property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4970966041853858886501294 | 4970966041853858886501294440489070997429811680035259385298995302922288763924203935774365970508443786533036867894383539952992661681095595548470922830741550 | 2025-04-16T17:31:41 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.19862 | [
[
-0.2925888836843166,
0.1890779003915226,
0.5525150570286285
],
[
1.043925755250931,
-0.28378076690002807,
-1.2178721852273806
],
[
-1.3764980772957505,
-0.006321402246108976,
-0.16166268026452854
],
[
0.8293037958157248,
-0.9943432388509925,
0.4044101638... | [] | null | null | null | null | null | null | 5.326062 | 1.845051 | null | CO_1200546658291534477018911 | 12005466582915344770189119943653690188859421309627091729043008463595601487389841823676471347235586966139409404106032432934090239033299316708160352081123751 | 12730989376868738967825177071380930801419068692648057162715325147797709905290187244863057391809965489586515454605882548224853287405014963570256235748001415 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.97983,
-1.51767,
-4.3928
],
[
-0.494579,
-1.76701,
-3.12507
],
[
0.386149,
-1.0309,
-2.41962
],
[
0.465562,
0.190477,
-2.96856
],
[
-0.0869524,
0.62352,
-4.17903
],
[
-0.810919,
-0.302981,
-5.00405
],
[
1.23672,... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_2518"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4972373131907318068633834 | 4972373131907318068633834739712658830209990201076982103209188967393617029606160893689285425982240015563174039450963142618897749878168367980839407826668868 | 2025-04-16T17:25:54 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.669805 | [
[
-0.4065367395039054,
0.86695684723261,
0.49059111665858124
],
[
1.2952641014587691,
-0.16423417162583373,
1.0792544906987445
],
[
-0.7504505092828863,
-0.5462402711942126,
-0.2166232128302184
],
[
-0.049564737117339046,
-0.36602946276828324,
0.4171878307... | [] | null | null | null | null | null | null | 4.993833 | 1.829216 | null | CO_1059234161938882214000124 | 10592341619388822140001249087618951650094950201435654913760077894880051610149842410620867761643406479069895616796206452835155356264120835102518452174863502 | 1413506139094212454223998132869430088177509734763060204845778981214232655933238297939756645593725497665977322614742504350078471030303378449892148857996691 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.6931,
-3.00436,
-6.86295
],
[
-5.96755,
-3.33823,
-5.5951
],
[
-6.49826,
-4.45163,
-5.09736
],
[
-6.89364,
-5.26467,
-6.10076
],
[
-6.71645,
-5.02322,
-7.44053
],
[
-6.1197,
-3.81346,
-7.84784
],
[
-7.5201,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_15288"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4975240151438851794632343 | 4975240151438851794632343836290111668600578788020393377212318327531973342045665826076918575068733695343771237473298914671585744015777658420425176952998352 | 2025-04-16T18:28:20 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.671973 | [
[
0.39070710701603284,
-0.31799331031344014,
1.707084323381923
],
[
0.7968891281500314,
-0.8392645304816911,
1.5450370035157959
],
[
0.518205378022479,
0.48673171141142846,
-0.5930301393029526
],
[
-0.952783081672664,
-0.8510769123842128,
-1.21901266115996... | [] | null | null | null | null | null | null | 4.827283 | 2.061318 | null | CO_7984368382344477725195199 | 7984368382344477725195199559868750899120999588592340023336537922724986259092928187866716450153086538898606122625998327726131881704834364217559018142414693 | 5421423373623344583773327014933264962168572508714330789887550826523903194369319635900330413184861916217311717259254118196860316365367907717953610044525346 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.89918,
0.101535,
-8.25033
],
[
-7.38211,
0.314103,
-7.01248
],
[
-8.38657,
1.0905,
-6.58316
],
[
-8.78859,
1.86523,
-7.60295
],
[
-8.388,
1.7562,
-8.97322
],
[
-7.46671,
0.782481,
-9.22055
],
[
-9.92404,
2.6... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_19774"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4971210313563889501464234 | 4971210313563889501464234298515436963012042862855490980031779726823877731779883832723877164780391879538071437148054079724360760385817174193054228182247001 | 2025-04-16T21:29:37 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.301652 | [
[
-0.5837328754266654,
0.14727620515446774,
-0.30911841280914476
],
[
-2.1390905356708028,
1.070737780692668,
-0.6452665388616072
],
[
-2.280132283607482,
-1.9159865575126407,
1.6830909646937249
],
[
3.7676468032991415,
0.7405938484662813,
1.85064552575522... | [] | null | null | null | null | null | null | 6.191457 | 1.727616 | null | CO_5243748798038235018715592 | 5243748798038235018715592790107126328822380771370555087449561729873513723962874796025957648609350970949899433975698037658247279959530256590230672811553161 | 3378023239147525525519868586650750116639086162931947413227778168200432409699063246152037345605531377659669910028957656385472611352921831759474466261566663 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.43717,
-3.34025,
-5.54531
],
[
-0.235817,
-3.41031,
-4.88318
],
[
-0.0574486,
-3.66962,
-3.61911
],
[
-1.28636,
-4.2166,
-3.15487
],
[
-2.51172,
-4.34109,
-3.73489
],
[
-2.6638,
-3.70995,
-4.96659
],
[
-1.3822,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_9025"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4971457081045849328282350 | 4971457081045849328282350483518262076837248581242694585254165689269052168984146139866319999615819403176417469611605146593830865383462628268628876965295954 | 2025-04-16T16:34:13 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.755617 | [
[
0.7567599864004225,
-1.8078668372572915,
-0.6423784895418277
],
[
-1.4254344685475697,
1.961844097387518,
0.09082047828628544
],
[
0.5424285664613504,
0.044672398915274115,
-0.2677364820978477
],
[
-0.06005234564569752,
-2.9104945799584554,
0.64027533050... | [] | null | null | null | null | null | null | 4.024359 | 1.856694 | null | CO_6196051423195716197718452 | 6196051423195716197718452835442172094677903012963726118451488841474980907580327420903215434209631505523801967988081128304942691015236362785698946910262323 | 12012681017428937206180262074149011521629466002728221970439898551813410129657793588638105372194998695925690174104361628312079583830884671938567446887582525 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.20254,
-3.34354,
-4.98158
],
[
-2.23486,
-4.25649,
-4.57983
],
[
-2.39982,
-5.51947,
-4.26741
],
[
-3.64775,
-5.85117,
-4.52946
],
[
-4.75284,
-5.17043,
-4.94592
],
[
-4.46162,
-3.84025,
-5.30863
],
[
-4.09949,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_10325"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4971727556882152805351659 | 4971727556882152805351659278504114627967446874282010214049844886345831356573228212420705109563734167831309809104512907513464654387610234274889477138706353 | 2025-04-16T16:45:28 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.874837 | [
[
-1.733250223675541,
0.5602642223956644,
-0.6344732134007496
],
[
-0.36432828897226305,
0.2890716212169395,
1.065360631808994
],
[
-2.414972964686377,
0.44331557058615456,
-0.9292754009481525
],
[
3.129487641066841,
-0.642113968508034,
0.6377602124764146
... | [] | null | null | null | null | null | null | 4.017075 | 1.651084 | null | CO_9979433517510371042047162 | 9979433517510371042047162153124250024423265601417269821136678827124138140056245098118940306952613781284127242916628897026241355460736859971901824913058379 | 12016785142385550515917156354061136193262104212586960232580654616334155271582616572483298420275054801248734264222692973804806386165353258084055226577989815 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.30606,
-3.35895,
-5.35478
],
[
-0.0678822,
-3.17642,
-4.84201
],
[
0.383041,
-3.74202,
-3.67181
],
[
-0.729342,
-4.33078,
-3.07815
],
[
-2.08558,
-4.36485,
-3.3941
],
[
-2.38754,
-3.9058,
-4.70656
],
[
-0.609176... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_8751"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4971107349936996923319738 | 4971107349936996923319738747332386211270447253767972144590513304074483173664626230901655067660136073281326437015332216725284547127055752370660952764463727 | 2025-04-17T18:37:27 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.4828 | [
[
0.15387838997333303,
-0.846926967640926,
-0.13567674100209806
],
[
-0.5390244843051538,
1.600300217526712,
-1.7578636890495176
],
[
-0.6038928473300512,
-1.1911425515830547,
2.417466400660661
],
[
0.06017246421350216,
0.9731338556332124,
-2.0875262797226... | [] | null | null | null | null | null | null | 4.407161 | 1.83308 | null | CO_6768971151422337030442481 | 6768971151422337030442481381201537679190392626905291776722755633458794945514570964623370849252506500041106626368585591633195364622380062427301795554965786 | 5454933655189165018137338347990987031026940247993870592300584282960556187266646420302618461702201537161304203049482069766446876412398596116510483310578665 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.714849,
-1.24535,
-6.46646
],
[
-0.176612,
-1.64509,
-7.64468
],
[
0.378383,
-0.838028,
-8.65811
],
[
0.463909,
0.401384,
-8.16874
],
[
0.00430404,
0.93074,
-6.97692
],
[
-0.674811,
0.0521036,
-6.09565
],
[
0.89... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_777"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4978713749337704688037457 | 49787137493377046880374573113518285077302276117767378185089571419345150067265201464007507661015882989187831098570653980065699466965420281038775812453188 | 2025-04-16T21:37:17 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.331101 | [
[
0.39254357681622304,
-0.2027839927113831,
0.28369967602573404
],
[
-1.0691289724379558,
-2.0252554265213556,
0.19079945531637615
],
[
-0.2470899649486972,
0.2964782101631608,
-0.5960396081136538
],
[
-1.0813142856340223,
0.014855110980914518,
-1.76411245... | [] | null | null | null | null | null | null | 5.838389 | 1.915578 | null | CO_1338678339598433632961994 | 13386783395984336329619947277753376172713859266217336937298448511218807876972086639351827858439079942398306737214306615873631347309469024432006345251847523 | 9135767970837426442351640994317603319289398902318998236156701726337590992804887803335145956216094856618758572438517225606176315250996586042041424370155286 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.876417,
-1.34698,
-4.40309
],
[
0.223434,
-1.05045,
-3.62924
],
[
0.658495,
0.108751,
-3.1522
],
[
-0.0836172,
1.06483,
-3.72037
],
[
-1.23509,
0.919352,
-4.59265
],
[
-1.72182,
-0.353036,
-4.80501
],
[
0.166129... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_2181"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4978689887540227150195182 | 4978689887540227150195182271795530612632830282698333292711744621642521268661199905115969024849702258448228934035119683042672097624339917309407367909077905 | 2025-04-16T21:23:51 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.535995 | [
[
-1.009295181875917,
-1.5218241986978085,
2.4488750211158608
],
[
1.5399330484866962,
0.3158472208113998,
-0.1617819315502552
],
[
-1.2141818999854401,
-1.7161474210971468,
-0.6545898212002348
],
[
0.3296829718019231,
1.73537072835628,
-2.3379496433381433... | [] | null | null | null | null | null | null | 3.333862 | 1.636223 | null | CO_1247707305561950090697532 | 12477073055619500906975321900103459215696990024273411355505338402653925415950335038139788477585455278568571646152609335617342087117447933445184232364650101 | 1712889059663953321152889743817350498624211573490873882820139302820443157970508585209903587630900363033135078339402295707360456652337487121782173778687646 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.452075,
-1.91327,
-4.19367
],
[
-0.546721,
-2.09588,
-2.82831
],
[
0.0308442,
-1.35335,
-1.83399
],
[
0.716737,
-0.344654,
-2.32561
],
[
0.777554,
0.0919614,
-3.69466
],
[
0.14605,
-0.821768,
-4.62173
],
[
1.454... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_2875"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4978165692130893784301298 | 4978165692130893784301298706320768943536580214461547781663497679183679301799049886624828036764951058724420253829592017653017910177749839255640122715189280 | 2025-04-16T19:00:55 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.120273 | [
[
-0.8832530774784529,
-0.9486461461605474,
-0.6108354403645362
],
[
0.5501040128517555,
1.1805443645897498,
-0.5118828916737725
],
[
0.6943200131939582,
-0.21539600868983164,
1.2067883202703888
],
[
-0.36494622745284644,
0.30432147563566114,
1.45551181101... | [] | null | null | null | null | null | null | 5.371408 | 1.707017 | null | CO_2621866704966445016896757 | 2621866704966445016896757785315066987009087117892568346413494577812723807840964909226937356265947600411191635603958233025375867716534263704046444408316286 | 8160610375702624480955640589599728910928630185872062027618763282742468689391818066368666727471523549972896771799387808400804977715369531972143996143800072 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.439116,
-1.26154,
-3.87024
],
[
-1.02874,
-2.08009,
-2.91435
],
[
-0.491495,
-2.47391,
-1.7802
],
[
0.727684,
-1.93337,
-1.53526
],
[
1.39744,
-1.07946,
-2.39736
],
[
0.835479,
-0.890522,
-3.76409
],
[
1.50851,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_3841"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4980801241689110990207917 | 4980801241689110990207917452259934014013907295283590834872527992478154015329119173327731196868178675151340466469004545797154043976266349603243129951044346 | 2025-04-16T16:49:48 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.061512 | [
[
-2.539688127504483,
1.1521235308933009,
-1.0129334301931767
],
[
0.9586589177511944,
-2.340924420865724,
0.3180635601617591
],
[
2.423767204957417,
3.7133592816259884,
-0.7026459211428722
],
[
-0.1996682818461255,
-0.33301897231499566,
2.0419159152399633... | [] | null | null | null | null | null | null | 4.493488 | 1.786874 | null | CO_2133557129780262891106705 | 2133557129780262891106705803272268453838473448959846684950993712312195497221127575902543944049433077650648724980593328875289949486130802918645433206006446 | 3758079549670167228490117608487796714450232345348375275873688634885222642461991897620128017075617188963194155230432398725677242708385678167807150791275071 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.757375,
-3.09035,
-4.33865
],
[
0.346713,
-3.04836,
-3.65393
],
[
0.790363,
-4.16817,
-2.95462
],
[
0.0910142,
-5.21953,
-3.17535
],
[
-1.20362,
-5.30157,
-3.68633
],
[
-1.65025,
-4.1288,
-4.31961
],
[
0.361107,... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_7338"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4980321024516726355116047 | 4980321024516726355116047424081426801421227208345180672156364017771593010585887575758334777590748918670502479043090082050669008874222438766767164956315461 | 2025-04-16T21:56:50 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.174537 | [
[
-1.1587105382758012,
-1.3537839596726198,
1.9107134824783287
],
[
2.161869699449784,
2.5064712239166282,
-3.15789980194251
],
[
0.07184564734250286,
-0.4624434768167062,
-0.039514975946064866
],
[
-1.2740764002929394,
-0.039721475808839495,
-1.4190382632... | [] | null | null | null | null | null | null | 4.749896 | 1.717197 | null | CO_1904289860025332078094195 | 1904289860025332078094195338274400233518824905030233530965379974829903335599369018885391306576393883085794465025302004651172192636222109334019130507240903 | 8087819966484618501376770232774675668338655397946014199829358030380260383515887287992958564999915817751687225259875317281432798120678517794386672122551177 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.7961,
-3.23744,
-6.84943
],
[
-6.45624,
-3.92542,
-5.75455
],
[
-7.53847,
-4.67078,
-5.8054
],
[
-8.02938,
-4.66018,
-7.0518
],
[
-7.60668,
-3.85974,
-8.1555
],
[
-6.35767,
-3.32247,
-8.0925
],
[
-9.11106,
-... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_13530"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4979472003174076994780862 | 4979472003174076994780862198489305482868654377376245869862574188104109624316196033588787159957082972967384396550921208637519811825446059202949014332193736 | 2025-04-16T20:44:25 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.875337 | [
[
-0.11516508621607845,
0.5139079953259303,
-0.06978671968930268
],
[
0.1439614530523064,
0.9514648129140859,
-2.2920140480762448
],
[
-0.5367175139776423,
-1.3973475384511558,
1.3756698229112492
],
[
-0.3118893790483926,
0.33499767637597977,
