hash string | 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 | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
12686908734928369945670550431389016987168125110798600625572494785819486188680821779690570239989039285377220516216850613963475259783892714724574517180476854 | PO_7723667163464011619956063 | 7723667163464011619956063603390816886049080199322106224094276281423475691687328128654983473962547115820285954874683699380700588362118240566322792083324060 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,253.078911 | null | null | null | null | null | null | null | null | null | null | null | CO_1131309498621793558767137 | 11313094986217935587671370092200009269928570505700608559866536358703601222398748156082701905778506016153192367132558000075318035302029437322945176477268340 | 2834129101348969292080286817334427121864293657049694606437610889848677731561006756333479284134280017847283357701353670856391969778577527162171901540980372 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.866497968003,
0.029194444607,
0.064278419091
],
[
-0.924331239997,
-0.061974994793,
-0.705273088509
],
[
-1.800987175397,
-0.731304521893,
0.184160357091
],
[
-1.865440990597,
0.662082652407,
0.108558919391
],
[
-2.723624150097,
1.083965082... | [
false,
false,
false
] | CH2BrNO | BrCH2NO | A2BCDE | [
"Br",
"C",
"H",
"N",
"O"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
7,
8,
6,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__400"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6499148143707279511134347326507272558706943165614252918343231822866503905971539863288361474685851923734542116522036012883208980615374713302995811406090953 | PO_1272065651505919616687099 | 12720656515059196166870999361167960705208018356885968074663543249301685981225074013896177084215640097083088206975713042530918799616340886045325248286758617 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,289.820296 | null | null | null | null | null | null | null | null | null | null | null | CO_5528075978417713524632109 | 5528075978417713524632109018200909823771022262249048882945043578615322550489770322669712117138759859427261569406397395685911568451614406643401685343146729 | 6886558836559431095603757556805081375467072829487467471544815035102001067614468985404064509934996850687255358097104589024078060492647502706285446657195106 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.832142362383,
1.106126893179,
0.11503331818
],
[
1.163378777983,
0.008380984379,
-0.40150017852
],
[
-0.912624702217,
0.015935563079,
0.02306112588
],
[
1.678113287983,
-1.132200193021,
0.13340628568
],
[
1.466894856183,
1.986398432079,
... | [
false,
false,
false
] | CH4BrNO | BrCH4NO | A4BCDE | [
"Br",
"C",
"H",
"N",
"O"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
7,
6,
35,
8,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__401"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
9299765185515068159277598344476368034230908875382246648719413591564997135458562165976194757184741768516008762576931169528091617774275180652575583398850285 | PO_1208616496667264687531647 | 12086164966672646875316474307409612256077132019040767984607454742278157796468030925129075587695736469365639889311400367288256312659128230656580732065892311 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,287.039211 | null | null | null | null | null | null | null | null | null | null | null | CO_2053813258963742325574793 | 2053813258963742325574793761988837766303544047612774815347529603403969746112004188389530412526418980101079221666116069306557777915248388905800854393903977 | 5001431862484217100038580070826515202928682175988713054811201821020215154398734124093476257751437976892817425650368566842431898448376577945149167550032845 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.669726165122,
1.162802303828,
0.079257617765
],
[
-1.042644693622,
-0.028267917072,
-0.492926376335
],
[
0.861222795878,
0.017030466828,
0.040950427865
],
[
-1.641333185822,
-1.091216227072,
0.160635309165
],
[
-2.719505764822,
1.139669198... | [
false,
false,
false
] | CH4BrNO | BrCH4NO | A4BCDE | [
"Br",
"C",
"H",
"N",
"O"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
6,
7,
35,
8,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__402"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
130550190151654183670584222056617054245286914564905200787644586176217443256268498617701267398605458335316382875698544035529956431215814329137906497321316 | PO_3712476539159353986074888 | 3712476539159353986074888215006914171126267063948473288766224907543027256307497046522029175913583251542571614406220909662937298743067139368926254345509473 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,288.613743 | null | null | null | null | null | null | null | null | null | null | null | CO_3919186033047809027598430 | 3919186033047809027598430058613354602129656454539250802772664937449185189991004446831503993748741255170666777505693137732952856410306503387111087564306200 | 8439490307117183873753881841045268306215285359785363979365329089010230807739044879050483287085538817904629409378999932883141823165707686485926404781705314 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.913472015776,
-0.036836805197,
-0.101433457103
],
[
-0.701693056824,
0.971495496103,
-0.157417493903
],
[
-1.749200568024,
0.303935497003,
0.599130898097
],
[
-2.173561753824,
-0.933592063997,
0.106531049297
],
[
-0.956383517524,
0.92338430... | [
false,
false,
false
] | CH4BrNO | BrCH4NO | A4BCDE | [
"Br",
"C",
"H",
"N",
"O"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
35,
7,
6,
8,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__403"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
8202503607008953092963166403798561727132964685541815991006192115750396942576835556458728039561692351896775076782429396286781395272133027033681101676448691 | PO_2556375933000297051566194 | 2556375933000297051566194493619353273175381561612574328610501882904725846126251633010305682601753962332582159978768276127692168232246719658031898842716084 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,288.023147 | null | null | null | null | null | null | null | null | null | null | null | CO_3307797423305108291164009 | 3307797423305108291164009411092310107427988459566108515549140031564048436875711488722220361945065930714730488906452834121434524743403208868040405531641308 | 5386463920754344909420073333210203864800507482346441951317050075858075478173495350387546234624358484919172492462259911125936520633047376767293218876005797 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.194728279819,
0.789184217287,
0.153130230798
],
[
1.865537986719,
-0.470413934713,
-0.334830845002
],
[
0.730475205019,
-1.007336049013,
0.279447592798
],
[
-0.944236809881,
0.103637867487,
-0.013329795102
],
[
1.387260483719,
1.33041436418... | [
false,
false,
false
] | CH4BrNO | BrCH4NO | A4BCDE | [
"Br",
"C",
"H",
"N",
"O"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
8,
7,
6,
35,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__404"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2655836881320971180530107726159954613963964334024595887283235740418418250650113393699657577786905963258741347879140501040149851301309916648652757665811311 | PO_1839686517141114266099192 | 1839686517141114266099192678417995315898067304763198209240219630640600085422730414093558507101324625919202519555647960916714684562439528076449637829203925 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,286.57025 | null | null | null | null | null | null | null | null | null | null | null | CO_6372715737591372861052328 | 6372715737591372861052328226867225910002630042194341645890960370728155870098540266834558691995923608965693657801091049105675347880547211580662393499915278 | 872556105536918076285557906461914075741769521357419164976050063061119850925126591689657743452718737990878403098918870268203199530569422962103475841235708 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.9571292799,
0.126632427139,
-0.051562797279
],
[
0.7780616105,
-0.937420825961,
0.358125959621
],
[
1.8341156003,
-0.504434487761,
-0.238712003279
],
[
2.3412748305,
0.783226923639,
0.174474157121
],
[
1.8380292779,
-0.679216806261,
-1... | [
false,
false,
false
] | CH4BrNO | BrCH4NO | A4BCDE | [
"Br",
"C",
"H",
"N",
"O"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
35,
8,
7,
6,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__405"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
8434134784873044216839504493838079997816138892096200498650535514607313473238526349253134366062939824162615209404174488496687613163306893767694081723116896 | PO_2955470243477463785714068 | 2955470243477463785714068283990877018173883527930530805235443265525255516173070093509314266284899701023632553933253177573494477049511227830343748187449423 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,288.118932 | null | null | null | null | null | null | null | null | null | null | null | CO_1095569011922309310946127 | 10955690119223093109461279555896251348018216364565225013030949207183030425145503905642233087032690784837561976851627348438737876438173181769783796058185434 | 11061727967549418652013977630353493959668716625421125965945591425558730546843067578688460798237206076786179390651682832901645721496140843711468395578070300 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.900134907085,
0.106719863671,
0.042695526593
],
[
-0.581875555315,
-0.918656654829,
-0.361882585907
],
[
-1.770441072515,
-0.455112868329,
0.304310324593
],
[
-2.302825748615,
0.789454663371,
-0.121797037507
],
[
-2.468559637915,
-1.2714160... | [
false,
false,
false
] | CH4BrNO | BrCH4NO | A4BCDE | [
"Br",
"C",
"H",
"N",
"O"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
35,
8,
6,
7,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__406"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
11879045025718593394005416721115127294540286067843109987068876219624581247456561456180469390886298733483623171746937619882239090548901102530176411935046417 | PO_1113809646894672970292799 | 11138096468946729702927995670896098907567009486150737688270031887199532938004356142694226265995908383506082912267075567198172209736634306156305718573357413 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,286.842609 | null | null | null | null | null | null | null | null | null | null | null | CO_1025401635881504574511730 | 1025401635881504574511730210350983444043462779166357480432736344582207746663211301790285878668487383914854408355078790390215251803190636251911032039802898 | 11423121983594448696696284559109763886587467398467675706593425103509854309047313596986122941935015466814281023982867805385844009694060572823727221325714901 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.269161824811,
0.750091806708,
-0.664877189998
],
[
1.738619465811,
-0.513824530292,
-0.297758240198
],
[
0.498500032811,
-0.666543959192,
-0.858611068398
],
[
-0.882403928789,
0.088791266208,
0.351089807302
],
[
2.255258373411,
0.8733172284... | [
false,
false,
false
] | CH4BrNO | BrCH4NO | A4BCDE | [
"Br",
"C",
"H",
"N",
"O"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
6,
8,
7,
35,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__407"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
7622875516534386011541803794956233251521441979667338836857479963602669101057875679492755931214937199609611719113543831853139610575702321176396774508911567 | PO_2744878484619046323618060 | 2744878484619046323618060584552147056426163980771199916276502431444032579763271615754514262755720418407404759574531563044747519949761439824999534668665595 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,287.786871 | null | null | null | null | null | null | null | null | null | null | null | CO_7698501279263466244729029 | 7698501279263466244729029223021246125685697815283811038982353863694710656678267981802377892866469601296993681903827372618690362812163480082489133214963010 | 11249888076948115308846150015791635710328886689178371030481638848759632948659321163580728731605438550201490495158801281420960474138745173087403031037542568 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.209468960427,
0.830293090286,
-0.415156886186
],
[
1.821371473627,
-0.352913722214,
0.279581509314
],
[
0.733699886027,
-0.903123609814,
-0.335644611486
],
[
-0.953751768673,
0.065204203986,
0.086170164214
],
[
3.196363734827,
0.90744903828... | [
false,
false,
false
] | CH4BrNO | BrCH4NO | A4BCDE | [
"Br",
"C",
"H",
"N",
"O"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
7,
8,
6,
35,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__408"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
13305470399864491374820738436548024837032046537675626288587438623468837578126205055285561754833900743553948882037886309413673943794499172448531611778127197 | PO_7784763778190784467674946 | 7784763778190784467674946926867101240642258598045882883411781845027653124807663352471236696327553767674441973871444532619037767387099715842986241561373955 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -979.83684 | null | null | null | null | null | null | null | null | null | null | null | CO_1095871159706872696526558 | 1095871159706872696526558872324909187492351060849887184314018813347912416051831264665666893424860786146349893900375076691476415496697141892745396040471064 | 8820591485196793728523221050278456589405061948935975787869712352675936729690124788170185912085699984668732632680074178597692356716470891241817264486006661 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.361518357457,
0.156701832294,
-0.036450671212
],
[
-0.168775446985,
-0.96696141582,
0.089187402249
],
[
-1.258833914059,
-0.413158787246,
0.023968232762
],
[
-2.809029342464,
0.194655073154,
0.086740894598
],
[
-2.950092470678,
0.1016939425... | [
false,
false,
false
] | CHBrNP | BrCHNP | ABCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
35,
7,
6,
15,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__409"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
12660151068796997993160509723448144703221263912543247537125433236710118768957081748874083187792199008517906706426349551733440189414819387328903129445521063 | PO_4960734397264246840903460 | 4960734397264246840903460466582926399741049458359703013488753180942878001264874813865965282991783394441954302907199095963802046703896124615411429277169707 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -981.50585 | null | null | null | null | null | null | null | null | null | null | null | CO_3847385922312602534789570 | 384738592231260253478957078362858095535556412967845881784125000429702827044954307272289157860033858500340483723008067402915075161726061396953171295357355 | 4569155200778494721282237962178396681232706342769557086917171381118598768582879101772270976542245441887360906540364258071148086200097044795527855831161114 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.10763335456,
-0.199314096573,
0.005199271824
],
[
-0.751771002495,
1.075250344285,
-0.064730479845
],
[
-1.869543279594,
-0.176366949604,
0.005391995433
],
[
-2.750887186482,
-0.999997049074,
0.157915699787
],
[
-3.147382330163,
-1.44427352... | [
false,
false,
false
] | CHBrNP | BrCHNP | ABCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
35,
15,
6,
7,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__410"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2925819626595793371446469397842455948671103615263156394812673040700121428138622332649453770618323409605000077592061669145374956323508158934674036130003095 | PO_1554187951638093718962340 | 1554187951638093718962340976928977195680315584327604589299759012168235142265842111936203335966907562998283790416692467933291893631642270167375562858402014 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -979.615285 | null | null | null | null | null | null | null | null | null | null | null | CO_8865301323114664761316475 | 8865301323114664761316475630862171982192491441240661264547417477369683371741930438012520039433024719330288866981147585679507132064808833800560023329506857 | 6686249634802363673695015734773511275496626264639181390233288625849221455707971391098771170362578158548588997449337373394666911795110563188951970545118330 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.203148626216,
0.048137782297,
-0.00685568568
],
[
-0.641044339002,
-0.135479415425,
0.040427482234
],
[
-2.13396406446,
0.565047838379,
-0.017694997123
],
[
-1.410859090625,
-1.278018053766,
0.101203294577
],
[
-1.393791632577,
-1.764866510... | [
false,
false,
false
] | CHBrNP | BrCHNP | ABCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
35,
6,
15,
7,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__411"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
10996110530918084629141400102615662859038342709660710674846759610673673122261850213739345870503776446183911216073021670548559932899891187339682456343466840 | PO_1086113018059682802433209 | 10861130180596828024332097701598262841826620754664145376977668018405827554542609102584032647119768411053311811170415206079187520971689257350108184034395169 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -980.418048 | null | null | null | null | null | null | null | null | null | null | null | CO_5138045041656089938434657 | 5138045041656089938434657350557850089857332179354062181216194455758462861920311256792965634716193712459446935891469454500067020267329117032319689414535943 | 8144837326700675922863140440859964437168793926457355618287706513391313366620747356634505967909971288246605606167195923933816669575839207255340616173125381 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.246032536171,
