    -0.55686377,
    2.69979603,
    0.80362171
  ],
  [
    -0.42860421,
    -0.2086269,
    1.86320556
  ],
  [
    1.08503363,
    -2.64147422,
    1.44233545
  ],
  [
    -0.08192957,
    -3.2663205,
    0.35319414
  ],
  [
    -0.77561866,
    -2.54459293,
    1.58355628
  ],
  [
    0.69202742,
    0.43973958,
    -1.03454159
  ],
  [
    -1.64809429,
    2.84243066,
    0.75200774
  ],
  [
    -0.08200133,
    3.53586472,
    0.2827483
  ],
  [
    -0.31308296,
    2.78820181,
    1.82409651
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_87"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5301013038873716601097931 | 
	5301013038873716601097931229094361223532063927596636163755800596130050346770849920099806040130424527192060233818655379756084512529963206863423402437458215 | 2025-04-16T18:36:02 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.06357 | 
	[
  [
    -0.87340553,
    -3.76008187,
    1.41770425
  ],
  [
    -1.73148943,
    -0.03463669,
    1.79157099
  ],
  [
    1.49625285,
    -0.0795536,
    -1.22216523
  ],
  [
    0.24087955,
    1.2535059,
    0.91423636
  ],
  [
    -1.38662468,
    -0.3542811,
    -1.65867717
  ],
  [
    -0.11195411,
    4.27780846,
    -0.1859677
  ],
  [
    0.34966732,
    1.58180475,
    0.37497115
  ],
  [
    0.53127251,
    -1.02409125,
    -0.25828484
  ],
  [
    -0.22251156,
    0.10828476,
    -0.25655559
  ],
  [
    0.71224143,
    -0.44592806,
    -0.01172256
  ],
  [
    1.83236411,
    0.29548197,
    1.09042591
  ],
  [
    -0.65942323,
    -0.04481787,
    -1.02081429
  ],
  [
    0.54864298,
    0.09232077,
    -0.528884
  ],
  [
    -0.55444186,
    -0.91243579,
    -0.22431216
  ],
  [
    -0.17147034,
    -0.95338039,
    -0.22152512
  ]
] | 
	[] | null | null | null | null | null | null | 4.283312 | 1.789654 | null | 
	CO_1059411507600195012175838 | 
	10594115076001950121758380134213737197552185566166721899635523261542592527995622238142225183399573452984198940733390885167722702609700788787461081641509900 | 
	7620922496984076023504355327673103270503271062819196834467306522390458586710281602704545971827699914559323586544384769834125390356260879015054807794070175 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.74685542,
    -0.0386471,
    0.93310556
  ],
  [
    0.31850398,
    -0.63758903,
    0.18156382
  ],
  [
    1.11128386,
    0.13694518,
    -0.5591105
  ],
  [
    0.96792847,
    1.43271169,
    -0.69958984
  ],
  [
    2.26784492,
    -0.50451155,
    -1.21048574
  ],
  [
    -1.0680443,
    1.11587691,
    0.9101935
  ],
  [
    -1.66656239,
    -0.98426459,
    1.76391773
  ],
  [
    0.46025291,
    -1.67694694,
    0.38607034
  ],
  [
    2.37515184,
    -0.246265,
    -2.27881226
  ],
  [
    2.05597165,
    -1.57461946,
    -1.13129613
  ],
  [
    3.16448939,
    -0.15868006,
    -0.77936739
  ],
  [
    0.4537127,
    1.71986559,
    0.13156033
  ],
  [
    -1.69390006,
    -0.775307,
    2.8726038
  ],
  [
    -1.3641411,
    -2.01324084,
    1.61553002
  ],
  [
    -2.66620873,
    -0.60125595,
    1.46320025
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_386"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5316039741903352427137763 | 
	5316039741903352427137763924597661363224893742930303912539668715214188725858980578916797699861424313719767530348145781312061440664852870484340141658200458 | 2025-04-16T18:22:48 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.593808 | 
	[
  [
    4.81649328,
    0.26347342,
    -2.79115754
  ],
  [
    -0.11843687,
    0.94012404,
    0.72669479
  ],
  [
    1.05815111,
    2.13585745,
    -1.86676927
  ],
  [
    -1.35337969,
    -2.18235604,
    1.92893237
  ],
  [
    -1.52523158,
    -0.67740077,
    3.75190265
  ],
  [
    -3.29389601,
    1.13689102,
    -0.13102338
  ],
  [
    1.81930253,
    -1.74025553,
    -0.34975598
  ],
  [
    -1.06860662,
    -0.1730866,
    0.11684932
  ],
  [
    1.14371277,
    -1.12345028,
    -2.05561467
  ],
  [
    -1.54085323,
    0.62338902,
    -1.94971596
  ],
  [
    0.78624038,
    1.29256951,
    -0.0791215
  ],
  [
    1.79071995,
    -1.46838435,
    1.21992046
  ],
  [
    -0.44545452,
    1.29370416,
    1.000883
  ],
  [
    0.1518451,
    -0.72630256,
    0.23551814
  ],
  [
    -2.2206066,
    0.40522751,
    0.24245757
  ]
] | 
	[] | null | null | null | null | null | null | 5.573023 | 2.551722 | null | 
	CO_8295792018067167885853812 | 
	8295792018067167885853812511666905983591413212971565594814140527448514165423401171314250006248419508051342734231761601026121441414432020088869296175401323 | 
	23954819708878761360852154617729522849540523448414519692602408159392665039399038782528929416263705404932342827670807465609624895664471237181427699441119 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.94313776,
    0.71218395,
    -0.24243676
  ],
  [
    0.48068501,
    0.49584082,
    -0.30941982
  ],
  [
    1.24368176,
    -0.36612836,
    0.64253955
  ],
  [
    0.67100549,
    -1.13123714,
    1.3720858
  ],
  [
    2.81121041,
    -0.09664587,
    0.65051313
  ],
  [
    -1.69860695,
    -0.11205818,
    0.40491261
  ],
  [
    -1.53086553,
    1.62417383,
    -1.3432206
  ],
  [
    1.17610268,
    1.16187853,
    -0.89527387
  ],
  [
    3.23795984,
    -0.5871627,
    -0.16329705
  ],
  [
    3.40811244,
    -0.41570957,
    1.64915872
  ],
  [
    2.80683725,
    0.96294473,
    0.4979717
  ],
  [
    -1.1913639,
    -0.80343187,
    0.80208883
  ],
  [
    -1.56359745,
    0.8988139,
    -2.25422509
  ],
  [
    -0.9116324,
    2.5236653,
    -1.60193111
  ],
  [
    -2.45607393,
    2.01838663,
    -1.03787096
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_483"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1036213349479166103492027 | 
	10362133494791661034920279782282447895592498830258748660215618228625444557507871661092717001279908505604378224907367482109606884047455415445725025409472332 | 2025-04-16T15:43:48 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.080745 | 
	[
  [
    -1.15364341,
    1.58895211,
    -0.58800414
  ],
  [
    2.02686724,
    -2.23533593,
    0.37138926
  ],
  [
    -0.25802502,
    0.41578057,
    -0.98400353
  ],
  [
    -0.01047033,
    0.1023385,
    1.24615896
  ],
  [
    -0.08491498,
    -1.43497271,
    -0.86561529
  ],
  [
    0.3339066,
    -0.3123502,
    -5.24051209
  ],
  [
    1.06196028,
    0.4725238,
    -4.05137915
  ],
  [
    -1.09368379,
    0.88614414,
    0.56169159
  ],
  [
    0.74532768,
    0.50009234,
    0.74306337
  ],
  [
    -0.24218775,
    -0.01457461,
    -0.15182874
  ],
  [
    -0.19448539,
    0.46051742,
    1.30951054
  ],
  [
    -0.4076891,
    0.41848038,
    4.48333845
  ],
  [
    0.17141824,
    -1.20173715,
    2.55593768
  ],
  [
    -0.18869208,
    0.00920984,
    0.21450853
  ],
  [
    -0.70568817,
    0.34493149,
    0.39574457
  ]
] | 
	[] | null | null | null | null | null | null | 5.26042 | 2.098492 | null | 
	CO_3750409622758772395871353 | 
	3750409622758772395871353429602319301632873256344782827365577405639567186287129526996828405394643531423567955009729372432314393110809523210394644443987978 | 
	991157992286316061469211412254202823133843751459240883449033756007124846701826381225283279589280378910870495728252249942647670575046587097077955476074029 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.13543076,
    0.25736036,
    -1.00467729
  ],
  [
    0.34629207,
    -0.61701767,
    0.00404773
  ],
  [
    0.17529279,
    -0.18906442,
    1.36561261
  ],
  [
    -0.31831212,
    0.94247002,
    1.57406203
  ],
  [
    0.64903086,
    -1.07658131,
    2.44619244
  ],
  [
    -0.35191006,
    1.47180333,
    -0.76773226
  ],
  [
    0.30460657,
    -0.14191187,
    -2.40178683
  ],
  [
    0.9622501,
    -1.54843012,
    -0.27326189
  ],
  [
    1.71995995,
    -0.93346289,
    2.54387118
  ],
  [
    0.61462852,
    -2.13909516,
    2.1274573
  ],
  [
    0.0330499,
    -1.00257907,
    3.31878301
  ],
  [
    -0.35213185,
    1.55477269,
    0.15503822
  ],
  [
    0.13451426,
    0.63768257,
    -3.3293424
  ],
  [
    -0.32693628,
    -1.01187225,
    -2.6736386
  ],
  [
    1.35588309,
    -0.53578507,
    -2.61117526
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_86"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1092542898603531419354870 | 
	10925428986035314193548709817108395138779283679904780355324528495040432345292487481912480900597803170043327052863236087478478453794662209734468592934878029 | 2025-04-16T19:02:01 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.597841 | 
	[
  [
    -1.54028528,
    1.22807723,
    0.10631922
  ],
  [
    0.81985348,
    -1.79210398,
    1.38656271
  ],
  [
    -0.08179917,
    -1.70306548,
    0.56307863
  ],
  [
    -2.79820684,
    -0.42781395,
    -2.70273844
  ],
  [
    1.83117168,
    2.04008337,
    -0.28436787
  ],
  [
    -0.42767493,
    -1.44029572,
    -0.17010028
  ],
  [
    -2.72693051,
    0.98288314,
    3.54957021
  ],
  [
    2.32476645,
    4.20905351,
    -0.64963896
  ],
  [
    -1.30571545,
    -1.05849144,
    -1.23726432
  ],
  [
    -0.69335954,
    -0.28359305,
    0.21914873
  ],
  [
    -0.39091423,
    0.11123994,
    0.13188266
  ],
  [
    1.3562087,
    -1.08679503,
    2.2388003
  ],
  [
    0.64370533,
    -0.15689977,
    -0.89986792
  ],
  [
    1.57429127,
    -0.39269946,
    -0.12837672
  ],
  [
    1.41488905,
    -0.22957932,
    -2.12300796
  ]
] | 
	[] | null | null | null | null | null | null | 4.852082 | 2.348707 | null | 
	CO_7795678822884802507590184 | 
	7795678822884802507590184110707896847190571831509147899124541647585986943152663030046035193747431802096451065002851729241386436518402243309048575414350773 | 
	3978081851120530340930341274026060473886206285208700559439543746786383273059809516375130588823726831659376822245126807524040226586824869978907570496675562 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    1.03964268,
    -0.08433564,
    1.0780503
  ],
  [
    0.32663599,
    0.80715513,
    0.172417
  ],
  [
    -0.66370935,
    0.48783574,
    -0.66763005
  ],
  [
    -1.20874346,
    -0.68958241,
    -0.50754936
  ],
  [
    -1.05478067,
    1.23960642,
    -1.84942855
  ],
  [
    0.53480783,
    -1.15349318,
    1.43147611
  ],
  [
    2.25081026,
    0.43207651,
    1.79309738
  ],
  [
    0.72764645,
    1.68529552,
    -0.07684365
  ],
  [
    -1.63633923,
    0.65360088,
    -2.49825516
  ],
  [
    -0.10617851,
    1.55414065,
    -2.38972694
  ],
  [
    -1.5395294,
    2.1992139,
    -1.61571123
  ],
  [
    -0.92343924,
    -1.07372762,
    0.30603353
  ],
  [
    2.13457197,
    1.53410539,
    1.96344662
  ],
  [
    3.15988372,
    0.09034929,
    1.36301484
  ],
  [
    1.96891691,
    0.13728049,
    2.92910011
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_398"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1092897122718044164795085 | 
	10928971227180441647950857421006522958803921038416701596682828942162908080886275226095545477931144137801593182186460878589242148804760081561780490431920302 | 2025-04-16T18:26:36 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.180357 | 
	[
  [
    1.45840906,
    -0.21707416,
    0.12961561
  ],
  [
    -1.62732239,
    -0.45377929,
    -2.379352
  ],
  [
    -1.20342658,
    -0.23941292,
    1.37221304
  ],
  [
    0.11157918,
    -0.62444502,
    -1.42528125