0.34701647141... | [] | null | null | null | null | null | null | 5.199453 | 1.843153 | null | CO_3207315364776930487347544 | 3207315364776930487347544334752502512110319367116142837820731270853656389745056371802335584708999112765744724882397646654737899320575164248761724306628991 | 3470697939844877599240114547850041617538021712975614197479926844090512456843206793881267066978595061925907594111633468647660064952905508618406538403373768 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.14182,
-2.55596,
-7.12539
],
[
-6.51258,
-2.76391,
-5.82479
],
[
-6.68905,
-3.94003,
-5.30702
],
[
-6.51455,
-4.95162,
-6.16532
],
[
-6.17561,
-4.8922,
-7.53275
],
[
-5.93466,
-3.55825,
-8.04465
],
[
-6.7293,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_15800"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4946305730800568125844332 | 4946305730800568125844332121142624616667739463723639307770277639387456974221188769842179261875867731702539620016773415999980817043483800513649136321903257 | 2025-04-16T20:08:38 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.392591 | [
[
-1.5528989155529735,
-0.7628483065880658,
-3.5711293572424325
],
[
1.3795032096960615,
2.177797334812473,
1.5307008307662602
],
[
-0.275732389216078,
-0.8201236150199693,
-1.315640893881658
],
[
-2.163517535398007,
-2.316978762691816,
0.361481869192228
... | [] | null | null | null | null | null | null | 4.719408 | 1.741564 | null | CO_1007562493764779819420664 | 1007562493764779819420664776479511047804569094777970378756523750408880778451670954024975464770843987144233503926922355458706178954204735920364780187608044 | 4191741407485964006818842348306434777122174189467755090022595780834778255315420025333608643042609212324060316497311288738738467904173192503041720327895574 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.6065,
-3.39434,
-6.75874
],
[
-5.61963,
-3.87624,
-5.54267
],
[
-6.4334,
-4.69037,
-4.8858
],
[
-7.19798,
-5.22055,
-5.8625
],
[
-7.2924,
-4.98165,
-7.23962
],
[
-6.49841,
-3.95881,
-7.71847
],
[
-8.15562,
-... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_14944"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4946140513007868814722563 | 4946140513007868814722563076819564617593260069802108377544306784432747040067304757712590719979006728109306299127061684291595969591366086269306138520918186 | 2025-04-16T16:23:19 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.893625 | [
[
1.1377743489125949,
1.391532412118086,
-2.6605352122546564
],
[
0.00484502796470938,
-0.3140090164470537,
1.3036897468466544
],
[
-2.3062938474907098,
-0.809573128540955,
0.3091578741436943
],
[
2.0525227750540482,
1.7738867254407866,
-0.7662827436169927... | [] | null | null | null | null | null | null | 5.486152 | 1.859904 | null | CO_1190761813771530795481817 | 11907618137715307954818176506429951129742528595021940280343644124275621188310509839135668014129353846447187003604822942008995990995585613122393178755440660 | 5015808794118756979888777118706922224442133519601037020438801959859607631936036115311824998729800213651010738037271167995982863401188665118134264198976939 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.69678,
-3.24754,
-6.9175
],
[
-6.19149,
-3.93901,
-5.92603
],
[
-7.30746,
-4.62447,
-5.93984
],
[
-7.97922,
-4.59892,
-7.1108
],
[
-7.46923,
-3.98108,
-8.319
],
[
-6.29414,
-3.21135,
-8.15513
],
[
-9.18349,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_13446"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4948551908042293877602828 | 4948551908042293877602828244564885969377716952549520540059061948679345083189530797000458986328214183321464421017770468321493020291387398728037246988535823 | 2025-04-16T21:37:17 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,082.025267 | [
[
-0.15191182786144114,
-1.682908835457342,
0.5804372035302203
],
[
0.9223935176591285,
2.5332225396129044,
0.5478230609865842
],
[
0.40030141500403915,
0.7665039005468857,
-0.43463841339564585
],
[
-1.2465662127784032,
-0.3989996246049433,
0.1547274591277... | [] | null | null | null | null | null | null | 4.732739 | 1.703022 | null | CO_5626413478855161108314208 | 5626413478855161108314208267710645344854537861055810231096427543912694206391550727694766205547332790638324016178226709729820146447459746974798310485949836 | 10084759672006839249070138758600094789577713258183764893065165173750677043791369668601828401255218104819323370487649834749140724471279647716599226339405099 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.14615,
-2.77695,
-4.14376
],
[
0.0520578,
-2.88482,
-3.55955
],
[
0.710452,
-3.90877,
-3.00481
],
[
0.0342996,
-5.02532,
-3.21244
],
[
-1.24468,
-5.13858,
-3.73805
],
[
-1.88771,
-3.95376,
-4.18188
],
[
0.340333... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_7239"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4948322512800337052845986 | 4948322512800337052845986923072744367510570282223169597971899488073127426699783511766086442092364884434119122591631455818564959233883432320905897488165300 | 2025-04-16T16:02:31 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.182132 | [
[
0.16156641195386923,
1.5409044044140698,
-0.03303590181817333
],
[
0.7618639414295223,
-1.2061768864053906,
-0.6210086591396154
],
[
-0.06289226081014736,
-0.16659578072426004,
-0.21041434043373144
],
[
-1.1782460670830184,
-1.558848470608135,
2.30225664... | [] | null | null | null | null | null | null | 6.701899 | 1.823913 | null | CO_2009386612247206445738451 | 2009386612247206445738451093989249537902019644609211039769141463664169105172905715760853732619969805884848358813325609770434357040357840274227988778834520 | 12584896093933873097796785519530726079074671126319972165644614137311056272968662967926804115592485707954419876707527701101228235414115781913033770772145586 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.32892,
-2.31221,
-7.18527
],
[
-6.69631,
-2.43653,
-5.90095
],
[
-6.80002,
-3.6192,
-5.31521
],
[
-6.46633,
-4.58839,
-6.17545
],
[
-6.02806,
-4.66532,
-7.50732
],
[
-6.0295,
-3.35027,
-8.00738
],
[
-6.62627,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_15925"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4948954687488316881109429 | 4948954687488316881109429873657591091767665430029163569916054153110063442473939600046290754519143684161838837371695606490910667240066309838104162611244742 | 2025-04-16T18:01:59 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.230899 | [
[
0.27768941122511176,
0.7474497132929651,
1.035161869852621
],
[
-0.81799443751845,
-0.5889409043051268,
1.3114259029825204
],
[
1.9577071618754016,
1.2483007769344268,
-0.9917457290273471
],
[
-2.686549338184622,
-0.5118221819283117,
-0.9125151747905732
... | [] | null | null | null | null | null | null | 4.911466 | 1.711232 | null | CO_6887207878091662795074082 | 6887207878091662795074082247686523295749002513940200801732903252872630783525032054313595142334557847638248200699493025378277381915883375899896810475481354 | 1775499289524091040928612655100172061959670108365358883475369051683638779832164155898643318456896771808783382290777568895646441080051469764820239595217460 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.48026,
-3.65022,
-7.22774
],
[
-6.09096,
-3.93521,
-6.08052
],
[
-7.37257,
-4.41274,
-5.84885
],
[
-7.89795,
-4.56548,
-7.05411
],
[
-7.39162,
-4.41118,
-8.35979
],
[
-6.14524,
-3.74136,
-8.36714
],
[
-9.24573,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_13198"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4949236709603504698353172 | 494923670960350469835317258504702178419375134652886799395137134145493497848335435675735834076824302190912152202816047773522501777751277686145741723037086 | 2025-04-16T20:37:32 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.1841 | [
[
-2.0803625297582293,
-0.6308002738003693,
0.812422150167224
],
[
-0.3337808796205291,
2.888478624408124,
-0.7773752813947645
],
[
0.0693500431630237,
-0.14462579112406349,
-0.7555414550808159
],
[
0.41424991266470396,
0.35170499832680036,
0.9785326865688... | [] | null | null | null | null | null | null | 6.051929 | 1.929055 | null | CO_7192503826136133235422716 | 7192503826136133235422716242053697079958250636424607544051575917645381497309002398957739118554124806769824160462399371892276694129636609116190304058869978 | 3300476355326809135863480391933468427001645742636587204493776623558102780496739755053306864915686504940818924260847974624826924442093801329835762751673621 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.30868,
-3.47813,
-5.79361
],
[
-1.43672,
-4.5094,
-5.48749
],
[
-1.42038,
-5.30443,
-4.44304
],
[
-2.49513,
-5.05397,
-3.69479
],
[
-3.54807,
-4.14024,
-3.82265
],
[
-3.50087,
-3.36402,
-5.03087
],
[
-2.57534,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_9600"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4950845356311014781375958 | 4950845356311014781375958044607114536494582851513698125595091596261451003787242040645774787884883266995539071924099907262494922472258547976844346881197539 | 2025-04-16T18:08:14 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,082.134594 | [
[
0.5963778481240785,
-1.1525268170595766,
1.1216906027758649
],
[
1.1486890938643741,
-0.4759036946674504,
-1.0758157172594272
],
[
-0.7452815080979354,
0.6173834200535259,
0.30032634074329945
],
[
1.1963635896926863,
-1.037134936580098,
0.21147502641514
... | [] | null | null | null | null | null | null | 4.137254 | 1.533964 | null | CO_1975542960968840906446349 | 1975542960968840906446349366573147701540220892932176654983302653717197077893012234654481130525961156490518882245720018996932913992080148405562956926921795 | 10821503288153438594021098747470729006341219289426191275435317283272474095899681769388125222537568554259996967982759844325222066994947007615684360201381219 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.59527,
-3.65711,
-5.99421
],
[
-2.82358,
-4.69837,
-5.60599
],
[
-3.15631,
-5.9929,
-5.45885
],
[
-4.49987,
-6.13164,
-5.54869
],
[
-5.45912,
-5.17692,
-5.79082
],
[
-4.92026,
-3.91378,
-6.05671
],
[
-5.1786,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_10793"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4950129925432214553214740 | 4950129925432214553214740314767414332807739898432864386947023424078231160869018969032643379580665083314295889594984490557400705106061170170340930447876027 | 2025-04-16T20:56:38 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.753449 | [
[
-0.11305889168962666,
1.9867871299511395,
-0.047079106681757035
],
[
0.19583185957404,
-2.579743550277461,
1.7155316508217586
],
[
-0.5191333698459517,
-0.4717320678722133,
-0.796572570191557
],
[
-0.21424122260295883,
0.5710228565734016,
0.6995193692516... | [] | null | null | null | null | null | null | 5.782473 | 1.769183 | null | CO_9890171045747471250002354 | 98901710457474712500023546895609588805382792794021684896527869649698383592424126314311211548920469912115012164031476211776062037687863657324281025418291 | 13280937297913703507328483627956486601056195658293876971077289589792441737702109807843414354409494363582244220071572678592647505676079290305878570674864159 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.02671,
-2.87851,
-7.13087
],
[
-6.20612,
-3.07352,
-5.85548
],
[
-6.441,
-4.26892,
-5.24054
],
[
-6.704,
-5.22743,
-6.16903
],
[
-6.72907,
-5.05905,
-7.54459
],
[
-6.24408,
-3.84257,
-8.02404
],
[
-7.03889,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_15433"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4950242636246723148280671 | 4950242636246723148280671990739201100313879551118511743093869737214559881579866375880648536384428532325021496701970722467244872327690043394905849981152057 | 2025-04-16T20:36:03 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.284632 | [
[
2.2856872253171483,
2.051846295033199,
2.7082270537245288
],
[
1.1921616080247188,
2.404838773604808,
-0.23297148000074205
],
[
-0.815123733840231,
-3.090559684995279,
2.421607672583168
],
[
0.3432320860656634,
1.9793241676698472,
0.47810659114560045
]... | [] | null | null | null | null | null | null | 6.033321 | 2.041815 | null | CO_1299052933335999878921730 | 12990529333359998789217308370709912797957059345011479432618405451956954663105751242556512259509247790050589941468313384162265026225737099281658413843392284 | 12179773629530070601466166158649787862956965578376482536004139082456471621418130484061117681646777375592431866878999751093695783165647085478917194426894023 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.85478,
-2.96435,
-7.13516
],
[
-5.84076,
-3.65909,
-5.97064
],
[
-6.4444,
-4.7766,
-5.82192
],
[
-6.85888,
-5.41182,
-6.92318
],
[
-6.66863,
-4.81755,
-8.14453
],
[
-6.26698,
-3.43664,
-8.25808
],
[
-7.44622,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_12364"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4951543902517342692559930 | 4951543902517342692559930752087881093018824077333034565150158343802192483632053958595667441738279617764031753181883712570542273830745716091363027533508488 | 2025-04-16T16:46:49 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.329602 | [
[
0.8644764204894961,
0.17214681966457498,
-1.352496045786772
],
[
-1.0094382834187892,
-2.551526527869345,
3.907240190165541
],
[
0.06057835222601172,
0.9548385401975523,
-0.7672757815963164
],
[
-1.3201854519704401,
0.9018042411271266,
-2.007705973672785... | [] | null | null | null | null | null | null | 4.774493 | 1.684299 | null | CO_5769364493856587556563883 | 5769364493856587556563883816189728296354012702877020180141904718839895751328608761353650530460574461747299157649471253226897726471539412007259113501242439 | 5144584361434181732064694151545889090766833843136007241120158172656840312344441442370920491815727538994833925694747210476762499439483756506259706647172348 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.231673,
-2.47339,
-4.67379
],
[
1.01319,
-2.9805,
-4.74762
],
[
1.4147,
-4.0741,
-3.95907
],
[
0.441744,
-4.59898,
-3.19071
],
[
-0.939419,
-4.25685,
-3.30517
],
[
-1.24322,
-3.11545,
-4.05576
],
[
0.403925,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_6459"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4951066170326999001028200 | 4951066170326999001028200869527519671773152882100409367034818964106098231910641410604393974248059423853907268454894570104701012556288178920712206998195192 | 2025-04-16T21:14:40 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.740227 | [
[
0.4299078233011301,
-1.4185569216689358,
0.5409888782118508
],
[
0.9143321307440081,
0.46686227900417665,
0.7293712183768079
],
[
-1.0463758271213144,
1.6426539378064215,
-0.6723300761059675
],
[
0.5161065553936903,
-2.4461604282116833,
0.303442051608557... | [] | null | null | null | null | null | null | 5.556565 | 1.754138 | null | CO_5814242123206737107535498 | 5814242123206737107535498083833586123000795233253343684249491618642485757289764914644470672187344955284816722399281029455852029417018468445958160201713041 | 6472716795549625239566317533907261192260845337054037546886593752576479318861948410096622480827259458701460808872224864203452223461314225248549055949848608 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.301539,
-1.69111,
-5.87716
],
[
0.939065,
-1.41942,
-6.30602
],
[
1.44868,
-0.359343,
-6.91954
],
[
0.453793,
0.558194,
-7.20531
],
[
-0.912237,
0.328081,
-6.92854
],
[
-1.26192,
-0.821518,
-6.09329
],
[
0.51116... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_1370"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4951653653622945543105234 | 4951653653622945543105234183132621518727418707220996101733128585248873651094646824174448011025887069623167428663751786175224286667773676999312200158960812 | 2025-04-16T16:05:18 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.239662 | [
[
2.010303483496431,
-1.7153278395334257,
0.007470724455890299
],
[
3.531685368334453,
-1.2893969382010189,
1.1381949807204306
],
[
-2.203052588924178,
1.803209532498368,
-1.3954048265964092
],
[
0.7998639056776122,
-2.594660802019265,
0.21528846571215815
... | [] | null | null | null | null | null | null | 4.918025 | 2.193385 | null | CO_2933376500203122993445633 | 2933376500203122993445633190584348311419343385137607580802082733679566757151681949249860822521610484060508556203080844710461003499387116554813006788085604 | 4627968914172567198840118672713669615932286050289537643392455917288357253080939593249565164325519249520841959301295944618642720947938623459559549749833638 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0596021,
-1.04269,
-4.7707
],
[
-0.8464,
-0.547284,
-3.81602
],
[
-0.621175,
-0.683165,
-2.47584
],
[
0.427182,
-1.38884,
-2.2319
],
[
1.31391,
-2.11489,
-3.10134
],
[
1.0844,
-1.86491,
-4.43978
],
[
