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_1094387402937332086294403 | 1094387402937332086294403627348910511686593190687767338171566054321771176538385929895939233571082080719688608716564502366560706422306779476337543220339984 | 2025-04-16T17:26:48 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -521.613689 | [
[
-3.25711597,
0.13529061,
0.8706364
],
[
2.07622554,
-0.18465542,
-1.35227662
],
[
-2.80820235,
0.94626529,
0.79569638
],
[
1.1622525,
0.70114573,
1.97797617
],
[
4.41726551,
-1.61841841,
-2.66771251
],
[
2.13123461,
-0.5378250... | [
[
1.5920908043080446e-22,
-1.7638987570636038e-25,
2.798815127763743e-29
],
[
-1.763902279027448e-25,
5.09307443870977e-27,
-1.795373048490695e-22
],
[
2.7988911889939507e-29,
-1.7953729453299713e-22,
-2.0472739934801467e-26
]
] | null | null | null | null | null | null | 9.401537 | 3.206757 | null | CO_7385861709129757295590447 | 7385861709129757295590447543031653670215432185367678027130170945711291352426163660911663986026788683532045844776858738233040034081691677343203237777444632 | 4457317948357764952243780689684046432955908550817338044849629635703974753770584724177914099669676144117742867819615237412421899790555810427811002338927520 | [
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] | [
[
10.13276126,
8.49679329,
10.38716711
],
[
8.988263629999999,
5.79084804,
9.93546623
],
[
8.45474821,
4.86047578,
8.94401637
],
[
8.22615805,
6.71706567,
10.59301722
],
[
6.96377919,
4.92641487,
8.862430479999999
],
[
6.4545226,
... | [
true,
true,
true
] | C60 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__14268",
"BB_training__17135",
"RR_validation__2274",
"CA-9_training__24284"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1094816061312009685938507 | 10948160613120096859385072668692137269390146094146109106820282042197185391923118164080850211594245838138861970390589066392706569904511864933092182723836924 | 2025-04-16T18:46:02 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -554.200959 | [
[
0.97400633,
0.83604471,
1.78969684
],
[
-0.38195883,
0.91917815,
-4.06831548
],
[
1.20404885,
0.21910569,
1.238239
],
[
-1.36137442,
-1.51495893,
-2.60803365
],
[
-1.47700101,
0.43661158,
2.77184668
],
[
0.29470533,
-0.5687409... | [
[
6.633252327802229e-22,
-4.513085180261433e-25,
-5.516160642147831e-22
],
[
-4.513264978506638e-25,
1.6015153691177547e-26,
5.157528818132748e-22
],
[
-5.515841383195714e-22,
5.157460668406254e-22,
-1.794833811584894e-23
]
] | null | null | null | null | null | null | 9.435307 | 3.318065 | null | CO_5476128153043689145920626 | 5476128153043689145920626639928610840174023728828538307848948962326563117752726149260106834581353434103953266138113363589988232231352542643570139900153491 | 4558848814427004681192636879449588065366443881538969686106183964671143182539230946447928552254574239471154978549020650794333038869520555211108709979832570 | [
[
15.89098734,
-0.14601401,
0.24820595
],
[
-0.12007832,
16.77137838,
0.09994077
],
[
0.13687204,
0.05678942,
8.46736428
]
] | [
[
11.546811264956801,
8.155138542367833,
3.8575559165896487
],
[
5.5270002261234215,
7.948576431744157,
0.4805022849251952
],
[
5.685233920174675,
10.430576191700379,
1.8280762100430799
],
[
5.752884589111416,
10.549000577747536,
6.0881607781803035
],
... | [
true,
true,
true
] | C63 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 63 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__11327",
"BB_training__7951",
"RR_validation__453",
"CA-9_training__1370"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1093007578953262807590046 | 10930075789532628075900467035155376936512694738758944106656408952040454403180315159751308359701050682214819741084118306812861062615973338783069962617065725 | 2025-04-16T16:56:02 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -569.518748 | [
[
1.12685588,
-0.46938453,
-0.65562015
],
[
0.4250173,
0.56423288,
0.12927464
],
[
0.25111023,
1.03359123,
-2.32640613
],
[
-1.58287169,
0.69716505,
-0.53248108
],
[
0.3108997,
-1.6126876,
-1.5053048
],
[
1.10069597,
0.22067586,... | [
[
4.579133572191459e-21,
1.0342535179359603e-22,
-2.1721541977354137e-24
],
[
1.034252569977517e-22,
1.3886775643106684e-26,
-6.672724561539392e-23
],
[
-2.1721546919843073e-24,
-6.672726694617505e-23,
-1.4793930886020334e-24
]
] | null | null | null | null | null | null | 9.78167 | 2.792787 | null | CO_1272849270038914278446766 | 12728492700389142784467664642845922481331137331430968327039472088257407551452631805103801697756352924842091858371945443571344211686582969013640191776207804 | 3850251107480675686009790351275450194189092920367223677919501329069501593437417022750146684577452555767932176608721976581370235588697539419516902774722714 | [
[
16.4969479,
0,
-3e-8
],
[
0,
16.4969479,
-3e-8
],
[
-2e-8,
-2e-8,
8.53824737
]
] | [
[
10.44981413364012,
10.23859744083622,
2.7559218282728635
],
[
4.1261065727209685,
9.165111516517413,
0.5910766288353522
],
[
3.9846280774242704,
9.13825480504679,
4.957699073154345
],
[
4.400958425656229,
7.964176104824895,
1.3290471696930275
],
[
... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__483",
"CA-9_training__22694"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1093110626781602683573417 | 10931106267816026835734170410198840629460131088882208949953946013908474406337028530576355200915961789892101086618488395156969483972038951651940988040105473 | 2025-04-16T18:43:26 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -523.746804 | [
[
-3.04936543,
0.92009408,
0.67743969
],
[
-2.22479776,
-2.28294535,
-0.16887888
],
[
-0.08628542,
1.01181555,
-0.76239612
],
[
3.23144067,
2.49763003,
-1.56706348
],
[
0.1006595,
-0.10788127,
0.23433815
],
[
-2.51097523,
1.2445... | [
[
1.514640928427725e-22,
1.636984191178835e-23,
7.883683120190635e-23
],
[
1.63698438116191e-23,
5.129534200673267e-23,
-1.3725865144802374e-25
],
[
7.883682415852257e-23,
-1.3725848678445983e-25,
1.8288140502264597e-22
]
] | null | null | null | null | null | null | 6.175043 | 2.952102 | null | CO_3088544309561607086920038 | 3088544309561607086920038407638726361470660350139871610212895559830116816858956131265247180155246350511513343023289471698890435406948379124900207864552593 | 6761200119842690601937456952962178488823494301163639103652940451931159063456401816933535278916854092462084151606642892716594543339015652987265734289799374 | [
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] | [
[
10.46013587,
8.64784611,
10.0955792
],
[
10.019872589999999,
5.943320020000001,
9.43778545
],
[
9.46854321,
4.995766199999999,
8.38211129
],
[
9.059413730000001,
6.47245165,
10.386487110000001
],
[
8.06322325,
4.80513568,
8.24615141
],
... | [
true,
true,
true
] | C60 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__2375",
"CA-9_training__17450"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1093297188921892232510024 | 10932971889218922325100240206434309216271707824983135869399957694492714052236645810692847620331276057155970077652295512654811101087218586171026997518968158 | 2025-04-16T21:14:40 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -400.046869 | [
[
-0.76956403,
-2.12703962,
2.40300243
],
[
1.15441626,
-1.83157706,
0.44582328
],
[
1.73342401,
0.33185716,
-0.44755879
],
[
-0.23146892,
-1.94701313,
-1.79233716
],
[
-0.65315288,
-0.83092657,
-0.15680204
],
[
1.63466156,
-0.3... | [
[
2.4540003450090085e-20,
-3.13251981439948e-23,
1.888584333730771e-21
],
[
-3.1326222764713804e-23,
-1.024518773884713e-21,
-2.15230957449869e-22
],
[
1.888598133580693e-21,
-2.152328793856262e-22,
1.9256417973289905e-20
]
] | null | null | null | null | null | null | 6.11674 | 2.596726 | null | CO_5596705656694567067088860 | 5596705656694567067088860348512925247124962660459524243382396509682080794737390401638029041742078491022809737805345656048427048173250577210454920657163777 | 12555699507226851367735438864888995949192679655141507694461505912955405444898155231272968244972449324437027369974809219428816344674886634722087218268820424 | [
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] | [
[
9.901128551910821,
8.188732151935227,
9.786476710115021
],
[
6.802490552513961,
9.753402207479033,
8.120010741961066
],
[
2.0422700377300655,
2.621161801948288,
9.221066592444952
],
[
5.588640930090232,
5.330454940293757,
5.298021041159025
],
[
0... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__5481",
"BB_training__13400",
"RR_validation__3967",
"CA-9_training__30564"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1093449265434103951349603 | 10934492654341039513496034578465020472520361061465462858577940614284585027764959543987003297022694806692098209492930240348239271727704818312250736963956873 | 2025-04-16T20:52:54 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -390.994733 | [
[
-2.34699723,
2.83618925,
-1.8440502
],
[
-1.05671961,
1.75097731,
2.17523479
],
[
2.48384625,
-1.71105875,
1.17528545
],
[
-2.36755694,
0.58713595,
-2.2239096
],
[
0.27450705,
0.4236428,
-1.80732456
],
[
0.38440625,
-0.6627674... | [
[
-1.9433738761087313e-15,
-2.423137118600562e-19,
1.024515848285155e-18
],
[
-2.423143238196835e-19,
-1.599089391307577e-15,
-2.893562329883592e-17
],
[
1.0245220346066e-18,
-2.89355896254936e-17,
-1.1644118761592052e-15
]
] | null | null | null | null | null | null | 6.191815 | 2.871569 | null | CO_1199151549808005338231817 | 11991515498080053382318173529940555919420416983494484160200533438960549224861508379544431294195939901913314313615762094195723654859400372755435038028312204 | 1356503831858977295009370021217793824439405825826869299118345891520337770119181754629602306779114576506348731651556877917178961563524739460482124477471644 | [
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] | [
[