-0.056814268908,
0.003153778296
],
[
-0.59543250515,
0.206198236003,
0.001660007525
],
[
-2.258432602654,
-0.458076219193,
0.040098341744
],
[
-1.34299747668,
1.202775342947,
-0.008569301471
],
[
-2.412501409214,
-0.6398923472... | [
false,
false,
false
] | CHBrNP | BrCHNP | ABCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
35,
6,
15,
7,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__412"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2274172147258685424168009099264012177483551009933798146414340610656069409588641638416609145619114587636664137822053573126722025258323356175209309231683136 | PO_3360038093131535062900003 | 3360038093131535062900003718120070932267810963299366336995755667120140215776857267155771141227058546592655502503042734173764486620960816165843457350455886 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -980.329937 | null | null | null | null | null | null | null | null | null | null | null | CO_1028106752762689562539198 | 10281067527626895625391980990256052342061521139268954991823867419419609302258324965898441283508168002035579218562053778391596029486653295521878912538962024 | 10307047378583712564923277085105867934957543400604317541899841314499662877611327314329896617827200791357420566978722162007431531366837051439823704795778406 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.173499499081,
-0.050513388196,
-0.037769162233
],
[
-0.606684985123,
0.399294648988,
0.58411350167
],
[
-2.054136903417,
-0.498882498852,
-0.009567347509
],
[
-1.511612476991,
0.984696271716,
-0.380092738927
],
[
-0.534657170889,
0.85172507... | [
false,
false,
false
] | CHBrNP | BrCHNP | ABCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
35,
6,
15,
7,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__413"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
4043288599419005056411819889453984083066245324660035197262629802587059972657596967537254649869352748144074064981493855377940200240460001231549464238995489 | PO_2999360682218789866544183 | 2999360682218789866544183714380973443589557409726309337687766146501217638114467876080049819593381564376829030001848273604625205931148402013732254409040163 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -979.061887 | null | null | null | null | null | null | null | null | null | null | null | CO_1893345291070684996219829 | 1893345291070684996219829752935339234430938362222653778476755507049910843948742434591458114579536723722915207000194852189176517472058661671738381884699568 | 180916516594362975846372882229610957541744694940201780776302237517996610628308110979850537636553491448683924764577739607719512122054733548186327202405096 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.17066403972,
0.042203225726,
-0.053682362506
],
[
-0.63786449991,
-0.385414622779,
0.72292883334
],
[
-2.089560388352,
0.514509228447,
-0.073937960705
],
[
-1.447045974484,
-0.991422497243,
-0.237938613992
],
[
-1.358071310007,
-1.957517712... | [
false,
false,
false
] | CHBrNP | BrCHNP | ABCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
35,
7,
15,
6,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__414"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
7166963907478460899264090356339694519735569970645727493861144875518152165011396540184111776563639679447582422175928244495297745353638582950301607819569604 | PO_4757578271164056117273521 | 4757578271164056117273521189469214672650048833873435869239409890975996168724659237035427221511208539113663224675423787402388232802510153254245802773001186 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,014.358891 | null | null | null | null | null | null | null | null | null | null | null | CO_9900549155662404636103075 | 990054915566240463610307529523427274684789699250304500970005017980305710855018056501344049906240842238934229147036853310009657320195298560702552172099945 | 11767444576223411314641593445935119690477920254419523901806207113462016788026466611292708086972986172104875711191577389165983618141741369441630097832964656 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.822249101821,
-1.793340292919,
-0.048814751942
],
[
0.730017518741,
-0.43945624591,
0.004107518612
],
[
-1.081942647292,
0.14696349622,
-0.002067538136
],
[
1.946667401351,
0.761191562594,
0.013432684551
],
[
0.025694307735,
-2.35149294321,... | [
false,
false,
false
] | CH3BrNP | BrCH3NP | A3BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
7,
6,
35,
15,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__415"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
11870434981859738119553428012223354163573528998942570042627550727549785464628126386221915560997224917603491026943662570569616891820293277269197126155994899 | PO_9788801501734149303890507 | 9788801501734149303890507819234783273537375137597247998155826560940108851138112497931810593320204510436406685550281613159029245238331704908839780356944955 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,013.712975 | null | null | null | null | null | null | null | null | null | null | null | CO_1314923392129225600203319 | 13149233921292256002033192695874098414229438334476119442320327698975699545777629057409664528376519081954820638972941115467174991909820804671251751901616658 | 4782595355225862225930178340682526054249241720583588468482474430060928122624777302554485255623483070781506149754302932295319615163386859525629769192654293 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.895919024472,
-1.323143755054,
-0.023945483427
],
[
-1.978491476961,
0.325785589319,
0.019465207308
],
[
-0.380926541478,
0.935545957476,
-0.189953755532
],
[
1.184265825278,
-0.067973584213,
0.02761149246
],
[
-0.981170820082,
-1.91770074... | [
false,
false,
false
] | CH3BrNP | BrCH3NP | A3BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
6,
15,
7,
35,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__416"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
13337772841468230825666798220998294482001529748659978931325364506230027833581431162291948589757645021663929004355175313092356851639010897392005288232967863 | PO_5313557158675606700199927 | 531355715867560670019992767860319840678437824594115889889096232943284034023371307663434854394553544030900484454376442195607832221907008746901295139173631 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,013.781085 | null | null | null | null | null | null | null | null | null | null | null | CO_1148669066586254893055275 | 11486690665862548930552758560942788014990035968017253988173657764734073887982781275196795116122831260358809927930329317372652704226531670502196346290638020 | 8216351326840914661614769518249939605949066703827420169317336133887870561809242784075255203391790147502749166644461748277464731607251775509647953534620495 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.846528580799,
-1.362595318938,
-0.000221736476
],
[
-1.85182718291,
0.482748239115,
-0.000427306896
],
[
-0.355336491001,
1.033449842633,
-0.00016310144
],
[
1.14113633258,
-0.099111585721,
0.000237256277
],
[
-1.319035792278,
-1.740249423... | [
false,
false,
false
] | CH3BrNP | BrCH3NP | A3BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
6,
15,
7,
35,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__417"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
7960830933355943922154836695185320086453924619796035383273168707834578446138485733893482497798454003004067222436103033106275752368880248295578805428825593 | PO_3107737475809351294075582 | 3107737475809351294075582367443452439734353355910465391028765203896258178786053129949868828952200891545031592446929479409877583836764637362926746006226269 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,014.551031 | null | null | null | null | null | null | null | null | null | null | null | CO_7787742146932484780731456 | 7787742146932484780731456432676720605210534292593323633961111339839278467002256869380902832892633112357879730899192318073366803903408415837059196639652718 | 6027327828441433465867581376780012147027893709004279635883979280131410152603546693491547334908285423639931561842314470835012831025807584378901588142621472 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.670683245784,
0.69378329752,
-0.601316551101
],
[
1.767545253122,
0.003945481862,
0.50183967566
],
[
0.425444427311,
-0.690728450405,
-0.586482257922
],
[
-1.288920415398,
-0.006627552812,
0.028143740396
],
[
3.477876020503,
1.138619238489,... | [
false,
false,
false
] | CH3BrNP | BrCH3NP | A3BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
7,
15,
6,
35,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__418"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
8655239681966450377024167620139940937950126457256731760812947451696004758279446221099593911908448363114524215152695713902940591459304232841048986657762259 | PO_1020406978560416796626525 | 10204069785604167966265251398280247750595019649532734339645935472468833500194736956657102040198976287011469728524717586483902994902782565839805063954840282 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,014.890547 | null | null | null | null | null | null | null | null | null | null | null | CO_1273240850623999145294741 | 1273240850623999145294741137103813142596967020374205189802708156743204951801350252250170951356750444775969310035358061331967657806047171834966231821069125 | 10584350235474673181350868683664582126082047321615807185662898676874435210544751878148464548989806983050557114170112492708157699646192009815362097977721841 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.827604442455,
1.295196074199,
-0.068611943939
],
[
-1.956305948836,
-0.385222122556,
-0.003948963902
],
[
-0.394244702658,
-0.965000498459,
0.002202888301
],
[
1.200686540462,
0.048387579384,
0.009430373973
],
[
-0.940384412617,
1.75752037... | [
false,
false,
false
] | CH3BrNP | BrCH3NP | A3BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
7,
15,
6,
35,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__419"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2384763137949155988511808542746676642506123815037690525676174301880995900099933271195310008651284541151102945631371826657607362502502819727237360559162354 | PO_1146499300261375390174407 | 11464993002613753901744070062711523653969303338439522402997027633880628789561210509286650096323240010475316575842578436909014540094229092784844801667743894 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,014.049579 | null | null | null | null | null | null | null | null | null | null | null | CO_3862054093920070743105801 | 3862054093920070743105801971744369320245617716392400351228718704958267747252333538357318089177911808748255722065541636020339537869388045587174273147266834 | 9311075637046025478775620411283894847243699320049195287675184442934358425649574363078688329708803086430332161231459834268060090264701580618634711654492272 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.201738359318,
-0.061543650937,
-0.01414957123
],
[
0.587614108296,
0.391445029613,
0.544149733765
],
[
2.078548801293,
-0.52879607493,
-0.004822682163
],
[
1.387057595059,
1.082427658952,
-0.411057569828
],
[
0.560732486014,
0.73270418696,... | [
false,
false,
false
] | CH3BrNP | BrCH3NP | A3BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
35,
6,
15,
7,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__420"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
8604983807200731725258449121675014038218924014929285938280070424329084213418672307428374610916615605269344023495705780021150870651772744278429174294159605 | PO_2545966905032534269006474 | 2545966905032534269006474675671245766566671975232305343301412584149452648872754481563623957233047893277153341742488429664214034043540784359570325349205850 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,013.106378 | null | null | null | null | null | null | null | null | null | null | null | CO_3853193691468982850549995 | 3853193691468982850549995809258254407661634494116530399104165668188232061026157073256202540038975057593345726219147074762597294090173972463954949078799631 | 3150134821676777769201511861960292767089879743296744575440279338360591068052906930625064527073426171800832741447587205622116244301523358294416961666646791 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.139477926931,
0.062611831328,
-0.073308763127
],
[
-0.557733305478,
-0.346398464627,
0.689414634754
],
[
-1.9314977058,
0.55843899604,
-0.074295918854
],
[
-1.382254364236,
-1.193459760185,
-0.159578124037
],
[
-2.768082536646,
0.4407536128... | [
false,
false,
false
] | CH3BrNP | BrCH3NP | A3BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
35,
7,
15,
6,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__421"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
9873232181396689878932631154689783934153501315782690992885847167108524500737191458273086694230444004542063279884828364616733492521101044545888847880716028 | PO_6024277991827012403057427 | 6024277991827012403057427628890626421150541464550860971221623795889202038315382496203505649990478247140069130348518498124876770921793311247238169984054543 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,015.104429 | null | null | null | null | null | null | null | null | null | null | null | CO_1099732737226883244414668 | 10997327372268832444146684550449805326657351110134338263471441476856398976852316469422748835483278174326576113720820882116822026248750533277370243740229726 | 6039355107842467022608326670571014877117183017282378188409633378673478889015374068380793118954488564896982115759299922424026284436346985927586166189785356 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.106457239968,
-0.099593278069,
-0.016944086274
],
[
-0.991081027206,
0.790267928951,
-0.04614278819
],
[
-1.985384224447,
-0.377393521138,
0.789590844291
],
[
-1.925265457355,
-0.684458268489,
-0.628084622055
],
[
-1.492167666981,
-1.031944... | [
false,
false,
false
] | CH3BrNP | BrCH3NP | A3BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
35,
15,
7,
6,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__422"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2024089053322515408108531396110907326936346633305327653705731876459624422439733333318811499430736300804453522592169690042260109002466843600484109736085669 | PO_2697315511634217881565733 | 2697315511634217881565733567791331944200294032422728031456368954255948679806926287576920057251854843004198384286759002953470768341125789804235140576594974 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,014.42779 | null | null | null | null | null | null | null | null | null | null | null | CO_4840009211250323650455091 | 4840009211250323650455091611935218251671584250073353682739166826088473292758096229817596279624258146616215274440622297871692339241248607215737015553689937 | 13180301044505215334430692588377616293965621194363468270597659450941473615320449151346637117325693418754969103400555092254522772727295422504683654327701328 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.981323680874,
-1.800813815406,
-0.03139851313
],
[
-0.706946033607,
-0.580574408189,
0.01138763628
],
[
1.116937694315,
0.118514318549,
0.011436632185
],
[
-1.97444275242,
0.769070499355,
-0.071689760894
],
[
-0.151599306396,
-2.4016543103... | [
false,
false,
false
] | CH3BrNP | BrCH3NP | A3BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
7,
6,
35,
15,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__423"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
11371752352254166929409836914666236174461570300047043941555882980008413451973410957511410098845101655951741370449935167322673730177510225738864410756637845 | PO_8965531111071509673146268 | 8965531111071509673146268076963667388988554381978420320313210345153701239102839602247258399146920017490814025252996606022202709816300440757219738471227949 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,013.447065 | null | null | null | null | null | null | null | null | null | null | null | CO_2495401311726354504437488 | 2495401311726354504437488392869587390721919446494848243838081504812759438913106789003535035056734043145770339712970275202511421898420768853740284495543566 | 1819413993748514868055107144007827966465870711075731367615203541612671655525711406786535475828019100278104626873519686838010301985545814092055914892390962 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.126085031906,
-0.19702191043,
-0.015396750648
],
[
-0.009522824522,
1.330964160636,
-0.001344933838
],
[
-1.255097420084,
1.069197397924,
0.032611472501
],
[
-2.158907558596,
-0.540479711091,
-0.031050317584
],
[
-1.870371242416,
1.98334387... | [
false,
false,
false
] | CH3BrNP | BrCH3NP | A3BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
35,
7,
6,
15,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__424"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