  ],
  [
    3.47910647,
    -0.73365891,
    -0.00507819
  ],
  [
    1.46100245,
    0.12045665,
    3.35009253
  ],
  [
    1.25835503,
    0.31109697,
    -0.0318118
  ],
  [
    0.13472726,
    -0.58158689,
    -0.58781402
  ],
  [
    -1.98173989,
    1.20905226,
    -0.64422966
  ],
  [
    0.18946,
    0.75990416,
    0.04700744
  ],
  [
    -1.04152496,
    -0.39489773,
    0.25725205
  ],
  [
    -1.39698192,
    0.73890231,
    -0.79551675
  ],
  [
    -0.4219752,
    -0.13684209,
    -0.53415334
  ],
  [
    -0.43202582,
    -0.19218971,
    -0.39973205
  ],
  [
    0.01235733,
    0.43447436,
    1.6467884
  ]
] | 
	[] | null | null | null | null | null | null | 3.656796 | 1.751262 | null | 
	CO_3199687016651677222515069 | 
	3199687016651677222515069014414437245179724063468762192936978910912234084116460068711707672790303075203994771754637953810591969894167735516488742199984214 | 
	13094072008344963350712252342873733391648381457332504894691994132783112991346338947811466811323299007306134159039037599059663417786456016754868379374898201 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    1.1481851,
    0.04621072,
    0.75778844
  ],
  [
    0.60446383,
    -0.0910469,
    -0.46212592
  ],
  [
    -0.77307355,
    0.28278164,
    -0.63187779
  ],
  [
    -1.37097744,
    0.96589873,
    0.28687715
  ],
  [
    -1.61255168,
    -0.30308891,
    -1.77846837
  ],
  [
    0.59043743,
    0.85469474,
    1.57544902
  ],
  [
    2.37649225,
    -0.70901705,
    1.12262743
  ],
  [
    1.12584355,
    -0.66731787,
    -1.20784119
  ],
  [
    -2.26801979,
    0.47019425,
    -2.03836791
  ],
  [
    -2.06195269,
    -1.32038959,
    -1.59517355
  ],
  [
    -0.8175163,
    -0.3574735,
    -2.59826183
  ],
  [
    -0.33960863,
    1.02467368,
    1.21538931
  ],
  [
    3.28320565,
    -0.40088968,
    0.55003166
  ],
  [
    2.33812591,
    -1.80870996,
    1.12447598
  ],
  [
    2.72137202,
    -0.45452849,
    2.09976816
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_163"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5337731064534552436139375 | 
	5337731064534552436139375308584689242767405209147194629390434923292252213036009285264790017732854128397629199941830918492436405017863929476849399523458359 | 2025-04-16T18:57:59 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.935005 | 
	[
  [
    0.46856983,
    -0.36377901,
    0.13092354
  ],
  [
    -0.34178903,
    -0.55140043,
    1.85844
  ],
  [
    0.77007882,
    1.32268316,
    0.93344739
  ],
  [
    -0.77358179,
    -0.14337696,
    -0.99239737
  ],
  [
    1.64449712,
    0.88164895,
    -2.98725964
  ],
  [
    -1.91434513,
    0.53137895,
    -0.57108813
  ],
  [
    0.28338708,
    -0.44225206,
    -1.73027384
  ],
  [
    -0.23702525,
    0.07659739,
    -0.52337681
  ],
  [
    0.07170206,
    1.46132546,
    0.78838853
  ],
  [
    0.24674762,
    0.50163928,
    0.28020987
  ],
  [
    -2.52363341,
    -3.29212951,
    1.2565136
  ],
  [
    2.26606251,
    -0.49079184,
    0.20208548
  ],
  [
    0.16840018,
    -0.58019632,
    0.66669383
  ],
  [
    -0.38684939,
    0.42520616,
    0.35457722
  ],
  [
    0.25777877,
    0.66344679,
    0.33311632
  ]
] | 
	[] | null | null | null | null | null | null | 4.334244 | 1.661476 | null | 
	CO_1166644769449819212918862 | 
	11666447694498192129188620247620010610543389864739596558188061339494058808162689948330681871499926999567939185061133867930119574697144985386215664555875899 | 
	9903280391882717494119293231524546746372257657941127091069494923173201524183071149787288111117837620276985694991341349201312140625902399383880837323674085 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.99976964,
    0.61677956,
    -0.26972127
  ],
  [
    -0.18733134,
    0.36862825,
    0.81118514
  ],
  [
    1.16818753,
    -0.188244,
    0.78546877
  ],
  [
    1.92262532,
    -0.16497005,
    -0.20179781
  ],
  [
    1.81281704,
    -0.7410524,
    2.08427522
  ],
  [
    -0.45642973,
    0.48839016,
    -1.48716391
  ],
  [
    -2.47369008,
    0.92201065,
    -0.35443079
  ],
  [
    -0.58806527,
    0.41572677,
    1.84972551
  ],
  [
    2.00444029,
    -0.21346614,
    2.99246694
  ],
  [
    2.74375152,
    -1.20392761,
    1.68950787
  ],
  [
    1.31649347,
    -1.57482702,
    2.37384932
  ],
  [
    0.47436733,
    0.32765268,
    -1.34960508
  ],
  [
    -3.19170001,
    0.17261795,
    -0.007599
  ],
  [
    -2.59376409,
    0.86738412,
    -1.46863505
  ],
  [
    -2.85099111,
    1.88470886,
    -0.01227846
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_213"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1095487840773110156970585 | 
	10954878407731101569705854667627514833813696304519971659335597413742678389041069754206342353429062140471781812984848172369475632422820328263169270317604776 | 2025-04-16T16:01:29 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.929318 | 
	[
  [
    -0.31493288,
    0.85959454,
    -0.73922667
  ],
  [
    0.42543536,
    0.5204736,
    0.40471017
  ],
  [
    0.73225185,
    0.04241549,
    -0.18427232
  ],
  [
    0.49569245,
    -0.02353279,
    1.16388787
  ],
  [
    -1.20803919,
    4.22558637,
    -2.42845945
  ],
  [
    0.35844815,
    -1.10643433,
    0.92391114
  ],
  [
    -1.69334922,
    1.50988488,
    -2.36327961
  ],
  [
    -0.64569427,
    -0.78568516,
    -1.61542205
  ],
  [
    1.52377846,
    -3.21189039,
    0.88612867
  ],
  [
    0.57076193,
    -0.36291565,
    1.2915016
  ],
  [
    -0.74141909,
    -0.19074317,
    0.84557147
  ],
  [
    -0.90438548,
    -0.12120157,
    0.03896193
  ],
  [
    -0.28382108,
    -1.08919606,
    0.29818012
  ],
  [
    -0.06343383,
    0.41541757,
    1.13547795
  ],
  [
    1.74870683,
    -0.68177332,
    0.34232917
  ]
] | 
	[] | null | null | null | null | null | null | 5.021191 | 1.808863 | null | 
	CO_8492405833359574813204356 | 
	8492405833359574813204356386991665666405161362236604371988081059478779985339293954001011360556336210702232416331311064705899043994758588705816229877923475 | 
	1065699667177362181873128739444005316871955435782361081495166722527741303121649991094280757473261053097535356862532480763825736303834497087454922860992569 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.73497625,
    0.72453387,
    -0.70384409
  ],
  [
    -0.25636238,
    -0.25788665,
    -0.33980358
  ],
  [
    -0.52616632,
    -0.58406191,
    0.95859495
  ],
  [
    0.22460592,
    -0.02038687,
    1.88023324
  ],
  [
    -1.52695041,
    -1.67568378,
    1.31871324
  ],
  [
    1.31081881,
    1.52708183,
    0.07062642
  ],
  [
    0.8425434,
    0.97724617,
    -2.16898868
  ],
  [
    -0.98712421,
    -0.56795517,
    -1.03363791
  ],
  [
    -0.94814601,
    -2.48390572,
    1.54707473
  ],
  [
    -2.17782708,
    -1.77675917,
    0.3780819
  ],
  [
    -2.0770115,
    -1.27971187,
    2.15901391
  ],
  [
    0.90633059,
    0.62261701,
    1.41293607
  ],
  [
    0.64299395,
    0.17418166,
    -2.88417108
  ],
  [
    1.72552242,
    1.43421193,
    -2.68377531
  ],
  [
    -0.11812731,
    1.64813158,
    -2.40165259
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_84"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1038288221964364101187619 | 
	1038288221964364101187619142296064769886520570782353376839673841583647753055179106720521612793376768695302001277029358784469183301815756673024698789198185 | 2025-04-16T18:30:32 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.930193 | 
	[
  [
    0.33765449,
    -1.91667515,
    -0.90041231
  ],
  [
    0.06283713,
    1.36450244,
    1.55990729
  ],
  [
    -1.72143529,
    -2.39923462,
    0.73932712
  ],
  [
    0.82867842,
    2.72369989,
    -2.20877408
  ],
  [
    2.97971956,
    2.49683612,
    -1.73779111
  ],
  [
    0.27792313,
    2.02684374,
    -0.04482545
  ],
  [
    -0.27454532,
    1.36367539,
    0.10987902
  ],
  [
    0.15398529,
    -0.35650552,
    0.45463585
  ],
  [
    0.66486637,
    0.12315987,
    0.19243621
  ],
  [
    -3.97610193,
    -2.54188394,
    0.71865324
  ],
  [
    1.16786953,
    -0.38209076,
    0.16647195
  ],
  [
    -0.74974983,
    -1.59243331,
    1.05474462
  ],
  [
    -0.03997997,
    0.00463369,
    -0.14416315
  ],
  [
    -0.36856248,
    0.09914466,
    -0.4125598
  ],
  [
    0.65684091,
    -1.0136725,
    0.45247062
  ]
] | 
	[] | null | null | null | null | null | null | 4.773575 | 1.995543 | null | 
	CO_1236968920693260186158917 | 
	1236968920693260186158917253785057717868964977336488013231912912973273646125741684370427707647893788269859534329405193670619151901764307195013473532532774 | 
	132993396672448159016916257399926256571649412597756285397032529847936443677689466956142652211650326594587236001967258965761660074272532000992956897187282 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.14257206,
    0.67204948,
    1.22931573
  ],
  [
    0.07830925,
    -0.52746884,
    0.53675902
  ],
  [
    0.4692389,
    -0.50636704,
    -0.82587762
  ],
  [
    0.29989903,
    0.48019851,
    -1.50903983
  ],
  [
    0.74988294,
    -1.86601068,
    -1.39605552
  ],
  [
    -0.04216941,
    1.84639084,
    0.65714695
  ],
  [
    -0.40720708,
    0.604116,
    2.70731318
  ],
  [
    -0.04483628,
    -1.4788011,
    1.04247543
  ],
  [
    0.9125379,
    -1.81230711,
    -2.4936378
  ],
  [
    -0.01537064,
    -2.51260063,
    -1.34020991
  ],
  [
    1.51986787,
    -2.36058905,
    -0.82637267
  ],
  [
    0.28267099,
    1.91114293,
    -0.31629787
  ],
  [
    -1.39179722,
    0.17956427,
    2.98219351
  ],
  [
    -0.26217294,
    1.57260762,
    3.23736107
  ],
  [
    0.36765484,
    -0.00044858,
    3.14049979
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_359"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1037976088061303319332100 | 
	10379760880613033193321001558793330003253632952217663088855619592826615181296611330287641544290233335746452620113121073884039182562521396138611329548086347 | 2025-04-16T17:26:47 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.19058 | 
	[
  [
    -2.39207815,
    1.75304391,
    -1.2987185
  ],
  [
    0.26756173,
    -0.41032139,
    1.25639677
  ],
  [
    -0.64904831,
    -1.31002238,
    -2.02007702
  ],
  [
    0.86015696,
    -0.21186367,
    1.62414597
  ],
  [
    0.36046061,
    -0.80959852,
    -0.2487903
  ],
  [
    2.30796179,
    -0.07961016,
    1.66363249
  ],
  [
    -0.42001361,
    -2.91293135,
    2.21229948
  ],
  [
    0.10124224,
    0.31667686,
    -0.34069366
  ],
  [
    -0.72145882,
    -0.06493053,
    -0.15323374
  ],
  [
    -0.53282081,
    0.20973642,
    -0.00771406
  ],
  [
    0.18592666,
    1.44131969,
    0.36728091
  ],
  [
    -0.76183475,
    -0.54354768,
    -0.46936714
  ],
  [
    -0.8022385,
    1.3859967,
    0.44233547
  ],
  [
    1.01068474,
    0.12532391,
    -3.15434593
  ],
  [
    1.18549822,
    1.11072817,
    0.12684925
  ]
] | 
	[] | null | null | null | null | null | null | 3.681827 | 1.821253 | null | 
	CO_5697506539254652214245017 | 
	5697506539254652214245017871664373084675425719079256946961082345990270345257042342502158055038725268072112980160405495199347686375443640358765659472547791 | 
	5695434924623123733640501684876358988545835843584308655947616397548969546134869142253202570216600086343496244414759192353883642574099720081088474924270384 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.92571356,