1.3392759814105912,
4.245032446921015,
5.003209864223623
],
[
5.266067109631752,
4.721796582150344,
5.4908526114994265
],
[
5.274337405012473,
3.463777692549464,
6.285761078820934
],
[
3.7203522701284766,
1.682141136156558,
0.0328919915535948
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_validation__1480",
"BB_training__18059",
"RR_validation__1650",
"CA-9_training__34580"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1093969524684855416261178 | 10939695246848554162611784064612970582848165431974762831936525208296973611258443382847415156228713928867026030724346334977974900566588328088610439526724834 | 2025-04-16T20:12:06 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -415.131845 | [
[
5.08736451,
-3.22069605,
-1.52433894
],
[
-2.50148545,
-0.26119307,
1.46372481
],
[
3.13434063,
0.26578744,
0.30424196
],
[
2.14267284,
0.75404222,
0.86515906
],
[
-2.3771238,
-2.15699975,
-3.49933193
],
[
-0.59371941,
-0.1265... | [
[
5.713788686778618e-20,
-1.745785466682873e-19,
2.861496317005534e-20
],
[
-1.74578590574998e-19,
3.6201062642192476e-19,
4.431032301248414e-19
],
[
2.861494381693279e-20,
4.431033313471013e-19,
4.527644432857367e-19
]
] | null | null | null | null | null | null | 6.211101 | 2.961098 | null | CO_5627340081108048418511424 | 5627340081108048418511424061156064967432262711968917190306584093853015777673312890245673091043051674788354704207879937343628070922459036173647751478507823 | 5286495243637874609047761888577072875305811275010370103365669920553178240967691756716014648707017198899919282093139784853161308115001580634227709005551791 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.887687146036555,
1.9655349664961184,
7.439495000581263
],
[
4.021507267112137,
7.7256142232059455,
5.5013648062656255
],
[
5.215401955778502,
5.605471142768914,
5.469004179190077
],
[
7.339149525000938,
4.009382003457943,
1.2129563095014477
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__17260",
"BB_training__17076",
"RR_validation__81",
"CA-9_training__28349"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1036747603418579954475170 | 10367476034185799544751701379186232055420089325990616140384639749771847532169154330945315452344865160746437142661717332191946687387950558100781775834225055 | 2025-04-17T18:48:22 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -396.741936 | [
[
-0.91837448,
-1.54493583,
-0.96937571
],
[
1.20337419,
-0.91899871,
2.21167249
],
[
-0.62942249,
0.00059071,
1.09579012
],
[
-0.41825139,
0.10276338,
-1.55185182
],
[
-2.0611573,
0.49977386,
2.97355508
],
[
-0.99645728,
-1.826... | [
[
1.9027965184461958e-22,
-9.627080504883606e-21,
-2.8775742769141436e-22
],
[
-9.62703240318721e-21,
-1.8287408308269458e-22,
-4.109633254449522e-21
],
[
-2.877563012672463e-22,
-4.109650742049009e-21,
6.657237324050754e-20
]
] | null | null | null | null | null | null | 9.712165 | 2.644723 | null | CO_2877972819462028920513731 | 2877972819462028920513731622450172384814291477769800499372762097193736001993987173197064814781402687405969133136649679191315401525110202441744042602181309 | 5897879163593631864295534426692742963323824968378229483213332973377149996289394915838465383619267365390796945624351260648208149756290440390944226899875907 | [
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] | [
[
9.822392167392586,
7.372452731526485,
9.89492962405016
],
[
7.124568449282288,
9.176580915338176,
7.650377341682216
],
[
1.8056927269853815,
2.3035745237349428,
9.364745006112475
],
[
3.2449413688335738,
4.459229682769159,
6.530466647908963
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__4265",
"BB_training__4989",
"RR_validation__190",
"CA-9_training__36979"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1037084068237539544463395 | 10370840682375395444633957820934422602202547844857791239145125761811551665693201584881192755904144938678552140225662197965484108652701796680811853555175432 | 2025-04-17T18:06:06 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -605.325216 | [
[
-1.9310254,
-1.88097838,
0.39173803
],
[
-2.83141161,
0.6783272,
0.77596155
],
[
1.25731365,
3.05030359,
0.23137775
],
[
2.37147398,
2.00987155,
1.86429721
],
[
-1.97420497,
2.35562221,
-2.45705823
],
[
1.18255932,
-0.67767018... | [
[
4.413682685364855e-22,
-3.276856752191362e-23,
3.8592516997814717e-28
],
[
-3.2773101021392536e-23,
1.0326327014233269e-21,
1.912278700894697e-24
],
[
3.859411028277195e-28,
1.912254956965524e-24,
2.2478777861531038e-23
]
] | null | null | null | null | null | null | 6.097377 | 2.75181 | null | CO_7855151360265299101606340 | 7855151360265299101606340657279476939083007390981664925436542162256765248593044684309368557938142666760235317326422611406299581507640851930942410720312513 | 621621720377807259638360527104207847950759522575357993395291868538940157258268562219353495832809129539400081137403760725329788027052159194484904478957895 | [
[
14.38210956,
-0.12806844,
-1.7e-7
],
[
-0.12652036,
14.68266368,
-3.6e-7
],
[
-2.1e-7,
-3.7e-7,
15.12901014
]
] | [
[
1.085995071733396,
2.118954781907805,
6.454740369767611
],
[
14.051973597506494,
5.464028366538848,
6.824749273263099
],
[
9.204491198787577,
0.44077341145868404,
7.0167547487979895
],
[
8.547359267251466,
10.194293076229195,
6.239641563955213
],
[
... | [
true,
true,
true
] | C71 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 71 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__1382",
"BB_validation__460",
"RR_validation__2045",
"CA-9_training__39502"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1092876095927623480845195 | 10928760959276234808451953202096492397530841675859186012196227589508251621660654145830108665731100746271785093292035174181224513351514197541219454156537785 | 2025-04-16T17:19:33 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -380.446229 | [
[
0.73702411,
-0.81557072,
0.07003949
],
[
-0.44589048,
-2.84177504,
0.89494696
],
[
0.35805943,
2.42742098,
1.60918702
],
[
1.40584067,
-1.64009732,
-3.1074867
],
[
1.21847979,
-0.76745098,
-0.96167084
],
[
0.85518898,
0.264170... | [
[
-2.4679395843629373e-15,
-1.352773506155001e-19,
8.511135021827358e-18
],
[
-1.3527743696772083e-19,
-1.5397856914204627e-15,
-1.3649884431379086e-18
],
[
8.511157435426997e-18,
-1.3649841944594272e-18,
-1.2968691016475515e-15
]
] | null | null | null | null | null | null | 10.032914 | 3.779258 | null | CO_6849816391395724794215592 | 684981639139572479421559270854657136414476635697328929803286548516496980237725187337242206722920968836399199425241080411920960304810337833180512976929702 | 11683807895483828041798265705593686556751739779332594716435353904160150776880410344894053093479668005589442207734617086969494478394763360877375163194198012 | [
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] | [
[
0.2574147295750338,
5.670571124209008,
4.893159078674756
],
[
4.354833874300113,
6.19952777473184,
5.2928765744415065
],
[
4.538554705215629,
4.7410237837631,
5.852914002633634
],
[
2.7695260301959403,
3.0577113187580913,
6.00426157244362
],
[
1.... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__7934",
"BB_training__17439",
"RR_validation__1630",
"CA-9_training__4623"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5348051121222510270264273 | 5348051121222510270264273920610427177678986608167793218388752390110803905349084970010361259930402206533082266298124393835265859734723565729447986284181724 | 2025-04-17T18:37:27 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -380.769822 | [
[
-1.40391004,
2.46589363,
2.17959611
],
[
3.89636199,
-3.40536304,
2.35491996
],
[
-0.47947311,
2.09100671,
0.75430222
],
[
3.2251814,
1.54361132,
0.90633524
],
[
-2.36562945,
7.66214724,
-0.36313847
],
[
-2.54905755,
1.4970379... | [
[
-2.243826045693355e-15,
-6.810876504189946e-20,
2.685740063559746e-18
],
[
-6.811007144641344e-20,
-1.5166118756458058e-15,
-1.7890340836917004e-18
],
[
2.685768987657985e-18,
-1.7890159940489718e-18,
-1.4876323962679429e-15
]
] | null | null | null | null | null | null | 9.354518 | 4.030254 | null | CO_2805407150848174961050498 | 2805407150848174961050498333183217525165784774174888076290297473371516637724605408613731732843041088078942451954403642397907400287096376088232899771298796 | 9198500697504117747913735561218685432640513140893887634962352451139458321510761972645704718275441562326775956728844364241605274311259941496117261857188830 | [
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] | [
[
0.45868931829311577,
5.705918116804541,
5.047480757599433
],
[
4.445556066007175,
6.276156698350717,
5.467454671069353
],
[
4.665332376372611,
4.828434899257807,
6.0592427201919685
],
[
2.796355886738911,
3.0668463746770804,
6.172101711742071
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__675",
"BB_training__16476",
"RR_validation__3380",
"CA-9_training__8610"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5348768766803421398254014 | 5348768766803421398254014801594610707738692358745578990321501958974455806504781684165373884491899926338839641199434184714816393297491869887443161050812631 | 2025-04-16T20:17:40 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -619.996255 | [
[
-2.74677079,
-1.86956217,
-0.44642944
],
[
-3.52167728,
-0.29260496,
0.7502351
],
[
-0.61849419,
-0.86209613,
0.15680439
],
[
-3.98539085,
-2.78542705,
-1.18116436
],
[
-0.07645419,
1.09191651,
-0.04642428
],
[
-1.47865903,
1.... | [
[
6.396136706549304e-23,
9.0790466039655e-25,
-2.1333596557866814e-24
],
[
9.079055169225793e-25,
5.670556918087275e-23,
9.099888384768311e-24
],
[
-2.133363611394659e-24,
9.099910605366112e-24,
1.3006449034092878e-23
]