0.695618,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_4526"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4964961149775712933777081 | 4964961149775712933777081882661779491303006336389679186392793793838093297882717018338109005510421795322260036609145675901183116925766754098179880217741908 | 2025-04-16T19:01:02 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.758915 | [
[
1.7360818996602494,
-1.9193949760792275,
-1.9875113104862792
],
[
-1.83550711708353,
1.4839456539406404,
2.4932495086373376
],
[
-0.7998682420880021,
0.6386751950687171,
-1.7770826598982603
],
[
1.2510674067632845,
-0.352704540921709,
0.06923903105703819... | [] | null | null | null | null | null | null | 4.162207 | 1.911642 | null | CO_6985860918726843892531123 | 6985860918726843892531123773858337921375042962537225674742999982074527997358928144962335269752352613706842011277211282851852968525864460330174791828676406 | 12973052296168498487920086099553193276683267861210572301262782813733209105197750107547993175203851425865658593756677751570390288210790266705262108742382800 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.889956,
-2.20146,
-4.80069
],
[
-1.3688,
-1.57622,
-3.78624
],
[
-0.865728,
-1.48784,
-2.49594
],
[
0.308796,
-2.07771,
-2.48819
],
[
0.9012,
-2.93437,
-3.4506
],
[
0.26846,
-2.9802,
-4.69571
],
[
1.27939,
-... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_4907"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4964173755345026731309335 | 4964173755345026731309335587920939989875818275048519293333042743056680991710778034235774962894515354666633231755843198531333430495470875470437100417517043 | 2025-04-16T18:31:06 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.34872 | [
[
-1.773604858765433,
-1.8759398075604428,
1.2957844707055763
],
[
1.6925096480609336,
0.5863954314061619,
-2.0083694444624647
],
[
-1.2134750650918604,
-0.8488436610333322,
-0.34918641117225385
],
[
-1.073899023867021,
-1.7094736855068455,
2.1484745277548... | [] | null | null | null | null | null | null | 3.646782 | 1.738933 | null | CO_8458546551612368649337834 | 8458546551612368649337834230221205043925709601976585601831559723492891424167975284998717011244916169716016363689601482384716018386107519240675851958104493 | 9603318691413933801539491061854649476473836747285193859503988789411166548516243871040395410658362014263347177047966229471916700028090452093103439626421025 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-7.0789,
-0.568349,
-8.11249
],
[
-7.7859,
-0.369519,
-6.91501
],
[
-8.87453,
-0.924873,
-6.45579
],
[
-9.34827,
-1.88258,
-7.30392
],
[
-8.72187,
-2.37888,
-8.40727
],
[
-7.54526,
-1.63222,
-8.85906
],
[
-10.4335,... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_17603"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4966118038419726799148073 | 4966118038419726799148073195879598457540584278052875413947966918166354574071915241095986920741998043627617149823752203148137497189621857569689842222144689 | 2025-04-16T16:47:26 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.687094 | [
[
-0.7273808060077706,
-1.3881716940657902,
0.0863747903543966
],
[
1.4685513970559299,
2.878327087684996,
0.26332895457739136
],
[
-0.6049162401821052,
0.29400862444602205,
-0.6689086483082107
],
[
0.7044715499170872,
-1.6915036008504398,
0.01172821217685... | [] | null | null | null | null | null | null | 4.86058 | 1.68726 | null | CO_1121059422603243370010356 | 11210594226032433700103565122555180676366622703305570622015233997874381870389028749561501530907594325233855412372485534818147231020577928513389518768035507 | 5291306516376688723890166217097311528390282091987521228243692054707906102081506418403414660325545796121223817730615487070202059685235717679443523946846161 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.671002,
-2.57501,
-4.49835
],
[
0.577676,
-2.88428,
-4.0863
],
[
1.11039,
-3.91295,
-3.43073
],
[
0.151529,
-4.83034,
-3.28739
],
[
-1.14259,
-4.81856,
-3.79078
],
[
-1.58106,
-3.58707,
-4.4166
],
[
0.357913,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_6929"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007374247418586712680281 | 10073742474185867126802815632726024046259125952894298152338708291004647370738333781988893757437923917553062730374108696795489207953005460149639081636006032 | 2025-04-16T15:44:22 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.384396 | [
[
-0.08654521128272594,
-0.16714303571548553,
-2.244803548159669
],
[
0.04165920079163749,
-2.0896337751721763,
-1.931810119025967
],
[
-0.0687203963743871,
0.22338584483351592,
0.773108253570946
],
[
-0.2650036762700323,
1.3463209973913277,
0.844147328580... | [] | null | null | null | null | null | null | 4.509509 | 1.681964 | null | CO_1291859643696198535998444 | 12918596436961985359984442929324633423289290253873527899135731775133278860833642832901264729867734367520288850383382675909090758854915849164939169360394147 | 8699105151039457873672734227157409767387693368292722085894142894210643685381934777551952655196725094990804249045218055973092984386020196194348098926557646 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.40142,
-2.07387,
-7.18111
],
[
-6.69841,
-2.19426,
-5.85815
],
[
-6.84607,
-3.39508,
-5.28026
],
[
-6.54523,
-4.44685,
-6.07016
],
[
-6.12105,
-4.4426,
-7.38122
],
[
-6.20332,
-3.16642,
-8.03488
],
[
-6.54462,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_15990"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007574782721888225679308 | 10075747827218882256793088716959609899247816655913178974974537273058015794088104286794952074000386901510688524058805601010517849455076606813072391139222772 | 2025-04-16T15:45:08 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.021239 | [
[
-1.2686125232014644,
-1.9646454184994964,
-0.5759186639037785
],
[
2.54241139322944,
1.7100894557822341,
2.5475847308247808
],
[
-0.5823972610265272,
1.4390247787100159,
-1.4036396699271319
],
[
-0.49751636405150607,
-0.7550037401924484,
-2.1258688203915... | [] | null | null | null | null | null | null | 3.984777 | 1.642748 | null | CO_3536397051206138112347645 | 3536397051206138112347645882526132422407514612370235873078251484090914033288521238506259748699575773770023726943391635090809685749594513360329800398802523 | 1589479725714607171722405168635193706977971098124300236205698660816911894652658627036583780891719505201036868563713306508539323145691276152766499976705020 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.779143,
-3.02266,
-4.38742
],
[
0.371044,
-3.16794,
-3.79416
],
[
0.906641,
-4.1542,
-2.97067
],
[
0.0954569,
-5.21188,
-2.99534
],
[
-1.05648,
-5.38929,
-3.78919
],
[
-1.56996,
-4.14792,
-4.40509
],
[
0.299229,... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_7356"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007544997038694072730745 | 10075449970386940727307458758024563077774625441926895536742464008561044647666680149603743147722374312533751936478154024232718872518034820636226624877642904 | 2025-04-16T15:43:54 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.879634 | [
[
0.45529707249388846,
0.08446069880822442,
-0.693569814196478
],
[
-0.9662649815753585,
1.938223669992865,
-0.2898157492398737
],
[
1.1722227930512261,
-0.7922838603157883,
-0.14268828296178498
],
[
1.7336882011249368,
-1.73977652131258,
1.688949455130694... | [] | null | null | null | null | null | null | 5.048888 | 1.735755 | null | CO_1685644028126945525716764 | 1685644028126945525716764132846528913187350131042319703949983561808918747623224139260445994233760981924319785030314856619489464434343671608307230689370609 | 12777097154395372498307708212181482012610214042775470559431018465384937530101689233284096731618785680073122737729120892388968305025303410364222629944278551 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0736289,
-2.56814,
-4.63254
],
[
1.15441,
-3.09588,
-4.32761
],
[
1.32858,
-4.17435,
-3.61366
],
[
0.192498,
-4.78935,
-3.35252
],
[
-1.09594,
-4.4396,
-3.65308
],
[
-1.20692,
-3.29018,
-4.37393
],
[
0.121194,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_6682"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007698962118892963553889 | 10076989621188929635538891939010090100501670277900715023893743560768846984902636799715709025128285898193142015311419998233401520269256765203496738470557288 | 2025-04-16T16:23:37 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.416175 | [
[
-0.23998215467835096,
-0.49763778354242766,
-0.6295860788911527
],
[
0.7437247367679042,
-0.9717548771291735,
0.19014942739890625
],
[
-0.5635859127544499,
0.7198397883394575,
-1.1494479656826346
],
[
-0.10818736825743401,
0.6620137557880164,
3.696902604... | [] | null | null | null | null | null | null | 5.049981 | 1.71415 | null | CO_1175557276006325299766324 | 11755572760063252997663247177547088616057599472614494571290988815407327956808199748252226691115341493586012420715480947730145067376740272063812463298729532 | 5502305296059905339706725492038399012692759961663626732042158526341945065408651170444556568172783021760786672148456906409624968616936214095923416227550221 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.90185,
0.193617,
-8.03926
],
[
-7.38186,
0.505092,
-6.81319
],
[
-8.38464,
1.31754,
-6.53882
],
[
-8.89217,
1.85019,
-7.71331
],
[
-8.51545,
1.63387,
-9.00309
],
[
-7.47735,
0.677562,
-9.16846
],
[
-9.83898,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_19873"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007612812104347953385904 | 10076128121043479533859047297882900562664073089612086695021751602797272451005135838870916648586189199612178557660675265044940336001187385206070636650121137 | 2025-04-16T17:55:53 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.952816 | [
[
-1.0370438719619066,
-1.2055307612572717,
0.024090407552727757
],
[
-1.7852047565588416,
-1.4905673526062608,
0.8750919531243613
],
[
0.7070473776887825,
1.5699930453105877,
-1.225656041877537
],
[
0.49358323982772223,
0.15886569556294028,
1.295368175308... | [] | null | null | null | null | null | null | 5.078993 | 1.657326 | null | CO_2525151501202517715551338 | 2525151501202517715551338180997045685061507219876503415341639952222105289464569162774725650934941789513579538701328073864607339599243494617879216112565968 | 4170907912754193798135634594519453046296092950321284435619743068923661331244793241321956885305085169838051277111941617323042756419470638246324984136778737 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.82022,
-3.15906,
-6.98858
],
[
-5.80652,
-3.56276,
-5.70038
],
[
-6.46871,
-4.64247,
-5.1017
],
[
-7.16353,
-5.34013,
-6.01779
],
[
-7.23303,
-5.08873,
-7.38177
],
[
-6.57046,
-3.92769,
-7.85511
],
[
-7.87709,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_15091"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007677862665680806509249 | 10076778626656808065092499378969187482074695766461333550994141927063243503615245817092563619568452563772876128619097027816100466339449377374546374962336198 | 2025-04-16T19:49:39 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,082.00628 | [
[
1.7449281768559706,
0.5981991404879033,
-3.362058003106503
],
[
-2.4138368251641813,
-1.4886810140865852,
3.945977344179941
],
[
-0.8524081903739609,
0.0961026597824167,
-1.1129744178918455
],
[
0.39628719990596123,
0.03901225588954529,
-0.12584132859640... | [] | null | null | null | null | null | null | 5.039344 | 1.660654 | null | CO_1216194944426924382025046 | 12161949444269243820250467113304098279525797806572676575117640541842476711046871504084602104454141201156701319535517815520307101993234952962261231854334220 | 7348519293177843559437935909974996691045948822474959247939268876748653726789596679965769925403012645384541719175835702324782132344274362954255640948956885 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.223127,
-1.47011,
-4.13643
],
[
-1.02423,
-1.72224,
-3.17795
],
[
-0.770129,
-1.67916,
-1.81291
],
[
0.480395,
-1.34426,
-1.57138
],
[
1.48514,
-1.14016,
-2.56988
],
[
1.06849,
-1.16111,
-3.94586
],
[
1.13777,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_3728"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007781529410102488386835 | 10077815294101024883868354810106081091629029041075685084837208830888168538102065422476316186981029553446729229245691102122820399251861018660206520606627309 | 2025-04-16T15:43:44 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.801786 | [
[
0.691887286965135,
-1.6421639234323449,
0.43206215198291165
],
[
-0.28295858349007286,
1.7363681027459936,
0.9079272525978904
],
[
-0.26993244031937363,
-0.4843987226215766,
-0.06124789399023687
],
[
1.1086076526290558,
-0.43291902667598736,
0.4897628622... | [] | null | null | null | null | null | null | 5.219734 | 1.740243 | null | CO_9475289848252872151384835 | 9475289848252872151384835963548549791515458427896577385041046627180794916123373656356832585165588789151419196830560863916970530593880595470585348457927128 | 2782297446409627312467605503176855126286830867462552999920906363205128818422855619519397545641704325743403965375190287891276770525964061176410871229226276 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.25852,
-2.95729,
-4.66689
],
[
0.097638,
-3.25379,
-4.56789
],
[
0.709126,
-4.24392,
-3.91969
],
[
-0.181055,
-5.08164,
-3.33316
],
[
-1.5409,
-4.91946,
-3.38293
],
[
-2.10088,
-3.87674,
-4.11148
],
[
0.0541339,... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_8321"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007889561245358809366801 | 1007889561245358809366801646141711501569202055184112374334979455211022264102997982357620689766725028424963045542077299624669718874307128633315588668775939 | 2025-04-16T17:08:25 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.61581 | [
[
1.6570378110702484,
2.1878621433278003,
-0.39913188512184017
],
[
-2.097374267718432,
0.9595218634188163,
-1.5691734637468662
],
[
2.9070471336983585,
-2.478189155352662,
2.2777429214825595
],
[
-0.49674448300207547,
-0.5927135813444784,
0.19754907808850... | [] | null | null | null | null | null | null | 5.250402 | 1.99189 | null | CO_1297352298809254425295382 | 12973522988092544252953828092363105706151590848728541143443648988889117564677430624233925209419538806580954281587138247570748126320729429121459807700724220 | 3307015797312031735426754900476911240981424265749866393272339665292784527404284131945644097050315043590619072097359122353827600320558085253631962836852099 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.730469,
-2.71972,
-4.56977
],
[
0.552904,
-2.82232,
-4.15222
],
[
1.0262,
-3.84509,
-3.57227
],
[
0.179738,
-4.82221,
-3.28964
],
[
-1.16591,
-4.8272,
-3.64398
],
[
-1.59774,
-3.70357,
-4.41273
],
[
0.381236,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_6910"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008096360493242170214419 | 10080963604932421702144194511692348056879768344308693116064387468333238549641515776694990414996023327156061903918336294323718613414528869714948765105436262 | 2025-04-16T20:58:52 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.510281 | [
[
0.59648625838383,
-1.625941412163133,
2.3539509976774617
],
[
-0.5314921394576209,
-1.3396559346218064,
-0.9079359254186706
],
[
-0.12972111497239056,
0.6896019986895737,
-0.35977028801127164
],
[
-0.608476433112344,
-0.02444126651738746,
0.8305526820080... | [] | null | null | null | null | null | null | 3.917551 | 1.835591 | null | CO_1106074213940112261596457 | 11060742139401122615964571467744880081875264677067864504965938266202089685439942280662417692063230961144263701988603868758139622078719577300115482935458678 | 3183977154204786884139841879828630214024973707826345529970612014803186227061945020325541327226557909245541052213507736275424916023535840402757472733734045 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.42261,
-3.27429,
-5.37964
],
[
-0.1334,
-3.22396,
-4.87401
],
[
0.393836,
-3.91106,
-3.83381
],
[
-0.510516,
-4.65982,
-3.17068
],
[
-1.83896,
-4.88389,
-3.5487
],
[
-2.29503,
-4.15002,
-4.73804
],
[
-0.482268,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_8653"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008091613038046634686476 | 10080916130380466346864763942141167884261150375633637721622803441227041233110937633705082402875139786060343992075890704343194829244047634817332635957084158 | 2025-04-16T17:32:52 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.670074 | [
[
-0.4758082936388691,
1.5632759456163854,
-0.4675821231289265
],
[
-0.3232685535529473,
-3.0567703752359363,
0.9817763215406008
],
[
-0.4598980039177414,
2.016513223174996,
0.279170729014356
],
[
0.09700896955393909,
-1.8158761872477314,