5096728111276555855784021355350992435496653643436150376844957670747459233012445616791978404469242491025276169558679721267726935845559305557743511560041732 | PO_1176913589735394444245002 | 11769135897353944442450022238824404432863856288843036733589280955914301598054790633051482954136951966407195312222274877418441481689427234122898364389237099 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,013.250925 | null | null | null | null | null | null | null | null | null | null | null | CO_6063274584629495541387179 | 6063274584629495541387179784896805816485851964274219286946238347664721685087765942801653224153844967460049278385934357973860873891811593102023708936543019 | 11654453621921887676343312972223383329353379391399628950302029932861651432712704405995374241463821605300513054711553892451811169039526790083289048074978665 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.451160726678,
0.049688980578,
-0.053996939789
],
[
0.276597303304,
-0.552177545792,
0.391075559901
],
[
1.309781641146,
0.344803812486,
0.256910901521
],
[
2.928065244122,
0.036262472233,
-0.139451749767
],
[
0.432078275808,
-1.45024365817... | [
false,
false,
false
] | CH3BrNP | BrCH3NP | A3BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
35,
7,
6,
15,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__425"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2754623812777362606333635962734017218212186678815464368085848359256160005700110051317846486638305841596222993600929557090605165176592113183564644394772386 | PO_8030563749773749681251752 | 8030563749773749681251752894517206346972087808275711325189031977632116440832142620211389711779729621612203423651223842923262586935833766351924194598635563 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,014.105853 | null | null | null | null | null | null | null | null | null | null | null | CO_8543417179722884009777873 | 8543417179722884009777873444915675920904652670701073418657688040983443395323612920405008043017744537916908756207696401202248381604633734833815722854886243 | 4393559059713531081477627555074067832201939610464106630894655258766762010123692818426819286958489669130577860117635501584441086382955620199462536301928883 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.267182662618,
-0.617691338454,
-0.000016948872
],
[
-1.57859975842,
0.799926981596,
0.000004343014
],
[
-0.247243989654,
1.235108811621,
0.000005741707
],
[
1.223266347018,
-0.114871397816,
0.000005778853
],
[
-1.128444068443,
-1.523145470... | [
false,
false,
false
] | CH3BrNP | BrCH3NP | A3BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
15,
7,
6,
35,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__426"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2970208572796568181613654711307659708377879605807379623263239187231216517103658127792929207357548519020969327469575068968450497475658253706427418587944055 | PO_3104473424261635491156761 | 3104473424261635491156761419024605999776273731225715018266653226187336052564238323408201834621879954870917182912536310032893836337295973867697268959774777 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,014.462567 | null | null | null | null | null | null | null | null | null | null | null | CO_1236286871209663339537370 | 12362868712096633395373709379610101452458493192297818194096337175026398045940351253233325208050141498764229499776615141938840240928255161990693713470739722 | 12628740817221682007339551529150004095130514221609946916237678014036454521622982802909027353055578521255321293407067476814239910188694286045942752432033333 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.218298350292,
-0.503024774469,
0.03445810169
],
[
-1.391483720992,
1.032770707689,
-0.053835715416
],
[
-0.15812178918,
1.204563312327,
-0.011067511603
],
[
1.198726473557,
-0.179542548146,
0.020656283369
],
[
-1.5027577554,
-1.23837525297... | [
false,
false,
false
] | CH3BrNP | BrCH3NP | A3BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
15,
7,
6,
35,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__427"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
3279198082006585260440404311568516466476135913248889388810839657364011938774002250810737409215417601377960842701120410117694168057030164961384748766422878 | PO_5348531283857269465169351 | 5348531283857269465169351877236652928661555090421536879680050886424493671719746491776999015644464966837184287557714308887409838330737607385423954230744654 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,015.613472 | null | null | null | null | null | null | null | null | null | null | null | CO_1231812611665874348954629 | 12318126116658743489546290014489421047362412267291355460656413732608832754431939477487380670855064338084125181630612310436739396035756005010510004021408282 | 6815186024666467670702462064898880097109488723702078232813643524393395338892734042857460986760514951228822717715011973419709659672531456345803501677123108 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.113247380968,
0.191003316022,
-0.00004245445
],
[
-0.807910986784,
-1.072252686397,
0.000060453553
],
[
-2.039115533689,
-0.148118206727,
0.000064558795
],
[
-2.2640837155,
1.270541742562,
0.000039142183
],
[
-1.328588350461,
1.854860711986... | [
false,
false,
false
] | CH3BrNP | BrCH3NP | A3BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
35,
15,
7,
6,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__428"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6768069989809257686430937494286041290664699939802003369293183342296696651557899705484333641408884676311056682779670825507381148945751852924495299587646234 | PO_6637405856300671984938854 | 6637405856300671984938854428044792714717007949687458997125103695439684827387121998136588434201211098488531638693466129451819986299937922293840087737233652 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,015.184077 | null | null | null | null | null | null | null | null | null | null | null | CO_7819830379848154074563637 | 7819830379848154074563637940035930438218647256783556961875595499122329539443048878073815329803378382465082175112003931627579540430770419880131940122373239 | 11465404123186663280149861519179273015240008736080549500726847925834280548580298488063742175506848193202219774496967199328247774955364002422251551434142066 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.082865072033,
0.196137649837,
0.007968493791
],
[
0.808465171269,
-1.06475028299,
0.065113567334
],
[
2.127293536945,
0.008790766509,
-0.141696804587
],
[
2.128080916157,
1.261894019153,
0.036932766662
],
[
0.753282230613,
-1.436791034315,... | [
false,
false,
false
] | CH3BrNP | BrCH3NP | A3BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
35,
15,
7,
6,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__429"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
5294892557724259139802133550415111719382928018022142061754216338404217599970334304474217638952723124621191740547968849182411180815162506510798361684191892 | PO_1302828862514903272866474 | 1302828862514903272866474861390597414787662932969403358291364427957878968627734064165129999033611824938033751059162360067036204388763188777455769612434448 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,015.499593 | null | null | null | null | null | null | null | null | null | null | null | CO_8331843366670031715507946 | 8331843366670031715507946477740826644354923198194480101861745722713832322693547742139750423609541158556299529508099353670525613956632926794681374416321019 | 11799667432443361136817739495026163277264098116766673767255505995707843424484882655185113519738830458354149761782009104721914705859569726126052010607325945 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.044514757312,
-0.185113845312,
0.000231457054
],
[
-0.773078765235,
1.179477683716,
-0.000081741747
],
[
-2.007829487499,
0.005254856021,
-0.000557189959
],
[
-1.961024974413,
-1.335560977621,
-0.000328218735
],
[
-3.018743894159,
0.4339183... | [
false,
false,
false
] | CH3BrNP | BrCH3NP | A3BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
35,
15,
6,
7,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__430"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
366515499143184442115404164508658817782670605843900000244269239586781098920367668067355527625447314858649731329310664970445362455510312561377001441602620 | PO_2246240582842601390783819 | 2246240582842601390783819198574784428051359567367341612462219270148017208002117145363817369958181185075679659750262889935051554548090869146398741208370126 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,014.919473 | null | null | null | null | null | null | null | null | null | null | null | CO_5703317262874027877480522 | 5703317262874027877480522619216791109318696208802668866516579634612506074328539856930014440746188628726812126953365313992864038383225487748587173986603509 | 6196201113264242202024473469802336889068790312583130243574494469077947963375693224258182844051054789826692829986249206882853156415682814514626982269230565 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.04503593044,
-0.20705627648,
-0.002409246048
],
[
-0.726799918245,
1.157279476387,
-0.057495746221
],
[
-2.113836607688,
-0.082574565143,
0.094642059772
],
[
-2.112746347278,
-1.338586455445,
-0.041397716234
],
[
-0.736168712329,
1.48704270... | [
false,
false,
false
] | CH3BrNP | BrCH3NP | A3BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
35,
15,
6,
7,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__431"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
10079872261526370632598934170619863373630716629347276681068887676498015527290690745565610866818629472736635801561859402672443314385148362571740841226560105 | PO_1104936238065539904241986 | 11049362380655399042419864017008227057569772831019626213484715330968737837131953390330787542458804261677114921818373341642140315218004282792247551635828066 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,047.822039 | null | null | null | null | null | null | null | null | null | null | null | CO_3885687213388717550136774 | 3885687213388717550136774918933522320300001937923205552415309379564437442848641338010120408572452807576993146991453771536782680595547662396739395876663939 | 5966330641224405659063493425541928786995429108403775005134302859179432074079947013920713951190395227567214180982844576369425960382714458229803340501345579 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.098295858467,
-1.749282514247,
0.231074012278
],
[
-0.731851515385,
-0.561426710182,
-0.424020970163
],
[
1.139290143403,
0.108093513766,
0.028500745367
],
[
-1.906441323263,
0.821325720175,
0.050341220724
],
[
-0.492559290132,
-2.53218219... | [
false,
false,
false
] | CH5BrNP | BrCH5NP | A5BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.1111111111111111,
0.1111111111111111,
0.5555555555555556,
0.1111111111111111,
0.1111111111111111
] | [
7,
6,
35,
15,
1,
1,
1,
1,
1
] | 9 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__432"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
8541786699211887771205877437221994900723398689085274193082151775901698903753583116294741010809651317636626876642507394809899003393433783068825307360445254 | PO_1057006018720244461004871 | 10570060187202444610048711555533248646158111177278271052638119644258502007649665330385191707469841034983934494992787350275916756747017487427028313726895108 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,046.693583 | null | null | null | null | null | null | null | null | null | null | null | CO_7537062240037856212660805 | 7537062240037856212660805860871424233819965191157999099664007827447510850135878490396233573818370182272361880818539744522462240745936480739686379602118483 | 5974832747347334237028783230636453966893802810399177331582128785533229596936996638258672247750964860040261086395689984360401111780672611749296242053628075 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.861160360177,
-1.816418194156,
0.114166939326
],
[
0.669784094522,
-0.44809642789,
-0.365606449182
],
[
-1.092830805726,
0.142435472848,
0.017335888877
],
[
1.959885140279,
0.660118239541,
0.033952722545
],
[
0.75307918706,
-1.928651118928,... | [
false,
false,
false
] | CH5BrNP | BrCH5NP | A5BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.1111111111111111,
0.1111111111111111,
0.5555555555555556,
0.1111111111111111,
0.1111111111111111
] | [
6,
7,
35,
15,
1,
1,
1,
1,
1
] | 9 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__433"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2262434565088831210045979920655760052786023340123139063946685859095623768265554488233849734728694762320958652038481089832485038824634639385923808117689983 | PO_1174136116426359592929403 | 11741361164263595929294038036796230417379164113846988656946200081023862029722865487308277842346202428643900611692991884345231189507785695456916881877529701 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,049.526478 | null | null | null | null | null | null | null | null | null | null | null | CO_7955446199749519208141751 | 7955446199749519208141751714273406958205638169065243131196443284838834702445226187269117117446246580672126235251835195292344661371730067112313775290906961 | 6326826163247281661831731923806756905744641714875647631776708327671540183661951164911221442490001513580465052828883168131383783161635767938864637835014392 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.604905666373,
-1.47288429207,
-0.359160616518
],
[
-1.110675405628,
0.043911639379,
0.55920648923
],
[
1.113705553554,
0.021005775739,
-0.042283418822
],
[
-1.832749616327,
1.195323947079,
-0.461356036402
],
[
-1.350984950006,
-1.416071703... | [
false,
false,
false
] | CH5BrNP | BrCH5NP | A5BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.1111111111111111,
0.1111111111111111,
0.5555555555555556,
0.1111111111111111,
0.1111111111111111
] | [
6,
15,
35,
7,
1,
1,
1,
1,
1
] | 9 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__434"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
5471808562222869030979133079288873994227521448635793002497997662099421990676558352276962638851385322999089998554485484416044549861257420577012453679413594 | PO_5267416565191636102700186 | 5267416565191636102700186214163785471178003366628996982533705962019410511624739841769722206125074950361363095210216319425332653008761530726201847935671175 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,046.675814 | null | null | null | null | null | null | null | null | null | null | null | CO_9686372722649989401230727 | 9686372722649989401230727832472306352008256010878390077979765537938348726284662261130664489755134236645138773918378217057493489081039452389032124713274905 | 4558134844979762809659288703263662721117593962068467834410990547906561551362027369263919954356411430203081597373843033780120929735537472117426303853166913 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.514469808578,
-0.054840903957,
-0.076145797015
],
[
0.280643470939,
0.563744536859,
0.148581631543
],
[
1.225903969404,
-0.540422759336,
0.033251942648
],
[
2.987878061468,
0.065935242766,
0.1286655053
],
[
0.399113213788,
1.177361339215,
... | [
false,
false,
false
] | CH5BrNP | BrCH5NP | A5BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.1111111111111111,
0.1111111111111111,
0.5555555555555556,
0.1111111111111111,
0.1111111111111111
] | [
35,
7,
6,
15,
1,
1,
1,
1,
1
] | 9 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__435"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
8281958276297507789812307794530156250434888591555204881218710280166797765635502276145498365556772797965771408404965839569563448964506387171672178415079835 | PO_1252955652138627451742330 | 12529556521386274517423308658895580364492875666039196073503303443197525355120699617109646958385625646357645164799074333040096771407504657170685162086022581 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,047.961742 | null | null | null | null | null | null | null | null | null | null | null | CO_3286360015702915534671505 | 3286360015702915534671505892495486013845024238710048599999611230232216771959197837562172431270021989128660060592044062961201800034425102302845036078904017 | 6498858244622170048680936183776679697551944818321116570860283769224671677709629365497985535014772388791894179653197539427740831996435697352062248853568579 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.426666775064,
0.526682295744,
0.029237358674
],
[
1.41328974292,
-0.843134089491,
-0.326733995644
],
[
0.215507649622,
-1.120604551099,
0.352087972277
],
[
-1.307267202993,
0.144133016948,
-0.031179064682
],
[
2.615677052121,
0.252626358532... | [
false,
false,
false
] | CH5BrNP | BrCH5NP | A5BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.1111111111111111,
0.1111111111111111,
0.5555555555555556,
0.1111111111111111,
0.1111111111111111
] | [
15,
7,
6,
35,
1,
1,
1,
1,
1
] | 9 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__436"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
8244467423422374906209081390876986869380711481038040274524593927894961838232556021440804207429397252972706167585520212446354577237507440464420279488297274 | PO_9587113450715321874405266 | 9587113450715321874405266186352716323164620668236674047457985953558914671768905491016573214857930548363092597240835757609862015238196521244413041159519255 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,048.893923 | null | null | null | null | null | null | null | null | null | null | null | CO_1028879968020451910115854 | 102887996802045191011585489775358073027164503929969285797511039539994493130715205604650642971243601055229823604120500354212619621104712691710167901058188 | 34113987069153442619443858908183841331717234870728516630352947932648531914255302918785786206209200941238404234595361978114628716279336743723024307503676 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.145315455672,