    0.98271686,
    -0.0083128
  ],
  [
    -0.28278745,
    0.50164528,
    -0.53685579
  ],
  [
    -0.8230666,
    -0.61761835,
    0.17958072
  ],
  [
    -0.20850812,
    -1.26950467,
    1.04758917
  ],
  [
    -2.12470258,
    -1.25059696,
    -0.27075304
  ],
  [
    1.4782078,
    0.40908965,
    0.97986961
  ],
  [
    1.55804953,
    2.29770443,
    -0.45681555
  ],
  [
    -0.89704918,
    0.99385419,
    -1.28575121
  ],
  [
    -2.5794267,
    -0.58736055,
    -1.01390569
  ],
  [
    -2.7076768,
    -1.42424868,
    0.64760363
  ],
  [
    -1.99070674,
    -2.32083083,
    -0.69997123
  ],
  [
    0.93654551,
    -0.42358455,
    1.28163386
  ],
  [
    0.89605409,
    3.11491835,
    -0.33255754
  ],
  [
    1.6843607,
    2.07655901,
    -1.45501839
  ],
  [
    2.4421438,
    2.21775905,
    0.1525102
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_49"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1037935557611238947385895 | 
	10379355576112389473858957426755715041916609643091352880430459457968460620854100511115532633765631159762383785908072898463898681313231189656955723787519421 | 2025-04-16T15:44:05 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.916729 | 
	[
  [
    3.62466901,
    -1.36141993,
    -1.02655735
  ],
  [
    -0.58642693,
    0.38798767,
    0.37131952
  ],
  [
    -0.46543623,
    1.76413198,
    1.12444621
  ],
  [
    2.15405589,
    -2.28323924,
    -0.356565
  ],
  [
    0.90850944,
    0.04664144,
    -0.51056346
  ],
  [
    -0.19668943,
    -0.25845891,
    2.0311452
  ],
  [
    1.22982891,
    -1.45502522,
    0.35954086
  ],
  [
    -1.03919336,
    0.99918216,
    0.33207917
  ],
  [
    0.05425742,
    0.37407077,
    0.38620949
  ],
  [
    -1.25972739,
    -0.46500134,
    -0.88579172
  ],
  [
    -0.26797264,
    -0.40766201,
    0.3774658
  ],
  [
    -2.1521003,
    1.5032077,
    -1.45705545
  ],
  [
    0.67718902,
    0.7397337,
    -0.0447842
  ],
  [
    -0.96576066,
    2.02760265,
    0.62385176
  ],
  [
    -1.71520276,
    -1.61175143,
    -1.32474083
  ]
] | 
	[] | null | null | null | null | null | null | 4.005685 | 1.895024 | null | 
	CO_8156334041984381978107290 | 
	8156334041984381978107290187250182839481926998483031184236054429525744130305940596824536155451076941330942344380476982926231112261114366986609987785026586 | 
	9713401917023507599841870306645906587560564707284914271901201736422473683552839613380408785961425856975926628739560398209089432639853461032306159867519651 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.33259106,
    0.29416295,
    -0.99671933
  ],
  [
    -0.54958818,
    0.47872252,
    0.32474947
  ],
  [
    0.23117434,
    -0.03550586,
    1.40492288
  ],
  [
    0.97531376,
    -0.97610862,
    1.25220525
  ],
  [
    0.16738184,
    0.73858708,
    2.7601974
  ],
  [
    0.70504321,
    -0.52061066,
    -1.46856423
  ],
  [
    -0.95314511,
    1.11607104,
    -2.0621858
  ],
  [
    -1.2438962,
    1.24772426,
    0.55922893
  ],
  [
    -0.61813455,
    1.50092427,
    2.65380785
  ],
  [
    1.18154021,
    1.18052968,
    3.11948593
  ],
  [
    -0.10237889,
    0.03978831,
    3.55520065
  ],
  [
    1.24456023,
    -1.00058613,
    -0.64945051
  ],
  [
    -0.2684223,
    1.39702969,
    -2.85690412
  ],
  [
    -1.58815891,
    1.8228671,
    -1.62511723
  ],
  [
    -1.59249608,
    0.46726375,
    -2.57685243
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_17"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1037928089768487244397653 | 
	1037928089768487244397653294571987544753162667303615214527325631835921923318523157850192226201624160872474306036955030342176752382428325279926044345807619 | 2025-04-16T16:29:35 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.775467 | 
	[
  [
    -1.72093164,
    1.18756436,
    1.77870438
  ],
  [
    0.60541714,
    3.2783678,
    2.23190755
  ],
  [
    -1.45347647,
    -1.20014808,
    1.18066023
  ],
  [
    1.56140194,
    -0.88014908,
    -1.51664536
  ],
  [
    0.09652103,
    -1.2387443,
    -2.24288233
  ],
  [
    -4.34964198,
    -1.95224403,
    -0.89646359
  ],
  [
    1.78567502,
    -0.39569682,
    -0.30909702
  ],
  [
    -0.06357668,
    -1.30853632,
    -1.35349977
  ],
  [
    0.82026196,
    -0.20792504,
    0.47655487
  ],
  [
    -1.21566051,
    0.98577705,
    2.27088717
  ],
  [
    0.94157344,
    1.2908989,
    -0.82357982
  ],
  [
    4.06914205,
    0.47227315,
    -0.51639054
  ],
  [
    -0.22106382,
    1.13456101,
    0.26019077
  ],
  [
    -0.0137258,
    -1.11076771,
    0.7319285
  ],
  [
    -0.84191567,
    -0.05523088,
    -1.27227504
  ]
] | 
	[] | null | null | null | null | null | null | 4.851215 | 2.412026 | null | 
	CO_7275540005522450881723799 | 
	7275540005522450881723799167933328213323817478686890531530909464769826066436099935565320465137061636178570341083969073460989799777080681680511835033676594 | 
	6229334550621205273259488689596302312774487570615773591175622693191271071644218127183397198821326615127037496083995174916516871201631721616121114168276539 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.97702076,
    -0.28906857,
    0.06173295
  ],
  [
    -0.14925106,
    0.63675929,
    0.58555249
  ],
  [
    1.26506207,
    0.78208454,
    0.29227633
  ],
  [
    1.74015595,
    0.03358058,
    -0.54689064
  ],
  [
    2.11175197,
    1.70269775,
    1.12733068
  ],
  [
    -0.6422993,
    -1.27362464,
    -0.69161742
  ],
  [
    -2.45511063,
    -0.21819554,
    0.48603231
  ],
  [
    -0.50473597,
    1.41312081,
    1.38084059
  ],
  [
    2.99787389,
    1.15314883,
    1.40029409
  ],
  [
    1.600963,
    2.20112282,
    1.87720964
  ],
  [
    2.35482928,
    2.43822272,
    0.39297957
  ],
  [
    0.22258601,
    -1.44649928,
    -0.93071158
  ],
  [
    -2.64282142,
    0.71413064,
    0.97964932
  ],
  [
    -2.72100018,
    -0.96920768,
    1.20930607
  ],
  [
    -3.11831634,
    -0.36858279,
    -0.33568514
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_264"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1094531650115516736910798 | 
	10945316501155167369107989659759929257447324089832060622193191777435137682482411948845263057289864301895201633518128338676674579480976649602132118080642921 | 2025-04-16T19:05:56 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.675309 | 
	[
  [
    0.2356269,
    2.02381933,
    -0.89236374
  ],
  [
    4.54840286,
    1.495494,
    0.41811241
  ],
  [
    -1.29849889,
    0.89866209,
    0.49286925
  ],
  [
    -1.18843101,
    -1.05835558,
    0.03046412
  ],
  [
    -2.47659634,
    -3.19477299,
    1.22092442
  ],
  [
    -1.2003111,
    -3.18570698,
    0.85114181
  ],
  [
    -1.25966657,
    2.86916693,
    -3.12562431
  ],
  [
    -0.26347953,
    -2.40225707,
    -0.50059498
  ],
  [
    -0.07010176,
    0.2317082,
    -1.21628965
  ],
  [
    1.40798898,
    2.12426904,
    0.47868018
  ],
  [
    1.10997971,
    0.21034556,
    -0.42413485
  ],
  [
    0.23371841,
    1.3285343,
    -0.78899073
  ],
  [
    -0.87348084,
    -0.33479823,
    0.83416164
  ],
  [
    -0.11575027,
    -1.45488094,
    -0.30080202
  ],
  [
    1.21059944,
    0.44877236,
    2.92244644
  ]
] | 
	[] | null | null | null | null | null | null | 4.806172 | 2.496213 | null | 
	CO_6665432771100449411705282 | 
	6665432771100449411705282701251463896259434905951578203822132373691592207863759058512248770393351050984623608661070257135949036015645646431654879366698789 | 
	12835794502064014211696531015182990099594115611618056920252305304929911757273866432226147995540747237459330570729906652268620312498757127618394479769797198 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    1.27776113,
    -0.3657749,
    0.18017231
  ],
  [
    0.49777419,
    0.83690442,
    0.0411589
  ],
  [
    -0.89040835,
    0.82351747,
    0.13906495
  ],
  [
    -1.51693631,
    -0.20672427,
    0.43283831
  ],
  [
    -1.6047353,
    2.19304246,
    0.00218666
  ],
  [
    0.65722663,
    -1.47666996,
    0.31667006
  ],
  [
    2.80655625,
    -0.71050945,
    0.24094645
  ],
  [
    0.95009174,
    1.93663908,
    0.10382446
  ],
  [
    -2.05972196,
    2.30069303,
    -0.96769217
  ],
  [
    -0.95908653,
    2.9647053,
    0.2578829
  ],
  [
    -2.53133595,
    2.14304524,
    0.68239088
  ],
  [
    -0.32341087,
    -1.44060852,
    0.6042342
  ],
  [
    3.50603835,
    -0.08832425,
    -0.42151989
  ],
  [
    2.97018495,
    -1.73663338,
    0.01468533
  ],
  [
    2.97081386,
    -0.53862408,
    1.24579249
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_396"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5371394934132567446642318 | 
	5371394934132567446642318470950718634791669591340834973365248383451928833790352317706943110093751665708436266996569433937375052199363733733023126355084081 | 2025-04-16T21:09:01 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.072554 | 
	[
  [
    -1.77171403,
    2.29927283,
    2.14788818
  ],
  [
    0.12025806,
    -0.25573307,
    1.05558007
  ],
  [
    -2.24433398,
    -0.60318166,
    -3.66896909
  ],
  [
    -0.0705478,
    0.76101825,
    -0.64372272
  ],
  [
    0.249353,
    0.4948605,
    1.03355681
  ],
  [
    1.43877092,
    -2.33857689,
    -2.11895281
  ],
  [
    0.70241623,
    -1.52279044,
    -1.15158027
  ],
  [
    0.02855955,
    0.08526808,
    0.03559366
  ],
  [
    0.28828262,
    -0.01956119,
    0.46882873
  ],
  [
    0.25502166,
    0.26046188,
    0.90291437
  ],
  [
    0.17670662,
    -0.5748906,
    0.51576662
  ],
  [
    -0.03742663,
    1.15801197,
    0.42538955
  ],
  [
    -0.87058161,
    0.1595293,
    0.90530973
  ],
  [
    -0.00930864,
    -0.28689041,
    0.66134185
  ],
  [
    1.74454404,
    0.38320144,
    -0.56894468
  ]
] | 
	[] | null | null | null | null | null | null | 4.343063 | 1.615375 | null | 
	CO_3566924312070391333370510 | 
	3566924312070391333370510307695023058019668097932059572215473373660501540583147508571914148338956157857230447166852832739018396735770806976147957727768685 | 
	8987409463286320033942593910091546634299787257548617785705921519901054918800646325105065027856896487809523886750003089713438976125509489384823450772782067 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.59828799,
    0.65918397,
    -0.6255001
  ],
  [
    -0.3114466,
    0.53616184,
    0.73627531
  ],
  [
    0.79924335,
    -0.28706127,
    1.20882497
  ],
  [
    1.42718595,
    -1.03439364,
    0.36909966
  ],
  [
    1.05712853,
    -0.46957787,
    2.60313328
  ],
  [
    0.23743624,
    0.20191051,
    -1.4477351
  ],
  [
    -1.83141263,
    1.49242296,
    -1.18880024
  ],
  [
    -0.99397245,
    0.9725887,
    1.47762592
  ],
  [
    0.12268904,
    -0.30239297,
    3.16490096
  ],
  [
    1.8187978,
    0.30367093,
    2.77459774
  ],
  [
    1.51840772,
    -1.44738723,
    2.70436648
  ],
  [
    0.86398217,
    -0.59758554,
    -0.85570558
  ],
  [
    -1.70976256,
    1.20491026,
    -2.2941074
  ],
  [
    -1.65924826,
    2.59631793,
    -1.24518243
  ],
  [
    -2.88600574,
    1.22089483,
    -0.7601837
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_437"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1041449369000222010913143 | 
	10414493690002220109131439233750388895143310490272133743998916962364145577440588902136704575727448417975254351865472099587378771561832597069748852220223081 | 2025-04-16T18:33:38 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.957807 | 