] | null | null | null | null | null | null | 5.665318 | 2.60936 | null | CO_1002386390445663701024448 | 1002386390445663701024448409487576318076634306194956884707550081558379372700324453322376722286124888643313527899904390423351044202890563798016040291911841 | 4744385800150647700463958391525985591809757023897812583135970600469931846279322979475902138663075851752584730654658462359804536295320286859901706584057557 | [
[
14.62153329,
1e-8,
0
],
[
1e-8,
14.62149288,
0
],
[
0,
0,
14.99720869
]
] | [
[
0.5241195351494173,
0.9504931007666788,
6.4233703196731495
],
[
13.67660515310918,
4.3670429590780495,
6.317649446650123
],
[
8.70524933439394,
14.168303808156125,
6.308163412209526
],
[
8.822037366127658,
9.391714451307108,
6.902676610242943
],
[
... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__5740",
"BB_validation__633",
"RR_validation__3560",
"CA-9_training__5684"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5350572448964809168722144 | 5350572448964809168722144474794179926960390656256420129391970050229857947379900717114469795626848800107369296826844831650696919159292468355978004544509525 | 2025-04-16T17:35:49 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -501.07952 | [
[
1.78453347,
-1.16282231,
-0.67534951
],
[
1.14378287,
1.83346951,
2.78870783
],
[
0.28363803,
-0.28356321,
-0.0079698
],
[
2.13017432,
-2.1806504,
0.95640289
],
[
-1.97193746,
-0.59246062,
0.31804746
],
[
-0.44975577,
0.496081... | [
[
1.7141032280958566e-21,
-3.375997431277135e-25,
-4.948762700081798e-24
],
[
-3.3759870014833265e-25,
3.247580157573723e-21,
1.5669737204942616e-22
],
[
-4.94876492504622e-24,
1.566974302913011e-22,
5.469828256118224e-24
]
] | null | null | null | null | null | null | 5.654108 | 2.678256 | null | CO_6199054481341421445662078 | 6199054481341421445662078329739727389433037713051951630064937710540784820718691763189566796459444833738269587209883800234937807722400282931194973232502505 | 7855606278457749618643531347049761493845797661926846055834850876665739190385871209802861661311216320980875658519760576609815748640608546588331450752492287 | [
[
17.36551637,
0,
-2e-8
],
[
0,
17.36551638,
-2e-8
],
[
-1e-8,
-1e-8,
6.52896665
]
] | [
[
12.254609590093557,
9.959158018183802,
6.182037707011179
],
[
4.970057322483503,
9.249387693768151,
1.4326961855027398
],
[
5.030066467576842,
8.204769395757696,
2.4451117713019683
],
[
6.104402368822366,
6.362399938988466,
4.258019474183327
],
[
... | [
true,
true,
true
] | C56 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 56 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__3803",
"CA-9_training__31511"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5350320173593511910977850 | 5350320173593511910977850314199806797687319399046778095576565307160852021733480414344288345637515144268751780560809374159476710991083824500045792394850780 | 2025-04-16T18:29:47 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -642.430529 | [
[
-3.67460029,
-1.8363208,
4.74947621
],
[
0.57009122,
4.10910719,
-0.86985607
],
[
3.77533787,
-4.22482165,
-2.45868874
],
[
-0.21780683,
3.64263494,
-0.27111896
],
[
-1.66026265,
1.71381864,
2.67426964
],
[
-1.62152891,
0.5528... | [
[
-1.9259299020319493e-19,
1.9758602746890078e-22,
-5.2069119570766966e-24
],
[
1.9758606145763577e-22,
-4.875930467953011e-20,
-1.3454592455618027e-23
],
[
-5.206933734564218e-24,
-1.3454569117810474e-23,
-2.341644379355451e-19
]
] | null | null | null | null | null | null | 7.961506 | 3.49038 | null | CO_8802250910193575685965061 | 8802250910193575685965061963641504153236856574951639748865491110797537782128466228423652866635641507433502382185727844455151171020787991692207287088635768 | 11470796947178054099884196287893262812429325892078545124982573238079539554918210786798408107135278161315768018554905060303259140955769185680181905235030435 | [
[
3.76932627,
-6.52866449,
0
],
[
3.76932627,
6.52866449,
0
],
[
0,
0,
8.36421072
]
] | [
[
1.8306753386876289,
0.596302818011734,
1.383065736447744
],
[
5.462442232673215,
-3.1499904555683926,
5.1397735287444775
],
[
5.4747132743452,
-3.005522339707616,
1.0555207353893281
],
[
4.253048320340836,
-5.323140259116943,
5.162575287230376
],
[
... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__235",
"CA-9_training__16889"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5339374001324686407974313 | 5339374001324686407974313761427169498784739898347073992406217470482719773285780000833282074418448050912152749271095856504681834500702015243116010811831551 | 2025-04-16T18:43:13 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -606.728277 | [
[
-1.07878426,
5.2569648,
1.38278167
],
[
1.17435882,
0.74699899,
-0.02479434
],
[
-1.023305,
-0.87246372,
0.16391428
],
[
-0.78274303,
-1.54998193,
-0.26492268
],
[
-2.48696058,
2.1771165,
1.23213872
],
[
-0.19568187,
-0.551860... | [
[
4.848077813070648e-23,
-1.8140694886668433e-23,
2.1674696683981225e-24
],
[
-1.8134959463876184e-23,
1.8324279624119653e-25,
1.8897181580592902e-24
],
[
2.1676594886512225e-24,
1.8896934752116066e-24,
1.037466050899007e-23
]
] | null | null | null | null | null | null | 7.056854 | 2.435505 | null | CO_4834421236163428442358852 | 4834421236163428442358852210724423200180136054591157043925083102103652672637815449800974979580612034896404037743335542906134715847034553149613259009218591 | 7440896371237567493293292735463983175507222506026683969906627104117546801164055824623619420509338540857156513052399353249900344189407325871310849925623195 | [
[
14.38210956,
-0.12806844,
-1.7e-7
],
[
-0.12652036,
14.68266368,
-3.6e-7
],
[
-2.1e-7,
-3.7e-7,
15.12901014
]
] | [
[
0.7534841100079734,
0.6059283432492345,
7.391154729763441
],
[
13.657874537452603,
4.058146534694326,
7.667188271976633
],
[
8.81520892979834,
13.877033763750118,
7.794969523638426
],
[
8.280464912218068,
8.997796182151877,
7.928472271813486
],
[
... | [
true,
true,
true
] | C71 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 71 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__5891",
"BB_training__13530",
"RR_validation__3817",
"CA-9_training__13421"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5333785230778307999468774 | 5333785230778307999468774011425508434058558989306961724002986790685710926389919276243650146529202410622914843698898394244371908743995274610344021818018186 | 2025-04-16T15:44:29 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -523.269342 | [
[
-0.99369499,
-1.41430731,
1.13199344
],
[
-0.70509373,
-2.53647036,
2.79744918
],
[
3.2197833,
0.7276343,
-0.82902508
],
[
1.91358713,
0.07782637,
0.7702853
],
[
-3.15599791,
-1.42952572,
-0.34881029
],
[
-2.07604778,
-0.43341... | [
[
-3.303749091524774e-23,
-1.131160978717155e-22,
5.981502929955333e-23
],
[
-1.1311608753317037e-22,
-2.9868161096321265e-24,
-1.614518377272415e-24
],
[
5.981502344039201e-23,
-1.6145198778176496e-24,
-5.8172102299657e-22
]
] | null | null | null | null | null | null | 8.634354 | 3.137319 | null | CO_1307388633789913883507862 | 13073886337899138835078628052307861548250684084827604629399088894112805114228330759538466983358153810087148294211288295922419823205708194428686199035448088 | 11201898295990862508814315002775416879110053849263009594696522065739072011695672984538678954426735818818886045069675305008723888012289509945695966320559810 | [
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] | [
[
11.75384862,
8.87062992,
10.146009699999999
],
[
10.785807759999999,
6.44126175,
9.10307721
],
[
10.12159974,
5.62306841,
8.16074511
],
[
10.130311559999999,
6.934603790000001,
10.21101396
],
[
8.81815568,
5.52996808,
8.26953219
],
[
... | [
true,
true,
true
] | C60 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__3347",
"CA-9_training__19843"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5333203923498785570300144 | 5333203923498785570300144833704959171723831151795675413885525263905173675905881593814857470943345132462376897190203891319839427403859432283601919091171981 | 2025-04-16T20:18:09 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -397.961182 | [
[
-0.38365699,
0.05344292,
0.06857926
],
[
2.11073965,
0.28095827,
0.16483642
],
[
2.91703228,
0.89673449,
0.90861003
],
[
-0.16076583,
0.27065223,
1.18900659
],
[
1.50279219,
-0.54773864,
-2.0152501
],
[
0.19063763,
-0.84598994... | [
[
1.4695630328634337e-21,
-8.01296401398452e-22,
1.1447219708735087e-22
],
[
-8.012949243664717e-22,
8.293795194637268e-22,
-4.4180906168767585e-24
],
[
1.1447114456849352e-22,
-4.417899799840645e-24,
4.973999482743492e-20
]
] | null | null | null | null | null | null | 8.54119 | 2.25652 | null | CO_1173148232056780214796694 | 11731482320567802147966949718363077972461400162492264735491374715755635060985645191679588329755437984744325597754491611343075855873665029719796050766002816 | 8336964740995448330439418638086841563358258685451398153702423724282260731146013726376862392611255893039253319436322481169065037148624510952830481868074285 | [
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] | [
[
0.019671882502293004,
7.148792892661892,
9.702001569246855
],
[
6.644775608978574,
8.837175253339861,
8.091291683747619
],
[
1.4578834899863151,
2.37642918502703,
9.430013531244624
],
[
2.729909940984209,
4.491199014486416,
6.2442343734451216
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__19156",
"BB_training__2648",
"RR_validation__2912",
"CA-9_training__5505"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5344620267790314059786615 | 5344620267790314059786615374216032224739500296377654424551234269936649786236276829509539075702409376789568211198879109871766209284126789134904217104736309 | 2025-04-16T15:45:35 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -500.854592 | [
[
-0.02911732,
0.62776692,
5.99202818
],
[
-0.77473388,
-1.74377742,
1.68496439
],
[
0.06571582,
2.67787165,
-2.3514155
],
[
0.09518965,
2.30054848,
1.65728317