-0.87523939107762... | [] | null | null | null | null | null | null | 5.833978 | 1.87858 | null | CO_9629207668940428792511908 | 9629207668940428792511908166059532672991280582358235655645302359722599078621707264402748877049482197752363093398869009279972492039432761866315873931120399 | 7733605574893116454073948442038336153422071950794504195382641208331056344933184196435552157043110547028758869587496220605353675291680961774900800114130316 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0500839,
-2.58384,
-5.24625
],
[
1.02557,
-2.13932,
-4.43361
],
[
1.396,
-2.73066,
-3.25709
],
[
0.447103,
-3.53658,
-2.794
],
[
-0.58255,
-4.10633,
-3.63735
],
[
-0.866568,
-3.50097,
-4.88418
],
[
0.402478,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_6120"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008056674971669355215727 | 10080566749716693552157279703722237758873851386487851900275888447601781955898018521414250863956411932762318103245242144168418108434309079579580169048937668 | 2025-04-16T18:29:07 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.850054 | [
[
1.8133307143487665,
0.3280368704178565,
0.9083435479953361
],
[
-2.219131998650518,
0.4359957098477344,
-0.29927172573643707
],
[
0.9436029008769086,
-0.4439443500927132,
0.6322876625641597
],
[
0.13992295405604416,
-1.2404692197699796,
3.376715070224903... | [] | null | null | null | null | null | null | 4.428612 | 1.856 | null | CO_2099134910679563392945608 | 2099134910679563392945608416637818641362724217815690994813073235607403793002566524363483719343493366225035803974577696739622500613047325410120034323274921 | 5504722763819585766049741297851638474191022693750309662998766698342497781346864930712509199078056571073735679780382726716724121256325528986049256001751386 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.50453,
-3.4548,
-7.0347
],
[
-5.30793,
-3.75035,
-5.70995
],
[
-6.28098,
-4.29394,
-4.96578
],
[
-7.31306,
-4.78625,
-5.65897
],
[
-7.48684,
-4.74122,
-6.99456
],
[
-6.55686,
-3.9102,
-7.68169
],
[
-8.37451,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_14699"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007967653804877577129064 | 10079676538048775771290640352817201174900767402660709643658647808067489061233143841793354909963095905079708717297618947542326961412188147347220544431594839 | 2025-04-16T16:06:34 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,082.249218 | [
[
-0.2916110231413582,
-0.9636934902140533,
-1.7305833312856544
],
[
0.32467832057075563,
1.3950579137652044,
-0.7650685487077762
],
[
0.06923165915937508,
-0.5865341965386438,
1.834197521145732
],
[
-0.3872488197299606,
-0.06413811151521141,
-1.6197750365... | [] | null | null | null | null | null | null | 4.400291 | 1.569684 | null | CO_6826857579132201007384879 | 6826857579132201007384879243920633146645115379183420677917309683427691353538955895628133908414282247074535865000200096553102773716145568201722649659775171 | 3664094469203135890353415332690692186610899945017614895854903178690850343081607310774046176601004325807543858937717203120263825924519673743180766340977418 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.8368,
-3.06369,
-6.94588
],
[
-5.89299,
-3.47185,
-5.65224
],
[
-6.44849,
-4.54844,
-5.14761
],
[
-6.98774,
-5.34439,
-6.03478
],
[
-6.96694,
-5.04949,
-7.42743
],
[
-6.36667,
-3.91815,
-7.95678
],
[
-7.68093,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_15191"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007933756957901070990209 | 10079337569579010709902098099306746706482188160769486413521036296296123246837447839732153216151780492563238613925796901000198270662928579774022964570408909 | 2025-04-16T15:23:14 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.958082 | [
[
-2.675612911180892,
1.659617975252334,
0.6222445361007822
],
[
0.8678024472586716,
-1.5307398584597707,
1.7014860175683564
],
[
0.7597607823903434,
-0.47526190592972156,
-0.5264098664804713
],
[
-0.2807066855745151,
1.1766762865218168,
-0.385605320192128... | [] | null | null | null | null | null | null | 5.030143 | 1.911765 | null | CO_9058474110042618695459032 | 9058474110042618695459032516750159866828262303732497882473325449541230627604081911289603156002388035796219617293102838833912353862232070084682950675321181 | 9426032105152226247407226113483546356009590374846369781487445597256978947048225866964244902940866097214094848744260687291912112802458391032631925101322535 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.71813,
-3.45276,
-5.95475
],
[
-1.73822,
-4.29724,
-5.76771
],
[
-1.63717,
-5.19708,
-4.77392
],
[
-2.70888,
-5.2438,
-4.02473
],
[
-3.83083,
-4.40072,
-4.02153
],
[
-3.81706,
-3.40929,
-5.05997
],
[
-2.99956,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_9806"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007913512807466329770687 | 10079135128074663297706872670615807684680377138633841489934313874417526565235514455039152593671640710620977813019265764327282893721516345721869104394908034 | 2025-04-16T15:45:08 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.413646 | [
[
-1.1753710269944093,
-0.6648671138246754,
0.6372571888711677
],
[
3.211606244623395,
-1.7626901138136537,
-1.9260296839760183
],
[
-0.26868268684495855,
0.7213922232590987,
-0.5322466748654912
],
[
-0.9684375231807782,
-1.1688057016638593,
0.895477418368... | [] | null | null | null | null | null | null | 4.668019 | 1.784925 | null | CO_1216835338533960688778591 | 12168353385339606887785911087683424010229645055451431858043685378121317971135971819411634234138542880256777114994252971305614518227396148385750117786403859 | 6968182824568547822543072859413635566944845803505732211751037148348840956732866263911257837259408267581071335250064729223644922564451559676511419959118339 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.797687,
-1.5166,
-6.03292
],
[
-0.129339,
-1.92414,
-7.06551
],
[
0.598062,
-1.25115,
-7.97036
],
[
0.483261,
0.0925015,
-7.82029
],
[
-0.283634,
0.701495,
-6.8171
],
[
-0.964847,
-0.228827,
-5.94997
],
[
0.9822... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_936"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007963454267711602660368 | 10079634542677116026603684406763472626652078330025934728080365101722788839759979519072093014688423894760312068690556649305121041322850501111123517069300555 | 2025-04-17T18:37:27 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.062811 | [
[
1.098902766176103,
0.1474483606469531,
1.8217390140950913
],
[
-0.7220166663552672,
0.010495067154229373,
0.8099677418864504
],
[
1.6478142661705921,
0.17810461389947746,
-0.4295843270860317
],
[
-1.3911985085180516,
-1.6754935736903407,
0.37462683000761... | [] | null | null | null | null | null | null | 5.21551 | 1.829268 | null | CO_1148448712994973283994266 | 1148448712994973283994266562723993985660436064514783024296616831382663626294849737805408171623602898341581739580615839402141085291898300533614253743413380 | 131726495065011690237651940184669859568986124790400073871237331217083113953447049165505393492036521613676149339827558246780764989713127757752223528279792 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.79973,
0.0848232,
-7.74208
],
[
-7.21475,
0.57487,
-6.5639
],
[
-8.30773,
1.32273,
-6.25974
],
[
-8.88073,
1.70523,
-7.40042
],
[
-8.62821,
1.12889,
-8.67541
],
[
-7.45279,
0.399076,
-8.82703
],
[
-10.0868,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_19249"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007930834985708579797600 | 10079308349857085797976009835778830445698979593475791057573102368717874281482787001083985265242721948551923232980490968291644946047111624506161247651499327 | 2025-04-16T20:58:52 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.524571 | [
[
0.31279698974303205,
-0.638809623790809,
-0.7390023858531295
],
[
-1.4956713076353607,
-0.32334053796542234,
2.414972964686377
],
[
0.5869027914217988,
-0.02220107690988281,
-0.6198031370511788
],
[
0.15379252904760987,
-0.2491436889094293,
0.06786655716... | [] | null | null | null | null | null | null | 5.601596 | 1.788529 | null | CO_7371957114784540022457818 | 7371957114784540022457818281028162287292937705045658082790235734819677966272104670065573866101128003803673208060656827769960712057645067949232897493732514 | 590142808836941801246277916942476972610168962900230137242146291817763882682291014055125171818745270955148663143679451605233607024520619165155581810041105 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.77087,
-2.94362,
-7.08529
],
[
-5.79918,
-3.6609,
-5.98128
],
[
-6.43866,
-4.84773,
-5.77445
],
[
-6.81984,
-5.36946,
-6.94802
],
[
-6.67447,
-4.77969,
-8.22299
],
[
-6.19588,
-3.49084,
-8.2758
],
[
-7.38167,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_12354"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008131497020114075374032 | 10081314970201140753740324295584013865185350443889869159676660304471395948958767119988588542723503021501951790151564887972230572402094665727406928969941715 | 2025-04-16T17:54:28 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.585531 | [
[
-1.0215325319966646,
-0.073757137042441,
-0.8671259672378223
],
[
-0.9855576714007324,
-1.5153933020893504,
-0.707372608468037
],
[
1.3896677556503607,
0.5853503565021576,
-0.5049142801769472
],
[
2.7891227895510853,
1.5291440594362289,
1.894243795816883... | [] | null | null | null | null | null | null | 4.771771 | 1.815251 | null | CO_9479124119887810662904725 | 9479124119887810662904725383001685011773374163848804454330046259743914075473414325661820037005838525434074297838325224352837062204118627279031347635696397 | 6540490648079422032705975078337989654922933534898242741727793908900747822837840617792833149654646658784479973847329350988394204903836834452680285538492152 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.9773,
-3.30381,
-5.14036
],
[
-2.06319,
-4.13344,
-4.58827
],
[
-2.31874,
-5.41416,
-4.16
],
[
-3.55693,
-5.89438,
-4.45435
],
[
-4.52735,
-5.09685,
-4.92788
],
[
-4.30269,
-3.73685,
-5.38069
],
[
-4.15714,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_10234"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008148724027811575819328 | 10081487240278115758193285318486304595362093142474324837609018043075826470467718578520968806737990589849482546957487216042484965338681439449331962242508094 | 2025-04-16T22:04:30 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.386695 | [
[
0.244223597680868,
-0.7139769614920972,
0.28395032054627944
],
[
-0.4595163998034162,
-1.1032305037453822,
2.4531073576565583
],
[
-0.3325159487097489,
0.2444738085603744,
-3.263946718031411
],
[
0.9812516158834036,
1.7930449865440687,
-0.579066897846961... | [] | null | null | null | null | null | null | 4.287674 | 1.82086 | null | CO_2313433126522766809272008 | 2313433126522766809272008125744074898014175442730620274658162709417403876282322517110773037602301165642390522508425252259406421236674430640333601198618812 | 3209673594695769203396465282973831243387932246290403412925798526463996683905328906594872206613369980352315545379059591354942863623501220712768081955445494 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.219375,
-2.26606,
-5.18622
],
[
0.976646,
-1.81349,
-4.1884
],
[
1.05585,
-2.28127,
-2.86348
],
[
0.291008,
-3.39777,
-2.79462
],
[
-0.508516,
-4.029,
-3.75451
],
[
-0.483335,
-3.39364,
-4.98343
],
[
0.165605,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_6023"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008155439098686515679546 | 10081554390986865156795467633549211167701248173449026073562392031482061770581564317809506620709654684079055043024453309463948284101600120716558957470022485 | 2025-04-16T19:56:48 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.781699 | [
[
-0.7539066283637634,
-1.4843836313900363,
-0.04725039489216439
],
[
-3.7059743747317175,
0.12272084767971783,
0.3931337622703101
],
[
0.33091668055789497,
0.9366906627151539,
-0.3386524030527218
],
[
0.27861436756131147,
-1.3925904962532607,
0.6685877539... | [] | null | null | null | null | null | null | 4.307062 | 1.83803 | null | CO_5422378432803322369510477 | 5422378432803322369510477938976757965218875805709060692699729670580989204902301048770791221111150647474803262820277615107559172175492638362125063734005457 | 9193615517752740343674254676692505991404030748788904751546033335044713606366668628677051224847761128495871786696465278187137718377149492720256414857769874 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.96119,
-3.2936,
-5.12837
],
[
-1.97879,
-4.17676,
-4.67053
],
[
-2.20882,
-5.44685,
-4.25154
],
[
-3.50484,
-5.79369,
-4.40786
],
[
-4.53814,
-5.07587,
-4.91541
],
[
-4.28997,
-3.76387,
-5.26775
],
[
-4.11166,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_10206"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008196776985050909860084 | 10081967769850509098600847718957239529714166468104472407684193743928314318922407131025832300103827600102916170856980883373254878509846941070209872530954020 | 2025-04-16T20:10:51 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.337896 | [
[
0.6088710464578394,
-0.566447943611889,
3.343281346117546
],
[
-0.8935433793340637,
-0.5143893368792268,
-0.5398484022792651
],
[
0.9419724105702463,
1.4338991416289657,
-0.7711048319707386
],
[
1.0036925396519605,
1.4009944595891957,
-1.8863688745485356... | [] | null | null | null | null | null | null | 4.568077 | 1.919016 | null | CO_1091328476609770052990441 | 10913284766097700529904412449550197831993698692190581428510922260513731407424964357947916726441890033936657380186463090488313952689221377738533407240334092 | 9400112128115574791221621480692294275867641491099865869992146774659739980094437207687921256461603170792282041908723026759040691708553060330258541640757604 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.69269,
-3.04014,
-7.38208
],
[
-6.03564,
-3.62108,
-6.17832
],
[
-7.01186,
-4.55883,
-5.97876
],
[
-7.74927,
-4.66102,
-7.10222
],
[
-7.59064,
-4.04459,
-8.4365
],
[
-6.29645,
-3.37007,
-8.4948
],
[
-8.87076,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_13307"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008249359381266542794332 | 10082493593812665427943328170952169679534817597449609726040065280132587979867580711526734534640448911663247062095865475144026425122015167928439387240864037 | 2025-04-16T17:43:28 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.078002 | [
[
-0.5058249263588598,
-0.15663764790452783,
-2.1670647190970755
],
[
3.3474529729127838,
-0.36441024712863507,
-0.9575314510497791
],
[
-2.919479622286658,
-0.6040446216937033,
1.0689902073054736
],
[
0.07399824146012829,
1.8199350673728265,
1.02092109813... | [] | null | null | null | null | null | null | 4.214386 | 1.710385 | null | CO_8548860870051185621107242 | 8548860870051185621107242001707362624522437081281151903294288933314919175563129891565873121955700026608120625259377815391433065416244385520253280266321264 | 10872630850567286526450103755981875816789337370547620876991820161203810999227493528267039162655265097456103539233517464192955005198749760395297667213097547 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.30125,
-3.61854,
-6.83778
],
[
-6.36389,
-3.3822,
-6.01262
],
[
-7.57714,
-3.71539,
-6.23672
],
[
-7.75727,
-4.54619,
-7.27075
],
[
-6.823,
-4.76032,
-8.25108
],
[
-5.6119,
-4.12409,
-8.07735
],
[
-8.86362,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_12787"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1006646155879456566130059 | 10066461558794565661300598462484274691310444115398194362894035929029273064532746112849911451249259830123021701583634617873655120702714760976375704234751177 | 2025-04-16T21:12:08 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.953684 | [
[
-0.5980170112515208,
-0.5278278726780208,
-0.1510818389127838
],
[
0.912645267102275,
-0.05865298601282538,
-2.4256231886043627
],
[
-0.38678439017718524,
0.6175872313418586,
0.8382584832711973
],
[
0.9391884350998281,
-1.3260786336905308,
-2.25512854129... | [] | null | null | null | null | null | null | 6.136231 | 1.911083 | null | CO_9263878439030789717271250 | 9263878439030789717271250237377389214709182404327894545309681332262517755177536719589901674189609054735112023787361534580510464108214154533936587108058714 | 5462816464469753671702901152432789459936023155517678036305663246314322388173606460275882055322469450285593271253440374321296421824151986687463643256584741 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.8322,
0.0116942,
-7.60698
],
[
-7.50908,
0.301327,
-6.4417
],
[
-8.57806,
1.07038,
-6.32005
],
[
-8.86366,
1.70307,
-7.44693
],
[
-8.26248,
1.42481,
-8.73725
],
[
-7.28257,
0.448545,
-8.84101
],
[