	[
  [
    1.92231128,
    0.07342576,
    -0.95991527
  ],
  [
    2.78462381,
    0.49001051,
    0.9152545
  ],
  [
    -2.36195039,
    -1.65963058,
    1.57121171
  ],
  [
    -2.0086619,
    -1.18620898,
    4.56884872
  ],
  [
    -0.21558494,
    1.97202828,
    1.6218573
  ],
  [
    -2.08262313,
    0.24006315,
    -1.80819887
  ],
  [
    -1.95500918,
    -0.64012907,
    2.54965261
  ],
  [
    -0.06597117,
    -0.08434937,
    0.03254446
  ],
  [
    1.03434635,
    -1.26709146,
    -1.40201796
  ],
  [
    -0.49023462,
    0.16197931,
    -0.73790792
  ],
  [
    -0.34735162,
    -0.54314239,
    0.18127567
  ],
  [
    1.8194293,
    1.70998799,
    -4.7648403
  ],
  [
    1.03715883,
    0.34233179,
    0.33368964
  ],
  [
    0.65824823,
    0.87832188,
    -1.63889688
  ],
  [
    0.27126915,
    -0.48759682,
    -0.46255741
  ]
] | 
	[] | null | null | null | null | null | null | 5.379413 | 2.3467 | null | 
	CO_1482726294260771811962463 | 
	148272629426077181196246315652532486448639601171204137291287540997752490898240354056050618034376213980376935554649947611800659333681775949694575276138753 | 
	10414005759988138819686140527929517335514518557707641925143803498244557709293145884113527833162242372202349547991263256557063385466053234465234901525389890 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    1.02945629,
    0.36840265,
    -0.58591597
  ],
  [
    0.65879905,
    0.32237041,
    0.777193
  ],
  [
    -0.59971784,
    0.08346173,
    1.12895657
  ],
  [
    -1.60621529,
    -0.08618636,
    0.27400087
  ],
  [
    -1.0086753,
    -0.4122702,
    2.50476517
  ],
  [
    0.1878337,
    0.56321694,
    -1.44520273
  ],
  [
    2.46006498,
    0.11743479,
    -1.14719711
  ],
  [
    1.43742169,
    0.33831139,
    1.5546351
  ],
  [
    -1.64884689,
    0.37121918,
    3.14980094
  ],
  [
    -0.15436692,
    -0.70397912,
    3.18885651
  ],
  [
    -1.6652744,
    -1.25850987,
    2.30507507
  ],
  [
    -1.3754297,
    0.20457014,
    -0.55016275
  ],
  [
    3.18429927,
    0.31169725,
    -0.37271327
  ],
  [
    2.45905575,
    0.73230872,
    -2.00211444
  ],
  [
    2.45659203,
    -0.95318574,
    -1.35862063
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_497"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5486934755181608506175738 | 
	5486934755181608506175738310952213101527554969752101549037253004206564764107196069848257058701835162579666190167212272119326803615120755945509244316900143 | 2025-04-16T15:43:19 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.748366 | 
	[
  [
    -0.05801811,
    0.04802758,
    0.83864977
  ],
  [
    -1.96390469,
    -0.69271989,
    1.69173912
  ],
  [
    0.34153871,
    -0.6210316,
    0.85528166
  ],
  [
    2.22448012,
    1.55859129,
    -1.75250595
  ],
  [
    0.52128645,
    -0.80839768,
    -3.15329549
  ],
  [
    0.75963965,
    -0.64424217,
    -2.89569317
  ],
  [
    2.20848479,
    0.85998315,
    1.3986088
  ],
  [
    -0.67427912,
    0.42246138,
    0.48663259
  ],
  [
    0.28675236,
    0.95320903,
    -0.20738294
  ],
  [
    -0.06345716,
    0.47680988,
    0.60868549
  ],
  [
    -1.00432795,
    -0.81536791,
    2.2178196
  ],
  [
    -1.0192344,
    -0.66954262,
    0.97822242
  ],
  [
    -1.22302884,
    0.81897437,
    -0.54555228
  ],
  [
    0.2083131,
    -0.53321398,
    0.58292967
  ],
  [
    -0.5442449,
    -0.35354083,
    -1.10413929
  ]
] | 
	[] | null | null | null | null | null | null | 3.296744 | 1.833526 | null | 
	CO_1277778491719881410166246 | 
	12777784917198814101662465056377726893746486704680314012230341715878182619576749313487922124456485534572564334445351452414275310144741920078689090958362364 | 
	1058260631276816868727260254825157159122518016201051343613407948322401619906979995158321174182359977417929288715180628095385273179417866524542414244521570 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.79058429,
    -0.65749874,
    -0.27151136
  ],
  [
    -0.3220102,
    0.17076314,
    0.82610896
  ],
  [
    0.81540137,
    0.90891807,
    0.82616737
  ],
  [
    1.6381254,
    0.92717792,
    -0.18224509
  ],
  [
    1.48661814,
    1.6315628,
    2.00377435
  ],
  [
    0.00315967,
    -0.71933888,
    -1.19576742
  ],
  [
    -2.16744971,
    -1.38900454,
    -0.4420799
  ],
  [
    -0.74953755,
    -0.01106679,
    1.80896753
  ],
  [
    1.40316473,
    2.6916147,
    1.80095771
  ],
  [
    2.53498123,
    1.2829177,
    1.85442723
  ],
  [
    1.1090956,
    1.47768338,
    2.96043582
  ],
  [
    1.37607158,
    0.59527679,
    -1.07918278
  ],
  [
    -2.88152456,
    -0.5984741,
    -0.32992538
  ],
  [
    -2.44348747,
    -2.10915261,
    0.32596554
  ],
  [
    -2.02651233,
    -1.86144915,
    -1.3944402
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_462"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1102750219395921158078082 | 
	11027502193959211580780822863295086913305078906632246318317300810698771707606381057957397977153668353682503346153127108651212663519978247638986946791303916 | 2025-04-16T21:51:00 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.956447 | 
	[
  [
    0.98419159,
    -1.52400433,
    -1.6479213
  ],
  [
    0.20854436,
    1.15372023,
    -0.69701043
  ],
  [
    -1.41055667,
    -1.68618976,
    1.14947452
  ],
  [
    0.26006126,
    0.87150424,
    -1.65957593
  ],
  [
    -0.92486603,
    -0.41663484,
    -0.18721361
  ],
  [
    -1.44923062,
    0.98094355,
    1.8893806
  ],
  [
    2.69628539,
    -0.78230805,
    -2.35673144
  ],
  [
    0.21241106,
    -0.47797518,
    0.16750982
  ],
  [
    2.49357904,
    0.7379149,
    0.64048594
  ],
  [
    -0.77364562,
    -0.27496766,
    -0.18105712
  ],
  [
    0.35459821,
    -0.03821817,
    0.40075252
  ],
  [
    0.16638455,
    0.12795822,
    1.04084829
  ],
  [
    -1.40808193,
    0.63831658,
    -0.25985138
  ],
  [
    -0.07165536,
    2.03122318,
    0.92037424
  ],
  [
    -1.33801923,
    -1.3412829,
    0.78053528
  ]
] | 
	[] | null | null | null | null | null | null | 3.665535 | 1.798319 | null | 
	CO_1250562541684108710578763 | 
	12505625416841087105787634443058063165837009424025928860771636897146505435834411538121103153120380040679670415270082894445184038473808457318337667006525506 | 
	9829031582640682402262641496801113049320997851807973036535599154626601018594027658185846175646382712870214805560822899207512142355919494138255298875218458 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.30880459,
    0.78671377,
    -0.76953669
  ],
  [
    0.741643,
    -0.072965,
    -0.28512645
  ],
  [
    0.79626482,
    -0.41936154,
    1.02248438
  ],
  [
    -0.15764493,
    -0.05664144,
    1.91751985
  ],
  [
    1.63480635,
    -1.54807554,
    1.4892343
  ],
  [
    -0.96566959,
    1.55972391,
    -0.09841965
  ],
  [
    -0.60745677,
    0.60226677,
    -2.22542645
  ],
  [
    1.44149822,
    -0.41953896,
    -1.0496248
  ],
  [
    2.62791891,
    -1.25105178,
    1.33526091
  ],
  [
    1.65336191,
    -2.41308617,
    0.80801072
  ],
  [
    1.33733865,
    -1.85728567,
    2.49496584
  ],
  [
    -0.7086381,
    0.57859069,
    1.31678912
  ],
  [
    -1.61009629,
    0.8629013,
    -2.46861052
  ],
  [
    -0.4327964,
    -0.50133013,
    -2.65204148
  ],
  [
    0.13245831,
    1.33649525,
    -2.81322999
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_91"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1101171093184920259566580 | 
	11011710931849202595665802069559328961274972801194304864281805404839712362129854589896743806301145569005496308755790346186805521633060937193807017491386536 | 2025-04-16T16:54:28 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.809024 | 
	[
  [
    -1.11419337,
    2.63995296,
    0.59566692
  ],
  [
    1.21247287,
    0.10797273,
    -1.41887596
  ],
  [
    -0.09544951,
    -2.04500447,
    1.75540693
  ],
  [
    1.42431429,
    0.17967385,
    -0.83982695
  ],
  [
    -1.71877652,
    0.93069587,
    0.59276321
  ],
  [
    0.72465964,
    -3.64021512,
    1.32859899
  ],
  [
    -0.17333285,
    -3.44359317,
    2.89305159
  ],
  [
    -2.27215092,
    0.40019027,
    0.19669952
  ],
  [
    0.67655441,
    0.75615807,
    -0.22636626
  ],
  [
    -1.10705006,
    -0.71653604,
    -0.25841765
  ],
  [
    1.45324369,
    1.586191,
    -0.86658063
  ],
  [
    0.84959093,
    2.38607925,
    -1.29158001
  ],
  [
    0.15669743,
    -0.66225991,
    -0.14414669
  ],
  [
    -0.46586581,
    0.56846055,
    -0.43088724
  ],
  [
    0.44928579,
    0.95223416,
    -1.88550578
  ]
] | 
	[] | null | null | null | null | null | null | 4.500903 | 2.214016 | null | 
	CO_1685822403061306540136198 | 
	1685822403061306540136198007533730000622795618292224786598155106124522058803755002078490104770332578690018319532118095161909573395841697439582917859211399 | 
	3022896310169081577799966159293960799652771386561648598699116517824560022446953131178019083262988230792190325593963735740350021410529710889933820623760215 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.07654224,
    -0.96173137,
    0.65249503
  ],
  [
    -0.61718768,
    0.23179201,
    0.26107035
  ],
  [
    0.1790966,
    1.24270802,
    -0.39382271
  ],
  [
    1.40371917,
    1.06842122,
    -0.48851341
  ],
  [
    -0.43152144,
    2.52474463,
    -0.60364568
  ],
  [
    1.19534165,
    -1.16657945,
    0.59311111
  ],
  [
    -0.94419966,
    -1.8819261,
    1.33866707
  ],
  [
    -1.65194635,
    0.32587042,
    0.32762016
  ],
  [
    -0.49605722,
    2.965533,
    0.41239749
  ],
  [
    -1.48393446,
    2.52825379,
    -0.85124663
  ],
  [
    -0.0194156,
    3.04242367,
    -1.42244784
  ],
  [
    1.61169969,
    -0.4202773,
    0.17008394
  ],
  [
    -0.4329902,
    -2.85274996,
    1.26636436
  ],
  [
    -1.93297159,
    -2.10198271,
    0.93299841
  ],
  [
    -1.08691137,
    -1.90198777,
    2.52214176
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_435"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1102599794921095478274547 | 
	11025997949210954782745474175669410955285518903769918389272140221582444645477934244477476913067871376568738190378475024087853580483892895130454447097612170 | 2025-04-16T18:26:36 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.784406 | 
	[
  [
    -2.16359523,
    2.35797238,
    -0.45014188
  ],
  [
    -1.48524548,
    1.22205198,
    0.15960272
  ],
  [
    3.40910487,
    -3.7959783,
    -2.50910883
  ],
  [
    0.24545832,
    1.18125286,
    2.49412052
  ],
  [
    -0.09961884,
    -0.09588924,
    -0.67586039
  ],
  [
    0.68928264,
    -0.20363972,
    -1.19979347
  ],
  [
    0.6504877,
    -0.01161666,
    -0.52519053
  ],
  [
    -0.68744039,
    0.01026445,
    2.43047629
  ],
  [
    -0.84299117,
    0.08425101,
    0.47421203
  ],
  [
    1.33173545,
    0.18958921,
    0.01745607
  ],
  [
    0.27790807,
    -0.99784251,
    0.18837258
  ],
  [
    -0.65166728,
    -0.3475761,
    0.18391248
  ],
  [
    -0.14989811,
    0.01443632,
    -0.21891805
  ],
  [
    -0.04322283,
    -0.41638282,
    0.40769321
  ],
  [
    -0.4802977,
    0.80910713,
    -0.77683275
  ]
] | 
	[] | null | null | null | null | null | null | 5.68569 | 1.68458 | null | 
	CO_7200512738063290058994912 | 