],
[
-1.94214356,
-0.6209101,
-2.87677004
],
[
0.95754259,
-0.773374... | [
[
-9.572741839671987e-24,
-6.115441123407448e-23,
-2.062277356900941e-22
],
[
-6.115436000439182e-23,
1.0043066324526778e-21,
-2.4617950271824567e-23
],
[
-2.0622774803339193e-22,
-2.461795376307676e-23,
-1.973463689082734e-22
]
] | null | null | null | null | null | null | 6.325876 | 2.852781 | null | CO_3029375052929898185944342 | 3029375052929898185944342384071208433330217752583055218792241196529315125559777728843810874880895115742092965017853290685494251106119126069084369905391790 | 4614145116986550968740099440730629266993513687510214432341210826667713230507974292223757560869030125700513363021296328460514216212685669698905464832577149 | [
[
17.36551637,
0,
-2e-8
],
[
0,
17.36551638,
-2e-8
],
[
-1e-8,
-1e-8,
6.52896665
]
] | [
[
11.323472860320367,
10.73489734224296,
5.875774262695626
],
[
4.526867985195031,
10.460822961046903,
1.394134018313717
],
[
4.590320885952176,
9.285248178334388,
2.333117271712589
],
[
5.426713266197394,
7.275948006560569,
4.219423487560212
],
[
... | [
true,
true,
true
] | C56 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 56 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__3405",
"CA-9_training__34708"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5341725862867102333544364 | 5341725862867102333544364815752111538766042089091325774034159643499111964334882449016004145240088998208715243196673339641423809746344990203509228009276031 | 2025-04-16T20:48:50 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -501.367366 | [
[
-0.39118951,
2.72985498,
1.60589056
],
[
0.3093435,
3.11050368,
-0.38007132
],
[
0.26915495,
1.1649264,
-1.59374595
],
[
-3.18364054,
3.25069352,
0.45596425
],
[
-1.7483441,
-0.67099756,
0.47923571
],
[
-0.7102104,
-0.61091188... | [
[
3.787199313800803e-23,
-8.331294062913083e-24,
-3.2183151444099575e-23
],
[
-8.331286554437501e-24,
3.213427567006346e-22,
-6.965670708789469e-26
],
[
-3.218312401413028e-23,
-6.965649257081575e-26,
-1.7267163900675328e-23
]
] | null | null | null | null | null | null | 5.436209 | 2.774096 | null | CO_5321457985264639997013659 | 5321457985264639997013659402253665432764892472021533895608561070100539713525316755156734906146825265757516716770295815374251956049874078454459715022936473 | 9942986141180550854739839621460314872399722231874585408665179213975187588295013953451968556843984408222925386894553489827608059345587426490497567360862864 | [
[
17.36551637,
0,
-2e-8
],
[
0,
17.36551638,
-2e-8
],
[
-1e-8,
-1e-8,
6.52896665
]
] | [
[
11.52187214811779,
10.874029685646164,
5.992116008312566
],
[
4.113357183613299,
10.309686704281486,
1.3852183232654516
],
[
4.063944299880454,
9.250972990308533,
2.3793620084299123
],
[
5.19035973194155,
7.297173182564393,
4.249975917825985
],
[
... | [
true,
true,
true
] | C56 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 56 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__3317",
"CA-9_training__27731"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5341677070360338798632400 | 5341677070360338798632400451685102456090736685803905452174714055625024536861132852206794975920030808527507500834801044127758901665969539354156659604642134 | 2025-04-16T15:45:48 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -416.364867 | [
[
-0.77666082,
0.04594983,
-2.11944271
],
[
3.19463322,
0.68367375,
-0.63691035
],
[
-0.3725938,
-0.62622386,
-1.07731963
],
[
-3.76844429,
-1.38329945,
-0.95872991
],
[
-2.45230994,
-1.87284478,
-1.54902481
],
[
3.4237868,
1.91... | [
[
-4.9504383417121653e-20,
-2.634204210786701e-22,
3.2827028681465295e-20
],
[
-2.634199367079047e-22,
3.892760156209382e-19,
1.7154234192523453e-19
],
[
3.282701230680992e-20,
1.7154242917242996e-19,
5.309130920541497e-20
]
] | null | null | null | null | null | null | 6.966087 | 2.692545 | null | CO_4947149127989361596164573 | 4947149127989361596164573105255479474623676822134928420923456685435263479207430548038861721051936231798926365477806834790264350181870049938580633575534723 | 8124822613599929494258442277452298601911602437434770132291972133482140139425710622632110969717298656986862489739187291090490905592908655997389517910501288 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
7.2569567770301955,
2.276937708232414,
7.591687672492693
],
[
3.8593931319760273,
7.68262782391698,
5.569709580293919
],
[
5.472570050718387,
5.797463933426031,
5.557950903045369
],
[
7.732095340811926,
4.16570830780281,
1.0693504662065685
],
[
5... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__5711",
"BB_training__7544",
"RR_validation__1516",
"CA-9_training__15561"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5338007419472066223979966 | 5338007419472066223979966064804615069458884174017274717855690838314935898744536889919432608909417614941159620276300888388362535014305721377817574486382723 | 2025-04-16T21:44:51 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -523.226073 | [
[
-0.28591303,
-1.37581338,
0.00709663
],
[
-4.55305693,
-1.15211025,
5.23899794
],
[
1.69189033,
0.39579704,
-2.21332562
],
[
0.30317955,
1.06315521,
-1.49060963
],
[
0.6983007,
0.73487846,
2.0344929
],
[
-2.36376537,
0.4729682... | [
[
-3.482925276300627e-27,
-3.4374883548102594e-23,
-5.3739480027588e-23
],
[
-3.437487202115273e-23,
1.0698332508223862e-22,
3.514249600012489e-23
],
[
-5.373949975085208e-23,
3.514250169100586e-23,
1.1478998579725667e-23
]
] | null | null | null | null | null | null | 7.035964 | 3.037934 | null | CO_8348694236711862547058412 | 8348694236711862547058412209574233663297657164149920464061082980376990774709299916013120865190678820948997071771134417546825135140466793080777399324765967 | 4677722598519557939953594271175850613189951369242072862308616070332874809785603371286422454150027258732792206721016249039739303400651709955399302451074961 | [
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] | [
[
11.038382369999999,
8.90534732,
10.02549364
],
[
10.36551676,
6.3108207499999995,
9.01010846
],
[
9.62442505,
5.489350320000001,
8.08694505
],
[
9.58837536,
6.88630611,
10.11918795
],
[
8.22621993,
5.43682831,
7.88369492
],
[
7.61... | [
true,
true,
true
] | C60 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__11409",
"BB_training__17578",
"RR_validation__3540",
"CA-9_training__4518"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5335608983002503239055759 | 5335608983002503239055759294047529464244613531916544711552876655556243845752352545633001986626124162473381343994497207871008232350481039103744881343756971 | 2025-04-16T16:04:50 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -469.644148 | [
[
3.58821897,
-0.40016475,
0.25243747
],
[
1.47444591,
0.8607389,
2.08799669
],
[
-1.21857752,
-1.97860971,
3.50403131
],
[
-0.03744438,
1.10647326,
-2.14831456
],
[
-1.07552867,
-1.3956297,
0.79187731
],
[
-0.92259107,
-0.23907... | [
[
-2.244227881046528e-20,
6.763615855484429e-22,
-3.527142206792127e-24
],
[
6.763624392889508e-22,
-3.518574039099835e-20,
-5.764654575993831e-22
],
[
-3.527146576784759e-24,
-5.764654963805651e-22,
-2.8059081071847805e-19
]
] | null | null | null | null | null | null | 5.654143 | 2.961675 | null | CO_1114023702671457071440377 | 11140237026714570714403776777407347356826116416527779525840249131246286454002732950939377287463970640452362298749890679761790687194866780040348936710848191 | 9894855776314175597139429141437312302310130379988539296912750462139122693011101327578809766749718360899926778900909677332321153035403974399690101997855982 | [
[
-5e-8,
5.36233804,
5.36233804
],
[
5.36233804,
-5e-8,
5.36233804
],
[
5.36233804,
5.36233804,
-5e-8
]
] | [
[
5.424695112384247,
5.079769632161133,
0.6891621159322503
],
[
2.8056593923705866,
2.315389078802545,
1.6144868221632556
],
[
4.640735658446893,
4.186541707717087,
1.561019736388872
],
[
8.207752894640528,
5.899372574813091,
3.510061435479234
],
[
... | [
true,
true,
true
] | C53 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 53 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__14572",
"BB_training__18851",
"RR_validation__2552",
"CA-9_training__16068"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5336414493367155218457822 | 5336414493367155218457822998644445258899634541277794895335973639888003033608929655914220595350637254561256013652392406303756372075102219088564826279361021 | 2025-04-16T16:28:49 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -500.44577 | [
[
0.85025777,
-3.23048608,
-1.53898484
],
[
-1.24785791,
-2.62276835,
0.16328043
],
[
-1.18588909,
-2.12518162,
-3.47236276
],
[
-3.62398866,
3.40502116,
-1.74850071
],
[
1.75815126,
-2.31454044,
-4.01801979
],
[
0.39450998,
-1.... | [
[
1.1358057800955466e-21,
5.0659865846675443e-23,
5.481309679534187e-23
],
[
5.0659878757221463e-23,
2.7715609251127553e-22,
-1.48742603416163e-23
],
[
5.481306873118544e-23,
-1.487425784642698e-23,
2.6477216264580324e-22
]
] | null | null | null | null | null | null | 5.770034 | 3.040187 | null | CO_1132961105387582452511265 | 11329611053875824525112650814566857789337764108578834418935293499090412626775115113078995964714740459392728760788806972695472560868223907989925580497247312 | 9086815324080559716485417572334153157642933873181230730106875782514737877190990644878211353632490577200559235683913623459951429867688083296629119280066628 | [
[
17.36551637,
0,
-2e-8
],
[
0,
17.36551638,
-2e-8
],
[
-1e-8,
-1e-8,
6.52896665
]
] | [
[
11.255512564522126,
10.888846986156835,
5.989325201807726
],
[
4.140124217191445,
10.032911457759198,
1.1889633315450396
],
[
4.275528877390341,
8.982230684317576,
2.206434949038177
],
[
5.361126663327586,
7.021549443501367,
4.009255920885908
],
[
... | [
true,
true,
true