-9.78373,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_19559"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1006686708516407306145794 | 10066867085164073061457945516169757315648345134330063209809174185885074864804559487034981047418591972337629375976997823787812248503476693808014499095120104 | 2025-04-17T18:16:17 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.059514 | [
[
-1.9556863946336338,
1.1225752304954368,
0.7690884011393612
],
[
-0.8689255775496969,
0.548091918430768,
-3.1718110064738205
],
[
1.5263774296073709,
-0.7224026068799824,
1.6093676516523263
],
[
-1.0178292375235538,
-0.06518015093194265,
0.65388298630665... | [] | null | null | null | null | null | null | 3.719038 | 1.684404 | null | CO_1236697737947568135321464 | 1236697737947568135321464766729681692766622625064891754076520624686495094362502397780908368268527233622598868340139467557488208632940811954150273072999316 | 12512326001929471755728715569715202668156677952073580606633357550296273349205683333647144056406381773016925343688538836243924820727344344132297819388640829 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0131038,
-1.08377,
-4.78992
],
[
-0.846151,
-0.55385,
-3.77525
],
[
-0.675352,
-0.703693,
-2.50985
],
[
0.455995,
-1.44436,
-2.25175
],
[
1.37894,
-2.08621,
-3.10583
],
[
1.01614,
-1.86839,
-4.48598
],
[
0.72930... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_4533"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1006962222794518595690853 | 10069622227945185956908537915076400332053827306597705402651347310663571929164451883600633187429201457262026774336396663768921861288063300966574851616042713 | 2025-04-16T17:11:09 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.374103 | [
[
-1.7498846939318085,
-0.9203554047758005,
0.7150350456272717
],
[
1.0438086721703994,
0.21212201884533682,
-1.6540370150803272
],
[
-0.8310557056133088,
-0.7400084330636234,
0.24682457663282556
],
[
-0.09211402950564013,
0.4791083019457042,
-1.9049894207... | [] | null | null | null | null | null | null | 4.613931 | 1.627727 | null | CO_1556326621248151480270443 | 1556326621248151480270443919930095516359031526594653729940644622433600747622784698864977105769664429310801509786342225939640439451494093717146727300270219 | 9289985303038756386217978648605258902478525395365214521522539071377987728458025508445711915803656416770316091313738878355113353744928802730961585780716240 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.79295,
-3.20415,
-7.24946
],
[
-6.41007,
-3.41787,
-6.02643
],
[
-7.524,
-4.07345,
-5.7601
],
[
-8.15881,
-4.46622,
-6.86249
],
[
-7.761,
-4.17827,
-8.21747
],
[
-6.4921,
-3.69143,
-8.38741
],
[
-9.41267,
-5... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_13763"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1006965719578026330271092 | 10069657195780263302710927704266859065220885832601559154489525848051201919044605551961389585511328521537739226034876104611978133264417087218151819818279664 | 2025-04-16T17:11:48 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.73563 | [
[
0.34136916416209395,
0.9632685219958276,
-0.6157702753884238
],
[
-1.8940313117077703,
1.1655924215648255,
-0.9312571404964096
],
[
0.46793337237052135,
-3.458634198903514,
0.3050031593489785
],
[
2.714657950332987,
0.0942692254694996,
0.6063906197147254... | [] | null | null | null | null | null | null | 5.156131 | 1.838428 | null | CO_3163814559556779902142493 | 3163814559556779902142493654088904527976340000891705983389338955978992821863072314574492862575308824415572095764018039416412093458622178753968991439241261 | 58080297357221720021310379511118173977683931624047994870589270244403699634741804300039654393372649647356397551093530161389436056183404073355443161401866 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.16393,
-2.79287,
-4.08425
],
[
0.100564,
-2.77956,
-3.53729
],
[
0.69734,
-3.79454,
-3.00854
],
[
-0.0356034,
-4.99049,
-3.18663
],
[
-1.27565,
-5.11118,
-3.77292
],
[
-1.9001,
-3.91221,
-4.22815
],
[
0.405517,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_7218"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007080358893857708495563 | 10070803588938577084955631191003343668868304398869485401541475968484535160329841814067557656444499381804131167023576471539672734935375955265657463627140936 | 2025-04-16T18:33:37 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.585362 | [
[
-0.4136532225950318,
-0.5558801114913144,
0.987947033525655
],
[
1.6673714770297596,
-0.4566240140732466,
-1.0017454913868238
],
[
-0.5597308439176871,
-0.17273830604177906,
0.16093286239588156
],
[
-1.3539747617297826,
1.2227810017889276,
2.476597692739... | [] | null | null | null | null | null | null | 4.849554 | 1.834052 | null | CO_4232247274806361303476043 | 423224727480636130347604354208824540915424978752005249260048123946096522512370533743213701762508498986950264834356240252640082410457818982007989356778384 | 4256088867666980552890222200524567624619035435302898433630388905442152855947467008574353732926210424775169365568724675602317638233341119470072660506343470 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.90457,
-1.52853,
-7.54141
],
[
-7.59502,
-1.07086,
-6.44705
],
[
-8.78571,
-0.51482,
-6.40881
],
[
-9.32611,
-0.473443,
-7.63899
],
[
-8.72057,
-0.829057,
-8.79167
],
[
-7.55198,
-1.53545,
-8.71441
],
[
-10.6544... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_18161"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007080176313583598441788 | 10070801763135835984417886402457877241010637872772885911938936859541071475801694075166192202692195141616437495355653951553598502646667118109719857987116845 | 2025-04-16T16:06:08 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.99086 | [
[
-1.7550146674232487,
1.2890023248555236,
1.240278417712817
],
[
3.890015968096226,
-0.4615154849932335,
-2.093796729146633
],
[
-1.2363149386163028,
0.7629046799231366,
0.36010549253442325
],
[
-1.0303484543196553,
-2.2000908206277674,
-0.078633430526062... | [] | null | null | null | null | null | null | 6.111701 | 1.889329 | null | CO_6694604677631989989104574 | 6694604677631989989104574821155444522444000322694683589666230982313466115861364340456330192459163594867111349210097269247150519176133150245909433477415539 | 8434512683725852341828112170289150864804129313159592822219188703050868705145194345320543003061873526284678502984816635280598932854434111198552221904815663 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.13458,
-1.66034,
-6.98524
],
[
-7.13182,
-1.11992,
-6.09365
],
[
-8.25164,
-1.69617,
-5.83484
],
[
-8.45046,
-2.74969,
-6.61754
],
[
-7.63197,
-3.44057,
-7.51337
],
[
-6.39472,
-2.79691,
-7.64148
],
[
-9.51998,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_17045"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007095309859316646809850 | 10070953098593166468098509879337151382244766532393165764911543579284273678496879534936132607761111950088111417297034871899160003195775820015696357730236487 | 2025-04-16T18:45:26 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.917509 | [
[
-0.07047360709508807,
-1.135528088330544,
1.140584342845353
],
[
0.9012795354699294,
1.5297771753531775,
-0.8143041522765097
],
[
0.07837324590265915,
0.2965775139610932,
-0.6593902275020305
],
[
-0.10914398038948107,
-1.0097505049668734,
1.4897087433490... | [] | null | null | null | null | null | null | 5.346449 | 1.87991 | null | CO_7489535930931364251836261 | 7489535930931364251836261158689114643146511985118712950568271164970174550335450345721942350446376931041983223602499275025157134785279460484028496681818604 | 12637110263934495608835401376946362878235874604408891501974967891658421982707807903084589574424114238638623764133576505418374699889118745704572533403036500 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.203446,
-1.90802,
-5.12425
],
[
0.670397,
-1.41044,
-3.93212
],
[
0.654442,
-1.96788,
-2.72371
],
[
0.128148,
-3.19159,
-2.79007
],
[
-0.30465,
-3.96848,
-3.85907
],
[
-0.30016,
-3.19637,
-5.09086
],
[
-0.135152,... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_5902"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007144143066673621060425 | 10071441430666736210604253598237245859466636659135361328150194266320892702540324028015454795226701427669299727659951607258570162199212602937902935998122779 | 2025-04-16T18:28:43 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.28856 | [
[
1.8527400119736257,
0.8367754309177973,
-2.1908152388034305
],
[
-3.0929837384033223,
-0.08404873982116878,
0.4846979349384907
],
[
0.1219814897082127,
-0.7735202125580019,
0.7277884285844362
],
[
0.6316849015199415,
-0.34832606735086613,
0.8934783331782... | [] | null | null | null | null | null | null | 4.005952 | 1.775378 | null | CO_4817156476224853351121408 | 4817156476224853351121408237220921078552468884211897664074224955881991674775550727766230494943340691258643320783710863660869191427498415880982615568282164 | 2171360919134552309131989730196773327603299528849822681095846740444491177741693207896934136372392811373481751336700056064052504106014977511595314815468838 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.467918,
-1.10999,
-4.18774
],
[
-1.19073,
-1.67179,
-3.27151
],
[
-0.772509,
-2.19427,
-2.14013
],
[
0.548425,
-2.09844,
-2.04153
],
[
1.49654,
-1.43909,
-2.85238
],
[
0.875885,
-1.01212,
-4.02224
],
[
1.31333,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_4141"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007171660532946343426115 | 10071716605329463434261156820556488103480786949896532970816690234378764121177201410002705044848019450391532016518649643366771491114798936622977884413981754 | 2025-04-16T21:57:13 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.271172 | [
[
-1.5596767249926362,
2.0972398389963405,
-4.181765322729027
],
[
0.322148458749195,
-0.9895168140868567,
2.7301562810670585
],
[
-0.9096184526500135,
-0.6915447105443203,
-0.175805882751707
],
[
-0.40929990020445123,
-1.752044226306058,
-2.32076878537272... | [] | null | null | null | null | null | null | 4.931345 | 1.829435 | null | CO_3486754080899637814235297 | 3486754080899637814235297499713154270229468527283989793281306550824858054495022360251682987756721940631588089679094154428497573513135389364510307144352005 | 12594927395275867378260835627018923600564004983117766982199611231927621185229839362419967000284279475823973527108561573472640637782120128638667548999148613 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.48819,
-3.56849,
-6.20505
],
[
-4.29863,
-4.47635,
-5.30836
],
[
-4.72713,
-5.74268,
-5.24199
],
[
-5.62199,
-5.97687,
-6.19755
],
[
-5.97098,
-5.14869,
-7.29608
],
[
-5.30558,
-3.88189,
-7.36021
],
[
-6.32723,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_11428"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007200217987808388016187 | 10072002179878083880161870658703023764694502687802765951169405262552736672046424255684449309559029543115516563909596007653937996951416274014880779634018722 | 2025-04-16T16:42:47 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.252884 | [
[
0.7972447138020162,
-0.6999096461867448,
0.33253719712066016
],
[
0.29877173761846326,
1.402837434004971,
0.28659162811486455
],
[
-0.18221076089782465,
-0.955480328935281,
-2.02266658951849
],
[
0.613445959419352,
0.5174595154353889,
3.9221357598553954
... | [] | null | null | null | null | null | null | 5.48909 | 1.846838 | null | CO_7412988258373558114759299 | 7412988258373558114759299496013095920057964748578457346276966665535924854776926159790468783199332470836533706731370631406363339461849477161264848875829756 | 8548841100692656838469301059506786034060544698752977649780040997743863767301213845565935321515402364985561742043379198581177845600549333555940084192456706 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.081568,
-2.4267,
-5.22397
],
[
1.07633,
-2.07646,
-4.36528
],
[
1.23242,
-2.4979,
-3.09279
],
[
0.433497,
-3.58149,
-2.93919
],
[
-0.5756,
-4.17148,
-3.66739
],
[
-0.70113,
-3.47627,
-4.91502
],
[
0.322699,
-... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_6092"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007285219578865949387154 | 10072852195788659493871541199566701855551307039199525294328356557858296494500789061033163812978515660441956061280722664613205532190938105620423892829477042 | 2025-04-16T16:07:34 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.67687 | [
[
2.587050401784711,
1.6784076414724605,
1.2469261348407779
],
[
-0.3679032256978279,
2.7284954358876656,
-0.8556735073976756
],
[
0.8708162524797627,
-2.0232606777419284,
0.3241488448621294
],
[
1.1419459757078319,
0.477781360366346,
0.9453331286225422
... | [] | null | null | null | null | null | null | 5.024977 | 1.827835 | null | CO_4766216897580259591179976 | 4766216897580259591179976515554498825032261899752546421572030080578519899631795923781805527224156154975530615671384691799531503233735830789981014978805700 | 10943590355811389111650522008410927477581314233704451131598670060783831246368607002760263504784017316255624056466460024497208767748087746661179720591146264 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.818182,
-3.09039,
-4.38459
],
[
0.370186,
-3.15887,
-3.70032
],
[
0.8178,
-4.12274,
-2.96494
],
[
0.068543,
-5.22403,
-3.11523
],
[
-1.16043,
-5.30075,
-3.76384
],
[
-1.60578,
-4.1455,
-4.30452
],
[
0.366393,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_7345"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007251005963361183836973 | 10072510059633611838369736414805153285801222939890216580408573140904480543480953010498253223189688085340118412856761760316621929968185575934102105269601023 | 2025-04-16T20:03:53 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.810312 | [
[
0.6220190427604992,
0.7783032732182372,
-1.8728739654146709
],
[
-0.05228583463710127,
-0.08813667389587772,
1.5930280573025828
],
[
0.7258153618569592,
0.7860871298683937,
0.32413236650264715
],
[
-2.612925762582195,
-2.7991962708871934,
-1.301270029849... | [] | null | null | null | null | null | null | 5.222926 | 1.587528 | null | CO_5338053278266628687016977 | 5338053278266628687016977597498402967284570067720491425635382663464822563785794805570082765126226983687993658718827737833048634376028041058828103913657619 | 6032284766953938324564034258746667055811173384246347033062936434699938670441822158718853097623045559738174988783767815608721898441958359827759793377039262 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.83962,
-3.28482,
-6.80614
],
[
-5.75478,
-3.69755,
-5.57051
],
[
-6.38309,
-4.751,
-4.99454
],
[
-7.15371,
-5.30087,
-5.89287
],
[
-7.36841,
-4.98395,
-7.26351
],
[
-6.57052,
-3.93986,
-7.7463
],
[
-8.02089,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_14994"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007269730956183072396407 | 10072697309561830723964076759139220399283585084326689272193535708702485865943249769252938262179397779669448117450339630047500373828475044259113646809429965 | 2025-04-16T19:00:21 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.370006 | [
[
0.7363528391048033,
-1.697587584627693,
-0.7796952609534462
],
[
1.082224931815935,
-0.4938000603472252,
-1.8363093530056906
],
[
-0.0028061171818697275,
0.8112730014138583,
0.03069666859735973
],
[
-0.9489453584774615,
-0.08666923261988163,
0.8264591105... | [] | null | null | null | null | null | null | 4.427815 | 1.699265 | null | CO_3491787770331512099227711 | 3491787770331512099227711218612786388250738584722483277686980417913543816457351072527018990112914653613567407108614789294078191984189541622861710619125107 | 583037638885338103449253007247777263421931112821833974035697722546350314857162402788642447520898817697845191327459004209247910484149748127608954982225113 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.49412,
-3.31155,
-7.14886
],
[
-6.38853,
-3.30585,
-6.1076
],
[
-7.51556,
-4.01385,
-6.0628
],
[
-7.76896,
-4.60541,
-7.2493
],
[
-6.94486,
-4.81473,
-8.36786
],
[
-5.61913,
-4.21318,
-8.20491
],
[
-9.01466,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_12862"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1007450403203747690312481 | 10074504032037476903124816046826057720948889393171467544133093601662947351810825874894311798275407677340408641214139595451871681409576467102291840541266943 | 2025-04-16T21:43:16 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.493623 | [
[
-0.7134609286556802,
0.42495607627672144,
0.8566101720419285
],
[
1.1717284422667593,
-0.5099184977670758,
1.0191735247444724
],
[
0.45463793811459946,
-1.114257995367303,
0.43707547603485924
],
[
-1.282961705182171,
-0.30062988947060365,