	7200512738063290058994912134630673764372990567018127322658684301332179797356102033486459928468605758346124134156365473358634443198440887956240946460546506 | 
	10934000143703227628725742427445990583713237861147274618769022611760000054470144344058930451687652610884681828280255318577009204200606638112993500012604345 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.61940641,
    0.92968572,
    -0.2648919
  ],
  [
    -0.2722577,
    0.15548779,
    0.82472252
  ],
  [
    0.72733664,
    -0.66346441,
    0.77190195
  ],
  [
    1.25104542,
    -1.03254706,
    -0.50626065
  ],
  [
    1.35408759,
    -1.42536685,
    1.8639623
  ],
  [
    -0.0262811,
    1.04345717,
    -1.33577361
  ],
  [
    -1.80726969,
    1.85999906,
    0.05136908
  ],
  [
    -0.91767379,
    0.35722829,
    1.61565834
  ],
  [
    0.95003479,
    -1.38030011,
    2.86640536
  ],
  [
    2.35680504,
    -1.04644115,
    1.94617603
  ],
  [
    1.40851307,
    -2.4301856,
    1.46069209
  ],
  [
    1.11576908,
    -0.21339917,
    -1.0917447
  ],
  [
    -1.41266491,
    2.76366396,
    0.56800949
  ],
  [
    -2.62338764,
    1.44629009,
    0.65280859
  ],
  [
    -2.21380176,
    2.08634599,
    -0.92127797
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_65"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1042707026950917279699670 | 
	10427070269509172796996704719217501054061520692741215555834849774573802523070581604100554406713331821852736130957905302726422449258906182109531017688891134 | 2025-04-17T17:45:49 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.977313 | 
	[
  [
    -4.38736824,
    0.27090195,
    1.70884884
  ],
  [
    -2.0248296,
    -0.25178202,
    -3.02657894
  ],
  [
    1.59880109,
    -0.82278117,
    0.68088539
  ],
  [
    0.13231662,
    -0.2603962,
    3.86946216
  ],
  [
    -1.44677728,
    1.06320808,
    0.88245795
  ],
  [
    3.60620959,
    0.39392331,
    0.39842863
  ],
  [
    1.3370576,
    -0.22780253,
    -0.79810623
  ],
  [
    1.37070994,
    0.41838634,
    -0.79265813
  ],
  [
    -0.07133652,
    -0.24112023,
    -0.08003734
  ],
  [
    -0.07550948,
    -0.42105714,
    0.08603673
  ],
  [
    1.07018767,
    -0.16761351,
    0.50371175
  ],
  [
    0.79268942,
    0.85370521,
    -3.87304907
  ],
  [
    -0.33816986,
    0.07087571,
    0.36166236
  ],
  [
    -1.0392296,
    -0.44675359,
    -0.04480445
  ],
  [
    -0.52475134,
    -0.23169422,
    0.12374034
  ]
] | 
	[] | null | null | null | null | null | null | 4.716201 | 2.079293 | null | 
	CO_9360708209497781363548685 | 
	9360708209497781363548685970116348157648555476501136007066727639051969247260376296154057312258139768905862992625602206549596672240387929763161914643413006 | 
	2406019048634147064283328653167985131755998142446881228418508624830394954845416802119605592168739903580619897175632343102744207479180332138090529647419888 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.10004685,
    0.21997575,
    -1.03713511
  ],
  [
    -0.61245185,
    -0.01270249,
    0.39810871
  ],
  [
    0.2237378,
    -0.01748845,
    1.4293675
  ],
  [
    1.54202202,
    0.00220159,
    1.2638131
  ],
  [
    -0.22614163,
    -0.16151327,
    2.81129447
  ],
  [
    0.9523777,
    0.70775779,
    -1.34590201
  ],
  [
    -1.12579772,
    0.14991905,
    -2.14475086
  ],
  [
    -1.71809749,
    -0.21682421,
    0.6512985
  ],
  [
    -0.81301515,
    -1.06819395,
    3.01816489
  ],
  [
    -0.89851503,
    0.71810733,
    2.99428841
  ],
  [
    0.53740115,
    -0.04009193,
    3.55827375
  ],
  [
    1.7178954,
    0.18122955,
    0.37845442
  ],
  [
    -1.3794269,
    1.17081155,
    -2.49050607
  ],
  [
    -1.96427658,
    -0.47683544,
    -1.90196304
  ],
  [
    -0.52640594,
    -0.23266948,
    -3.01093739
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_456"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5518663168330558777390113 | 
	5518663168330558777390113766622868507613571598983693507842038014289641964254316200764492330301303427168536317622052144078881442913873046706199009631563362 | 2025-04-17T18:06:06 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.066026 | 
	[
  [
    -1.19676735,
    2.43017783,
    -0.37331467
  ],
  [
    -0.21340573,
    -2.11321755,
    1.52067594
  ],
  [
    -0.08919821,
    1.26653364,
    -1.06609131
  ],
  [
    2.24224423,
    -0.41018711,
    -0.48463754
  ],
  [
    0.19136244,
    0.02572081,
    0.82341966
  ],
  [
    0.08644882,
    -0.43424102,
    0.43915839
  ],
  [
    -2.35698651,
    -1.16397891,
    1.68438127
  ],
  [
    0.3091653,
    0.83566341,
    -0.9627403
  ],
  [
    -0.38239454,
    -0.51784039,
    -0.13604242
  ],
  [
    0.71860729,
    1.01199152,
    0.1623604
  ],
  [
    0.43558457,
    0.60869411,
    -0.96678659
  ],
  [
    -0.91002474,
    -1.0677058,
    0.31791873
  ],
  [
    0.23579205,
    0.58695514,
    -0.8823671
  ],
  [
    -0.30493011,
    -0.61544138,
    -0.05091405
  ],
  [
    1.23450247,
    -0.4431243,
    -0.02502038
  ]
] | 
	[] | null | null | null | null | null | null | 3.122078 | 1.526356 | null | 
	CO_1408769417340444625511359 | 
	1408769417340444625511359881867553484079378090303802357082677030088751474397385164950883525383568558630997123208071303745428770745538891319409616192410864 | 
	7595875331188699822252929650612454447262929087664503956346511153877157856975031589343381515333146458267189080210188228936587565621011929100977217103545284 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.83221689,
    -0.44145761,
    0.63421569
  ],
  [
    0.421475,
    -0.62569172,
    0.00629608
  ],
  [
    1.09736539,
    0.48135874,
    -0.34352239
  ],
  [
    0.54860374,
    1.71689001,
    -0.44854292
  ],
  [
    2.53400589,
    0.36605852,
    -0.65659802
  ],
  [
    -1.56243549,
    0.55541025,
    0.3587338
  ],
  [
    -1.19134166,
    -1.37018611,
    1.69692569
  ],
  [
    0.89366742,
    -1.58624582,
    0.36385929
  ],
  [
    2.97330346,
    -0.62234947,
    -0.48047622
  ],
  [
    3.04723933,
    0.97793465,
    0.07532843
  ],
  [
    2.72622006,
    0.66323302,
    -1.67156962
  ],
  [
    -0.41190123,
    1.72920606,
    -0.25434709
  ],
  [
    -0.96724756,
    -1.15574957,
    2.78887644
  ],
  [
    -0.68623848,
    -2.32727432,
    1.51998508
  ],
  [
    -2.34495059,
    -1.4184289,
    1.69823618
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_478"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5497438025882380370076127 | 
	5497438025882380370076127551790018372015974572904325355183281146913447532909109269448155514551449396884816386166068774084677213194617025087465306245126568 | 2025-04-16T21:43:25 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.940769 | 
	[
  [
    0.46394271,
    0.20646788,
    1.9174061
  ],
  [
    -0.44556251,
    1.53543012,
    -0.33091714
  ],
  [
    -0.14671231,
    -1.23109941,
    -1.7281441
  ],
  [
    -0.49615427,
    1.6843801,
    1.07115025
  ],
  [
    1.71725935,
    -0.39943149,
    -0.35864197
  ],
  [
    -0.69981294,
    -0.84425822,
    -0.07939804
  ],
  [
    1.7401805,
    -0.10076507,
    1.60609813
  ],
  [
    -0.38589017,
    -0.62651834,
    0.80590706
  ],
  [
    -0.22537484,
    -0.57675998,
    0.06416966
  ],
  [
    0.08162039,
    -0.3801473,
    -0.58411779
  ],
  [
    -0.97691195,
    -0.41621223,
    0.24343244
  ],
  [
    0.77453545,
    0.87372542,
    -0.69587567
  ],
  [
    0.07467029,
    -0.84987209,
    -0.78063619
  ],
  [
    -0.69164811,
    -0.3147606,
    -0.79861567
  ],
  [
    -0.78414158,
    1.43982119,
    -0.35181706
  ]
] | 
	[] | null | null | null | null | null | null | 2.370218 | 1.457906 | null | 
	CO_4683232180754822118336523 | 
	4683232180754822118336523977786816641342678336277251902741655067128877998470531477300703031077996088205928831879746251777482633364193648815187703467523680 | 
	3311525032973524282377223177588638564440000115390049671346278138586313381377177232836185097962544002249373524169524875483878898633023964833837320555278294 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.36348377,
    -0.25417552,
    -1.04186559
  ],
  [
    0.33953517,
    0.78730172,
    0.01986331
  ],
  [
    -0.03862626,
    0.64915774,
    1.36938627
  ],
  [
    -0.25695548,
    -0.62130867,
    1.86327374
  ],
  [
    -0.34983203,
    1.86918861,
    2.28297984
  ],
  [
    0.37458814,
    -1.44782213,
    -0.72228039
  ],
  [
    0.62281822,
    0.1625744,
    -2.46653253
  ],
  [
    0.5339781,
    1.81783915,
    -0.41677429
  ],
  [
    -0.83947506,
    2.71779545,
    1.75024172
  ],
  [
    0.57520454,
    2.35205976,
    2.71162719
  ],
  [
    -0.81465048,
    1.58908641,
    3.22322517
  ],
  [
    -0.38283961,
    -1.35770906,
    1.20946275
  ],
  [
    0.32645834,
    -0.62248342,
    -3.13419236
  ],
  [
    1.74771195,
    0.33044315,
    -2.37161037
  ],
  [
    0.21426654,
    1.10006545,
    -2.75052719
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_348"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5495470513901026065284128 | 
	5495470513901026065284128347431717458672986930834519732744168634135007542475334782628100492014624782441145763991108870330473349038977973405681095231370466 | 2025-04-16T21:13:01 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.191533 | 
	[
  [
    1.22046159,
    0.63977214,
    -2.1114203
  ],
  [
    1.14010146,
    -1.54081792,
    -0.4022311
  ],
  [
    -0.67597101,
    0.28195917,
    0.34712795
  ],
  [
    -1.25119682,
    -0.3592504,
    0.39121299
  ],
  [
    1.87163822,
    -1.76910805,
    -0.54347346
  ],
  [
    -1.33110547,
    -0.06827171,
    0.94078142
  ],
  [
    1.21555294,
    -1.35722371,
    1.94226097
  ],
  [
    -0.46178591,
    1.14993963,
    0.34484846
  ],
  [
    -1.47912034,
    2.02054067,
    -0.68250639
  ],
  [
    0.40957535,
    -0.37290686,
    -0.37059246
  ],
  [
    0.04250566,
    -0.0914247,
    1.02802678
  ],
  [
    0.68036403,
    0.3330597,
    -0.08445035
  ],
  [
    -1.18275458,
    0.566164,
    0.34640569
  ],
  [
    -0.63766752,
    0.53971489,
    -0.1875533
  ],
  [
    0.43940239,
    0.02785316,
    -0.95843689
  ]
] | 
	[] | null | null | null | null | null | null | 2.663081 | 1.545783 | null | 
	CO_9085099505958241532171112 | 
	9085099505958241532171112000442616582186055384073119048261952155271220909661378389798221549808800187993876466603121647013702337034606708672222227429321403 | 
	3938176598156691028708639670066013901533947400581788716484870695186010630838184217091273292253548709184776861729216724552635583773937350841468528688916611 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -1.00991258,
    -0.43892706,
    0.29674229
  ],
  [
    0.22089857,
    -0.36110641,
    -0.35007784
  ],
  [
    1.31834905,
    0.52619999,
    0.02698851
  ],
  [
    1.31943908,
    1.25708702,
    1.0496563
  ],
  [
    2.51677265,
    0.71264032,
    -0.84113935
  ],
  [
    -1.26138352,
    0.37597224,
    1.28805673
  ],
  [
    -2.06944771,
    -1.30356013,
    -0.33722887
  ],
  [
    0.48739308,
    -1.20000717,
    -1.0755679
  ],
  [
    3.30512586,
    -0.18673117,
    -0.56639778
  ],
  [
    2.89994031,
    1.69685355,
    -0.48609112
  ],
  [
    2.35440064,
    0.69988758,
    -1.97124843
  ],
  [
    -0.40491907,
    0.81591205,
    1.53842008
  ],
  [
    -3.0566454,
    -0.8966148,
    -0.39680458
  ],
  [
    -2.03653819,
    -2.27241238,