0.163289171788,
0.064464787908
],
[
-0.797570071679,
-1.055110515179,
-0.150601288587
],
[
-2.054704466071,
-0.016387660603,
0.293162622691
],
[
-2.234069730628,
1.321479804075,
-0.252014301415
],
[
-0.882948924137,
-0.7965545... | [
false,
false,
false
] | CH5BrNP | BrCH5NP | A5BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.1111111111111111,
0.1111111111111111,
0.5555555555555556,
0.1111111111111111,
0.1111111111111111
] | [
35,
15,
7,
6,
1,
1,
1,
1,
1
] | 9 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__437"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6982738922730139233866308930742864982589706182480887147777065486488648077219555204018416065569612364975199961586017130275603786695420521273186789363092384 | PO_9267657237436922621433087 | 9267657237436922621433087039055627093615622279970658985729147433833871125893344199198519944031922824653323686128718491691954720881185057599907741075957947 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,048.442132 | null | null | null | null | null | null | null | null | null | null | null | CO_1316499038058334410301320 | 13164990380583344103013207429593520434245581522786293556820903729564933128501667612232128332435023916127670841055569917834756953083357250504859426494880205 | 6889971206273023518325008849217811024661908112973597051111690801809068207038259573355211311262138925988604178142773455882963470340688283043240312688540296 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.085710835435,
-0.209926303067,
-0.027900369587
],
[
-0.684713425317,
1.180332225352,
0.099000548869
],
[
-2.053622685205,
-0.008168198631,
-0.407444878282
],
[
-2.169108066042,
-1.307673174745,
0.211459499929
],
[
-0.875265233424,
1.0214221... | [
false,
false,
false
] | CH5BrNP | BrCH5NP | A5BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.1111111111111111,
0.1111111111111111,
0.5555555555555556,
0.1111111111111111,
0.1111111111111111
] | [
35,
15,
6,
7,
1,
1,
1,
1,
1
] | 9 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__438"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6899430088964603557379869345762086198683751718226804596147982562211067233056863067495239999488385072597860864586650904150825398325131844726602987923082817 | PO_1093752489664853865382701 | 109375248966485386538270169726070061949145606034616817102273081217857149700226738297458346352066050339954431466348325322463321129136628949321452171683197 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,047.293594 | null | null | null | null | null | null | null | null | null | null | null | CO_6832170930916380694524914 | 6832170930916380694524914026298892584462864126246029526019521603504034484985812701834503161678393206792132915442496212788164579422024312975946463090264354 | 7467623025005488229781437512453948336553319561334118063202944242758558471522663712237050408582628869559493314889387270054833466476255020403414423658750327 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.031652564831,
-1.391889169109,
-0.23068551901
],
[
1.894421457513,
0.405909812322,
0.135925415741
],
[
0.358334375988,
0.756557722312,
-0.610472493312
],
[
-1.217656671266,
-0.040704862055,
0.089989111005
],
[
2.906556767221,
-1.79160655442... | [
false,
false,
false
] | CH5BrNP | BrCH5NP | A5BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.1111111111111111,
0.1111111111111111,
0.5555555555555556,
0.1111111111111111,
0.1111111111111111
] | [
6,
15,
7,
35,
1,
1,
1,
1,
1
] | 9 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__439"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
3714649575163361939790376404590058793375586985852710669578815259137161789030390035317346424172076457074874077184024862235123935283050191000125134147722396 | PO_7632775094590155351486425 | 7632775094590155351486425746538862122504584239721484813084520863790908402333752257716994058529450484292234608623132996310831509008966490744553653170773230 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,048.292252 | null | null | null | null | null | null | null | null | null | null | null | CO_1030291584414103084188888 | 10302915844141030841888882958145879807349484087422214395779587922741324430567981151597966150079657365907072569107565400066912192275097155563068204942169008 | 9029303700810329635016334544410221195201504919669577913259645612877489259681531664452179563721191007465283691789812465956881593030461492248399703844235292 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.022823483021,
1.176784517571,
-0.331823203954
],
[
1.945496281592,
-0.45787123807,
0.187608274007
],
[
0.258450680636,
-1.069964855997,
-0.319325513924
],
[
-1.231006905612,
0.140208543236,
0.048825972292
],
[
2.403740850804,
1.268126868355... | [
false,
false,
false
] | CH5BrNP | BrCH5NP | A5BCDE | [
"Br",
"C",
"H",
"N",
"P"
] | [
0.1111111111111111,
0.1111111111111111,
0.5555555555555556,
0.1111111111111111,
0.1111111111111111
] | [
7,
15,
6,
35,
1,
1,
1,
1,
1
] | 9 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__440"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
12904859727535727943014105448503599234060642716225026024282616088802389154284248994163354571398236507659934518203267525592409767973126593065105906333877730 | PO_3975692586896103482251391 | 397569258689610348225139179649975646520808907385398718852951941959500596524412763337578752549207287268566199258406347001510221295661465489951942168346455 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,063.099518 | null | null | null | null | null | null | null | null | null | null | null | CO_9423232881515557721473182 | 9423232881515557721473182050867024687804695646973180928774125175518018214740316993659618457377794762268160445672865628796341021826075966429226553411823382 | 6497943242367168999540272382412507140305970269235021039352987884405175541090529159145189741955158329475251205399908047161922839675667439598091175631083680 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.36775518428,
0.131893827393,
-0.00000119041
],
[
-0.20318731992,
-0.850064289907,
-0.00000238461
],
[
-1.30827520072,
-0.331782790307,
0.00000132409
],
[
-2.79607834642,
0.171276518693,
0.00000348579
]
] | [
false,
false,
false
] | CBrNS | BrCNS | ABCD | [
"Br",
"C",
"N",
"S"
] | [
0.25,
0.25,
0.25,
0.25
] | [
35,
7,
6,
16
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__441"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
10860093102584397332305159890180815078359655834090113116822135234120518529921526006415156644305006449800907160304810802402113932145535484428558230084220318 | PO_1617074704874325048383266 | 1617074704874325048383266524292528936969183396818816904298555995161740365354122044291395153280542940253438456259132272458920306956750680589034725206345568 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,063.734142 | null | null | null | null | null | null | null | null | null | null | null | CO_9605878351876105092550736 | 9605878351876105092550736946497546669453679919887901535407166831334626219673470538935824734392679881330696248956706761475722914685572524284758918435167489 | 11555071773949922311057350174990994088959802425750024111800798887630027908210577166980162004094145253214541817992243588858385188187458253178011036367943232 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.09293973908,
-0.194042665974,
-0.000004240434
],
[
-0.75462286352,
1.005132446826,
0.000007481366
],
[
-1.92816538082,
-0.223329228374,
0.000019389266
],
[
-2.78425628692,
-1.009970436674,
-0.000009799134
]
] | [
false,
false,
false
] | CBrNS | BrCNS | ABCD | [
"Br",
"C",
"N",
"S"
] | [
0.25,
0.25,
0.25,
0.25
] | [
35,
16,
6,
7
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__442"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
11993894302300160828264111480703294157740320466905726445015872589840532595633117266503826236376018055625305239626956959920562091761653494082541856716031085 | PO_1678590791214412747502319 | 1678590791214412747502319247966381246615833046902023519610883361753461967581695803024416683026077892148658865623929287054261656136253335824168821803136319 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,062.110493 | null | null | null | null | null | null | null | null | null | null | null | CO_1736118428659834279710390 | 1736118428659834279710390813496150888883547648659251342061615222251446678145395386934811448138851444467863568468805023838034553476860901221417852386606787 | 2669055569724125168422248005783647419116283092534985242634674143246662657188301263629280005277502084321307941599121811703375825407663662109874979257058370 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.203426854782,
0.053741176003,
0.000002497308
],
[
0.605883096018,
-0.289128523997,
0.000002799008
],
[
2.144233110418,
0.530208617003,
-0.000003067392
],
[
1.367290926518,
-1.265685635697,
-0.000009469392
]
] | [
false,
false,
false
] | CBrNS | BrCNS | ABCD | [
"Br",
"C",
"N",
"S"
] | [
0.25,
0.25,
0.25,
0.25
] | [
35,
6,
16,
7
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__443"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
12163866611593308610957747605752000231122017555590778097001106241518262473070627326130677937255091944399797826880628852687104770054358059344385528613829366 | PO_4042950239547323506353407 | 4042950239547323506353407763782413199530034935863739093043551271958244264326946082665977867493023618489183362857023604242370550239130847490716939351117746 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,097.554847 | null | null | null | null | null | null | null | null | null | null | null | CO_6262643776156466135950259 | 6262643776156466135950259312786393022892425541590384298189552826885002349249551041217281182653113308473125551803578453993043339172046784258140588829863043 | 3463897339790929591973983528111834215439958603113798558417274690731731959519019614809014740188916829530233071505352359410311393333902974860488550666777614 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.865396697781,
1.72105803641,
0.000024947301
],
[
-0.759002413181,
0.38665475101,
-0.000021014499
],
[
1.096855712019,
-0.14231241199,
0.000048311101
],
[
-1.985349707281,
-0.68767931749,
-0.000125651599
],
[
-1.794693462281,
2.12334601221,... | [
false,
false,
false
] | CH2BrNS | BrCH2NS | A2BCDE | [
"Br",
"C",
"H",
"N",
"S"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
7,
6,
35,
16,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__444"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
5342802196602125476420646477565348027448960038573469851229936872440377660881606191505259393081856048869406416665230760488022515760762836707533764258246740 | PO_4138694022969730729939911 | 4138694022969730729939911589949409673315584133549080926053886295449499756811206698820918622588272310741307143218490983801538660251409117181716209851412083 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,097.069913 | null | null | null | null | null | null | null | null | null | null | null | CO_2149727926839007360565148 | 2149727926839007360565148238886455948048833658869715782058550561335646920300248735098415178113705561220798634101983306813408233695050372816817761520765317 | 7875252973576683368208030209614840008966552065874650246399939463871249887041127031130159757884777204946351231126600183676101581571339488844235044626239644 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.06200525662,
1.753184963511,
0.000004466371
],
[
-0.72544150772,
0.546850875911,
0.000013504071
],
[
1.09543474778,
-0.099880752489,
-0.000028552029
],
[
-1.86532742722,
-0.801955110789,
0.000061938371
],
[
-0.25853236342,
2.385876993011,
... | [
false,
false,
false
] | CH2BrNS | BrCH2NS | A2BCDE | [
"Br",
"C",
"H",
"N",
"S"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
7,
6,
35,
16,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__445"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
1569332104700702507504367033701164860407110628458784519864301356936176577360649950500152722266937815404044102350506811200388716295927573536762114315945318 | PO_3856362490506692839760834 | 3856362490506692839760834804124394140674225707720964878226519565138978520735076711630237618511287049118912854214895551502400716455278257228351994912042571 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,096.219775 | null | null | null | null | null | null | null | null | null | null | null | CO_5499354151263192506965709 | 5499354151263192506965709371290402451793591161930232525409488687615611303978975808886515713718997835936895514081151745624302191639299062980592503056149494 | 5754759096881155268062640287519808501024375785263566413501364806452251317317708432127386687965316356092663489832091481839231535238120459756477198253728670 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.147149136803,
0.195684672076,
0.00000360719
],
[
0.040695440597,
-1.274890879324,
-0.00000801671
],
[
1.287757995197,
-1.005347976824,
-0.00000906511
],
[
2.232554429597,
0.470987307076,
-0.00000165501
],
[
1.926542207297,
-1.900204191424,... | [
false,
false,
false
] | CH2BrNS | BrCH2NS | A2BCDE | [
"Br",
"C",
"H",
"N",
"S"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
7,
6,
16,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__446"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6903886587011839044705104940563791049201396531766900686214025757778389814308339055673239876817809678172199593584751943664947938509344301621762762574069214 | PO_1173139376436218036958985 | 11731393764362180369589854299943280006434917325062774920205928563605327584085440938856718293962901037649930274327327674567893060006600870657381191798019684 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,096.25768 | null | null | null | null | null | null | null | null | null | null | null | CO_7511034783587103949701090 | 7511034783587103949701090733272493964510038869843474734829564833856207090536885188144396058273217374686118066150435133521746238017564500434006211021734537 | 197762813138158135480869437200502394083325202100244291496691941222167652523434608328651731077393939149206736052221728899344064888376666291523299856410176 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.46134170289,
-0.029924254414,
-0.000011036305
],
[
0.32325853661,
0.457297456986,
-0.000037650305
],
[
1.33989602931,
-0.421907712214,
0.000017341395
],
[
2.91454255591,
0.032383118886,
0.000037303895
],
[
0.51733967901,
1.456160723886,
... | [
false,
false,
false
] | CH2BrNS | BrCH2NS | A2BCDE | [
"Br",
"C",
"H",
"N",
"S"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
7,
6,
16,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__447"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
3911242251920997217417251605412214603304841892796814824197777015595481172529980779415878245572414556952811938027063070827792405201789499050316267866077289 | PO_7025324535391447514016099 | 7025324535391447514016099451491138502149527565498699593520912827300174764618456682462320371503305560581632791603596343446827451056788625615508795242192860 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,095.606294 | null | null | null | null | null | null | null | null | null | null | null | CO_1051822753708240224490149 | 10518227537082402244901497466033631495088393130696830425695776049875798169536237561513817211269926799585669904282476244497893690196542008275104407144474048 | 11225039904874712681836139254996335245853789856211667996240360580931103315716351959490034643603875424987202165225827293436184267043657928899987297741162870 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.057910656193,
-0.718625198304,
-0.000025187587
],
[
-1.637982300793,
0.787579603596,
0.000688863513
],
[
-0.282253703793,
1.225238261596,
0.000687445713
],
[
1.170951496407,
-0.082291413304,
-0.000241914387
],
[
-0.143746675793,
1.85444125... | [
false,
false,
false
] | CH2BrNS | BrCH2NS | A2BCDE | [
"Br",
"C",
"H",
"N",
"S"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
16,
7,
6,
35,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__448"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
1691012422327733927807260068394479610970626205278824139856194936991557363242390361290857253303534356262366496076380075178660666627629750706902667294779075 | PO_8956449754671258482051306 | 8956449754671258482051306345073865802198978908271778756060545464939568984422638145574856903401905788501433275752159700390117729203876407767197397728756002 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,096.539753 | null | null | null | null | null | null | null | null | null | null | null | CO_1228448597494944744551270 | 12284485974949447445512701520779867401815873498963058696285832562747280387613776337820363253540802763151357888191059890686102718062727858538592848566641513 | 8249884028841424519762496828618751192024808595960940166606036592574922177961742360502476536590852662209659491591830273504826550499174723776458238434504571 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.089048953678,
-0.511523742577,
-0.000050687105
],
[
1.402745483878,