] | C56 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 56 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__3005",
"CA-9_training__17531"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1094479719097562173299596 | 10944797190975621732995967962994797473045112373927715758935909489645786143054857478491331659193740505789191810920602001365888967182373519647870985498658180 | 2025-04-16T17:41:42 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -438.125498 | [
[
-0.75847368,
4.85427483,
-0.12895176
],
[
-1.78719639,
-1.27767637,
-0.29528966
],
[
-0.10313677,
-0.68099105,
1.19231485
],
[
-2.19732964,
0.7178656,
-0.33126413
],
[
-0.23879209,
-2.26644468,
0.60942456
],
[
-1.61927011,
-9.... | [
[
3.1431709443688093e-22,
2.384956797596726e-22,
-2.271336290709676e-25
],
[
2.3845196371816425e-22,
-4.680717605525143e-23,
-3.048700455491612e-27
],
[
-2.2717891619572157e-25,
-3.0522761905076453e-27,
8.499960795559681e-24
]
] | null | null | null | null | null | null | 9.396274 | 3.449617 | null | CO_4920720575611840027177951 | 4920720575611840027177951291448696993910166019487861585654137487712510508113587639527932846595125803138480130302870218745778369106474054269361955203293696 | 12703558276210821778044468015121271076930485335448012132968187351310729064392549495454770976787764061399345865361778274872179766650710111633792725245241178 | [
[
6.26941555,
-10.64660753,
-4e-8
],
[
6.08588066,
10.5417077,
2.9e-7
],
[
3.1e-7,
2.4e-7,
15.06497686
]
] | [
[
0.5874764462675751,
-0.3258322316215229,
7.3132948313177195
],
[
2.9830708232135614,
2.611446403892371,
7.43990912699528
],
[
4.181411623596638,
4.703515725918444,
7.18125302260456
],
[
5.472248080847218,
6.7722845706116495,
7.085114425151784
],
[
... | [
true,
true,
true
] | C49 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 49 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__1147",
"CA-9_training__11169"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1094998824417522985504367 | 10949988244175229855043678217793589184104237788309745960255045714248620855577399841499065010699303620488801569090787970087912128014967722964359966505907000 | 2025-04-17T17:35:57 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -627.527552 | [
[
-0.11308268,
1.90915706,
1.4150188
],
[
0.12158425,
-2.67538419,
1.82086366
],
[
-1.63060915,
-2.83165366,
0.41676495
],
[
-1.15094269,
-5.02182058,
3.37443177
],
[
0.58233232,
-1.95765085,
-0.3177413
],
[
-0.67096426,
-0.4201... | [
[
-4.1388105655163625e-20,
4.8885638556993644e-23,
-3.251297714263231e-22
],
[
4.888553572861946e-23,
-5.767925402948751e-20,
-1.7292334668260992e-20
],
[
-3.251294565320982e-22,
-1.7292221854466714e-20,
-4.100929093370807e-20
]
] | null | null | null | null | null | null | 6.971404 | 3.182013 | null | CO_1242085048749950271135713 | 1242085048749950271135713297573314329418444760165553311704130782430370100184666175487638038057425077572114430931597856078690596406098672449629806935192365 | 10281964082195617215143429092873906575866104046614022241592307515649750341062005171087049683605391437483160634457991924445148992718800139428792390003052181 | [
[
3.76983526,
-6.52954602,
-2e-8
],
[
3.76983527,
6.52954602,
2e-8
],
[
0,
2e-8,
8.37432626
]
] | [
[
3.7942899562446333,
-5.131316478375055,
0.2447848068498186
],
[
3.719414960731125,
-2.1483998673505487,
3.8805374186393387
],
[
3.823530007225452,
-2.103965578226458,
8.154762975588593
],
[
2.5215033592851,
-4.266336995968863,
3.8322202294163
],
[
... | [
true,
true,
true
] | C71 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 71 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__16675",
"BB_training__19364",
"RR_validation__3320",
"CA-9_training__1915"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1095109551510114983825322 | 10951095515101149838253223184655582132483450618600715623264108851237051025681371911377353748816710188764458218152377747575884837555315847045246903452911047 | 2025-04-16T18:07:53 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -604.166438 | [
[
0.94945817,
-2.16838952,
-0.02260329
],
[
0.44181483,
-0.81464514,
-0.4946545
],
[
0.18319114,
1.10332698,
1.31525977
],
[
0.93338146,
-1.23158835,
0.31862747
],
[
-0.00785392,
-5.50132604,
0.25146116
],
[
4.01556778,
2.664697... | [
[
2.600177122418414e-21,
-2.3720404571455156e-22,
1.4082551198742494e-25
],
[
-2.3718960932626436e-22,
2.0783715797056156e-21,
1.4569527196131671e-28
],
[
1.4087001692911761e-25,
1.456419987204429e-28,
6.718012203017817e-23
]
] | null | null | null | null | null | null | 6.940289 | 2.933943 | null | CO_1219777068462802309623148 | 12197770684628023096231488999291180232882825129954830271501787386318260522387600144382885751222299365245392309100354639248301582951846661135367725432041678 | 7748171054898345755667462378903547973301978617611718654188041911382847631622574670364137264127364419770109975969564591487930445299082113683114961164758754 | [
[
14.38210956,
-0.12806844,
-1.7e-7
],
[
-0.12652036,
14.68266368,
-3.6e-7
],
[
-2.1e-7,
-3.7e-7,
15.12901014
]
] | [
[
0.7444556854155882,
1.0873956257051698,
7.8801019348070245
],
[
13.697377904392836,
4.3024540646263505,
7.827996934905261
],
[
8.796712984239896,
14.042669830195377,
7.020949088146753
],
[
8.424146127990172,
9.200618300516464,
7.782799716444741
],
[
... | [
true,
true,
true
] | C71 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 71 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__659",
"CA-9_training__8217"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1038093970643397586472978 | 10380939706433975864729786322175617749395956198378235828136645967632651866890213627360697640130098057464322138820446628831216544086724632003708363952312715 | 2025-04-16T15:44:12 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -628.090992 | [
[
-2.36458544,
-0.1364519,
-0.27108961
],
[
-1.90943526,
0.07464713,
0.5326793
],
[
-0.99303516,
-1.27653493,
0.61614394
],
[
-0.2633143,
2.87715591,
2.34762332
],
[
1.93578551,
1.00860058,
1.21697093
],
[
1.46992843,
-1.2333850... | [
[
-6.944119730985249e-20,
-1.8601128737318172e-24,
-1.068001186215212e-23
],
[
-1.860112740021162e-24,
-8.399310051842015e-20,
-1.1201080658238847e-22
],
[
-1.0680567939447245e-23,
-1.1202366305262522e-22,
-6.346685832907838e-20
]
] | null | null | null | null | null | null | 6.867269 | 3.132864 | null | CO_1021883537616128202055575 | 10218835376161282020555752512172994421132554594149751408962585975085602140597743044702328313102362951903653890547867389788032255878271827736177768981894351 | 1435587350153023721579167900766950227861822632329256172173794301626341581277393654599545694897829904236778220293049230416947146329567594891196009524947118 | [
[
3.76983526,
-6.52954602,
-2e-8
],
[
3.76983527,
6.52954602,
2e-8
],
[
0,
2e-8,
8.37432626
]
] | [
[
1.0709296757040931,
0.7820484286901699,
0.2519145588536946
],
[
4.88199027306539,
-2.8300076190007037,
3.9145329940040443
],
[
4.87927761273542,
-2.7886551452387383,
8.09178167552823
],
[
3.625920819696484,
-5.0995388670459105,
3.8171760847111633
],
... | [
true,
true,
true
] | C71 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 71 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__3075",
"CA-9_training__10423"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5371514536923325160518653 | 537151453692332516051865392281643461357067931335901983055566773086412242618571595132261717549539857140841866788053800540567891799972999160362005350122003 | 2025-04-16T18:30:57 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -642.607741 | [
[
0.33296473,
3.04717199,
1.20276021
],
[
-0.75723542,
-1.25434754,
2.14781838
],
[
2.10612775,
2.77007855,
2.39261077
],
[
-1.45789806,
-1.56522284,
1.15056352
],
[
-1.18320078,
-2.60769792,
-1.09227553
],
[
-1.5484913,
1.86312... | [
[
-1.1531269756913477e-19,
2.8827593056261585e-22,
-6.985578740700367e-23
],
[
2.8827626362385334e-22,
-8.652722954749819e-20,
-4.926051385393763e-22
],
[
-6.985577541114381e-23,
-4.926043095909813e-22,
-8.096712451035184e-20
]
] | null | null | null | null | null | null | 7.837361 | 3.253671 | null | CO_7152740046526396088799305 | 7152740046526396088799305780897167135043998605138962671252508943837143390783875675778892361596260320715335789890451558891614607977743987718190428248292131 | 4781255601803451472765104845436110764827730382310130489683592539455206775870131194495226233595134218735878891302507964526035818327143208925373931994510525 | [
[
3.76932627,
-6.52866449,
0
],
[
3.76932627,
6.52866449,
0
],
[
0,
0,
8.36421072
]
] | [
[
1.3956171374623652,
0.16200561027374993,
2.0003274245938756
],
[
5.246353278548563,
-3.3938849739669235,
5.5323516064246085
],
[
5.1123731416803535,
-3.531623668904633,
1.346653650636154
],
[
3.96374992828321,
-5.586521927005096,
5.573729775066984
],
... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__3681",
"CA-9_training__16996"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5374120886653708979122231 | 5374120886653708979122231994167301847927775419130731833870756162601677390585489838163492054772647083684392199061544588496269404100143756898470022885060897 | 2025-04-16T20:34:36 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -379.062313 | [
[
-0.87408814,
-2.59731093,
2.1198542
],
[
-0.97678012,
1.47396464,
2.30874277
],
[
1.27551965,
2.29461628,
1.00964601
],
[
-1.55163305,
0.20851583,
-0.84187496
],
[
1.66324849,
1.58831733,
4.73482228
],
[
-4.0133472,
-6.9009257... | [
[
-1.1538136698346525e-20,
-1.4339442851680126e-22,
-7.252003063987124e-21
],
[
-1.4338931507889621e-22,
-6.423868849811699e-20,
5.474318771355989e-20
],
[
-7.252400884220119e-21,
5.474222508741346e-20,
4.2186487232677946e-20
]