    0.25399648
  ],
  [
    -1.77649531,
    -1.62417844,
    -1.32207105
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_369"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5523623943318703118665841 | 
	5523623943318703118665841459395274554290087418087820169789312778274301549079799160690409740964875214059235059622502442937101963925259488701202286918650006 | 2025-04-16T17:30:41 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.484967 | 
	[
  [
    2.02491106,
    -0.00363093,
    -3.05187794
  ],
  [
    3.2392557,
    -0.46888424,
    2.2538825
  ],
  [
    -0.8406265,
    0.34522738,
    -0.72624523
  ],
  [
    1.19310813,
    -0.43944103,
    -0.43930763
  ],
  [
    -0.0657765,
    0.49094626,
    0.98006843
  ],
  [
    -1.61038169,
    -0.80401167,
    0.45722564
  ],
  [
    6.18048687,
    1.09983533,
    2.25799439
  ],
  [
    -3.92986407,
    -0.10250052,
    -0.8459977
  ],
  [
    -0.29161245,
    -0.95292944,
    0.03423624
  ],
  [
    -1.12044409,
    -0.27048046,
    -0.38340552
  ],
  [
    1.30144937,
    0.41551754,
    -0.665492
  ],
  [
    -0.723337,
    1.47565984,
    0.95359035
  ],
  [
    -2.22706223,
    0.32450324,
    -1.03673948
  ],
  [
    -2.73263883,
    -1.24426537,
    -0.19026404
  ],
  [
    -0.3974678,
    0.13445408,
    0.40233201
  ]
] | 
	[] | null | null | null | null | null | null | 6.671326 | 2.366144 | null | 
	CO_9358974149598034499889407 | 
	9358974149598034499889407741562572766639338275305316555607847031959034579790523325230026187673737515033357077662370193676430275851691415071085687095810465 | 
	5627633446130945993378938989151656357519935391986119116439522745976273203242361094515189356583941382746640211524014402796674395756957650672370225570806230 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.10856006,
    -0.00886634,
    1.36704045
  ],
  [
    -0.67386444,
    0.26649717,
    0.09857018
  ],
  [
    0.16502222,
    0.39523597,
    -1.04023668
  ],
  [
    1.4044135,
    0.3255001,
    -0.95275408
  ],
  [
    -0.5702175,
    0.49119898,
    -2.37028626
  ],
  [
    1.25177785,
    -0.12079383,
    1.43218437
  ],
  [
    -0.92386943,
    -0.06256024,
    2.59140902
  ],
  [
    -1.65793431,
    0.03170193,
    0.15661892
  ],
  [
    -1.41435761,
    1.21911314,
    -2.28176773
  ],
  [
    -0.74817792,
    -0.57939736,
    -2.52509215
  ],
  [
    -0.04194884,
    0.81121697,
    -3.24596158
  ],
  [
    1.59140476,
    -0.2905759,
    0.41249365
  ],
  [
    -0.13626402,
    -0.53008442,
    3.37107929
  ],
  [
    -1.92217073,
    -0.31005735,
    2.57677329
  ],
  [
    -0.84543332,
    1.00997496,
    2.87802018
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_132"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5523151053505819213093120 | 
	5523151053505819213093120231013854343514380331566621195371771943913680180611557472209605353975800738675389855630178612730795832242781812227693439120960139 | 2025-04-16T21:40:11 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.173142 | 
	[
  [
    1.91961581,
    -2.30001341,
    -1.74097308
  ],
  [
    0.86663345,
    0.3164552,
    -2.81972578
  ],
  [
    -0.74688886,
    -1.32250105,
    3.49513397
  ],
  [
    -0.72732338,
    0.92824073,
    0.40521248
  ],
  [
    2.38706641,
    2.6976979,
    -1.23974565
  ],
  [
    -0.29857554,
    0.63209576,
    0.86417466
  ],
  [
    -1.813746,
    0.60826259,
    1.67692625
  ],
  [
    -0.14310477,
    -0.15240771,
    0.44177887
  ],
  [
    -0.7647215,
    1.15912695,
    -0.3012314
  ],
  [
    -0.30385126,
    -0.38107825,
    -0.27844384
  ],
  [
    -1.87379643,
    -0.78675418,
    1.28628695
  ],
  [
    0.65468158,
    -1.93785753,
    -0.85838524
  ],
  [
    -0.29086465,
    -0.28334088,
    -0.1356138
  ],
  [
    0.96491784,
    0.75683869,
    -0.04383454
  ],
  [
    0.16995727,
    0.0652352,
    -0.75155985
  ]
] | 
	[] | null | null | null | null | null | null | 3.810881 | 1.898504 | null | 
	CO_4931998017139935723896870 | 
	4931998017139935723896870422484358419076177652861193775280897787082009609819953128246026704685709867686298416995085283928179334579880809376569173275890481 | 
	6258606686022635732630720695351286219655319920510786458857430923800693876631792459396591644520954093820166502544737197449415610033158507091593863806596206 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.64499073,
    -0.46961135,
    -0.68330689
  ],
  [
    0.32706215,
    0.83393688,
    -0.19686441
  ],
  [
    -0.35719579,
    0.94548189,
    0.941942
  ],
  [
    -0.47420335,
    -0.07610185,
    1.7970654
  ],
  [
    -1.02760181,
    2.11135925,
    1.46788235
  ],
  [
    0.32231265,
    -1.5543939,
    -0.14137405
  ],
  [
    1.51422276,
    -0.67939502,
    -2.00531039
  ],
  [
    0.48640543,
    1.68019254,
    -0.89993493
  ],
  [
    -1.28943764,
    2.59528679,
    0.53475838
  ],
  [
    -0.30977517,
    2.80799519,
    1.99690234
  ],
  [
    -1.84015909,
    1.9739585,
    2.10560851
  ],
  [
    -0.19141432,
    -0.84385341,
    1.27968018
  ],
  [
    1.66709676,
    -1.75184578,
    -2.16022187
  ],
  [
    2.47934188,
    -0.22716933,
    -1.86126855
  ],
  [
    0.93616029,
    -0.18054155,
    -2.78859399
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_458"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5557909219508020372209894 | 
	5557909219508020372209894436963681544591097135599688966189993996370211795929211836978977042579720118073610163891376316318315602283514162053697365043009639 | 2025-04-17T17:35:57 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.808883 | 
	[
  [
    0.56774705,
    1.31262387,
    0.26098902
  ],
  [
    -0.158569,
    0.10126436,
    -0.3918667
  ],
  [
    1.15288763,
    -1.21957897,
    -1.03097933
  ],
  [
    -0.02068931,
    1.53358359,
    0.09499843
  ],
  [
    1.11546992,
    1.59621087,
    2.76884487
  ],
  [
    -2.05454749,
    0.31692587,
    -1.11406686
  ],
  [
    -0.78424824,
    -2.47098004,
    0.16194273
  ],
  [
    -0.91331058,
    -1.02396805,
    0.16997412
  ],
  [
    -1.83669301,
    0.61574656,
    -0.53096629
  ],
  [
    -0.59828329,
    -1.54771913,
    -0.89118088
  ],
  [
    0.74788498,
    -1.42273102,
    -0.1167809
  ],
  [
    2.61915203,
    -0.21678329,
    0.61679304
  ],
  [
    -0.6736965,
    2.81626768,
    0.53456958
  ],
  [
    0.16230933,
    -0.23099078,
    0.3596168
  ],
  [
    0.67458649,
    -0.15987153,
    -0.89188762
  ]
] | 
	[] | null | null | null | null | null | null | 3.385065 | 1.856875 | null | 
	CO_6817498619031638493606209 | 
	6817498619031638493606209823799154176399005927663414983875240421903539887870460569926015649493424489188349821826087982644812601210518577821305593755459912 | 
	610102664076909426355492160838545418228261231908688870333536478495084759934357358698884178589194163360775190545474874233891348283005845704115011767103765 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.86224739,
    0.68696333,
    -0.17726012
  ],
  [
    -0.30115234,
    -0.39323831,
    0.42866504
  ],
  [
    1.11857655,
    -0.57107595,
    0.59371872
  ],
  [
    2.01192776,
    0.24752649,
    0.3777996
  ],
  [
    1.44695458,
    -2.00887666,
    0.95413866
  ],
  [
    -0.12566486,
    1.81038417,
    -0.26020318
  ],
  [
    -2.24784148,
    0.85767233,
    -0.63694866
  ],
  [
    -0.88939481,
    -1.26959015,
    0.55563006
  ],
  [
    2.56062926,
    -2.31592624,
    1.13794294
  ],
  [
    0.820828,
    -2.62090425,
    0.36161391
  ],
  [
    0.88281644,
    -1.83081152,
    1.93623938
  ],
  [
    0.7124325,
    1.52675543,
    0.08729592
  ],
  [
    -2.58015626,
    1.8208148,
    -0.45645108
  ],
  [
    -2.95698859,
    0.20471834,
    -0.09691575
  ],
  [
    -2.54502751,
    0.64841419,
    -1.66585417
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_373"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5560355073199573810675042 | 
	5560355073199573810675042368062529122776725526385377711643319032542512919460139876687185746843369273933461138999028822165815662021837922857277477896115824 | 2025-04-16T16:55:24 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.955745 | 
	[
  [
    2.8589725,
    -0.44457721,
    3.73578554
  ],
  [
    2.12967226,
    2.34390358,
    -0.5202089
  ],
  [
    0.56392023,
    -0.25646429,
    0.10187386
  ],
  [
    -1.02024409,
    0.03505396,
    -0.38680655
  ],
  [
    1.00050507,
    -0.10579543,
    -1.68743164
  ],
  [
    -1.55574831,
    -0.4559703,
    -1.28508548
  ],
  [
    2.03663954,
    -1.17617352,
    -1.32665694
  ],
  [
    -1.88003096,
    -0.8333103,
    -0.65255886
  ],
  [
    0.04124136,
    0.98746533,
    0.08045852
  ],
  [
    -0.71155847,
    0.14429802,
    0.26443422
  ],
  [
    -0.04333141,
    -0.70364298,
    1.96812502
  ],
  [
    -0.59892108,
    -0.2642329,
    -0.7866644
  ],
  [
    -1.53547932,
    0.19845626,
    0.34373495
  ],
  [
    -0.77605587,
    1.0693609,
    0.5305525
  ],
  [
    -0.50958146,
    -0.53837111,
    -0.37955185
  ]
] | 
	[] | null | null | null | null | null | null | 4.725195 | 1.817732 | null | 
	CO_8926856069419936648404716 | 
	8926856069419936648404716132436333188980232061238018963339843349524305506980605500473313280083493788750704808036436827614525048275354321921282004165133433 | 
	3792720369002858354846750614408022610160116412059019533624263415764213006715382381751713819215058002594483527507119349753830767680589029578934974324340914 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.14090053,
    1.30018517,
    -0.34905884
  ],
  [
    -0.63890263,
    -0.0784983,
    -0.05859241
  ],
  [
    0.18577994,
    -1.03495811,
    0.5060293
  ],
  [
    1.42722737,
    -0.82714468,
    1.01555912
  ],
  [
    -0.29594133,
    -2.45734999,
    0.6165637
  ],
  [
    1.01660663,
    1.58989221,
    0.17125199
  ],
  [
    -0.95868886,
    2.47979925,
    -0.82280345
  ],
  [
    -1.65733347,
    -0.25584352,
    -0.22395843
  ],
  [
    0.22391273,
    -3.22501875,
    -0.04600347
  ],
  [
    -1.34139551,
    -2.58506111,
    0.3507656
  ],
  [
    -0.01537486,
    -2.80769464,
    1.57281647
  ],
  [
    1.60700678,
    0.17894716,
    1.02000952
  ],
  [
    -1.3856612,
    2.83594154,
    0.1032346
  ],
  [
    -1.48780419,
    2.06685261,
    -1.71858143
  ],
  [
    -0.19912776,
    3.28429506,
    -1.044851
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_490"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1104408681928718352732727 | 
	11044086819287183527327275305020917703178450124241656833676995972665448911364510725167881058435906003669534089235916324911528702913719139977815841121067026 | 2025-04-16T16:23:37 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.627156 | 
	[
  [
    -2.15807672,
    1.05678166,
    7.10147658
  ],
  [
    0.184821,
    3.16428895,
    -4.5346562
  ],
  [
    2.37241886,
    -0.35350615,
    -0.02109244
  ],
  [
    -0.34374378,
    -0.7318721,
    0.15422151
  ],
  [
    -0.70247009,
    1.13954224,
    -0.61911324
  ],
  [
    0.39600733,
    -2.56721056,
    0.65808611
  ],
  [
    0.85890328,
    -2.63058958,
    -0.65073869
  ],
  [
    -0.0631987,
    -0.37334185,
    -1.15630436
  ],
  [
    -0.26157299,
    0.0497623,
    0.27819668
  ],
  [
    -0.34563971,
    0.12968648,
    0.06145725
  ],
  [
    0.21783117,
    -0.86495657,
    0.12033393
  ],
  [
    0.75924901,
    -1.47288667,