-0.535871913951... | [] | null | null | null | null | null | null | 4.717185 | 1.709591 | null | CO_5848348747768104991958058 | 5848348747768104991958058343061086904580905795598346694626192033055132863512923072667838396480831291205081910013644967537732988260740298626497614001746725 | 3747858279570329967309241121476085264331219845871483861462204232005421534216327944615883995356314280132430778245098394906893671254405494987987044069728833 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.47528,
-3.62959,
-5.93312
],
[
-2.73743,
-4.6371,
-5.50599
],
[
-3.04744,
-5.8999,
-5.22215
],
[
-4.34453,
-6.18132,
-5.34996
],
[
-5.27108,
-5.21074,
-5.65402
],
[
-4.79503,
-3.87517,
-5.85253
],
[
-5.15365,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_10741"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008281198386397992174872 | 10082811983863979921748726112451467815611184867292937766194268565955708971201388321114658308883509166476230905734387361873442275145397680752208087956982700 | 2025-04-16T20:51:28 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.13906 | [
[
0.5123208691231684,
-0.697953925100828,
-0.1001320523168598
],
[
-0.19500794159992874,
-0.4008768566628,
1.9348325970678386
],
[
0.14880001976553459,
-0.031089460650491306,
-0.9601766613877152
],
[
-0.5702032750096805,
0.9437416660093905,
-1.206840357195... | [] | null | null | null | null | null | null | 4.222802 | 1.740879 | null | CO_8117123006699269638693042 | 8117123006699269638693042808586313690657789373513223769697546717901802778125370414976331456073924875504972568966916383124120558654810217018420044234134726 | 3709728598077695101966040156529343668084756886585650137994019677404031710988375092543609708490202937128006893254965239197688202234631226304835701478784940 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.35845,
-3.19923,
-6.76147
],
[
-5.32683,
-4.05826,
-5.75854
],
[
-5.81406,
-5.30066,
-5.54812
],
[
-6.22269,
-5.79595,
-6.72953
],
[
-6.09572,
-5.09485,
-7.96519
],
[
-5.69916,
-3.72522,
-7.95378
],
[
-6.89863,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_11918"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008245986344544120002969 | 10082459863445441200029696449541041947529563035398802283747871641330283325521749321993296571144094724331865436172062099918590294242529031128160238322235151 | 2025-04-16T17:11:09 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.790125 | [
[
-1.630568362049326,
-0.02560385814296236,
0.10817869543665388
],
[
-1.7190571524688767,
-2.740364191125258,
-1.1487671492513951
],
[
-1.1567027802652037,
0.443207160326403,
0.13852576262836702
],
[
0.7183697452172273,
2.1079637818909567,
-0.3933479809435... | [] | null | null | null | null | null | null | 3.432844 | 1.711798 | null | CO_1191537132930084546529531 | 11915371329300845465295314926226935778555040998051800353817456593550565109785513389016312428731629573177873234344209894291249739463978617531697357144555280 | 1373285061677555944709415249544378859880252212848527087627939832944552402590948622290877153292154531792986434961610646142619333435664572614875184246761441 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.4456,
-3.3633,
-5.68755
],
[
-2.53594,
-4.213,
-5.21316
],
[
-2.71645,
-5.57932,
-4.99113
],
[
-4.02943,
-5.97359,
-5.16481
],
[
-5.0967,
-5.05562,
-5.51387
],
[
-4.80806,
-3.72885,
-5.82931
],
[
-4.64725,
-... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_10622"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008298365421221386318678 | 10082983654212213863186783807259774063864742720857759274398024203031186860649109594771231956456956105298134558700457248222422717470207904099900456336581628 | 2025-04-16T16:26:20 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.537463 | [
[
-4.968051927475363,
-0.9787625163195094,
0.04456572321967866
],
[
1.7143608200164424,
-0.47887413578464105,
-0.4190546553768897
],
[
1.7271619034878978,
-0.1886178072491373,
0.1244805630160039
],
[
-1.8590408162703815,
1.0571821618133423,
-0.862451316837... | [] | null | null | null | null | null | null | 5.063744 | 1.885486 | null | CO_4817453073679911768013510 | 4817453073679911768013510769320182214279381356917423710236638193623232787195651685086157272533507469457875002147243637931224149272321964691208868986240492 | 4462555805534068477617248593749294635360234748301855753857544654891609085419984093502495336022770838592503256273494896407580330164971895770792617082795765 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.360277,
-1.21901,
-4.18694
],
[
-1.22471,
-1.21298,
-3.0985
],
[
-0.907792,
-1.1641,
-1.80215
],
[
0.490764,
-1.04084,
-1.68228
],
[
1.31536,
-0.831845,
-2.75607
],
[
0.913896,
-1.17742,
-4.08151
],
[
1.29247,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_3591"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008268033743511364633882 | 10082680337435113646338829172335881167728622493902148994771537428963117212841029916692727896418885240380337582006425341152084087424136086616845019932701190 | 2025-04-16T18:16:41 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.57214 | [
[
-1.2253524931502329,
0.019063857449090494,
-2.6359390925222397
],
[
1.7952088553287084,
-0.5435777152147162,
-0.04112283019049106
],
[
-2.9110843317715043,
0.20922139393542616,
-1.4177243308740446
],
[
0.27633992031172533,
-0.2712754266171751,
0.89854759... | [] | null | null | null | null | null | null | 4.336238 | 1.840991 | null | CO_6552977614426378982435603 | 6552977614426378982435603163983146337315114773379587775415724349837967830578185347162060804366289945434450628292372040351559987938770716867632254399606226 | 7064187275850527713946918536817663764069294147469984769670306649380505393473451624444005870774036631671646453400409419644818384042981077965759576614745992 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.43284,
0.146504,
-7.72843
],
[
-6.96064,
0.525914,
-6.54595
],
[
-8.15337,
0.925038,
-6.23563
],
[
-8.98138,
0.867407,
-7.36701
],
[
-8.61988,
0.53821,
-8.66678
],
[
-7.26617,
0.225821,
-8.86817
],
[
-10.3551,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_18740"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008366551794810052516343 | 1008366551794810052516343081011087254859397319201892233141842190807192975554359934605282997016153050006980546670057186886699640443138558283978825970611917 | 2025-04-16T17:43:28 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.710378 | [
[
0.33641394800937313,
0.9859132570527174,
-0.6100678957254957
],
[
1.0813056128132423,
-1.4112370609305158,
-0.7091765551903015
],
[
-0.6041920596469653,
1.2888332048503113,
-0.5628790778608702
],
[
-1.5371794278890087,
-2.2274448973682612,
2.489407449031... | [] | null | null | null | null | null | null | 3.67717 | 1.610206 | null | CO_6228301458403000280131491 | 6228301458403000280131491532228396155439522850266902957104634767581867608989990700227283524208909814575544369128991609117789193339010050743686027660554050 | 10570778165539510562023713338228503618827599459138668855069974934592942980302314513649724840277411392547130543701630732717880806259547662696092561664267908 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.47205,
-3.2997,
-5.31393
],
[
-0.2008,
-3.17391,
-4.87158
],
[
0.358206,
-3.85376,
-3.85111
],
[
-0.637638,
-4.42607,
-3.21797
],
[
-2.05135,
-4.60631,
-3.46396
],
[
-2.44565,
-4.01041,
-4.70513
],
[
-0.482573,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_8689"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008317766619391819187562 | 10083177666193918191875623069968538401612275401765487553838725033708418986735433254704366271041800964470900532479148662486611865534539296801254516533963542 | 2025-04-16T16:07:44 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.03483 | [
[
-0.9213354335239539,
0.36569165639889767,
-1.6772107922048043
],
[
2.926387524038023,
-2.7561053608411736,
1.6531090232568546
],
[
1.1538624314597148,
-0.03206328833178692,
0.3053275228461549
],
[
-0.43663316217507314,
-0.7814905348549307,
-0.46989776627... | [] | null | null | null | null | null | null | 5.798045 | 1.753884 | null | CO_1300167746976267723925152 | 13001677469762677239251527403451708643660089429814711033060529190589556609914175311039772162717995354871879644192364759520235254997580750027410443613103849 | 3248644820346281974831060059811493016448871935396617300734071172253499409580245640313352062435543104140537587744144339516992263726089566004676588620093173 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.02255,
-3.43376,
-6.8207
],
[
-3.18835,
-4.25421,
-6.30886
],
[
-3.47708,
-5.4648,
-5.76102
],
[
-4.72199,
-5.84635,
-5.92555
],
[
-5.61578,
-5.18582,
-6.80188
],
[
-5.26106,
-3.88769,
-7.17971
],
[
-5.40496,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_11131"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008493055089992293702831 | 10084930550899922937028314511233089117463224445921886877227944692160334038031437964795972916692290972351626215515906183101235317600482515434451654182957189 | 2025-04-16T17:11:10 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.077302 | [
[
0.9675008585365253,
0.9628825814711122,
0.5850988446995341
],
[
0.7591623577565152,
-0.2786148012023505,
1.0897486038426876
],
[
-0.06226911863709583,
0.23388516166992754,
-1.2599483752421259
],
[
-2.2065000351842747,
0.11689011026924405,
-1.483711487779... | [] | null | null | null | null | null | null | 4.621545 | 1.827779 | null | CO_7196139400151922433562484 | 7196139400151922433562484565329297631306646233950822052050634082186817038069886127825785754703340656466132913149815788116486864500940977902868236258855426 | 9847194548187548642975810072310822420875667662143007267871694705131355067160570585174502447287529084906878037033672844031488171626478450704334225014464877 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.167472,
-2.45379,
-5.26547
],
[
0.904891,
-1.93371,
-4.26397
],
[
1.14381,
-2.35068,
-2.9723
],
[
0.478341,
-3.47559,
-2.72827
],
[
-0.520889,
-4.01217,
-3.66761
],
[
-0.558116,
-3.53616,
-5.02619
],
[
0.27734,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_6054"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008494548718815408432727 | 10084945487188154084327276209029322082579649202995618689233637027454724903049510023645910548920737288621910844079202243595166694112046846256213789438698533 | 2025-04-16T15:46:01 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.765142 | [
[
0.953073621168798,
1.4235524664382841,
3.3962722810840713
],
[
-0.19093301675638996,
-0.0727046902407736,
-1.9052582782076342
],
[
-0.19462503656248645,
0.34759798404637515,
0.3681404273461642
],
[
0.35988867201492025,
0.2746148962585597,
-0.038951329323... | [] | null | null | null | null | null | null | 4.00746 | 1.834553 | null | CO_9399950744453378796617959 | 9399950744453378796617959713369145176752592465133255699712636726983571708847670316822188336394478046940702890902399459187320955096648718173488695222541935 | 3527739729018129072685362839388328500816397577117598214288869559618993171368843297940135654838849886736090450540392058544851089000557656482150861535412591 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.21572,
-3.31175,
-6.96801
],
[
-5.43898,
-3.10929,
-5.57826
],
[
-6.50149,
-3.50877,
-4.90838
],
[
-7.45186,
-4.02859,
-5.69541
],
[
-7.34374,
-4.28285,
-7.07067
],
[
-6.1086,
-3.93821,
-7.69582
],
[
-8.73437,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_14373"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008562654670434196656648 | 1008562654670434196656648428039949588651577202585206117959651021580291245577810054115604816845629443755413162956340575107597790705590591608237252901817036 | 2025-04-16T18:15:45 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.916609 | [
[
0.2065280494421603,
1.3166122498090314,
-2.4829548703713367
],
[
0.6659165251390698,
0.6562550027900176,
-0.7759486023764349
],
[
0.10520305062699518,
-1.8353293242575375,
3.2775196825522968
],
[
-1.6158809400581953,
0.7734941940956614,
-0.90478335506509... | [] | null | null | null | null | null | null | 6.506494 | 1.91503 | null | CO_8005219838829712715813073 | 8005219838829712715813073443221235158592940026485717176570265284665054220720344083608637388561758414893806993171816761548729717671892779693067096148096982 | 10008787848608252966815075940405023605954758795312129814032076807916255852585389711855682032529776125726726664624214559040630245293828846025523919705173078 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.84683,
-3.00887,
-5.4838
],
[
-0.642569,
-2.97136,
-4.92628
],
[
-0.315769,
-3.61482,
-3.86219
],
[
-1.38067,
-4.27729,
-3.29415
],
[
-2.72446,
-4.3791,
-3.82467
],
[
-2.88697,
-3.73374,
-5.10872
],
[
-1.5759,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_9130"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008506637370333417546143 | 10085066373703334175461430199425777571873801653997833646118008911738805384170538009623827505547572204685662156181605546222553505805921713017260816562178381 | 2025-04-16T20:52:54 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.700354 | [
[
-0.6887086981492215,
-1.5731456156641608,
0.3637055804402505
],
[
-2.5217874254143178,
-0.9107806106345495,
2.1259859034720434
],
[
-0.4119758990561568,
-2.022003118728811,
2.062544219465476
],
[
1.327765497332264,
2.2529603361033708,
-2.36911976122189
... | [] | null | null | null | null | null | null | 5.042441 | 1.82781 | null | CO_8294918195548148790513212 | 8294918195548148790513212187221079260824017316968421330997072680667319663861326533548817991578132349407276993160044555154763632866235532095790689962592499 | 7589712115355447465282775825599987804948391963162578137806016657691608395436626847072705767671243040035028427791638787582502351259900440609746403214607533 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.26577,
-3.15265,
-5.29698
],
[
0.00224231,
-3.24856,
-4.83413
],
[
0.331367,
-3.80777,
-3.66804
],
[
-0.689833,
-4.51735,
-2.98508
],
[
-1.98625,
-4.62052,
-3.49815
],
[
-2.30456,
-3.9274,
-4.6667
],
[
-0.739344... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_8790"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008577629412641088023766 | 10085776294126410880237662153383354453604345062785625482250695000064444215028278968714529821608110385387642493407285840595730577553355753751602077605486334 | 2025-04-16T21:51:00 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.069407 | [
[
0.4031213826806947,
-0.717324670313223,
0.1589103605899579
],
[
-1.060460488068227,
2.8957421118114737,
1.1346911611252624
],
[
1.3736273736175313,
0.2843007025057962,
-0.3214234109319771
],
[
-0.48001461171722665,
0.26646764841771625,
-0.445401383983773... | [] | null | null | null | null | null | null | 5.234562 | 1.83129 | null | CO_6286123771085582742590090 | 628612377108558274259009033095643920085344431093470646564640112682039422001479122434264860233818299290209236327828387235635102297114779776389375937850683 | 2086477362419392561137700094503779467638405295009546227523149774847916738083843059115876326082833247130249858350136563376441189827665072910712959246753890 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.54997,
-3.69101,
-5.92108
],
[
-2.72705,
-4.81549,
-5.64984
],
[
-3.15369,
-6.03072,
-5.37999
],
[
-4.46842,
-6.1021,
-5.47671
],
[
-5.45168,
-5.15021,
-5.77572
],
[
-4.90927,
-3.83626,
-5.99592
],
[
-5.12873,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_10782"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008647924437225590260535 | 10086479244372255902605352106067020643576774019408299120626398973068351654164973913359827699563783159585561190805003235110014074537013553151225675912774783 | 2025-04-16T21:43:16 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.500619 | [
[
1.1372279612034475,
0.029193451935645667,
-0.4008447672259136
],
[
-0.2953073793578448,
-0.1422741557695343,
0.02003946305864604
],
[
0.6079517274551468,
0.6390914904661628,
0.805479557132739
],
[
-1.5563203433507307,
-0.9463348394226458,
-0.531080180470... | [] | null | null | null | null | null | null | 3.751462 | 1.515013 | null | CO_1242876805938446917476541 | 12428768059384469174765415220057262143673715083125212378570907238107124472776065323670571140329597650604842269343834771263332541795071875704566379363947424 | 8739867001048802262579771601037392348114098535406411899796930206214682679596534293440329345476528494952551797606686024449284722841090099474603880103508677 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.87558,
-3.16432,
-7.22458
],
[
-6.36093,
-3.41605,
-6.00775
],
[
-7.49431,
-4.08317,
-5.7105
],
[
-8.16848,
-4.35125,
-6.8101
],
[
-7.78964,
-4.16638,
-8.13334
],
[
-6.45073,
-3.63599,
-8.34932
],
[
-9.45155,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_13781"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008603967897272176807057 | 10086039678972721768070571309502421294047203309006535881288632248037609134453612860595504712179192750248151047743377344543703787255146965661358988180886472 | 2025-04-16T21:43:16 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.269742 | [