] | null | null | null | null | null | null | 8.648529 | 3.30729 | null | CO_2961660664968999616916194 | 2961660664968999616916194517393254258954550344127924411867552562791471178255603539431678952203142805565857687634530263942937358165877464935549228110930368 | 2631451408618916015800987830122263012112725117603295936695754739346952720718544154224871751757289454094654907551776374400704139766462288367993776961289474 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.628506037362371,
3.99291186225142,
4.6875280780487065
],
[
3.3130727341571102,
1.3346832960063013,
3.628833358025126
],
[
4.809018048164534,
7.248984890567174,
3.9859675754489508
],
[
7.386289142888643,
7.462119955465751,
0.34544206970033
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__18528",
"BB_training__5386",
"RR_validation__930",
"CA-9_training__15089"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5379411876594362870954987 | 5379411876594362870954987098260869751897248142465841391074498895241607512188499515207986970006500338389815556471850259365781363859003189483690308086383250 | 2025-04-16T18:57:59 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -469.468577 | [
[
0.89765191,
0.46659821,
-2.10999351
],
[
0.71728939,
0.96278602,
0.52189782
],
[
-2.60398188,
-0.38525176,
-0.85259725
],
[
-2.14183902,
0.17926844,
0.33936631
],
[
-2.0248544,
-0.27888344,
1.25923837
],
[
0.10368186,
-0.18283... | [
[
-4.085696760386693e-20,
2.649546492499481e-22,
8.838286162601357e-22
],
[
2.649547623030835e-22,
-8.227404613115656e-21,
3.1317390564658426e-21
],
[
8.838283285844902e-22,
3.1317411191059835e-21,
-1.492258060441011e-19
]
] | null | null | null | null | null | null | 7.084465 | 2.863107 | null | CO_7052304510515062177764225 | 7052304510515062177764225608471312091402793588889339503465690176929329953509468730932320268201370029743560866719063768239030452234483023009109536748002407 | 12683313535353874083307716090435265749890701394874888061096852645509969063122188332752959525887786043331061285755371162119012163619056862123009661818010642 | [
[
-5e-8,
5.36233804,
5.36233804
],
[
5.36233804,
-5e-8,
5.36233804
],
[
5.36233804,
5.36233804,
-5e-8
]
] | [
[
5.434348072487995,
5.259674842557288,
0.32491699035937677
],
[
2.7453982962269445,
2.5630541880351116,
1.1401583657108014
],
[
4.654797801142949,
4.348506250910096,
1.189327556644554
],
[
2.8186484773836917,
0.8059543436316094,
2.959830474045971
],
[... | [
true,
true,
true
] | C53 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 53 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__717",
"CA-9_training__35482"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1096129430615224787528919 | 10961294306152247875289195755348744282523623707081155978303270755290953403296250142245353847746985330737855093572201798563662710457887561571889689856692504 | 2025-04-16T21:37:17 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -407.589108 | [
[
0.19701821,
-0.85718543,
2.37827378
],
[
-1.46881339,
-0.0471564,
0.50056247
],
[
1.53466281,
0.42110198,
1.46019272
],
[
-1.85082374,
-2.23368757,
-0.72088203
],
[
-1.46065611,
-0.35511317,
-0.45467697
],
[
-0.32854149,
1.924... | [
[
1.5993116944519137e-22,
-1.0136598032462037e-19,
-5.010162238467586e-22
],
[
-1.0136602702721222e-19,
6.843537922420984e-19,
2.825584614554581e-19
],
[
-5.010153966422945e-22,
2.8255847744347747e-19,
6.520459228310449e-19
]
] | null | null | null | null | null | null | 5.459597 | 2.635636 | null | CO_2369984159458116617473213 | 2369984159458116617473213102348719782388555964490584695815963214888506492707332140367418784384771755666039855706174970474845242992443760308683523522003006 | 5262580442158969630416816929782891830510226263131029164324519522779369294872970634074228980268873747100685223681491794672742986963479811576856188138765969 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.273633189420731,
2.92561802269784,
6.1617206162492275
],
[
3.2090197640070555,
0.4520586865071988,
5.212425334429801
],
[
4.422432899007727,
6.322990405279499,
4.7003126104410615
],
[
6.889207254493441,
4.9137059431145,
0.3538236004141742
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__18753",
"BB_training__5945",
"RR_validation__1129",
"CA-9_training__2103"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5382930179002111451841012 | 5382930179002111451841012776309914936048171942912520855884542959750521706079552596246550894364746508369677784559795542028972186983645961266915272413429917 | 2025-04-16T22:03:29 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -415.301166 | [
[
-0.91865907,
-0.70475628,
-0.96011874
],
[
0.89214753,
2.92182019,
-3.22317196
],
[
2.38003293,
-0.39471764,
-0.32117117
],
[
-3.76209015,
-1.18611936,
0.40348378
],
[
2.55284179,
0.25489662,
-1.63936898
],
[
0.50138675,
-0.62... | [
[
-2.829981507565971e-24,
-3.018904993365562e-19,
4.701674171861394e-20
],
[
-3.0189052453295547e-19,
1.2003011003833016e-19,
2.325480086326263e-19
],
[
4.701672617178215e-20,
2.325478279943043e-19,
1.396878430797783e-18
]
] | null | null | null | null | null | null | 8.222008 | 2.895403 | null | CO_6317962340128589289423772 | 6317962340128589289423772095289051106698811563632160733437505637490989642776276909890177774244121539733623495178481278018196688731633838447317453368021056 | 12287414535916363137567275084994372211809835243895664635476423247066004803739316368232346184333805506260174624999184569138198241957689238585166172222528798 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
7.510858660841279,
2.3857505923282956,
7.517239706622921
],
[
4.0440070925680915,
0.0763431454273922,
6.029889230149843
],
[
5.345046035061259,
5.932583178521131,
5.531800834887491
],
[
7.782045692364878,
4.166991637759318,
1.2653473985767234
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__997",
"CA-9_validation__4976"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1096356576531009562450112 | 10963565765310095624501121135063982348265995435424131582625884321447523146446482379917795864388339188990153229586053221396165137819835425343937402008633906 | 2025-04-16T16:25:53 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -413.183523 | [
[
2.85321317,
-1.77587611,
1.46638822
],
[
-1.48583339,
1.71477871,
-3.68300047
],
[
0.21564191,
-0.95628574,
-1.73952207
],
[
4.03366797,
2.23959247,
2.1965515
],
[
-0.29822582,
-0.32848396,
1.11389728
],
[
2.33844817,
0.709411... | [
[
7.141304104746483e-21,
-5.7356202029485075e-21,
4.993030163315462e-20
],
[
-5.735612686978471e-21,
2.10892581336294e-19,
5.2532016601288186e-20
],
[
4.9930313979920515e-20,
5.253201288128096e-20,
9.09435971796189e-19
]
] | null | null | null | null | null | null | 7.052649 | 2.829487 | null | CO_2877012354791641738777118 | 2877012354791641738777118667185802262302696446608618163560310241311443407350640513216229409135010311062537857735446160955092452505343601893629910905960979 | 3013569709186231456904358195916508671499554890205902847659321742391326490091056890557356367850359344373032264207781550114434065948662765897689199233719074 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.414970923055082,
3.2819860007883888,
6.815363208603202
],
[
3.461239775081021,
0.7125545264393471,
5.909020783773457
],
[
4.726999751868552,
6.562176893843497,
5.705178997477991
],
[
6.787860426299993,
4.781637461329873,
1.3083609171714912
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__5092",
"BB_training__1905",
"RR_validation__3499",
"CA-9_training__32993"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1096370209597150182911093 | 10963702095971501829110939555266506740782706340930976365021866954733960986224768650377051449009374999196046406021681451547906507683830496421148142599567885 | 2025-04-16T16:45:28 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -553.025232 | [
[
-2.05831015,
0.10908088,
1.65043166
],
[
-0.14874373,
-3.82660302,
1.23929924
],
[
1.83729684,
-1.68782756,
-0.86452791
],
[
-0.17050852,
0.88762979,
2.17041096
],
[
0.48227647,
1.05141946,
-0.1300849
],
[
0.4158787,
2.4934030... | [
[
1.2885902120824656e-21,
1.533347021889986e-22,
-6.271560561819866e-22
],
[
1.5333338608437917e-22,
1.121376900731313e-22,
4.776552011664642e-22
],
[
-6.270824020088177e-22,
4.776318705812107e-22,
2.5042766959753815e-22
]
] | null | null | null | null | null | null | 6.834287 | 3.002609 | null | CO_4466771034570310290836881 | 4466771034570310290836881898629522343059358386340759345888537621153597895161552858989362731660080706648868518339697795323365981397064037582402651763359862 | 2280377411741881236632725414426529561401766844115340317928761192287928197779659952078579066130479898254747562834434144125101908507104933841470353701063763 | [
[
15.89098734,
-0.14601401,
0.24820595
],
[
-0.12007832,
16.77137838,
0.09994077
],
[
0.13687204,
0.05678942,
8.46736428
]
] | [
[
11.637621635310415,
7.6932637693627735,
3.814403103301763
],
[
5.556125138440339,
8.495784463542996,
0.24194271078089
],
[
6.345908211592183,
10.790306292090966,
1.7764309212546674
],
[
6.373716756506567,
10.7380757471477,
5.885195394060996
],
[
... | [
true,
true,
true
] | C63 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 63 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__11859",
"BB_training__7956",
"RR_validation__3759",
"CA-9_training__37695"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1096263149600870176453950 | 10962631496008701764539508281242121008229714190773694228526075489543476944558701634004485177805858164948627037908948133677472130016174194532424574774420957 | 2025-04-16T18:31:03 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -437.88656 | [
[
2.64108738,
-0.73786752,
1.39572287
],
[
0.79879609,
0.56877584,
0.33043619
],
[
-2.23128589,
2.35607385,
-0.1501389
],
[
-0.85204521,
-0.36242632,
-1.16299731
],
[
-0.95515649,
0.91149928,