    -0.0777953
  ],
  [
    -0.53147124,
    0.02373378,
    -0.89251071
  ],
  [
    0.40800287,
    0.72464638,
    0.16380837
  ],
  [
    -0.7910603,
    2.70592169,
    -0.58536948
  ]
] | 
	[] | null | null | null | null | null | null | 7.497003 | 2.16998 | null | 
	CO_3783572023779028795797708 | 
	3783572023779028795797708197101553467225668730106452243724139819505848969468354342821910226225565846380883329234864359213645820797869530067869071495896319 | 
	4327745080149621268703226362968109064550719054412535362209278239264281188643657920094749883281009489337848639914722127639428174939980080603022063450324045 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.57469717,
    0.59070548,
    0.99440784
  ],
  [
    -0.2145065,
    0.76564295,
    -0.24020338
  ],
  [
    0.63503754,
    -0.15664327,
    -0.8967894
  ],
  [
    0.84058239,
    -1.26379945,
    -0.33725784
  ],
  [
    1.66953134,
    0.15955959,
    -1.97947238
  ],
  [
    -0.15449947,
    -0.3745919,
    1.72960068
  ],
  [
    -1.39442924,
    1.47354474,
    2.00351957
  ],
  [
    -0.34416793,
    1.84428288,
    -0.46175156
  ],
  [
    2.38104921,
    0.95605834,
    -1.66569266
  ],
  [
    1.2837105,
    0.50788927,
    -2.95894431
  ],
  [
    2.28061774,
    -0.70654794,
    -2.1982786
  ],
  [
    0.28386969,
    -0.92480113,
    1.00303682
  ],
  [
    -0.84872287,
    1.46970438,
    2.99938184
  ],
  [
    -2.37765893,
    0.92412128,
    2.07773981
  ],
  [
    -1.43886555,
    2.41071899,
    1.55878366
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_447"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5573385007578367300948758 | 
	5573385007578367300948758544024681575800313659317670372380452890103581612059748244094159893758489118278110596675925520006653380025049637203805817315409780 | 2025-04-16T17:41:42 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.933969 | 
	[
  [
    -1.72739595,
    -1.49531861,
    -0.95250351
  ],
  [
    -2.19870492,
    -2.77370854,
    0.17724647
  ],
  [
    1.56244831,
    0.89406202,
    1.39412705
  ],
  [
    0.04856602,
    0.57003044,
    -0.12821892
  ],
  [
    -0.67317872,
    1.87884241,
    1.26356766
  ],
  [
    0.46805419,
    0.13992237,
    0.19639979
  ],
  [
    0.56953918,
    1.94812161,
    1.58398365
  ],
  [
    -0.15251118,
    0.1779106,
    -1.23097511
  ],
  [
    1.91883657,
    -0.48530215,
    -0.16938991
  ],
  [
    0.1464797,
    -0.62561571,
    -1.1599347
  ],
  [
    -0.31151204,
    0.4976681,
    0.32256077
  ],
  [
    0.35517333,
    0.50976162,
    -0.16843804
  ],
  [
    0.87854595,
    -0.68814278,
    -0.78659984
  ],
  [
    0.1891222,
    -0.46558052,
    -0.07442407
  ],
  [
    -1.07346264,
    -0.08265087,
    -0.26740128
  ]
] | 
	[] | null | null | null | null | null | null | 3.543893 | 1.547169 | null | 
	CO_1185683161992784828647872 | 
	11856831619927848286478725843162785003482943842018039514572317525349177154069330545314800477567683071837438841722380643294289650423606288368618591962253280 | 
	1081103998666907320073824365964304391315395735765459108053707656112555980403307577744526510808802554689445343555872813725595346628673722682738655161530289 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.71424014,
    -0.70986054,
    0.21777295
  ],
  [
    -0.01451171,
    0.21616208,
    -0.52184499
  ],
  [
    0.92423497,
    1.06317402,
    -0.01226517
  ],
  [
    1.24173224,
    1.02389496,
    1.2032866
  ],
  [
    1.54075721,
    1.95549846,
    -1.04312848
  ],
  [
    -0.82157224,
    -0.86353105,
    1.52781444
  ],
  [
    -1.6216501,
    -1.73658924,
    -0.55981879
  ],
  [
    -0.13453882,
    0.06622413,
    -1.57187111
  ],
  [
    2.44328315,
    1.5241264,
    -1.39485791
  ],
  [
    1.70461747,
    2.93528834,
    -0.4747736
  ],
  [
    0.94260751,
    2.006126,
    -1.97428781
  ],
  [
    -0.1532845,
    -0.27889402,
    1.96286989
  ],
  [
    -2.58647488,
    -1.15753686,
    -0.74649589
  ],
  [
    -1.9174315,
    -2.50816536,
    0.16521277
  ],
  [
    -0.93706447,
    -2.09133467,
    -1.36526157
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_22"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5592909346786176943421060 | 
	5592909346786176943421060549686328095397166005721275329618378183291457562150946922492388767695736733972387810707048630588942093671186948830414778688980782 | 2025-04-16T18:07:18 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.837355 | 
	[
  [
    -1.36147326,
    2.00133678,
    1.86062679
  ],
  [
    -1.85459465,
    -2.1026435,
    -0.78714773
  ],
  [
    -0.05221681,
    1.98567104,
    0.99466127
  ],
  [
    1.37822122,
    1.20574415,
    -0.26968597
  ],
  [
    -3.44514275,
    -2.30815052,
    0.46931791
  ],
  [
    1.91088419,
    -0.7828329,
    -2.23807489
  ],
  [
    -1.51061134,
    -1.85342745,
    -0.77722463
  ],
  [
    1.09428073,
    0.46023599,
    0.67240577
  ],
  [
    1.33058422,
    -1.13944874,
    0.68147324
  ],
  [
    -0.46786326,
    0.65441009,
    -1.96579547
  ],
  [
    1.48383203,
    0.47879893,
    -0.2596331
  ],
  [
    0.89860475,
    0.51524708,
    0.68795057
  ],
  [
    0.69754209,
    1.7698326,
    -0.37307647
  ],
  [
    0.54283062,
    0.20397186,
    0.8532325
  ],
  [
    -0.64487776,
    -1.08874541,
    0.45097022
  ]
] | 
	[] | null | null | null | null | null | null | 4.173347 | 2.151734 | null | 
	CO_9507747127762397319487023 | 
	9507747127762397319487023903007607770426643516551231042310958727866719383179584221868667591522291389211790020956225152286852745508773859242233077608098926 | 
	10087870694381695907229638141922774754678757023424523114204977413225750564929881706981449115721286983861491573891831628237363119020041676810105624176516841 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.29200466,
    1.03161515,
    0.87730483
  ],
  [
    -0.4928644,
    -0.21947367,
    0.3977894
  ],
  [
    0.43688003,
    -0.88817877,
    -0.49348083
  ],
  [
    1.50033361,
    -0.33978857,
    -0.80571766
  ],
  [
    0.10786066,
    -2.11632146,
    -1.15056075
  ],
  [
    0.62913157,
    1.87005593,
    0.49426938
  ],
  [
    -1.09169264,
    1.73872611,
    1.94038277
  ],
  [
    -1.52235357,
    -0.70141541,
    0.46246848
  ],
  [
    0.86289959,
    -2.86139233,
    -1.21357783
  ],
  [
    0.0520391,
    -1.8891949,
    -2.18272259
  ],
  [
    -0.92068668,
    -2.5769166,
    -0.85824776
  ],
  [
    1.01101105,
    1.33094765,
    -0.29844582
  ],
  [
    -1.432233,
    2.71414734,
    1.67267768
  ],
  [
    -0.64840851,
    1.65337521,
    2.91857909
  ],
  [
    -2.08854225,
    1.3115302,
    1.98741795
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_259"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5632355795450007592834506 | 
	5632355795450007592834506077778155838927977587543387404953621887334333822306490288300467700018066823808260665707880236197185271497652271843145983400754019 | 2025-04-16T16:32:54 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.126076 | 
	[
  [
    2.43725303,
    -0.27284185,
    1.21181073
  ],
  [
    -1.37912886,
    -0.30018389,
    -0.62846896
  ],
  [
    1.90465793,
    0.42280239,
    1.48375914
  ],
  [
    1.31744462,
    -1.96776664,
    -0.46039215
  ],
  [
    -2.42103596,
    0.1592719,
    -2.18113418
  ],
  [
    -1.35521721,
    -2.16880405,
    -1.87405281
  ],
  [
    -1.95083417,
    1.12851651,
    0.6255597
  ],
  [
    1.28812809,
    1.59262552,
    0.90025687
  ],
  [
    0.77213661,
    1.3044376,
    0.61166711
  ],
  [
    -0.32349858,
    0.24694338,
    0.45865431
  ],
  [
    -0.09798479,
    -0.90237236,
    0.47337934
  ],
  [
    -2.29045317,
    0.46985073,
    -0.43873602
  ],
  [
    0.50224936,
    -0.68310598,
    -0.56462634
  ],
  [
    0.22885205,
    0.06431493,
    -0.54586066
  ],
  [
    1.36743106,
    0.90631182,
    0.92818391
  ]
] | 
	[] | null | null | null | null | null | null | 3.262534 | 1.953529 | null | 
	CO_2707132875563558870870151 | 
	2707132875563558870870151490470913339622478044406158281977567058529765259529094090436292370741241189937456232326823966772175182472856895541316687709771208 | 
	6799499079480295553657922554697412421781310012253358452599383722786726641710528921952721228920450280157394665000357708162859142795833341559944435577053292 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.90948647,
    0.95683309,
    0.12915243
  ],
  [
    0.56632071,
    0.75863252,
    0.31646758
  ],
  [
    1.19077176,
    -0.45494398,
    0.11366355
  ],
  [
    0.50688008,
    -1.45460265,
    -0.36450408
  ],
  [
    2.65634817,
    -0.88326446,
    0.60112744
  ],
  [
    -1.57497033,
    0.09238555,
    -0.40041442
  ],
  [
    -1.61503363,
    2.07338321,
    0.77288631
  ],
  [
    1.09816431,
    1.56845636,
    0.70454137
  ],
  [
    3.12101862,
    -0.11771177,
    1.17033578
  ],
  [
    3.27989955,
    -1.2171884,
    -0.27480374
  ],
  [
    2.50185944,
    -1.72547549,
    1.25926682
  ],
  [
    -0.26313863,
    -1.04265622,
    -0.7595874
  ],
  [
    -2.54798491,
    1.8075231,
    1.35247495
  ],
  [
    -2.03570265,
    2.82894955,
    0.08757894
  ],
  [
    -1.07485357,
    2.61235092,
    1.5101092
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_57"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_1111209156405517900273291 | 
	11112091564055179002732916587115748280650461836927303577448527029418341721199140788805119408757363321742637620205545987687238395478767128775224246326857851 | 2025-04-17T18:16:17 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.041559 | 
	[
  [
    -0.97126693,
    -0.20067561,
    -0.27484809
  ],
  [
    -2.94589756,
    1.13603543,
    2.18646989
  ],
  [
    2.34717925,
    0.98742407,
    -0.13495289
  ],
  [
    -2.46359783,
    -0.44401825,
    -0.53460545
  ],
  [
    -1.40649172,
    -0.77952713,
    -2.62966377
  ],
  [
    2.16276956,
    -0.13572362,
    -1.4613919
  ],
  [
    -0.4581041,
    -2.65930373,
    3.21785166
  ],
  [
    2.50896448,
    0.05343101,
    -0.34988542
  ],
  [
    0.51710968,
    0.12834594,
    0.59100464
  ],
  [
    0.06585979,
    -1.88443639,
    0.96507995
  ],
  [
    0.18389055,
    1.35173228,
    0.34102781
  ],
  [
    -0.09625541,
    -0.43966973,
    0.77505468
  ],
  [
    1.1766681,
    2.39749836,
    -1.13505157
  ],
  [
    -0.39912842,
    0.34921571,
    -0.76188415
  ],
  [
    -0.22169944,
    0.13967166,
    -0.79420538
  ]
] | 
	[] | null | null | null | null | null | null | 4.199562 | 2.152782 | null | 
	CO_4569773770664117888452359 | 
	4569773770664117888452359486382388085203737882490049733819598861867854982612626199447317604653197285932564365656301471826901223752036103304636753523152938 | 
	7983091347951995545286688687288372195309633410177880066178202030321244407874270292161737252483195342734068967470365549372936110280823238588110922597152888 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    0.23658058,
    0.92527087,
    1.07522904
  ],
  [
    0.91737457,
    0.27432626,
    0.01849561
  ],
  [
    0.1763126,
    -0.57894979,
    -0.83300471
  ],
  [
    -1.03055627,
    -0.70315802,
    -0.66359568
  ],
  [
    0.92477917,
    -1.28575365,
    -1.90066913
  ],
  [
    -1.12458581,
    0.93317389,
    1.26720216
  ],
  [
    1.01692613,
    1.65591988,
    2.09725756
  ],
  [
    1.94898135,
    0.35701811,