1.054600175523,
-0.000036685105
],
[
0.153554174078,
1.199234423323,
-0.000010838605
],
[
-1.157766546422,
-0.189734014377,
0.000029550595
],
[
3.357989741078,
-0.046392107... | [
false,
false,
false
] | CH2BrNS | BrCH2NS | A2BCDE | [
"Br",
"C",
"H",
"N",
"S"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
16,
7,
6,
35,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__449"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2167693770958304600458585848242852419869334604355047903720439848642407935427889116418930102197751811966760815042625182033127466193295705786211972723982741 | PO_1187801562210090894479825 | 11878015622100908944798255913207211204571263665243297261675374311797003044139384060277241427995747803578280293963096261607462937019697918894505001594292289 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,096.632299 | null | null | null | null | null | null | null | null | null | null | null | CO_8738395613003036568605515 | 8738395613003036568605515664224388628405193999304487699470509240753490227487627667178932077972266028758279946870056730667686529891300611239013507519108563 | 1074971357427171002642769466936013475530186249612298877492775617689916714583228453405169486104337041222264657333566309054075403592322828010999082490009977 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.059090592934,
0.237930855185,
-0.000049013175
],
[
-0.750852163166,
-1.073664156915,
0.000111626525
],
[
-2.093376694066,
-0.118714971615,
0.000073636225
],
[
-2.152002206266,
1.148690991685,
-0.000044772475
],
[
-3.145070486566,
1.60959073... | [
false,
false,
false
] | CH2BrNS | BrCH2NS | A2BCDE | [
"Br",
"C",
"H",
"N",
"S"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
16,
7,
6,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__450"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
7730653532633850119368127543506126488456080397184047543801274296549874370808012679235859446515225474548436334726118489720376808537377978540542727146263356 | PO_3332721553965813091541296 | 3332721553965813091541296656660606303093325401326180034608198723786933641910561720793305879977751899387894169455037395147979260302311107430115165950642613 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,097.011 | null | null | null | null | null | null | null | null | null | null | null | CO_4308270068246714871115376 | 4308270068246714871115376749917650369431862007770433899552057285592751195367218607704397586202874593788833036995814556261975704117239427225687955684798033 | 10822847811217545678621256428901558634564341836957138486372357556302266821138283686254935081153998225469766569595101890043319339939512552230078425145208308 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.031012742278,
-0.190237515093,
-0.000013282785
],
[
-0.727086064822,
1.113985037207,
0.000011956415
],
[
-2.069034039122,
-0.068368994893,
0.000013270615
],
[
-2.079578701922,
-1.325722737893,
0.000031965915
],
[
-3.012164115222,
0.50330543... | [
false,
false,
false
] | CH2BrNS | BrCH2NS | A2BCDE | [
"Br",
"C",
"H",
"N",
"S"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
16,
6,
7,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__451"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
3893219460545261962407301841346144798006959292185372490089828592892519167314920165648621239871393821273460811294573322751550179853842773192986031883078093 | PO_5943274007631874986943048 | 5943274007631874986943048065989989652642797785544887013004356345161353618755068551230199744688278307666372199996340163796379583147383264656568349384248568 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,096.020914 | null | null | null | null | null | null | null | null | null | null | null | CO_1197546041840474545936325 | 11975460418404745459363252608264923947814871272543439596139670547352972067306737248891991990110523470620194571043238730882245831742116104364073448025649001 | 3421639343408945047001994304762550836473318560146621995692693313259720983389771212872888182566251619452450907490817546192173792981469060258024821806005446 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.176900098627,
0.047730639269,
-0.043957922572
],
[
-0.595355360273,
-0.327569535831,
0.594378526728
],
[
-1.991943422773,
0.569328103869,
-0.058221581072
],
[
-1.456950666773,
-1.160161713331,
-0.169313367672
],
[
-0.579163560473,
-0.509461... | [
false,
false,
false
] | CH2BrNS | BrCH2NS | A2BCDE | [
"Br",
"C",
"H",
"N",
"S"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
6,
16,
7,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__452"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
8540541317912916615163797496715693605021536642081432352998379338038587708849241739408097774507535012837876133381596467926127844064546031151270906949121610 | PO_1929153014450107529931815 | 1929153014450107529931815540704035599916718835558500634075232507251050884133178909996476212590083189859096944685734406373052348078793928475584692440649393 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,095.149741 | null | null | null | null | null | null | null | null | null | null | null | CO_9863200096089220604222699 | 9863200096089220604222699719101484444411948932491270767770620030178956759163602463507514877810515195686982142490944086322140222550128864397558287385177827 | 2460737817419456980820695498614157222954735820013819787485369313140711628855751858619388700629665644832011850288751733319230737255873793016039744135781214 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.139803835002,
-0.05211496802,
-0.055957772307
],
[
-0.591192904398,
0.33107100498,
0.697802440793
],
[
-1.937924312698,
-0.55326829312,
-0.073087463607
],
[
-1.394218126298,
1.14855844348,
-0.184463240407
],
[
-0.958180537598,
1.46285109828... | [
false,
false,
false
] | CH2BrNS | BrCH2NS | A2BCDE | [
"Br",
"C",
"H",
"N",
"S"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
7,
16,
6,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__453"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
1953598904662898609912818199702132372097237065038042157836167413188963142890021921267472920391773670735624537083144660895889212772802235900127432026405299 | PO_1312778497136838715539683 | 13127784971368387155396836960386686264564432957407938971606135668053999566447353435924900571964918388402768669226234616727889988247334720089127246088832054 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,095.149741 | null | null | null | null | null | null | null | null | null | null | null | CO_2834969247713558293383221 | 2834969247713558293383221878848485831133574774761656830023194851836136444425304703389051596116480304362197106408419715336082924739809476732656986526185984 | 10952676237120614870357459109338448245849465884723966986353220679070058596510766971438458034760807081667675766001891633007285607143305692932399847460626592 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.050213083932,
-1.780159762402,
-0.208227045499
],
[
0.777223655032,
-0.528924269202,
0.366410698301
],
[
-1.112168582668,
0.139046886198,
0.108337093401
],
[
1.828349267632,
0.784572552698,
-0.323912287199
],
[
0.470510747732,
-2.5170186987... | [
false,
false,
false
] | CH4BrNS | BrCH4NS | A4BCDE | [
"Br",
"C",
"H",
"N",
"S"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
7,
6,
35,
16,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__454"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
11611424457014907841286846938664169257594833435312907305295852718648897123138575330641359784396438564558636882256584205560280413122166902737487013162046631 | PO_2738571569409172016338455 | 2738571569409172016338455203051251396118929873344756336274383290974981677435606928926858292550416344542774286671247813790449005416631116111159981395686245 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,128.732238 | null | null | null | null | null | null | null | null | null | null | null | CO_1922574801196630395472321 | 1922574801196630395472321533132712007083468117428733286073255340740153157541808008990112668668643914126547125940994905443431223816110061408211537904961903 | 5945400554225164184368487090696050708038981134520105796465315031357529419051966537830800765422802973707980148247568035145782958750714679753040761319678435 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.765346398678,
1.849172791557,
-0.035377220688
],
[
-0.669126816778,
0.460797151857,
0.416011392112
],
[
1.073624844422,
-0.219563056743,
0.009400397612
],
[
-1.936449659278,
-0.550657425943,
-0.132997374088
],
[
-1.743514373878,
2.22750529... | [
false,
false,
false
] | CH4BrNS | BrCH4NS | A4BCDE | [
"Br",
"C",
"H",
"N",
"S"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
6,
7,
35,
16,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__455"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
11076897764910161171249733451828963133975589211669558161035509212290567993268074541926386180073814223443576747545694711734296048889629080286932040963966730 | PO_1285224205111192195769780 | 12852242051111921957697806442544771139707405313713675298182472566568265227411641556047005303427639317548684614220331288091730144009217190487330783960505401 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,129.30482 | null | null | null | null | null | null | null | null | null | null | null | CO_8118078953052405827326514 | 8118078953052405827326514325542899725028106003170323609343317136911928805091078123311846436837160991519260075174948319254204357226197920212199117374392614 | 670928151906564195234243062229152467126769115698508947401689275711912507400440778524999200148443670901052945529200566030796242215366790362248431638869839 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.170106467283,
-0.376472012597,
0.130136962731
],
[
0.608595689217,
-0.915767404797,
0.509774225831
],
[
1.560275631617,
-0.341922400297,
-0.421411603769
],
[
1.869656977317,
1.462300236703,
-0.352936840269
],
[
0.776060800717,
-0.517134002... | [
false,
false,
false
] | CH4BrNS | BrCH4NS | A4BCDE | [
"Br",
"C",
"H",
"N",
"S"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
35,
7,
6,
16,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__456"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
3416456504096308612769931717929221892697756905059330170407498155697733671836973733796695854226288467262402822340527700312477241004356606826338786343458907 | PO_8886921308708457027259081 | 8886921308708457027259081966716574723105903021306815522249908858663753123357881758458933786918915323330466579015560815989943250273879368111285993687875434 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,129.967989 | null | null | null | null | null | null | null | null | null | null | null | CO_4572657343688138356945408 | 457265734368813835694540809841167121377979813381278114885926169849059574504372082023065122024972542641262629978766011404073793741575522999369116084208448 | 12168728210111631860775968212103924134200995549992239716065634925708926875082804681341590159627193766835457743535604316332284469095200810270242548971108324 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.335152815798,
0.509908378399,
0.044133235438
],
[
1.416291937898,
-0.879229037401,
-0.360933214762
],
[
0.233684138598,
-1.130754705001,
0.358436735338
],
[
-1.270553512302,
0.155472195099,
-0.007160728962
],
[
1.421760373698,
1.47863353689... | [
false,
false,
false
] | CH4BrNS | BrCH4NS | A4BCDE | [
"Br",
"C",
"H",
"N",
"S"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
16,
7,
6,
35,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__457"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
12488907272372439241093175702397515650043104963163738857675799254371951010059939385390119573749615660741068472697185449118271054023168796471698628846122087 | PO_4457455447382379163084282 | 4457455447382379163084282051053691190681060752542783980988994931576228459625115022853155865942863703276621690923883428778380638221808580779220862397375607 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,130.219231 | null | null | null | null | null | null | null | null | null | null | null | CO_9457852023558665805580580 | 9457852023558665805580580974016304113770734418844797770205223643372147817252352158101555446835203515357111507170233214480132051871087762480050673961854138 | 128578268672425474377835125067408454226607622734455561260056509412793172595832840609202703185835449225999765331940886796915582645634511740255240360220846 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.13446919313,
-0.245184825303,
-0.043022711894
],
[
0.72099828337,
1.048067751097,
0.174948746206
],
[
1.98019867617,
0.160301390697,
-0.409165784794
],
[
2.42076850047,
-1.036014844303,
0.293125999706
],
[
1.99185699627,
0.077194732097,
... | [
false,
false,
false
] | CH4BrNS | BrCH4NS | A4BCDE | [
"Br",
"C",
"H",
"N",
"S"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
35,
16,
7,
6,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__458"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
12562030304291921842527010677079354373114544696913539500839984390807168890462850365987605701367107353447565951022409807805572419706520912441893101437500663 | PO_7246464525321271497345998 | 724646452532127149734599835698627686750901178470920781652830005415941070971243617027528841922017092059268411216303051425698148670619773165805693250225181 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,130.441929 | null | null | null | null | null | null | null | null | null | null | null | CO_1157605500653797942424155 | 11576055006537979424241554608659973066268072278541167436416315232082130049168663570860383743107237053050871089074280106142911342007909516299978480485209753 | 4396538568866747697368909728124404446826373429107664065496932210442155854592709794963630405274276509166173965946655737353836583006915451273833494603311749 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.101818096734,
0.023246370223,
0.053705172325
],
[
-0.848870728866,
-1.001331361177,
0.000682277325
],
[
-1.919406647966,
0.394112346223,
-0.585599776475
],
[
-2.054878767366,
1.539667842623,
0.252188226725
],
[
-1.558354417066,
0.6886067119... | [
false,
false,
false
] | CH4BrNS | BrCH4NS | A4BCDE | [
"Br",
"C",
"H",
"N",
"S"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
35,
16,
6,
7,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__459"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6890100364874152510068503686598560890949576079240279089827510637435485516998094079064474438767011319766568605472001586755128312746023202884522542757759328 | PO_1571407892061427639777880 | 1571407892061427639777880187290009110189199681103043338630115825019612590381629749596384923765518986945782439653617805251661658872551508312443765027799511 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,129.088408 | null | null | null | null | null | null | null | null | null | null | null | CO_4488319239131881392930027 | 4488319239131881392930027402030979744987341917245965474964230140557504062923234014437504659285524907890676767097835632811798942832502900068842698716948156 | 10331324185672594721162830125197919418992598910793686871894681372260714013512124046586802142165130371301433071654767766443634972432710611693568963420228680 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.174419414806,
-1.141735936315,
0.310509003195
],
[
-1.789143622506,
0.514608824685,
-0.306827069205
],
[
-0.313637441306,
0.922957362285,
0.446465781095
],
[
1.203059417794,
-0.152009893615,
-0.036698619505
],
[
-1.378868968606,
-1.8489656... | [
false,
false,
false
] | CH4BrNS | BrCH4NS | A4BCDE | [
"Br",
"C",
"H",
"N",
"S"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
6,
16,
7,
35,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__460"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
10644888384787746846202249003351069110252633918136363397198551326621157980809268158861388790540029620263408181611860077912701720001168232288333584914840306 | PO_1117209179628639126026472 | 11172091796286391260264729623840749566028080543542905269421706110726131390839583689131772577612088697618533788431331940170943383316446225163288365399569327 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,130.039636 | null | null | null | null | null | null | null | null | null | null | null | CO_1115478911054764310423648 | 11154789110547643104236487868285556428806921710447209441844001175778288576723221562072683341634464312600737488930028681738441466553185422731498857578319733 | 1399362963080147223590438879991344907653509075458794203493239858222679879558276501671042381757169389275928007492421326698096990210029818775358526100821079 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.152476102226,
-1.117852356803,
0.143506292966
],
[
-1.854400916326,
0.509978078197,
-0.255268352034
],
[
-0.306599304726,
0.896473248197,
0.575551086366
],
[
1.232195843274,
-0.140814753603,
-0.047622440634
],
[
-1.405415500326,
-1.7179988... | [
false,
false,
false
] | CH4BrNS | BrCH4NS | A4BCDE | [
"Br",
"C",
"H",
"N",
"S"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
7,
16,
6,
35,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__461"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