-1.64237473
],
[
-2.89251904,
0.2639... | [
[
3.753941446454077e-22,
7.514479921995574e-23,
2.316550310396042e-25
],
[
7.514525522730852e-23,
2.9857599476751817e-21,
1.4113302140558025e-23
],
[
2.3166976996419834e-25,
1.411410928659594e-23,
4.438975784707447e-23
]
] | null | null | null | null | null | null | 8.157802 | 2.891124 | null | CO_1108610189385402605045373 | 11086101893854026050453738263009822559888739705735378402630115493548779954749865770248817555129168357788146135072342858038343871230400036183389293098535140 | 12600430593974860236768085186688647580729659076374512741945455983564746703112890587829623779133082387454812513039103597207168779861483242198775506921700621 | [
[
6.26941555,
-10.64660753,
-4e-8
],
[
6.08588066,
10.5417077,
2.9e-7
],
[
3.1e-7,
2.4e-7,
15.06497686
]
] | [
[
0.8556536579968548,
-0.733412543251056,
6.586239161327072
],
[
3.193338547396616,
2.1742389872239167,
6.932940263352282
],
[
4.54100139092506,
4.179080354855591,
7.41945772408275
],
[
5.751457981867312,
6.322114099777355,
7.251782932893071
],
[
6... | [
true,
true,
true
] | C49 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 49 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__14705",
"BB_training__6091",
"RR_validation__338",
"CA-9_training__30282"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5385889269825082439320737 | 5385889269825082439320737125576377952032286023553208074024293607269957700867382371827571178242885321025822954364477339956569690286546652597461838666929807 | 2025-04-16T21:30:02 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -381.573401 | [
[
-0.92190591,
1.3395964,
2.79956444
],
[
4.90932667,
-1.48143967,
-0.41615481
],
[
0.47149517,
-1.28816318,
-4.25679032
],
[
0.82026127,
1.5643544,
1.56939006
],
[
-0.88920489,
1.42472124,
1.30871147
],
[
-4.05794877,
-0.638046... | [
[
-2.6677200820868486e-15,
-1.2784383398747192e-18,
2.534915751669371e-18
],
[
-1.2784499678720127e-18,
-1.660201371315416e-15,
-1.1937557390120042e-18
],
[
2.5349472388769086e-18,
-1.19372470347885e-18,
-1.3917357424156587e-15
]
] | null | null | null | null | null | null | 8.149522 | 3.837547 | null | CO_1016033864301046980814209 | 10160338643010469808142092381574906219416070682058498278752099407661563600586664277418965687548947683720901758079913431972533396469919423812847232076233348 | 9489827812089917128293643668944071556944800854009087536487872322162764774561680121055051020833159560804325467160088104937897363430847862272220488195107138 | [
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] | [
[
0.6202941187234968,
5.441861598320961,
4.698590852687074
],
[
4.583340678667509,
6.058031929563497,
5.14406714604253
],
[
4.86217522467569,
4.747370899539173,
5.819149823922884
],
[
3.0385472434058807,
2.8766447488455134,
5.814071338290177
],
[
2... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__15738",
"BB_training__9725",
"RR_validation__240",
"CA-9_training__34061"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5396621686648172359519924 | 539662168664817235951992451894494132417772007095189355336709733538220005041140999953787756596943972437134660305728466100410067246883649577771810364829310 | 2025-04-16T18:30:32 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -407.306023 | [
[
2.61523699,
0.11755876,
-0.60305376
],
[
-2.01897287,
-2.48955791,
0.86424682
],
[
0.45915585,
0.14432443,
0.68033033
],
[
1.36914917,
3.17589765,
0.70482786
],
[
-0.41343155,
-3.6630059,
-3.22206635
],
[
0.45678197,
-0.574857... | [
[
1.5393421854315443e-19,
-3.141891751481959e-20,
1.2267730491823516e-20
],
[
-3.141892044894988e-20,
9.118394559963195e-19,
1.1523813947545164e-19
],
[
1.2267755100863122e-20,
1.152381489659346e-19,
2.3905840614963115e-19
]
] | null | null | null | null | null | null | 7.22965 | 2.938232 | null | CO_1056407609481548575779585 | 10564076094815485757795854613111893266907263345498996735527715265005651174381753233269566109035059301294383000599626500776004605908553768438455659057914371 | 4298287479425574108593051365101827264237861928200034272647112879471122396921610927865227535779221928323017717743031717803768899428860398662404674076554925 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.248469962668485,
2.5551454681105135,
6.176807197082472
],
[
3.254113856711984,
0.426257997476137,
5.054719593114877
],
[
4.489633270049595,
6.260260754884435,
4.6474004659317645
],
[
7.019375957539931,
4.398034087775793,
0.38134739621457003
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__9835",
"BB_training__3819",
"RR_validation__3271",
"CA-9_validation__6447"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1097307947761745776226536 | 10973079477617457762265366045015093917342152739849994010569537326598913789199368906346203870950915263485678301047442645797854173715810904865986078875829651 | 2025-04-16T18:14:37 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -510.16481 | [
[
-0.60557974,
1.19770932,
1.53430458
],
[
-0.64826001,
-0.14178143,
0.1807417
],
[
-0.33336027,
-0.39116606,
-0.06640108
],
[
2.67786155,
0.91055243,
-2.07123494
],
[
-0.68803741,
-1.91010735,
1.91486818
],
[
-0.16317154,
2.540... | [
[
1.4803375513704048e-22,
-5.837421506310936e-25,
-4.217875822294335e-26
],
[
-5.837273930638807e-25,
1.8037633639172567e-23,
-3.973409934033812e-25
],
[
-4.217586605933753e-26,
-3.9733634280705647e-25,
5.410814372544861e-22
]
] | null | null | null | null | null | null | 5.729519 | 2.775125 | null | CO_1498872495587385597059134 | 1498872495587385597059134143016106421050647754525251408441414816240556390300867857366311030242344476885176721798367887668414127627680741743664830423901693 | 8310457555500348199269769203984858927526483016631011964203050285981908224878784158788011416738085681332713993534045770193787579175694214281230478964666997 | [
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] | [
[
13.16926012,
8.79751309,
10.26505815
],
[
12.01163781,
6.865447110000001,
8.76064927
],
[
10.999943329999999,
6.45995835,
7.81554243
],
[
11.723656960000001,
6.8287339099999995,
10.1945651
],
[
9.75890576,
6.09206016,
8.3168454
],
[
... | [
true,
true,
true
] | C59 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 59 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__306",
"CA-9_training__31341"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1097236215886631514250483 | 10972362158866315142504833417363402969343423682953588725398058024913667275852310074118397446436709962524611372929239301540310087462172102064152362379929604 | 2025-04-16T20:19:21 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -413.319799 | [
[
-2.63857971,
3.14326185,
0.97256431
],
[
1.26325096,
0.3585836,
-2.09020564
],
[
1.46352474,
1.07696416,
-2.09733187
],
[
2.97649048,
1.83650803,
0.89935278
],
[
0.81364887,
0.0986021,
-0.38646816
],
[
-0.80549695,
0.37753246,... | [
[
2.3336358322426285e-20,
-2.363783549754418e-21,
2.6637491149737166e-20
],
[
-2.3637876231952838e-21,
2.654084752845418e-19,
2.2767777167053796e-19
],
[
2.663751943063603e-20,
2.2767782056492823e-19,
5.579328793317012e-19
]
] | null | null | null | null | null | null | 5.410724 | 2.721412 | null | CO_1133863267674918280909383 | 11338632676749182809093834810818863520466521038002051772689974613917236124933984072249771379692199649184841181651158870608732311261219391217224446244256119 | 178171323318391386842329342381075194097802073355735508849884201838040364916955026080179052001677124876153367653439237510990962377346450831941853998646003 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.55519708233635,
2.8990140630007244,
6.857989365183786
],
[
3.431336220548251,
0.7476306524249666,
5.902064443946186
],
[
4.785713683303072,
6.457569563848784,
5.684792654061753
],
[
7.038639466540441,
4.857917249080842,
1.2767559037363012
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__11232",
"BB_training__14974",
"RR_validation__2791",
"CA-9_training__20558"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1096557543685081898563143 | 109655754368508189856314322219975928954863145890999006384632573666715347925096870773775957963540589220523194269833518056514530661113367798684301228160734 | 2025-04-16T16:23:19 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -396.621281 | [
[
1.98333915,
-0.02642408,
3.29828978
],
[
-0.96789708,
1.10794341,
-0.52137373
],
[
0.71694526,
-2.64951587,
-0.58966769
],
[
0.13375091,
-0.80456689,
-0.76679287
],
[
-0.91051614,
0.3491046,
0.94087116
],
[
-1.20039498,
-1.653... | [
[
2.7002226321382096e-21,
-7.570715832896865e-22,
-3.416357657514541e-24
],
[
-7.57075565872814e-22,
1.2513536462168711e-21,
-5.406655633995037e-21
],
[
-3.4164954243305314e-24,
-5.406664484659912e-21,
8.884717375069235e-20
]
] | null | null | null | null | null | null | 6.642956 | 2.651608 | null | CO_1225675793242759038452972 | 12256757932427590384529721804056854683187331305038584877688338826696865867177918445897662459647455428052129149682765864351938026256139655257797798296271377 | 8510054626198919302651926820355790512920716355260420026379267272417792368197769269447749591294342640122442958015766704432108433178943694169027319245293952 | [
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] | [
[
9.738039612378449,
7.979964646056369,
9.878716121273312
],
[
6.967370923952299,
9.81870460107452,
8.051599043598555
],
[
1.5089276601441806,
3.150323572311755,
9.670719197865632
],
[
5.580952189470564,
5.1775032614385745,
5.7633621382213205
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__12372",
"BB_training__6453",
"RR_validation__3302",
"CA-9_validation__775"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1039187895734841695915768 | 1039187895734841695915768539419643297989311487877205700927446020994075646384651961962367060312453153583990753219975958050923676033951432533519378757693130 | 2025-04-17T18:16:17 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -469.948017 | [