    0.08336522
  ],
  [
    0.18798761,
    -1.50036271,
    -2.74252829
  ],
  [
    1.23119883,
    -2.25388468,
    -1.59197148
  ],
  [
    1.86426808,
    -1.00803246,
    -2.39773365
  ],
  [
    -1.41199874,
    0.46187513,
    0.38589255
  ],
  [
    1.51037483,
    2.51387493,
    1.79425225
  ],
  [
    1.81977067,
    0.98582954,
    2.55582635
  ],
  [
    0.44335584,
    1.88444843,
    3.03911963
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_135"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5667726095354127919252837 | 
	5667726095354127919252837488546236533681835269369832754422383728367997792348671351481461397446068443042179145471499272766737079469114462827352842948164820 | 2025-04-16T21:37:22 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.067003 | 
	[
  [
    1.29884399,
    1.7540515,
    1.94669831
  ],
  [
    0.58444186,
    0.64312706,
    -0.31748722
  ],
  [
    1.76072077,
    -0.01921834,
    -0.18087446
  ],
  [
    -0.34961802,
    0.76454377,
    0.59408216
  ],
  [
    -3.04928914,
    -1.81498232,
    0.75603872
  ],
  [
    -0.87385869,
    -0.85801021,
    -2.26214349
  ],
  [
    -1.19938107,
    -3.03597836,
    1.40188845
  ],
  [
    -0.93364696,
    -0.36871908,
    -0.36487458
  ],
  [
    0.48345591,
    0.36602219,
    -1.45665432
  ],
  [
    0.67678767,
    -0.22940253,
    0.42414954
  ],
  [
    0.11679621,
    0.38406455,
    0.51656267
  ],
  [
    1.04818066,
    0.29684474,
    0.2964608
  ],
  [
    0.47871633,
    1.14597579,
    -0.51701335
  ],
  [
    0.66484538,
    -0.36523484,
    -0.30864982
  ],
  [
    -0.70699489,
    1.33691607,
    -0.52818344
  ]
] | 
	[] | null | null | null | null | null | null | 3.628212 | 1.695251 | null | 
	CO_7327493313551232967136085 | 
	732749331355123296713608587272228553713437923993767063612284467753772611456300045521190467130135401624529960242972461525949136755404627953163184789612069 | 
	10868603034375500588850013655669028790731906834811572532598842593623530594444533409611900496513325006808299869972691832379037142748581565091873233701441014 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.6456192,
    -0.41070568,
    -0.65502512
  ],
  [
    0.6155673,
    0.14034195,
    -0.41520665
  ],
  [
    0.99235602,
    0.68094044,
    0.87855795
  ],
  [
    0.48983146,
    0.23864595,
    1.92205441
  ],
  [
    2.21886033,
    1.78838827,
    0.88910844
  ],
  [
    -1.48953475,
    -0.50892243,
    0.40693775
  ],
  [
    -1.09983042,
    -0.69544106,
    -2.03628513
  ],
  [
    1.42649562,
    0.3533365,
    -1.15254894
  ],
  [
    2.38810936,
    2.12786094,
    -0.10356589
  ],
  [
    3.09414712,
    1.35528327,
    1.35280159
  ],
  [
    1.80864955,
    2.62525359,
    1.45821535
  ],
  [
    -1.01703917,
    -0.35906527,
    1.25775067
  ],
  [
    -1.9561032,
    -1.4568273,
    -1.93652233
  ],
  [
    -0.30842915,
    -1.26236194,
    -2.52087717
  ],
  [
    -1.27135587,
    0.12771037,
    -2.69029413
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_191"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5676048037733838066594253 | 
	5676048037733838066594253662305439159210395097891887682895450661039495535019655102128892223020847907871580338915879485559487443135461484622752422335834986 | 2025-04-16T18:08:08 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.998497 | 
	[
  [
    -2.75298628,
    2.32600282,
    3.01820627
  ],
  [
    -0.93492999,
    1.26166721,
    0.58983294
  ],
  [
    3.22371909,
    -0.05335943,
    -1.21820315
  ],
  [
    -0.81918822,
    -0.49666569,
    -0.65964702
  ],
  [
    1.89943595,
    0.8090454,
    -1.2331152
  ],
  [
    1.87499948,
    -2.23941695,
    -1.91385078
  ],
  [
    -1.53757085,
    -1.12301949,
    0.73430767
  ],
  [
    -1.03412119,
    -0.57534581,
    -0.4463569
  ],
  [
    -1.04421449,
    -0.97431397,
    0.22834889
  ],
  [
    0.29462157,
    0.11247123,
    1.90331694
  ],
  [
    -0.68884755,
    -0.33819543,
    -0.08444802
  ],
  [
    0.78525546,
    0.84834633,
    0.72251649
  ],
  [
    0.42176361,
    0.39690334,
    0.12611883
  ],
  [
    -0.15995087,
    0.02405367,
    0.38486414
  ],
  [
    0.47201428,
    0.02182677,
    -2.1518911
  ]
] | 
	[] | null | null | null | null | null | null | 4.700935 | 1.927632 | null | 
	CO_2162461987138067741851579 | 
	2162461987138067741851579241779368146996528971272078549337630888849962396829743712921859547464497744541796073643068943561863714770368448037954853565088770 | 
	3560545205783829433170540551497425337889276188810721599326262599946354801470288974867371459891132641569212879671338379840043460935634259327324209738365938 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.85625942,
    -0.44937937,
    -0.1903439
  ],
  [
    -0.29355167,
    0.57124132,
    0.63345144
  ],
  [
    1.01331619,
    0.82180758,
    0.58244037
  ],
  [
    1.85834017,
    -0.05415281,
    0.03575091
  ],
  [
    1.59022322,
    2.10507856,
    1.09193522
  ],
  [
    -0.22220418,
    -1.34214872,
    -0.70146098
  ],
  [
    -2.35519889,
    -0.27444237,
    -0.16641791
  ],
  [
    -0.76566942,
    1.41209669,
    1.17626595
  ],
  [
    2.64004833,
    2.40013553,
    0.71586111
  ],
  [
    1.68885953,
    1.94564364,
    2.13674342
  ],
  [
    1.04039732,
    3.05091352,
    0.93935173
  ],
  [
    1.1905312,
    -0.80900248,
    -0.39344941
  ],
  [
    -2.93265525,
    -1.15601619,
    -0.56944796
  ],
  [
    -2.61321346,
    0.60617426,
    -0.79748426
  ],
  [
    -2.68270473,
    -0.13372574,
    0.96917954
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_254"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5674996564798812168064922 | 
	5674996564798812168064922340804600703005446436034797583971116911478672619743624186264384966124168617193718307897121644983448891938759321363872204161944189 | 2025-04-16T21:09:01 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,390.469088 | 
	[
  [
    -2.79231924,
    1.25472969,
    -0.04998359
  ],
  [
    1.52023342,
    -2.08987921,
    -2.36633078
  ],
  [
    1.27565579,
    -0.34887975,
    0.86729433
  ],
  [
    -1.66736325,
    1.02737301,
    1.39553044
  ],
  [
    -1.42066034,
    2.20408957,
    0.9766499
  ],
  [
    0.67572685,
    1.52596451,
    1.391224
  ],
  [
    1.17096451,
    -1.24022836,
    3.26436477
  ],
  [
    -0.10355432,
    0.00251929,
    0.30728905
  ],
  [
    -1.03334709,
    -1.10347785,
    0.4343794
  ],
  [
    0.47041273,
    0.41818665,
    -0.356381
  ],
  [
    0.50476583,
    -0.27674235,
    -0.82103659
  ],
  [
    1.27711147,
    -0.38993601,
    -0.78189094
  ],
  [
    -2.27003308,
    -0.85797374,
    -3.51336789
  ],
  [
    0.04539931,
    -0.92635633,
    -0.94506936
  ],
  [
    2.34700742,
    0.80061088,
    0.19732825
  ]
] | 
	[] | null | null | null | null | null | null | 4.270003 | 2.163904 | null | 
	CO_8406983260199537741059387 | 
	8406983260199537741059387776189180612429722736488763380969769180280079717140372588509488439075262897173228802768305194757867466189393072947200833992677236 | 
	10729464320643040206922607935800879735546697194064035252484494995867893308348251678699334984311179352291009119531258719373404010487876736440626624992193464 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    1.30313729,
    -0.09195232,
    -0.40148233
  ],
  [
    -0.14821241,
    -0.38054995,
    -0.20849209
  ],
  [
    -1.04733283,
    0.22324512,
    0.56547535
  ],
  [
    -0.69041423,
    1.28513785,
    1.28083985
  ],
  [
    -2.4167344,
    -0.20169726,
    0.89165864
  ],
  [
    1.88076331,
    0.82166494,
    0.15899464
  ],
  [
    1.97746466,
    -0.97099786,
    -1.33281596
  ],
  [
    -0.49653024,
    -1.22540527,
    -0.83414672
  ],
  [
    -2.74925558,
    0.89181538,
    0.96943139
  ],
  [
    -2.55028743,
    -0.67877755,
    1.90398908
  ],
  [
    -3.12773212,
    -0.71682313,
    0.23805585
  ],
  [
    0.23840269,
    1.53928104,
    1.27008976
  ],
  [
    1.62948027,
    -1.00959433,
    -2.28062375
  ],
  [
    1.97286875,
    -1.86621376,
    -0.68200192
  ],
  [
    2.97616903,
    -0.69623406,
    -1.47724639
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_79"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
| 
	PO_5680699426394838979390934 | 
	5680699426394838979390934935833326976722188270585628666526695321236963824734800605089277389491947198916854965340841690280006914526997782688700844410141678 | 2025-04-16T18:56:45 | 
	DS_632yputkfhpg_0 | 1 | 
	ORCA 5.0 | 
	DFT-PBE-D3 | -9,391.028923 | 
	[
  [
    0.44759652,
    3.89684233,
    -1.96658124
  ],
  [
    -0.45552877,
    -1.28620641,
    -0.82731532
  ],
  [
    0.3203573,
    -0.26290955,
    1.55394041
  ],
  [
    -1.19042267,
    -0.365981,
    -1.31215814
  ],
  [
    0.89832272,
    0.15303894,
    1.52656327
  ],
  [
    0.53106055,
    -2.62133161,
    1.88030897
  ],
  [
    -0.26351779,
    -3.01447945,
    1.31834367
  ],
  [
    0.23882031,
    0.43614443,
    -0.00594891
  ],
  [
    1.10472544,
    0.16775435,
    -0.66690371
  ],
  [
    -0.7495123,
    -0.26249789,
    0.56492817
  ],
  [
    -0.59910131,
    0.22086442,
    -0.72721532
  ],
  [
    0.15405803,
    1.68935464,
    -1.35052956
  ],
  [
    1.49554701,
    0.39420852,
    0.23055865
  ],
  [
    -1.53443903,
    0.88820518,
    -0.02344377
  ],
  [
    -0.39796602,
    -0.03300691,
    -0.19454718
  ]
] | 
	[] | null | null | null | null | null | null | 4.387843 | 1.829274 | null | 
	CO_9204073655873748877863478 | 
	9204073655873748877863478873723899386587811338424190548125540361814379168264051764741633017330789795629532661968045379848522183446305300273724556382858416 | 
	11872802828487538783442297416215165457571373876742290560562247466831020586952695343011289250184988361300530504803765300790785691306579044221407435561478041 | 
	[
  [
    50,
    0,
    0
  ],
  [
    0,
    50,
    0
  ],
  [
    0,
    0,
    50
  ]
] | 
	[
  [
    -0.03848888,
    1.2496028,
    0.02816884
  ],
  [
    -0.02328897,
    0.02008702,
    -0.53266418
  ],
  [
    0.33961356,
    -1.14796979,
    0.20008301
  ],
  [
    0.86272943,
    -1.04142838,
    1.36802079
  ],
  [
    0.03946057,
    -2.50684859,
    -0.47804048
  ],
  [
    0.11136462,
    1.57431671,
    1.28608163
  ],
  [
    -0.21036514,
    2.58936722,
    -0.85726375
  ],
  [
    -0.38696439,
    -0.1482855,
    -1.5598884
  ],
  [
    -0.74264475,
    -3.04727367,
    0.16369379
  ],
  [
    1.03576059,
    -3.02296483,
    -0.61290633
  ],
  [
    -0.32025724,
    -2.37218623,
    -1.48753651
  ],
  [
    0.27015192,
    0.61427125,
    1.7997419
  ],
  [
    0.5852402,
    3.29834578,
    -0.76303277
  ],
  [
    -0.9895717,
    3.05206619,
    -0.28911407
  ],
  [
    -0.39788932,
    2.38016545,
    -1.91427741
  ]
] | 
	[
  true,
  true,
  true
] | 
	C5H8O2 | 
	C5H8O2 | 
	A8B5C2 | 
	[
  "C",
  "H",
  "O"
] | 
	[
  0.3333333333333333,
  0.5333333333333333,
  0.13333333333333333
] | 
	[
  6,
  6,
  6,
  8,
  6,
  8,
  6,
  1,
  1,
  1,
  1,
  1,
  1,
  1,
  1
] | 15 | 3 | 0 | 
	[
  0,
  0,
  0
] | 
	[
  "train_600K_MD_379"
] | null | 
	data/MD/5202/MD_1086845055867124744315202.json | null | null | null | 
	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | 
			Subsets and Splits
				
	
				
			
				
No community queries yet
The top public SQL queries from the community will appear here once available.