5431820548207158989484743023060980108460112705491100312359824283266801111540999743694503796646615008064725564625456643692980544521953326196004563947986072 | PO_2654860602022666299064236 | 2654860602022666299064236803893660536090728659962112614825499994103360274958082330235065158721686454591190460886558017347665447248426546581996205549536278 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -891.578859 | null | null | null | null | null | null | null | null | null | null | null | CO_3865726913365714105435584 | 3865726913365714105435584174669919557626267318185543328304755521613122235552562412824797748335325892663238800195768092741428544366081577510847522484312672 | 11163605719043766573043058181809680643312491119505572640055750501675456168097179133446971391889675008629017665246568651287555318548482564809768093543084459 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.208104718477,
-0.076354713985,
-0.000007244566
],
[
0.678588515323,
0.017900631115,
0.000004791234
],
[
1.513297701423,
-0.950170283485,
0.000027488734
],
[
2.359363315323,
0.683287504615,
0.000004621934
]
] | [
false,
false,
false
] | CBrNSi | BrCNSi | ABCD | [
"Br",
"C",
"N",
"Si"
] | [
0.25,
0.25,
0.25,
0.25
] | [
35,
6,
7,
14
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__462"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
11164349036273569227624105715913997477200374171615673051327395100143797225235629707036183798054766170930024130602609146689943184869309487809778704298682896 | PO_6070380491344095113531590 | 607038049134409511353159097060946922486593886399771475399952679441506807735823590553990863008895742536524251675665634977103920308251931272296363816839910 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -893.331735 | null | null | null | null | null | null | null | null | null | null | null | CO_1292123116092578621099608 | 12921231160925786210996080630766052122024491500539684239257373495989112279566002511113679730348203374332679218715477810217719225743838588393042999417518194 | 4355191596035676273135960499710697714357637697985086316411829969504313697527439421219079295776559722500581485621729380356300009442919310940633125189683922 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.082649999918,
-0.175460319193,
-5.8983e-8
],
[
0.797881435182,
1.056907191707,
1.99717e-7
],
[
1.988056540882,
-0.275760461893,
0.000006296017
],
[
2.939980419482,
-0.988373666293,
-0.000007424683
]
] | [
false,
false,
false
] | CBrNSi | BrCNSi | ABCD | [
"Br",
"C",
"N",
"Si"
] | [
0.25,
0.25,
0.25,
0.25
] | [
35,
14,
7,
6
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__463"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
9583237293157257970087930400967233143485185679517160160738063289959244403155446293974693649391603411474792716341075146485913958441495976440918302217272350 | PO_5571541192660333094459656 | 5571541192660333094459656960728864641295019386056367632047349708595402541431102848107751659037431295213813669024909946632669490873517678714996076955885006 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -885.270498 | null | null | null | null | null | null | null | null | null | null | null | CO_2631554051003179293473804 | 2631554051003179293473804897257608845419851281582402600979984214196968442322741341955851136694904400899754160473553049055148993273552149648265848350527998 | 8324194593912312933432268945672246448739871739683115591250454210295033872421353555081290103254644738767324601638548018630520520379966037145155952819109806 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.239022604773,
-0.166996376669,
-0.000006462221
],
[
-0.323376877627,
0.832607689531,
0.000037929579
],
[
-1.805303716427,
0.159346503831,
-0.000008958221
],
[
-3.562207035127,
-0.244834674369,
0.000019123379
]
] | [
false,
false,
false
] | CBrNSi | BrCNSi | ABCD | [
"Br",
"C",
"N",
"Si"
] | [
0.25,
0.25,
0.25,
0.25
] | [
35,
7,
14,
6
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__464"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2455112964281856026540481526511548950945982718352904355980591018477188542735108083160200576972505950746018569369453531568249359254202863877895739390105611 | PO_1285077645439102553275582 | 12850776454391025532755822813880243421439768566669008271124167325495116516653474904065198595959032108568810092035746608767166834148154298321757856284309463 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -924.707143 | null | null | null | null | null | null | null | null | null | null | null | CO_5346116238285930447503470 | 5346116238285930447503470162066353160654108452884354135248806226793775302081956194101169335542799918150201861140263209145200691637036513656026747212386538 | 12078129660160879961139780418328703856967541034166690430906099454963745606232282654712502363733355212184794787951828816199485018723470891570595676982403482 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.247940577029,
0.067617981674,
0.000002980172
],
[
-0.633158932671,
-0.106859819426,
-0.000002205028
],
[
-1.343429277071,
-1.157252056326,
-0.000012723228
],
[
-2.356174564571,
0.380331386974,
-0.000001137028
],
[
-3.054508840571,
0.7494476... | [
false,
false,
false
] | CH2BrNSi | BrCH2NSi | A2BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
6,
7,
14,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__465"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
904380610018909274997657073147513717724907665621143577571713704296768266489800590485803682332297053624750877795321849468665014091683970514728990760158161 | PO_7655490654373481824618534 | 765549065437348182461853455777057931906108839882146036966227984709230860359472572931702640459741974460530025158374902466115460117791970177682199487010121 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -924.064655 | null | null | null | null | null | null | null | null | null | null | null | CO_3801086424278181385380045 | 3801086424278181385380045576040341835540892561985692716302420383819841205312652875775201941065170322524679786573816598360555273275048745568947238778046511 | 6877481991864269570776857534307361296789479153552801467894606797475263555121422273928885403400384777482810122410951857416923568527746128931672000991472995 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.085680558678,
-0.528944864123,
-0.281510159087
],
[
0.532817038322,
0.283379249677,
0.232513692313
],
[
1.021084659622,
0.304109036477,
1.399599545213
],
[
2.194902622922,
1.226654329077,
-0.069903822187
],
[
0.629396148222,
-0.15795663372... | [
false,
false,
false
] | CH2BrNSi | BrCH2NSi | A2BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
6,
7,
14,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__466"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
1651887312957195255671457427762591887211613955868592686479416824082978107678426371268129949063827225421362507274343849098579818477636227815418392537671618 | PO_4398155147339623269263072 | 4398155147339623269263072392854283334448786462879052098656041939000003019890302052629696002705003079830635643113361479761905908403040176006556004653711215 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -924.10803 | null | null | null | null | null | null | null | null | null | null | null | CO_7664738401926313196384302 | 7664738401926313196384302969006208514901629827529374450207213965359191214881876031155520940713402797648349005053324286980688140303446404638810408887927936 | 10325154622451737719834424486161342217380645548988207437125845904725775701155504499574675698802266658253811122169817176967171400176400315747888769435053993 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.223341070518,
0.063012657786,
-0.000051922709
],
[
0.947499375882,
-0.096513007914,
0.000026501791
],
[
2.344985147782,
0.739219279486,
0.000099875291
],
[
2.588849328082,
-0.842337879714,
0.000135342191
],
[
3.042604391782,
-1.24824987681... | [
false,
false,
false
] | CH2BrNSi | BrCH2NSi | A2BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
14,
7,
6,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__467"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
773029273210478293713426893164963569990905511506675607879602631064704601150104427815642249608954956487806509807084792772860040806850496871358397624590458 | PO_5982319026721432402686837 | 5982319026721432402686837352238861033978424493768002999544191499456945942851787991501428954183508738361827201399158838980978152254887552428988997488832119 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -925.058986 | null | null | null | null | null | null | null | null | null | null | null | CO_1673312165576322007671825 | 167331216557632200767182581387363419805786421620543332948029026169216715342451084843366890484119179553191973623473612863097493185312270574523370906823077 | 12009009663385323524732991545984378337302225909172666954968744375978607468227431686138505809961066545094472927586468021197612311461426861819945607869595495 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.041686828381,
-0.442001467964,
-0.000070600684
],
[
-0.434192129119,
1.348007304136,
-0.000222877884
],
[
-1.837264440119,
0.294621176336,
0.000121185516
],
[
-2.939350360419,
-0.360180044364,
0.000619359716
],
[
-3.400489653419,
-0.6565709... | [
false,
false,
false
] | CH2BrNSi | BrCH2NSi | A2BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
14,
6,
7,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__468"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
7547890253573506913364400946727336616857863633137568830383453869987268126326149864901167007080725631094020875388549120207950061168516353931914813011722935 | PO_6986218068595184197880938 | 6986218068595184197880938756021017031171706164456533463265119658580321316796836387586694508777131091735886308364243304884142441562691843409761747063314354 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -927.371981 | null | null | null | null | null | null | null | null | null | null | null | CO_9303778890373077693968951 | 9303778890373077693968951139001922379945910934876534315954606196086686463777951000405427757057723739844410412054435033639108218957674173969507423269798157 | 5877920599371955791399419718654440662766591058086393432184643973803894734562379485423260827768780038191408845519994511792671905353540372092048172402883882 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.148652705424,
0.215338603888,
0.000006092124
],
[
-0.711090326176,
-0.993475334912,
-0.000015011076
],
[
-2.166520524876,
0.172798263588,
-0.000022438576
],
[
-3.083675133676,
0.883363323888,
0.000017231424
],
[
-0.782096778176,
-1.80743569... | [
false,
false,
false
] | CH2BrNSi | BrCH2NSi | A2BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
14,
6,
7,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__469"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6120729784527611572387529131603143821228169840019919361982265042563441404926014742772436531469689467806178775353434471847538345643234260456411674212162449 | PO_6761822388296603631611970 | 676182238829660363161197031522689895287753129034636016655924657641358499607845393339646538090656110136379831203173614175209274993477115169451900643546342 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -923.580891 | null | null | null | null | null | null | null | null | null | null | null | CO_2911500567489745285056181 | 2911500567489745285056181018570146964671963667166336994633686856189159052425532722118369582206898046218020846867905362804323828654032281517608453962862438 | 6599466521373781529122756377610480520229822048787141902367269517796514497710375987110324756990497953365830601718357845918058690993920193775490518928229340 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.23310147849,
0.484012402215,
-0.217052541193
],
[
-1.81219791849,
-0.109308047685,
0.210161525707
],
[
-0.29480298449,
-0.886353037785,
0.134088538407
],
[
1.31160431861,
0.100079557915,
-0.068746933593
],
[
-3.79722149229,
0.943237642415,... | [
false,
false,
false
] | CH2BrNSi | BrCH2NSi | A2BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
7,
14,
6,
35,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__470"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
9109357463332016242071420424892038959547685604765080213246810476675811349610571596444540765612262771913892062100300670336341388064952097343585920694550188 | PO_2260449661455531527444964 | 2260449661455531527444964336103463380886064281184417952510631613709036273314866017665585356055676214376830700745444465664600059633822200107639159401530612 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -923.184721 | null | null | null | null | null | null | null | null | null | null | null | CO_1259853482667294563292143 | 12598534826672945632921434225796810058078898059759157146517936292542606972129051896491025511046053108143690069585274640839441207862865007164059008758581151 | 6413106250445553427425885997892644069434973354392665900996166750441520078652517274322936922661497265484592848997144550249606861712730485483345894493354650 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.25208947431,
0.601600868207,
-0.000004714304
],
[
1.86518019321,
-0.123198532793,
0.000010658296
],
[
0.23342386961,
-1.069130045993,
0.000056693596
],
[
-1.27816339309,
0.142943066207,
-0.000013907704
],
[
0.17274252601,
-1.701145659893,
... | [
false,
false,
false
] | CH2BrNSi | BrCH2NSi | A2BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
7,
14,
6,
35,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__471"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
10224741862833942622215672717972258609877120322757925559229614816579167519792360254597261236548291708859641691689571317142682084350458190122208362559963488 | PO_1206684814851153246893465 | 12066848148511532468934654399645067544444823663374731669595343285995578007526428531235672821337555942170834453057571415485717986930079402513665152544575064 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -923.175632 | null | null | null | null | null | null | null | null | null | null | null | CO_4674298969710760072392530 | 4674298969710760072392530718987695455626176884615032734422686840189618516384762593763092125756258101186681125879445623315502082932391826421359238227580889 | 5830761810074987944206254118663914479385854403924247410862577258974326184279099832801436948815306998085209410549391371182476242238639944840853157353481866 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.225200755921,
0.683418004694,
0.052736380088
],
[
-1.694248784921,
0.680812615694,
0.860918996988
],
[
-0.415173643421,
-0.084026698606,
0.019132691988
],
[
1.331304645479,
-0.361898792506,
-0.315205066212
],
[
-3.398804665921,
0.144589724... | [
false,
false,
false
] | CH2BrNSi | BrCH2NSi | A2BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
7,
14,
6,
35,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__472"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2416368086572013052602563479819983091257593630569388593869975981906883444011453097984495043909958368284314707439671825928260682827794227769364945642798150 | PO_2188930444288872194624161 | 2188930444288872194624161886772190669566611667325537379393219175734220527198757135958926992251428936810157292452929819119528047504188623795122218284173900 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -921.809185 | null | null | null | null | null | null | null | null | null | null | null | CO_2828522248260850820536564 | 2828522248260850820536564521231192244512165867304645145031966924521936935087111690012986514775803827236392435415109209114799784073185862891463722221016541 | 4253351048733820347488793086046003882909842311089551959710797837042264350932330548100744939193495390642801751481225287108804674655168931204369282910828990 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.251120594211,
0.147539163991,
-0.237408950009
],
[
0.539280705589,
0.672766886591,
-0.039360084309
],
[
1.660498125789,
-0.529154884909,
0.568727488391
],
[
3.300686637889,
-0.540490336109,
0.306454078491
],
[
0.812939263989,
1.18794553939... | [
false,
false,
false
] | CH2BrNSi | BrCH2NSi | A2BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
35,
7,
14,
6,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__473"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2661235802768342738088085756822373328085425791284064917307880717939835092591417207690371919740968408385245750968479723738058016373213445348043622671871582 | PO_1123430229168068155556439 | 11234302291680681555564396247626239016398683265546143938143758931148558764906694589679381149191238874580814353079258780495245252772985141109269914878139369 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -958.525454 | null | null | null | null | null | null | null | null | null | null | null | CO_2255970502640704650465183 | 2255970502640704650465183994319245248019199714067277650881980669368647391083364827371710708623303174044091272628039062695100337312498413686718016615658143 | 6508166511853566242321970535134765909702409010157442815565216106689646081436500537027422370826801210629073322082713511634396770573729819912409822243854833 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.071717441104,
-0.746448577285,
-0.000478400817
],
[
-0.716533632004,
0.600646314715,
-0.000328748917
],
[
1.104748918396,
-0.141203116285,
0.000350500283
],
[
-0.949831390604,
1.831519608415,
-0.000595185017
],
[
-3.401490310904,
-0.074073... | [
false,
false,
false
] | CH4BrNSi | BrCH4NSi | A4BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