[
1.3687879396222251,
1.3134293245827278,
-1.2231279146201324
],
[
1.7855603422108266,
-1.9294944758776753,
1.0391773858738158
],
[
-0.03008102841428301,
1.1552457463741437,
-1.7510034878124439
],
[
-1.0680925703547317,
2.089403945421503,
-0.05105602865048... | [] | null | null | null | null | null | null | 4.357543 | 1.964459 | null | CO_1110612441783058455697784 | 11106124417830584556977844996698919481715779213984894126045550384758730865413151310264011741535347296625290142872437446293108741656080624682125366706180809 | 1727198520133209511010382030158218369373227458310205960969749918750708411816014666764680879372633407901545931684872600029471753518470607804420419868001855 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.226103,
-2.50907,
-4.75245
],
[
0.996026,
-2.99221,
-4.62085
],
[
1.46065,
-4.04205,
-3.83536
],
[
0.454362,
-4.64804,
-3.22465
],
[
-0.875475,
-4.14866,
-3.25127
],
[
-1.21184,
-3.09315,
-4.1491
],
[
0.421854,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_6438"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008843250051576051313492 | 10088432500515760513134921717120570052802945388257479253747373599196620688037509717440973311707378968471022027631987252781014511195927873724339878050064061 | 2025-04-16T18:14:38 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.046822 | [
[
-0.7642663127856152,
-0.14757151470203078,
0.12575937044003238
],
[
-0.4062292880072502,
0.04007641099926585,
-1.5590826367691981
],
[
1.2988893405448587,
0.9702284606718726,
-0.15770310393736536
],
[
-4.027840099523481,
-2.752276310466751,
3.82889426364... | [] | null | null | null | null | null | null | 6.201528 | 1.868412 | null | CO_1056217522403889295303329 | 10562175224038892953033296358296496550607340574792909364383323873766232128329920962930128854771135142527210714433171303076196024399826426064870657885957620 | 550451257043874893173419541960540195440471742948355186599515456913882861274131564313963909716533503304121455796400179090150341975667178375256442195027343 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.63987,
-3.25426,
-7.03163
],
[
-6.1316,
-3.93129,
-5.93792
],
[
-7.32509,
-4.57533,
-5.91949
],
[
-7.88002,
-4.51854,
-7.14205
],
[
-7.52437,
-4.03584,
-8.32711
],
[
-6.34835,
-3.22792,
-8.22408
],
[
-9.17778,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_13434"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1008884060962799849532702 | 10088840609627998495327024207429561390141583561889066590910543429341928926940915126569666929698466900560777436542529095227683409581006386979814276791731174 | 2025-04-16T17:11:15 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.033631 | [
[
-0.010470913348356743,
-0.1193128627541702,
-1.0295982553221747
],
[
-2.1609590532678724,
0.8866614960450395,
-0.5560058673926261
],
[
-0.22536238068930495,
-1.5914235854582608,
-0.7774143090882751
],
[
2.7514263740302995,
1.42323157206942,
1.03220443796... | [] | null | null | null | null | null | null | 5.713918 | 1.893655 | null | CO_8540411430490477406635750 | 8540411430490477406635750566497629824052682335969431995220906799128027299057648366786682224002775402353375869824675520727261383947451795083859846072551276 | 6867549451333403339244473382892280621577811320474690961296772004093092814308889860804795647549357960432149874064176142843212727500339711007642171262396946 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.58131,
0.37947,
-7.91265
],
[
-6.96273,
0.903838,
-6.74729
],
[
-8.18265,
1.40522,
-6.42788
],
[
-9.11404,
1.11318,
-7.41411
],
[
-8.81443,
0.748059,
-8.73151
],
[
-7.44344,
0.3852,
-8.98064
],
[
-10.3959,
1... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_18931"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1009287347318374163721185 | 10092873473183741637211850081184308308206700864231880187211025503305969367927709746193710881237791664363020808422214081833697762217678919536982862371854576 | 2025-04-17T18:48:22 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.00515 | [
[
-0.7210149555551635,
1.242758844455931,
-1.4936939044974937
],
[
-0.5178714744224444,
-0.25736378844482577,
1.3029438842595644
],
[
-0.8316931579406476,
1.4899038818165817,
0.5552339863431957
],
[
0.15859813904187364,
-0.13937266357754563,
0.897571904586... | [] | null | null | null | null | null | null | 4.517046 | 1.852138 | null | CO_4482130500459971218922930 | 4482130500459971218922930292675501359677727014135520636964366505352458954735933760248647096830886959422961238343299059280350747412644979486793184744062576 | 1636815631885331309923537698423191108400479602867688300881776416812884240190280282388004728371255554601477430380344689369431903494866568523314187101946055 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.51204,
-1.57265,
-4.6027
],
[
-1.02206,
-1.17324,
-3.44441
],
[
-0.887416,
-1.9038,
-2.32824
],
[
-0.20586,
-3.02859,
-2.47859
],
[
0.32805,
-3.56068,
-3.61369
],
[
0.111961,
-2.73627,
-4.77498
],
[
0.0849686,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_5503"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1009158350580959913818270 | 10091583505809599138182708542581490412503603669848366340738874210571701966752627642861250782488761932897271575752682866842057306740174740123628090865473769 | 2025-04-16T17:47:42 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.414177 | [
[
2.2792736743502506,
0.8743807818203915,
-0.40148698960468127
],
[
-1.484062737021172,
-3.1033347500043935,
1.389763156678942
],
[
0.7032400093663103,
2.3341726298884016,
-1.9025480217138468
],
[
-1.273530012583792,
-0.4626733065673793,
0.4276567926676503... | [] | null | null | null | null | null | null | 5.108333 | 1.845514 | null | CO_3027264354909279474698013 | 3027264354909279474698013148375791447757029907212129811647905014356463166899263284368503340439817202986194149035198603705117460782037254999589115334898092 | 3292261472456864542703039051807944974133988083140472786172341156773560422863057614494894850014977074981061157473336007647356137367132225170501425588451607 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.27824,
-3.14191,
-4.63471
],
[
0.0916206,
-3.275,
-4.5291
],
[
0.732748,
-4.28324,
-3.82321
],
[
-0.0735303,
-5.10078,
-3.20422
],
[
-1.47342,
-4.98758,
-3.12784
],
[
-2.10672,
-3.96025,
-3.99767
],
[
0.221095,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_8264"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1009151587339484118161085 | 10091515873394841181610858180331963874567937918574847919254381498533857701095823749976324034149318919695406445107477028444974457620317140033269192519490038 | 2025-04-16T17:19:02 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.94589 | [
[
-0.37900703814261383,
0.11690962411599934,
-3.2896139311301718
],
[
0.16449522353131532,
-0.7722496443137143,
0.3021415621325783
],
[
0.3911619964659501,
0.7782902639870671,
-1.5545684335531467
],
[
-1.7266935711657712,
-0.01897027771287301,
-2.411642601... | [] | null | null | null | null | null | null | 4.493278 | 1.871932 | null | CO_6844007506135877561929857 | 684400750613587756192985702507678941192614829301046887823600351917779782667840132955224259161948410208198173850635262866601783253094067932799978222655118 | 3173293037735050339592454944332369309848050514379978140516608399989611478088938040891854509800419891342148642760995862769495828545003130568085537960685011 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.5163,
-3.10452,
-6.57447
],
[
-5.53219,
-3.89763,
-5.53061
],
[
-5.86675,
-5.20595,
-5.37045
],
[
-6.09501,
-5.65862,
-6.61546
],
[
-6.11636,
-4.95263,
-7.96456
],
[
-5.83826,
-3.58189,
-7.85759
],
[
-6.63591,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_11808"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1009186153275995777156439 | 10091861532759957771564397167670445919736262630275375064628601365513171235257386487184164737124313097359684640071564584616181547369166333315603298784199359 | 2025-04-16T21:56:50 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.867942 | [
[
-1.358558347512075,
-0.6134372865985718,
0.12841715636809978
],
[
1.4038955181401453,
0.12045117048156077,
-1.07676539113485
],
[
-0.4131970322219975,
-0.36798171472588803,
-0.3343489493816269
],
[
1.2913309772349855,
0.9645000625466045,
-0.5849253882839... | [] | null | null | null | null | null | null | 6.022249 | 1.768608 | null | CO_9004638191168798322713009 | 900463819116879832271300944974203499233536154930032657542014294490748870676581617276604655629580855686341226908272872677799300470392558318089529637856509 | 6501008341978121895565106781600882899680288906830530278515699176803404880556601468034932315383150672830368132929248842905111547444443764355741542574639175 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.548634,
-1.36103,
-3.96247
],
[
-1.29258,
-1.38954,
-2.79745
],
[
-0.741994,
-1.20436,
-1.5811
],
[
0.576976,
-1.04147,
-1.68035
],
[
1.46261,
-0.910172,
-2.82054
],
[
0.795749,
-1.17103,
-4.00271
],
[
1.44775,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_3543"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1009390755319658529463673 | 10093907553196585294636731256674014732527092604237910326665753292425468517084103006883029602624149197467195960193613870203766837957730394747414385178224028 | 2025-04-16T15:23:12 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.000722 | [
[
0.5355466831723262,
0.6243867228334716,
-0.04987869322957934
],
[
1.5363685191460674,
-0.8163292559286673,
-1.7456480209807206
],
[
-1.766579873933537,
1.337934379696953,
0.9818890682107423
],
[
2.268350256577691,
-2.05920518346513,
2.3948346748349416
... | [] | null | null | null | null | null | null | 3.888569 | 1.848037 | null | CO_2768293645132370287710578 | 2768293645132370287710578446445240736517671430189241255648773638077018644576939598185716652838425415052972254369504403102236068926385638885435014334773154 | 3355214043666990027997172327029123900110699056575543731487455783454551955538619794418437504621963497441020338745304248174541889883479110515079433739512018 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.218902,
-2.48682,
-4.7625
],
[
1.01324,
-2.98396,
-4.56324
],
[
1.37934,
-4.16226,
-4.03038
],
[
0.278005,
-4.58556,
-3.34821
],
[
-1.02918,
-4.13503,
-3.1952
],
[
-1.26482,
-3.10648,
-4.2329
],
[
0.373213,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_6478"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1009426509846937320001733 | 10094265098469373200017337811835046308955938591581104877677319339321114347603013073362126029923407013334997696130237607592973315274414829719549074022152342 | 2025-04-16T16:29:37 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.862845 | [
[
1.0611976778345373,
0.24091058014286268,
0.5503164969608684
],
[
-0.4513769575012749,
-0.4619274439802892,
-1.1732288402617197
],
[
0.23675629898918585,
0.5534820765456117,
-0.09085863869771796
],
[
-0.06998012359269933,
0.30895753198367354,
-0.281930854... | [] | null | null | null | null | null | null | 5.604985 | 1.799438 | null | CO_8326737196751119923358467 | 8326737196751119923358467591090281535881540660416555317160360318266001479104361334713206423143816362480696193898343116635811252833650110739069730324407924 | 5468282898825890980898459343266758957575324910330239492758789895123527364579310307268717350345567114398005290057911900339993749241254150534656802539284821 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.142236,
-2.57648,
-4.8123
],
[
1.13289,
-2.93258,
-4.51493
],
[
1.52392,
-3.9761,
-3.77141
],
[
0.473998,
-4.56348,
-3.19332
],
[
-0.876905,
-4.23242,
-3.29876
],
[
-1.14414,
-3.19424,
-4.17371
],
[
0.454827,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_6405"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1009588623742028377996944 | 10095886237420283779969445313069243799021684412374368417601573734930660398698278515764244815902995288622428716016506120933984930401136365032425349971489231 | 2025-04-16T15:44:32 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.16831 | [
[
-1.1468938199628895,
-1.651266048841079,
-2.549609834476939
],
[
-0.04741778033322067,
0.3321603630577639,
-0.12171393318714605
],
[
0.4320985778301881,
0.10021314319115393,
3.3818233616643933
],
[
0.7353164370215792,
-0.6982618102385222,
-1.956731469537... | [] | null | null | null | null | null | null | 4.628947 | 1.907705 | null | CO_9134340513819675369177953 | 9134340513819675369177953024665470183430782801239649616650968038740315401798359121449259472928211293621558753970795826490725284351216474423517849814213633 | 11231427109957747386252687350324230245547643285167802593186856016428680297305408884562508679688136074493841025296425094484335478407205029839493723435685634 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.37587,
0.490207,
-7.7913
],
[
-6.90951,
0.835021,
-6.6321
],
[
-8.17477,
1.15524,
-6.44945
],
[
-9.00175,
0.974202,
-7.42952
],
[
-8.68817,
0.691705,
-8.73956
],
[
-7.268,
0.293628,
-8.85492
],
[
-10.3503,
1... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_18810"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1009624381153525782479431 | 10096243811535257824794319827982898735955448611608802279308270027177929772018730785217512246753961693263515913492529119956422884104447095054983085631214651 | 2025-04-16T15:43:44 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.481032 | [
[
0.9819020774419125,
0.06938473444614418,
-3.568484146904497
],
[
-1.2704164699237293,
-0.30198545135853616,
6.699710688537752
],
[
0.4921652336301729,
-0.39689343007849154,
-2.2209489546039527
],
[
0.38927956071562536,
2.2299079784698153,
1.6189641278455... | [] | null | null | null | null | null | null | 6.82578 | 1.944675 | null | CO_5066198350354549060873214 | 5066198350354549060873214488077817364599678042843799541620489122480836998508004060644952607079982926668226121594026220858933591127608789140906521112178352 | 6583151502463064953649558478182415606245776681561552396896720981104971569803363885169094244742115124984757771331579099496009130928311610439909201140630334 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.14873,
-2.79585,
-7.22253
],
[
-6.21901,
-3.0517,
-5.99132
],
[
-6.50118,
-4.20689,
-5.30346
],
[
-6.64337,
-5.21927,
-6.23359
],
[
-6.6019,
-5.15377,
-7.62883
],
[
-6.2431,
-3.8247,
-8.10132
],
[
-6.89164,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_15478"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1009628503980324897877212 | 10096285039803248978772123062029131324091477093940018841008487648270305061896267974798486249119838082528752563978720745688150812478162493740440344988323680 | 2025-04-16T18:01:58 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.202118 | [
[
-0.033627214738961825,
-1.881867680563654,
0.5382092391518227
],
[
0.9109714126917121,
-0.2188816153613613,
0.8273567475505883
],
[
-3.148901750383137,
2.0638321333513234,
-1.0757810259763068
],
[
1.392902717801345,
-1.2976361179421316,
-1.22114183866148... | [] | null | null | null | null | null | null | 4.372766 | 1.65632 | null | CO_5695743880985101126937133 | 569574388098510112693713322988536620816486381844786233933130595906316082485458666602263106733168506409212116488818693917991017334221461378767853234241160 | 9679667608502534940893802865009028574885897824807351300755824838070373804798209859405058146829502063119758990885270861667541171774590192774790399809385806 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.932911,
-2.89997,
-4.29104
],
[
0.231187,
-2.9829,
-3.6012
],
[
0.913164,
-4.07995,
-2.97992
],
[
0.03492,
-5.12252,
-3.05092
],
[
-1.15916,
-5.26649,
-3.79126
],
[
-1.68481,
-4.06721,
-4.38174
],
[
0.32673,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_7312"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1009858554896510334221313 | 10098585548965103342213131225896223480417398305582812766415223321543072713548470447249768453688058742243669004252328638900515471107963491137798203725348462 | 2025-04-16T20:43:32 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.196922 | [
[
-1.1237764161734833,
1.2820467225898684,
-0.5661400584741948
],
[
-0.9731381920436024,
-2.355559805932174,
-0.87353518179433
],
[
0.6359389201125897,
2.6448504158738118,
0.31975042380349217
],
[
1.651899164758028,
-0.3100190852471601,
0.7517947965038047
... | [] | null | null | null | null | null | null | 4.298148 | 1.737442 | null | CO_4130166601827715691785739 | 413016660182771569178573953960505727564147948978938915871277136781868308685903563194095105404040680082187929836378199069254916439520070269031564866952575 | 8079343554039966957685293014220604859217857314693914717646024665741352973981014012981617506870506272677461780700350384340126416322041544130954205212922321 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.21626,