14,
6,
35,
7,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__474"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
742682856630583966716969103337551506617023174336187409861422489570348346428514273703247905467029243848500421011640297175007413488879047733880615250874332 | PO_3049912052496367125355546 | 3049912052496367125355546891015528567859556313931465748903585139138233011355058001873652668201991939729976318166770553742128007808851625921327377444825203 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -957.426032 | null | null | null | null | null | null | null | null | null | null | null | CO_1181226336926068738720340 | 11812263369260687387203401945177768887280174094610932197074066547971530872920388615924455096690670259420030763818532422768627366066917488139932857465399803 | 556613295140555746032918323957036739100182407508505753577191362685697677208562173788509755673448551554249317005151104458730832111245021180653286565925298 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.002166616431,
-0.214333432084,
-0.442339999089
],
[
0.177261447331,
1.269950809216,
0.445235505111
],
[
-1.031251729269,
1.066412458716,
0.793726956511
],
[
-2.156417129569,
-0.468931309284,
0.579524450311
],
[
-1.444835323369,
1.9579835982... | [
false,
false,
false
] | CH4BrNSi | BrCH4NSi | A4BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
35,
7,
6,
14,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__475"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
11003283398530415126116292873631112491284312075625971343138344178340037585243074967572646210788095762276064661802868738813241354083621757947399037998046323 | PO_1102310219966164945913513 | 11023102199661649459135130992423358937196689130883955514457354152329462477388273936805885084073886021577357360972505793988165552704166814148691343217763821 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -956.31861 | null | null | null | null | null | null | null | null | null | null | null | CO_1012559462727104670556907 | 1012559462727104670556907928633975657094915095295824992051726954852346117761587680811022408184125404686603485274204265325358676852040276626668436594324467 | 2828545050917459728353249937599378381691810936689131483567237558006463800164243012778408123899265261516413533831118461699755482490726174247913012898320429 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.31268732108,
-0.157497877401,
-0.248895935694
],
[
0.34796573682,
-0.599403764801,
0.667729280806
],
[
1.48007254562,
-0.317232839201,
-0.149540939894
],
[
2.60171575662,
0.869472091799,
0.398072723906
],
[
0.23547468712,
-1.613422383601,
... | [
false,
false,
false
] | CH4BrNSi | BrCH4NSi | A4BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
35,
7,
6,
14,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__476"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6172889265533115526913463242241166490193429041897493918409430340272153994488233313769070142132728478843312836325782807224292257995377702037538653975579392 | PO_2296099533196052131267161 | 2296099533196052131267161385512818295411915780003036334589335296701464433894605511745054353986487617123455954955431633323447125237235651193120941969047326 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -960.343011 | null | null | null | null | null | null | null | null | null | null | null | CO_6381674263808136277182422 | 6381674263808136277182422176560132682897480914088886519243575595078061196399445025556945433112891716707911396201712989104627625789479789170351484660702307 | 429661836280628267514996045456361912510962531435085747028444972189636791532528493196628508996928697697999551445319357288291261208766608577763241655660423 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.317973707987,
1.164409844784,
-0.013668202383
],
[
-2.239276249487,
-0.098749266616,
-0.012171636783
],
[
-0.764853777887,
-1.047899375716,
-0.003308185983
],
[
1.100617280313,
0.215277675984,
0.005843903017
],
[
-1.442589936087,
1.8436650... | [
false,
false,
false
] | CH4BrNSi | BrCH4NSi | A4BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
6,
7,
14,
35,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__477"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
8514032614319034214993240584544062519294192430338012666056404831205308002215936607566196010850388515441694721290750356765626245853603503429648252612542531 | PO_6455582798717435257140831 | 6455582798717435257140831258289282098860614303010952298079244797568464151079681656412167113964008131276894273908900536940199526373300302459247050990504410 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -959.484546 | null | null | null | null | null | null | null | null | null | null | null | CO_5091335659360441565191990 | 5091335659360441565191990124875328146519984125324269014064234605186014492901132843764938763070187273192409706485035006766372144542923037419249539823285847 | 12322867708012862198458373307992360359057517925084144901886660971684421890565598917301800675360791511942265183609579925557878728644761460669385457061123454 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.897676877597,
0.698254168712,
0.00527150832
],
[
-2.169015004197,
-0.540845255388,
0.00578465252
],
[
-0.639466043197,
-0.965032431088,
0.00307176642
],
[
1.175178095103,
0.322934596812,
-0.00317573498
],
[
-2.270871807797,
1.607940792812,... | [
false,
false,
false
] | CH4BrNSi | BrCH4NSi | A4BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
6,
7,
14,
35,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__478"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6504755200033286639962853298778691889685160705794040574767528790687429201977120925429602991265831331232516893991766612492596643393244032899103762867702069 | PO_6553547785587022634400262 | 6553547785587022634400262363205861907038716312061651507307101705007924442188748113783789563813934712959260446715683752251594957143563187600121911078707367 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -958.176168 | null | null | null | null | null | null | null | null | null | null | null | CO_7527285102655909643009217 | 7527285102655909643009217266122971577060384780683235224874267188963435195419803691614111687325509604695083793896924955029188829307371138202867204099441091 | 59850969318101153332195303459930608555940877385038226981090978435045764829536394230197550430094084374586236002626967617768757774983580146889658353152741 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.317079936176,
-0.435040497276,
-0.002999991516
],
[
1.500409393476,
0.946952881024,
-0.001775638116
],
[
0.157025243776,
1.292157978524,
-0.000024938616
],
[
-1.179377534824,
-0.230268677276,
0.001465839384
],
[
1.770463009576,
-1.820212950... | [
false,
false,
false
] | CH4BrNSi | BrCH4NSi | A4BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
14,
7,
6,
35,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__479"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
13111967166254970191776009480935464586639265494419816865279482304078730636122879505250738155387624906314910648867292393432846784220140468048215183876367987 | PO_9424330022203442539324468 | 9424330022203442539324468839673231726851789446942084757874172600550096128777920353039004393208118502529593235882591819645650426974843724784805735792411565 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -959.000837 | null | null | null | null | null | null | null | null | null | null | null | CO_2644545703225941941658573 | 2644545703225941941658573123901596278215363593556062666178761160397458579320839234140398994310945868798973461466148564000653828773481798695172550799946741 | 5448233806338249781352258589330111800051192823367431577028704097260419382508443009315611948813307254499705273728349294307970882166152052789592230845357875 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.323444061227,
0.300355740718,
0.012532072882
],
[
-1.310185862227,
-1.169773841682,
0.018613837482
],
[
-0.072999544827,
-1.232698669082,
0.011104317082
],
[
1.160489700973,
0.290088811518,
-0.010054300018
],
[
-2.045710441827,
1.087773847... | [
false,
false,
false
] | CH4BrNSi | BrCH4NSi | A4BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
14,
7,
6,
35,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__480"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
12900185707550310481663818855850074718694545228021330511417606442434473234742858598138369600552073668996488745826197230210498709333595088761758195243933113 | PO_5635242669332810985204221 | 5635242669332810985204221074419332406102974794134528783548490385727464907006370984540407033630890088765615999928914609821678379454954507806031306102664497 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -958.220278 | null | null | null | null | null | null | null | null | null | null | null | CO_1052617865414241001837680 | 10526178654142410018376801741142767777556344612904896895851323243388491499325365166107085643062643635318153245162577829053725176216327893081072967321625491 | 3044478056157218931677605022767761933586102981687196633147082284357506379674686105432782084241361159271723095105363765301076470194011365117518519288957633 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.16497616649,
-0.098722503585,
0.049822344395
],
[
-0.59070534391,
0.458236449815,
-0.635247290405
],
[
-1.47247341521,
1.124229977815,
0.292296393795
],
[
-2.05631899051,
-0.493303068885,
-0.004609407405
],
[
-0.41908866691,
0.936045330815,... | [
false,
false,
false
] | CH4BrNSi | BrCH4NSi | A4BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
35,
6,
7,
14,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__481"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
4280022486661023582296504390215745491233923050670587574460981554072868031606591889162784209445300058985433918993538449306706095093807885958072302195040359 | PO_4219667212106320086699309 | 4219667212106320086699309575176575651106227702822734421293789613396418888241519073034343241325466489336594759587364417736157129215056364047123939059784835 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -959.689475 | null | null | null | null | null | null | null | null | null | null | null | CO_3420901867088626849556675 | 3420901867088626849556675261103512205928974708114625186349268584506241803902114443685281491667397952430629311899528923872462980345944449149255991349427257 | 8866382026266417115689863801446584856348268670694326022840783061867488518382380136139877117757478039724378214595413643760539846718306814594410191806659067 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.161313609271,
0.085916268086,
0.061139888723
],
[
0.941119812829,
-0.617690119414,
-0.142586946577
],
[
2.170776768729,
0.435392539386,
-0.755610096277
],
[
2.235695622029,
0.330820129786,
0.747216398723
],
[
0.949710756629,
-2.04173803291... | [
false,
false,
false
] | CH4BrNSi | BrCH4NSi | A4BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
35,
14,
7,
6,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__482"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6182578127265880992425527036671336121200934527416642964746340221012433118439831163893230960184616391430075256155887504912213980298359795821208625250816159 | PO_6162540930192440294440142 | 6162540930192440294440142965766481047523116378756456113589419211712118343632923954942224346768688930305591463450694276288267004510289284821637966855128540 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -957.120231 | null | null | null | null | null | null | null | null | null | null | null | CO_4875697990126613442450230 | 4875697990126613442450230150930433089629144341501325438029868730315674853014131798356527956813633326591066928167387153767108936059628637216367271320175898 | 182110130199750675924476834819588177422659698293902991152090278653120456133765261398491075645723185825605367847391131629402105575179511717866111065705582 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.12433465849,
0.008029175317,
-0.234975251707
],
[
0.49544886421,
-0.202667577683,
0.709858256493
],
[
2.00575529301,
0.610291831117,
0.239841114393
],
[
1.47788203131,
-1.162091143383,
0.136659160293
],
[
2.05683313291,
1.355890706917,
... | [
false,
false,
false
] | CH4BrNSi | BrCH4NSi | A4BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
35,
7,
14,
6,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__483"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
4263340670973769658883217861505139583533574816486087986028918849895791624176140005422953246350793244081271751123388963467986974579143621085731839503181334 | PO_1018161699223722344286131 | 1018161699223722344286131183293692587276360562696277585860902760967653769063815704096678258105846206214843266259757412545067408577358882753353938158797406 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -957.313459 | null | null | null | null | null | null | null | null | null | null | null | CO_1258419658762234563307434 | 12584196587622345633074348206637179637110571332344672484027696575754368780689971637859506830532998399767100174091140648665023842433025486316181078672510866 | 9796254921996707852724535584952353785446180956788145677434090576514234201078760096396164802215538998556301341598411923978089545068981927778711884423492442 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.004080808206,
0.889032740984,
-0.365913271805
],
[
0.755554742806,
-0.396251242616,
0.040538408495
],
[
-1.079993369694,
0.078205853284,
0.103492601295
],
[
0.935311135606,
-1.722070981716,
0.064366599995
],
[
1.623707568306,
2.035421177584... | [
false,
false,
false
] | CH4BrNSi | BrCH4NSi | A4BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
14,
6,
35,
7,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__484"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
7949161492673138973186399501493748641292162575413804207151792492281207818445673471068285738993217292796272215081394152715155053000934574358129010397063080 | PO_9304978065377346127230654 | 9304978065377346127230654569765111634782078687396333589309348681524699382317099031056736564351531761901950481189375063056397813568811634228306781144429882 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -960.480293 | null | null | null | null | null | null | null | null | null | null | null | CO_7733464267370285675504467 | 773346426737028567550446721019040881617569177385693313469218544933805738270734568066660144329077107178735888364361940296932563065407852672539123590948720 | 7226044817179646769816608281981622621510502392440139717085156034974266770276074332840072720850942382586556453985905839184309443272476056157690835395899484 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.878383710387,
1.53060947792,
0.00056047441
],
[
-1.101305920187,
-0.15424373958,
0.00015825051
],
[
1.121536453413,
0.04750189972,
-0.00017884279
],
[
-1.965189465187,
-1.50179896768,
0.00008332021
],
[
-1.560277111487,
2.09386637692,
... | [
false,
false,
false
] | CH4BrNSi | BrCH4NSi | A4BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
6,
14,
35,
7,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__485"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
4486846207358693095851791152358000118378075150654678926004312692608623055830493197665463724775917113837975435666826831835118177951222084564846039246674152 | PO_8945226653929041108961537 | 8945226653929041108961537987479780394110559142354976984531714895089422913123327339814862680102206581834383252742060694696024573613184363214551688382527651 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -960.27071 | null | null | null | null | null | null | null | null | null | null | null | CO_7693809254890324641553053 | 7693809254890324641553053815235848408266614186091026347399987480661078003696515898679211063558799464530815719807088867284975992719366542854205674879598723 | 12657321195157018896203823238318008105721532574672281218627362319732105260874775695093179766619721627296134857181089577464339862332402459340003573617853158 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.102329788668,
1.366116115795,
-0.034611351206
],
[
1.113089000268,
-0.008262129405,
-0.003617082306
],
[
-1.095358639432,
0.098103986695,
0.006479102294
],
[
1.552316836668,
-1.660490748305,
-0.020794412106
],
[
3.191258864668,
1.2917008306... | [
false,
false,
false
] | CH4BrNSi | BrCH4NSi | A4BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
6,
14,
35,
7,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__486"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
8779725198283633969760929177255409779253725872836989076741069268637164360381672170417555305518620655958566538936948965576675715825148494598025812656991484 | PO_1166467111462875429786188 | 11664671114628754297861886784399572845132719032789675208377083287867588097462742698406745855286864880246217011916203548778098877469857172691367389262893664 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -958.962142 | null | null | null | null | null | null | null | null | null | null | null | CO_1096874001293468899278969 | 10968740012934688992789690223020071007757144474101242358922983031605303255139448850261062555493667827808787172969780897455988873536975238469293068556106975 | 4490926755902603407715404837825229584163102068635500039558249101902817077838757134274316275705558281844220329234521398494753601130816519531095037247024872 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.043739944014,