-1.43095,
-5.01162
],
[
-0.0635735,
-1.19455,
-4.34426
],
[
0.529282,
-0.0725732,
-4.13204
],
[
-0.138509,
0.973361,
-4.68759
],
[
-1.29419,
0.938751,
-5.45655
],
[
-1.94322,
-0.34906,
-5.56032
],
[
0.295... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_1983"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1009896676279782301519691 | 10098966762797823015196916959310212014645108878722862484640558581457430297079345355716947833007963608583691226664334711789121170664450216423867593562745582 | 2025-04-16T17:56:28 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.73573 | [
[
-1.816734796504963,
-0.5249268141270711,
-1.0836516108342642
],
[
1.241822179811678,
1.9374127612499237,
0.9290759260702097
],
[
0.21290951097217162,
-1.2273732603920005,
0.04860292129282389
],
[
1.3550155002233966,
-4.523309677870879,
1.8423109449855326... | [] | null | null | null | null | null | null | 5.313502 | 1.956832 | null | CO_6843787334973433023828121 | 6843787334973433023828121535671238488588232804802282421700988273695299816914566615120887462720283788563318105165821060920338760999075666826491030406664909 | 1220563070400491828512988719613112796549541669466197197310883907059973491339690678745796804566600139689006218871734711824846204808376796110741922622268802 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.01116,
-3.33748,
-5.13857
],
[
-2.12676,
-4.22036,
-4.64751
],
[
-2.3441,
-5.41293,
-4.15238
],
[
-3.60392,
-5.79498,
-4.35829
],
[
-4.62847,
-5.0859,
-4.78811
],
[
-4.35351,
-3.78645,
-5.30462
],
[
-4.15006,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_10277"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_1009820725548403257567477 | 10098207255484032575674776472884266968462779504742812679847630347829159699550963877996795698973949399578113207258693621768607358552780365961718472271527573 | 2025-04-16T15:45:03 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.846256 | [
[
0.3235942179732408,
0.6007229313349179,
-0.9956831896615209
],
[
-1.224641321846263,
-1.6641278420579952,
3.5964886852035
],
[
0.4714892288903699,
-1.1372843345385182,
-1.7105707973355306
],
[
0.7326668902732529,
3.4189560438344713,
-1.2568348325820635
... | [] | null | null | null | null | null | null | 4.883722 | 1.767854 | null | CO_4115806775712739609687575 | 4115806775712739609687575055832279467079362662759036906852160401864997071861788675049253646529738525577452199195827185017861288362525613290133391710468389 | 7275380914655639274733332683403225461018214460153247706937240388095659498482101293913353218868127701766935150531485126505487478897775821771973358236811823 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.87426,
-2.95863,
-7.05834
],
[
-6.25721,
-3.53014,
-5.95595
],
[
-6.92789,
-4.71255,
-5.71558
],
[
-7.08784,
-5.4351,
-6.90109
],
[
-6.83147,
-4.79834,
-8.18661
],
[
-6.21955,
-3.50149,
-8.24364
],
[
-7.55627,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_12429"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4982968786976997425042561 | 4982968786976997425042561385788764503057750347876803775408582989592569621641626516908082913765778505484983917442129967387339029384057968370294992781584776 | 2025-04-17T18:48:22 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.12447 | [
[
0.6572567135901214,
0.7911000202793024,
0.8398716279362993
],
[
2.289156353629196,
0.947440624072111,
1.3241099033734438
],
[
0.8822687123199096,
0.2902441865864116,
1.3157232856790693
],
[
-2.701861203271921,
-1.2684824308897629,
-0.8980315640877751
]... | [] | null | null | null | null | null | null | 7.099579 | 1.970473 | null | CO_5417805834964548523545665 | 541780583496454852354566595669569889516199485658220272003394943968532572621867046201893221189237151451345187914527039665938945980928048643432512771193656 | 10293624495132675164024167730306614611429765816348753034006893504485185353083211776464630120511235288134352067225859498628778790243711895669334099561621810 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.63141,
-3.4503,
-7.04236
],
[
-6.33887,
-3.3523,
-5.90874
],
[
-7.61271,
-3.56263,
-5.63723
],
[
-8.13025,
-4.13664,
-6.68506
],
[
-7.56607,
-4.34171,
-7.93667
],
[
-6.29981,
-3.76386,
-8.1007
],
[
-9.43595,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_13849"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4987223669176963791158897 | 4987223669176963791158897022258001399790331368078290376466119325112179872295049898650083401920468428494035421480994739568773274481676649903918550384706188 | 2025-04-16T16:09:56 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.975001 | [
[
0.06513418498180804,
-0.9964333886590013,
-0.2781256541103518
],
[
-0.516158592318371,
-0.044182818182236426,
-1.5884748263930204
],
[
-1.5585882859847313,
0.1746758142040576,
-0.05576970674447492
],
[
-0.37145691401248154,
-1.5297077927869365,
-0.284453... | [] | null | null | null | null | null | null | 3.952246 | 1.587347 | null | CO_4546288435478845586966280 | 454628843547884558696628072920771845931806298990328250220201289994408518890933865605069681542831333466180255224152155093849695547087560545149776471199745 | 8120596924860812672236650467875690541563755161190236944423049739747278849540954917381169407298342495254052832574486177736767917577348031072729881089111168 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.90567,
-1.40247,
-7.80424
],
[
-7.53593,
-0.957191,
-6.69651
],
[
-8.84307,
-0.792943,
-6.54672
],
[
-9.58731,
-1.21809,
-7.61579
],
[
-9.0752,
-1.94415,
-8.69177
],
[
-7.62651,
-1.96668,
-8.7965
],
[
-10.99,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_17850"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4990111566364186590620787 | 4990111566364186590620787225893914345983556717046123395986712018039640981065282622369198122307905702298323114452883147569046385964986869191213061502324973 | 2025-04-16T17:11:09 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.96048 | [
[
-1.400959768306075,
1.1939221906430828,
-1.6508410806228535
],
[
-0.1846777447687294,
-0.39734918681048675,
-0.7675489754508901
],
[
0.04425957264614047,
0.19151192754346288,
2.32091622332599
],
[
0.05522722180467852,
-1.0134277809776437,
-0.261782156991... | [] | null | null | null | null | null | null | 6.862586 | 2.090638 | null | CO_1213589776780474210607930 | 12135897767804742106079300357149834770150359911693360841925070734333021436225239638307150919294537991133800886650657754788257008876667661802768354353700474 | 3249050051084074070007585681750300210317937111542017996792316497598225072988798345174201318271229850987877684846766918151976051789599020025399396458065195 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.82804,
0.122929,
-8.05523
],
[
-7.3354,
0.503144,
-6.87455
],
[
-8.36029,
1.2946,
-6.64306
],
[
-8.90405,
1.85921,
-7.68457
],
[
-8.55273,
1.53623,
-8.99174
],
[
-7.42232,
0.69722,
-9.18253
],
[
-9.84646,
2.... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_19857"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4990632773816147770037589 | 4990632773816147770037589073472290960526857208141689086067665576742921639476718072765638324816542101400300633804799482829155898456049790602529815500490626 | 2025-04-16T21:22:14 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.547687 | [
[
0.2942094002470818,
0.4326965688229773,
0.26248075270509574
],
[
-2.9180009063436483,
-1.1337978605849104,
-1.5197860858144807
],
[
1.1210574868589163,
1.126915977295886,
0.41908327568546405
],
[
-1.0139785050971812,
-1.1048653304624345,
-0.0859923189579... | [] | null | null | null | null | null | null | 4.147514 | 1.738989 | null | CO_4872078067113742524960177 | 4872078067113742524960177844437941587801310906086666315640633477821172485295673418997633084500745715529676964219062647552803599875249174666863345685932408 | 5681065041456687985199138072867167835197713161648459991820022589019722748008635018715052351551323980211171734068047873168645659345178866557298981556872609 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.753037,
-1.56806,
-3.77817
],
[
-1.07094,
-1.73362,
-2.47015
],
[
-0.38532,
-1.59203,
-1.35943
],
[
0.80597,
-0.975521,
-1.646
],
[
1.28281,
-0.761686,
-2.96859
],
[
0.494839,
-1.11303,
-4.03238
],
[
1.79059,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_3395"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4990840864083851500576094 | 4990840864083851500576094222931819279954729315811816887799901066590240926713189390424806351627180914083568949175889149466015409406838846178895995975897338 | 2025-04-16T16:32:13 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.877935 | [
[
0.84722184354745,
-1.8351211765588145,
0.1424870735196862
],
[
0.10902212725752042,
-0.4624391404063161,
-0.9214698622460458
],
[
-0.9506495677607548,
-0.1849630805723953,
0.8976846512565703
],
[
1.3169331441778955,
-0.04574132407642375,
-0.8809461071509... | [] | null | null | null | null | null | null | 4.733434 | 1.80187 | null | CO_1100252838061438763723953 | 11002528380614387637239533471013656922688058490998426145986953575900640846904928612225832558267139702454928397739484527299670692986156353649161924098760767 | 6042743905323090588066536905976104276380449506908781098612163269557500793084532937612530870595807870623264567382130707257295923542661644826477543933958156 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.167078,
-1.6023,
-6.16236
],
[
0.892633,
-1.73825,
-6.99172
],
[
1.41507,
-0.826988,
-7.84332
],
[
0.646977,
0.28149,
-7.76226
],
[
-0.510086,
0.519666,
-7.06749
],
[
-0.908553,
-0.51558,
-6.13357
],
[
0.895864,... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_1169"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4991935895510552690515612 | 4991935895510552690515612828060675647007104251667803256797618054838812836281484920818521739941673948813478992010112646690713891831056074310282271651517477 | 2025-04-16T18:18:40 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,079.999623 | [
[
-2.7703851602556386,
0.9827953779822646,
0.3536203907960896
],
[
1.3765674598619915,
0.33160226704056334,
-2.577549326620091
],
[
0.9104770619072453,
-0.6153322979390278,
3.080902499056617
],
[
0.5730913243294599,
-0.30006962524820796,
1.1732375130825
... | [] | null | null | null | null | null | null | 4.97946 | 1.890094 | null | CO_6973142082523119371178541 | 6973142082523119371178541749931974096399432566855524136255160532506628972947070962075876895163890491361180018576691872028292959392069143329735102925013179 | 5183709571852707707228574608626429174662007928716075858994857986508746342746866231135326502563360779107546619831336737534334571733372243979069189855032242 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.107068,
-0.870237,
-4.59014
],
[
-1.12821,
-0.929357,
-3.61576
],
[
-0.984775,
-1.37579,
-2.42336
],
[
0.289357,
-1.72616,
-2.12876
],
[
1.33755,
-1.81546,
-3.04684
],
[
1.12625,
-1.31311,
-4.38311
],
[
0.931976... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_4303"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4991127858914636053994531 | 4991127858914636053994531588695881290856619348135755509634121800780115918545240414073490744950175471567941592960793740049710839696900316280100525544847200 | 2025-04-16T17:55:11 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.699186 | [
[
-0.1315571511315417,
0.49986236207252815,
1.3195306540015412
],
[
-1.4644708348788842,
-3.0653304493459133,
-0.44564855937600645
],
[
1.9652958800580054,
0.458115739247427,
-1.328433304532333
],
[
-1.5553229689610168,
3.417464318660291,
1.721810773066564... | [] | null | null | null | null | null | null | 4.130705 | 1.738763 | null | CO_6896656526434174187553564 | 6896656526434174187553564016987567688792767695717281122060737346314174075133027782080454322079333053223201371419766675791224935025185375136328261529617658 | 9833721336621192561547691398446034155267710630038791312156917389562603894058443302332110778298451567898946102335098601799622104960989894273121971090905826 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.31732,
-1.70944,
-7.20309
],
[
-7.22414,
-1.1908,
-6.30298
],
[
-8.30706,
-1.88631,
-5.77401
],
[
-8.37978,
-3.13882,
-6.31904
],
[
-7.55419,
-3.7473,
-7.21978
],
[
-6.36335,
-3.03388,
-7.5264
],
[
-9.46094,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_16911"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4991584160561316437756692 | 4991584160561316437756692942434897981396962352296253417536423004869152418685049770277623286326824512283815264776486268684795442701202215151014823806592168 | 2025-04-17T18:48:22 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,080.425138 | [
[
0.24615590215067845,
-1.0750872003138972,
-0.013292138584025438
],
[
-1.5694163027287098,
1.304318526353213,
1.1795773450727667
],
[
-0.8131116394192435,
-0.21256346542304488,
0.2190338233660524
],
[
2.1695711643025297,
-0.5255946213271402,
0.95824262235... | [] | null | null | null | null | null | null | 5.489861 | 2.005269 | null | CO_9755369755077568115112030 | 9755369755077568115112030870539412434245053771894600837455815637992463074705635476127178943712496605397334515121922178222133457983284542403355352491304191 | 1177240476128629321657147184594058676734334056154342988984239475959940535902987922287878699395232297339624297745249690411504689516980248066009956374398026 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.06183,
-2.32008,
-4.8633
],
[
-1.54937,
-1.71109,
-3.77844
],
[
-1.02125,
-1.76075,
-2.55163
],
[
-0.0211745,
-2.62025,
-2.46653
],
[
0.692158,
-3.29584,
-3.46143
],
[
0.0211155,
-3.16186,
-4.72645
],
[
0.757698... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_5181"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4993638920579155610422782 | 4993638920579155610422782992613517565187723293064157604535910704303224060836819361423387988977481854615474403336821061197865644626001236383456169591578725 | 2025-04-16T16:10:44 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.292158 | [
[
1.5958510604665113,
-2.206521717236225,
0.48103366815889054
],
[
0.37005104976402436,
2.355425377210082,
-1.6516780078281348
],
[
-0.4753573069583029,
1.2832262262159644,
-0.40422976917639386
],
[
-0.7475581235527166,
-2.926747446100398,
0.33715764239126... | [] | null | null | null | null | null | null | 4.622601 | 1.878436 | null | CO_1062539135503213524972623 | 10625391355032135249726235785832751268530238435859844957293576792084742084229844402408171864964199486315957470069232362174691882139476863254862066453240794 | 9839976051600075005436899859682307690957676630497669186986604680457763972464773853199567523817393120747322990184965723839049317962574388410424952499649134 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.39885,
-3.30165,
-5.02905
],
[
-2.39852,
-4.19368,
-4.54601
],
[
-2.41151,
-5.52196,
-4.40285
],
[
-3.63217,
-5.91663,
-4.76374
],
[
-4.75833,
-5.2045,
-5.21342
],
[
-4.5944,
-3.8563,
-5.40071
],
[
-4.08631,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_10373"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
PO_4993110890568455606033043 | 4993110890568455606033043154704286413157550428328136973803293458711839196161753370345687328522667271983211315176659459295190065403697889066964008427905296 | 2025-04-16T19:49:49 | DS_eqt5dbhsmm68_0 | 1 | FHI-aims | DFT-PBE+MBE | -50,081.280466 | [
[
0.4630549106817046,
1.5935354173182195,
-0.7881989617283527
],
[
1.8115527860888418,
-0.7565908663952101,
-1.6828611349430516
],
[
-0.8466928014798628,
1.754004283802365,
-0.06143262507285341
],
[
-1.1706530124900245,
-1.781792001581865,
0.51468854919614... | [] | null | null | null | null | null | null | 5.359015 | 1.781562 | null | CO_8977493650670055532657966 | 8977493650670055532657966056109210978177143736486148131902517575524918676495506024190028387153256473329908059995977172986455349160428328294079291288415020 | 1037645440762353813969043187768712257433142930456825219180593362954602371458782688179642806470819964991235507877653130427461992507756253536733280668046642 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.22052,
-3.23945,
-5.2376
],
[
-0.0167051,
-3.22609,
-4.67155
],
[
0.397332,
-3.96687,
-3.60574
],
[
-0.708255,
-4.45022,
-3.02354
],
[
-2.03772,
-4.65112,
-3.568
],
[
-2.24272,
-3.87789,
-4.71602
],
[
-0.82965,
... | [
false,
false,
false
] | C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60 | 4 | 0 | [
0,
0,
0
] | [
"md22_AT-AT_8805"
] | null | data/MD/1651/MD_8281391655852507181021651.json | null | null | null | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.