-0.242929243338,
0.047964874628
],
[
-0.707289866986,
1.228083012062,
-0.419502957072
],
[
-2.108941870986,
0.146185311362,
0.186187756528
],
[
-2.091387055686,
-1.164043524138,
0.285070290528
],
[
-0.701008118286,
2.140079172... | [
false,
false,
false
] | CH4BrNSi | BrCH4NSi | A4BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
35,
14,
6,
7,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__487"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
3697062388969254646175787491405708892541201949520927760564970909335201592476608966154506441417893429210365244137557136205570477765708677383301318874971224 | PO_5634366178436835750749695 | 5634366178436835750749695868251064100159698819045133007062283381145603242115534682442636797144673604454120873665094899455662288922584436036910849692353313 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -959.693992 | null | null | null | null | null | null | null | null | null | null | null | CO_3736636554353222911632759 | 3736636554353222911632759025518897728896812795687433266150391065587678164960829511668462367686537895719003550137222806534023931077667530108613537811847171 | 7378870311720758253179200774745630404756494947051996423358745000669923174795982707862139716439726227972812615976248283503241867455692568649496517144283981 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.924366187911,
-0.557821164397,
-0.206367021099
],
[
-0.251438137289,
1.250879885003,
0.388826527301
],
[
-2.095513666289,
0.777656747103,
0.320449167501
],
[
-2.591009713389,
-0.349655728897,
-0.000653175099
],
[
0.148657605811,
1.645038154... | [
false,
false,
false
] | CH4BrNSi | BrCH4NSi | A4BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
35,
14,
6,
7,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__488"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
8093606440624316579214027271308891712362805085815670568755468598567082315762028493653670164965522931861552632785850638992438601550133715467356852715263889 | PO_3315510776516838062034313 | 3315510776516838062034313565858125572379978166579906166288515217782269978767906177474377463248488516599344486413650323735675522026295419526257426047520067 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -958.591305 | null | null | null | null | null | null | null | null | null | null | null | CO_1042401073715491514705996 | 10424010737154915147059960886239425739729517366514753730868063669856506761054061856655401559585376631039240483882432799916451677261312737960662851088989884 | 12916116837116542958700505630668189356464369020256082703858611952875771249167122549999951870139495697366091510847840480060711500960250238399362748902901046 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.935655347709,
0.028902924979,
0.989095337987
],
[
1.818973596209,
0.067649979279,
-0.168663578013
],
[
0.287574454709,
-0.993918683221,
0.059352109687
],
[
-1.286030645191,
0.144686789179,
-0.121954555413
],
[
3.762626330109,
0.614247143279... | [
false,
false,
false
] | CH4BrNSi | BrCH4NSi | A4BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
7,
14,
6,
35,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__489"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6145009022772702349947355368509077088510181729634500209374221167870856378604897467653077690502204508772541491905283986760242520699229263630066411751263083 | PO_2588292730298814905222334 | 2588292730298814905222334784923725607102953696650178650746070835025224366767908696447893205260098169795674277363104561852658116123957139818024293824515700 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -958.639714 | null | null | null | null | null | null | null | null | null | null | null | CO_1493317472524403246610262 | 1493317472524403246610262529857623132906004806050928502925603779654500267097798044350065233169328160873994011985394603989194078905361831267643493815998014 | 7556761841457578008471340255027571260757911707283861372399840286841318174468972691046798861062051866875129287272225430505041723496498537944929671826614562 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.174169458421,
-1.409238171701,
-0.134199108088
],
[
-1.915260891321,
0.279456728899,
-0.116849673388
],
[
-0.382607027421,
1.023279394099,
0.010294004012
],
[
1.222803997879,
0.004564178799,
0.073585453412
],
[
-3.023569027721,
-1.81556113... | [
false,
false,
false
] | CH4BrNSi | BrCH4NSi | A4BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
7,
14,
6,
35,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__490"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2521354360535570073633797013938586759146707980253242245878877646976625642932376669931532660607631601009686693897132618057489449274464710718276304766747557 | PO_9906856694874028288771048 | 9906856694874028288771048289052634429220297435800033993531015682661955921933044542351801270656424104849291364037451638992099756669042539921632028961803411 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -957.790991 | null | null | null | null | null | null | null | null | null | null | null | CO_9109045617291190529263130 | 9109045617291190529263130122561006676446422604782654871353438270718782565200151381763222784248418593440153522988201878944162782704241094155341157080420208 | 3527366911611592917427093927154440819252183451494802047510798927840617911896026167624866857859735131050706775136570874072407161687052195663503827107453711 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.045760027401,
-0.530993763812,
0.000807379898
],
[
0.146945038001,
1.118352578188,
-0.000056568402
],
[
-1.489001483099,
1.077878104088,
-0.001191459002
],
[
-2.666937770099,
-0.365437164812,
-0.001819414602
],
[
-2.106323237299,
2.43079769... | [
false,
false,
false
] | CH4BrNSi | BrCH4NSi | A4BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
35,
7,
14,
6,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__491"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
4691836424859614065469915800355602825432479143376275433885755300857116684291783353235448943665657106154279184954334717371020223285931598498518243905766641 | PO_8165885082904701602534564 | 8165885082904701602534564774003749515821500475018482262224991767338979639838397661346093511968422659443600517673917932956139039404510871056367225190100405 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -957.482278 | null | null | null | null | null | null | null | null | null | null | null | CO_1092856250952538276769309 | 10928562509525382767693090973698739560595721780142032967352824358913046563489719729941759025834518024256401455359443977021016977681621250878432577140385688 | 8657140954903814483253017167964251174602136974935643760287881007827601347909610153633728632630161826899461389926517769461738901329252845785480865432212262 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.177753486813,
-0.134110891263,
0.061743171486
],
[
-0.268742415487,
1.025923370137,
-0.142116040014
],
[
-1.894943350587,
0.398053622837,
-0.070614137214
],
[
-2.350344286787,
-1.236209569363,
-0.081397431614
],
[
-0.055385494087,
1.9020436... | [
false,
false,
false
] | CH4BrNSi | BrCH4NSi | A4BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.125,
0.125,
0.5,
0.125,
0.125
] | [
35,
7,
14,
6,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__492"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
4520756645267608456560815522343316950906744563269159808621461635091928133407794318571356300397459813758136754903708100468732401963389458961454218998169896 | PO_5617712766527016628590711 | 5617712766527016628590711481855037628587560682586447039878815496630120326177014450085271390044854159529806670794884656843265764179601555158934554643695513 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -991.930832 | null | null | null | null | null | null | null | null | null | null | null | CO_8839525984744787022170319 | 8839525984744787022170319138413470016246921351624091522238331077817946598420060885243384482373951929528108709050252769515574093812934804078445061838200002 | 6245800914945033543128740731646375455346649136209164795444151478615853352694773627158901247710577742430655469985391293974797298012227607584105192818024327 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.957008810026,
0.838110255121,
0.097311623067
],
[
0.771823430226,
-0.577271338579,
-0.388137969933
],
[
-1.117242753674,
0.125798871021,
-0.029037334433
],
[
1.073639605926,
-1.785871333079,
0.266435904267
],
[
1.907489183526,
0.97883579382... | [
false,
false,
false
] | CH6BrNSi | BrCH6NSi | A6BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.1,
0.1,
0.6,
0.1,
0.1
] | [
14,
6,
35,
7,
1,
1,
1,
1,
1,
1
] | 10 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__493"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
4385550413794531120210590246262416441745447258215702823307741009684847087680948378578793944046584548897246267069155244742210523786918626621613137610893964 | PO_1471600706234314214434006 | 1471600706234314214434006092231060565726920633950698174318460139893102035801565296663210195127151987258189032137584648403120232404289871458956807323723375 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -994.958289 | null | null | null | null | null | null | null | null | null | null | null | CO_1330186807421996516856004 | 13301868074219965168560049410493205806414153464753335532188954396187132842548093550327983683294782241431777228467311777714075808673106478218960243718212937 | 2989179816205550562029569974455987235842879822382267489119175324372838491596178132723692508079916557242062078387662270656210842182144043234447514426869896 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.250413398667,
-0.419344588879,
-0.707220683402
],
[
-1.012247296467,
0.305764421421,
0.486915206298
],
[
1.034601090033,
-0.446179030879,
-0.150008506402
],
[
-1.137528191567,
2.035213106621,
0.494260359298
],
[
-3.271615887867,
-0.1323644... | [
false,
false,
false
] | CH6BrNSi | BrCH6NSi | A6BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.1,
0.1,
0.6,
0.1,
0.1
] | [
6,
14,
35,
7,
1,
1,
1,
1,
1,
1
] | 10 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__494"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
9587751301982829074162273978444125080582099273531779134649648421362588065793841133729274131847896698803763912995264868437783904770034419126507151485741578 | PO_5315388354848565792020999 | 5315388354848565792020999837951456438452803949863911083221927889198488587497092919609864717505213863721131827122599092182169735332906895076392109196161282 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -991.263581 | null | null | null | null | null | null | null | null | null | null | null | CO_5849127091591001983166924 | 5849127091591001983166924198583518791192332348801476108075639002431089334402610148716607460260480851783045117267461933605134237681624604681380903285047247 | 157394242449902895964391263669472460856589488572183976889039115273491349389923892167533658122875919064550927388858175838719657122829093157646235813561855 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.241719947293,
-1.591422513922,
-0.343801002501
],
[
0.674173291793,
-0.472114145622,
0.396935822699
],
[
-1.027990195207,
0.002518187678,
-0.278688669701
],
[
1.667260364193,
0.971419587878,
0.703206940599
],
[
2.214759411293,
-1.8268558298... | [
false,
false,
false
] | CH6BrNSi | BrCH6NSi | A6BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.1,
0.1,
0.6,
0.1,
0.1
] | [
6,
7,
35,
14,
1,
1,
1,
1,
1,
1
] | 10 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__495"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
12426070339907643719849209039660887168205652912341881829306634279730447340842284532679829403478297345271548017023065751338074481425666589101646642412827487 | PO_7656210553589968863783735 | 7656210553589968863783735557513772034233998215368402946838107065477675914568293001415309953312477960938773061739758199772400818931787780635023648499764984 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -993.29921 | null | null | null | null | null | null | null | null | null | null | null | CO_5441132970740040715017937 | 5441132970740040715017937753566643432469278160153526885833164518006054051882242569900939181160984638873111767868993133970743983280185210598797493920221784 | 4156816838020050208177533809269324626571740747047905799100690690519197170938965035672697871234886505676899201572192018256230927861054107004304933748360260 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.083033934915,
-0.258685329309,
-0.30830318621
],
[
0.532145207385,
1.009591806491,
0.61725939809
],
[
2.062971130385,
-0.068276823809,
0.84024822699
],
[
2.507333366085,
-0.576995019009,
-0.45481656471
],
[
0.777816049285,
2.150957070091,
... | [
false,
false,
false
] | CH6BrNSi | BrCH6NSi | A6BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.1,
0.1,
0.6,
0.1,
0.1
] | [
35,
14,
6,
7,
1,
1,
1,
1,
1,
1
] | 10 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__496"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
9332153291579074640801261376513294119008486130285878749930223333743216887761380354719529411715336636528195891338523414358004511437848628101276819636336078 | PO_1000223380775642889296927 | 10002233807756428892969271582201366010479263583999533593171544349838652215704922939312159735506135563453479920617192677083152192716269514791987505545141873 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -993.109792 | null | null | null | null | null | null | null | null | null | null | null | CO_4468972792916887737610466 | 4468972792916887737610466633765841161569110179224953462849160039454316311982514460771652806235247901906722541812592446622930436053612204217564993835091222 | 7695145762503778273638191958253724534134589313754842959827365801619904030457449029521924864309895638940795084006422868065098790042088280242672245855186718 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.300656135986,
-1.175617968378,
0.351268448913
],
[
1.879078487286,
0.397562928122,
-0.266657396887
],
[
0.230392611786,
1.111170720522,
0.366361574413
],
[
-1.225901105714,
-0.124765266878,
-0.038956905887
],
[
1.650470207086,
-1.9271659026... | [
false,
false,
false
] | CH6BrNSi | BrCH6NSi | A6BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.1,
0.1,
0.6,
0.1,
0.1
] | [
7,
14,
6,
35,
1,
1,
1,
1,
1,
1
] | 10 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__497"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6103721164338435939581289979228042345595720073020320700816773435672535627653548520791766223512168420410561935666734325620764722120911625393800268057752246 | PO_1233881564622280899364219 | 12338815646222808993642193817864006108228374997757496110139774376170678319147926248350669480064519782602431067473964104947563731478063458948439638980140519 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -992.075923 | null | null | null | null | null | null | null | null | null | null | null | CO_1025990358268139750494293 | 1025990358268139750494293655534430773536781231246388473900938955786905814791978011835018397737206248185757406562082749390290591303469852748761106061053369 | 11578671681156306976747899863015848800158685018701165513385046716590599304961438384864486850895587879198566108316651848407795728378025155987848291046950155 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.116257113971,
-0.14674643828,
-0.427007148997
],
[
0.004447387071,
0.09886668712,
1.078237613503
],
[
-1.643133565129,
0.65395464792,
0.672623480403
],
[
-2.544594674229,
-0.72318678798,
-0.215352019897
],
[
0.520371691671,
0.72979851432,
... | [
false,
false,
false
] | CH6BrNSi | BrCH6NSi | A6BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.1,
0.1,
0.6,
0.1,
0.1
] | [
35,
7,
14,
6,
1,
1,
1,
1,
1,
1
] | 10 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__498"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
7520825353382679244089699859959702853256891778492471554265965293645236701714666436103114841921891050758330283205136211751682423490483742050110636663872980 | PO_9679492515216923324597299 | 967949251521692332459729985203497029196811606874646885816903270684675916108319268330757507575730497278536885602739836153852636572782662621336461643880910 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -990.748823 | null | null | null | null | null | null | null | null | null | null | null | CO_6163227061038942412392027 | 6163227061038942412392027993047717217403076631214734720530441685331769055309723548596562359421225938682734568272834169981531421780982766146218410173759661 | 6834279066744271764720830262876192457906488931182327702364191378612889959102536209283312930211334167419792086683590336123445143702317068125219173093128871 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.488179313172,
-0.078020262419,
-0.030246679001
],
[
-0.324338809228,
0.493937646781,
-0.228616108001
],
[
-1.259985102528,
-0.487776853919,
0.310336550199
],
[
-3.024315666628,
0.174455377381,
0.018046595499
],
[
-0.344188743228,
1.32596350... | [
false,
false,
false
] | CH6BrNSi | BrCH6NSi | A6BCDE | [
"Br",
"C",
"H",
"N",
"Si"
] | [
0.1,
0.1,
0.6,
0.1,
0.1
] | [
35,
7,
6,
14,
1,
1,
1,
1,
1,
1
] | 10 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__499"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.