[
0.55944123,
1.02678596,
-1.17968525
],
[
0.5077299,
-1.33202161,
-1.60387809
],
[
-1.13159432,
0.92857824,
-2.59682428
],
[
1.9706931,
2.20865248,
2.85170046
],
[
-0.02318947,
-3.96542088,
1.13370785
],
[
2.90914892,
-1.049329... | [
[
-1.2212919053101438e-19,
-9.771229923051176e-22,
3.2396965408923525e-21
],
[
-9.771222030449592e-22,
-1.62330864513351e-20,
-6.730703096086126e-22
],
[
3.2396983667824938e-21,
-6.7306905126268475e-22,
-4.79094101359847e-21
]
] | null | null | null | null | null | null | 5.634706 | 2.892778 | null | CO_6767811085762290594466824 | 6767811085762290594466824606550004554623534249796129199781125563159259263077548088747610384227734677496365328486425357949682891468293049860518261984445037 | 6337583520166159711713800408066536608822091477765107911592108092971288944143216127029449353008490262800805978974462144954252216201133778019192570961788119 | [
[
-5e-8,
5.36233804,
5.36233804
],
[
5.36233804,
-5e-8,
5.36233804
],
[
5.36233804,
5.36233804,
-5e-8
]
] | [
[
5.696653223791459,
10.642615306064759,
5.6562904223776
],
[
3.086007414305639,
2.6052464029894993,
1.1267694637519112
],
[
4.838553490384682,
4.37355882552076,
1.1583153314462227
],
[
3.0593983140880048,
0.7197729907946604,
2.803053779384029
],
[
... | [
true,
true,
true
] | C53 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 53 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__19574",
"BB_training__16590",
"RR_validation__1969",
"CA-9_training__37323"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1038768084325201581256236 | 10387680843252015812562368516725365387782285900796211354874224524401991785565708638206018553653267121882215353095792177461528562639877864675402449453214754 | 2025-04-16T16:52:33 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -195.895952 | [
[
-0.99166738,
0.15988406,
1.03045527
],
[
-0.07949986,
-0.48462487,
-3.16860905
],
[
0.68258822,
0.22985447,
0.36480635
],
[
-0.6304248,
0.10083668,
-1.83651465
],
[
-1.35795886,
-0.61092153,
0.10155199
],
[
-0.24013159,
0.1605... | [
[
2.6372855876245745e-25,
1.4993460374223367e-27,
7.4039231172797845e-25
],
[
1.4993452653646636e-27,
7.302001209712425e-26,
7.09347261338899e-26
],
[
7.403877535905192e-25,
7.093508970642977e-26,
1.0125132698247943e-21
]
] | null | null | null | null | null | null | 6.336206 | 2.308744 | null | CO_2540894189836596474331916 | 2540894189836596474331916501072631205184434656505077127491120088217134459628669896833453319985051104645904900565869474362019387751359783663259670227229832 | 10270431431692451758630836672631376926419749482460242306356947847358219696051783925070628342083799975540115555652956300739412201173947323800489815353605586 | [
[
10.05563493,
0,
-3e-8
],
[
0,
10.05563493,
-3e-8
],
[
-9e-8,
-9e-8,
30.85571383
]
] | [
[
5.145398517582249,
4.940430589106436,
30.853086744434428
],
[
5.129178595820409,
4.766258664434793,
24.51294075465563
],
[
5.128873515422577,
4.451681205541096,
21.919022773976582
],
[
5.660738377655335,
4.38166805016569,
19.42467648806677
],
[
5... | [
true,
true,
true
] | C24 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__1700",
"BB_training__8098",
"RR_validation__309",
"CA-9_training__24059"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1096668862432787857941162 | 10966688624327878579411622184125193045635164303172162183008425288240671347617146737424468274206744210737420811591441879004571051307885372084011727522399852 | 2025-04-16T15:45:03 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -394.421923 | [
[
-0.4969447,
-1.10709536,
-0.66841568
],
[
-0.7973916,
1.03570076,
0.06273942
],
[
-2.09047438,
-1.11770559,
-1.91791928
],
[
1.57017418,
1.49146191,
-0.27372132
],
[
4.20714155,
-2.73607928,
-2.60497658
],
[
-1.35897968,
-0.43... | [
[
3.6701009335775715e-27,
-1.6817112430874613e-20,
-6.758876149644457e-24
],
[
-1.6817126647842582e-20,
8.301490344697147e-22,
-2.954805914298564e-21
],
[
-6.759056391410404e-24,
-2.9548102831833146e-21,
5.010636029654574e-20
]
] | null | null | null | null | null | null | 7.201949 | 2.655286 | null | CO_1244294365090296748283203 | 12442943650902967482832033491744439016712216719560699527391446408487378637130022146995226195470414741264371974295418518211605033719283623900694913354759923 | 359901320001754272899357776414622105239040717132002058729879661686674102201117127995242246857418717829483177616914450837900425115157857104191517260440360 | [
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] | [
[
9.672046362075038,
7.428073340327851,
0.19899710360101602
],
[
6.575449262291981,
8.73751734991981,
8.10936365600831
],
[
1.8431147813931652,
2.0755788222142226,
9.021399812413973
],
[
3.225328930979323,
3.3436982112776654,
5.349603110451446
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__13730",
"BB_training__10669",
"RR_validation__2065",
"CA-9_training__2143"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1039507646100225357200283 | 10395076461002253572002832663867277543159343696949247863969184503892419747737585776137462073236289802054690467047028419113840169947636857719476047902038284 | 2025-04-16T20:03:40 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -438.400217 | [
[
1.81135442,
1.69437348,
0.29953462
],
[
-1.29739313,
-1.10210616,
-0.54734575
],
[
-0.18930323,
-2.00632496,
-0.04243453
],
[
0.05184044,
1.34457714,
1.31244349
],
[
2.43163585,
-1.93330534,
0.62057656
],
[
0.26457604,
-1.2593... | [
[
7.066680351104191e-22,
2.1697504514347956e-23,
-2.4266122559725823e-23
],
[
2.1698000365801647e-23,
1.323899870135132e-21,
6.530751546479887e-24
],
[
-2.4265184984536315e-23,
6.5306286152345385e-24,
1.2181829816180057e-23
]
] | null | null | null | null | null | null | 7.142621 | 2.816538 | null | CO_1131545983435322013243472 | 1131545983435322013243472762142531232871037726854546729805666883825556850347584772241636807982974141995455144048517680233552856468236722666987690565233316 | 6394364270115805001771427429832015403111804989312853742718779946052313904846145226610438389694725413467565420072637671751330653825253312355797130545301420 | [
[
6.26941555,
-10.64660753,
-4e-8
],
[
6.08588066,
10.5417077,
2.9e-7
],
[
3.1e-7,
2.4e-7,
15.06497686
]
] | [
[
0.8388036819154334,
-0.8217948391625735,
7.292907094140637
],
[
3.2668014002742995,
2.0442918448243566,
7.684155183275897
],
[
4.467174618656568,
4.10755068274712,
7.309689177958289
],
[
5.778889930006598,
6.101611164047583,
6.917472563533713
],
[
... | [
true,
true,
true
] | C49 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 49 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__259",
"CA-9_training__23947"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5397491620416352658060691 | 5397491620416352658060691627515257908139123511670587072090423322825126082852758749433353145366030602010373323029088660939872335914843365823810550183374108 | 2025-04-16T21:12:44 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -193.482061 | [
[
-0.09120081,
-1.00018885,
5.12023889
],
[
-0.31559305,
0.9321705,
2.64723112
],
[
1.45790369,
0.60692109,
-2.09104278
],
[
-1.22980356,
-0.22937252,
3.33663482
],
[
0.65425087,
-1.26771856,
-7.86290507
],
[
-0.09131231,
0.4919... | [
[
9.136819252572953e-25,
1.7466879950528216e-26,
-9.869714951026593e-31
],
[
1.746688788568513e-26,
9.525732119666133e-25,
7.839749236441135e-24
],
[
-9.865100241535845e-31,
7.839736560517438e-24,
5.911091496017634e-21
]
] | null | null | null | null | null | null | 8.158006 | 3.395135 | null | CO_1090767015772084045585693 | 10907670157720840455856932922588508450506873498861776501225889331174677748753329128479863371198557164921607513615317967286609974533501288397096930050136993 | 6921885821804913601321968238194933422883233787683557474404074188463803719293007323694212731708702354194990432571388599438654576282787455738733652031713073 | [
[
10.05563493,
0,
-3e-8
],
[
0,
10.05563493,
-3e-8
],
[
-2.1e-7,
-2.1e-7,
30.80062512
]
] | [
[
4.7269346659804565,
4.827113627301534,
0.17816249142806012
],
[
4.68574677628831,
4.603203387507466,
1.5009566312413432
],
[
4.5429292993762225,
4.754933758950652,
2.8243168857268466
],
[
4.759302521513163,
5.146168338582985,
4.084088323847209
],
[
... | [
true,
true,
true
] | C24 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__5139",
"BB_training__4304",
"RR_validation__489",
"CA-9_training__39130"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5398209527057006954504318 | 5398209527057006954504318838681786403118881401743196600801618140208240137507879748480847778601676428517606942339209040481752099168702944636391662393424067 | 2025-04-17T18:06:06 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -194.828336 | [
[
-1.16718835,
0.36835723,
-1.33050946
],
[
0.40490341,
0.07833994,
-5.21686518
],
[
-1.05900511,
-0.42069239,
3.79879414
],
[
0.50383867,
0.64717808,
0.73811216
],
[
1.01327598,
-0.31296596,
-1.41400052
],
[
-0.148302,
0.224810... | [
[
3.9494732650926904e-24,
8.260758056183547e-31,
2.5689799605014565e-24
],
[
8.260628338384593e-31,
1.446351716913802e-25,
-6.318144555701766e-28
],
[
2.568971171847906e-24,
-6.318101160609947e-28,
6.339071435393501e-21
]
] | null | null | null | null | null | null | 6.303214 | 2.924081 | null | CO_2782215425386524277454125 | 2782215425386524277454125260973783924346049459401995292728548542600498517611373566077069929197443090942329821966961621842984012266519507055467182253031242 | 9520902011039186999528096172663012805074076859248345761811859929463471057451089177588862832421025346496399282580410048325614152540262252955544366750006630 | [
[
10.05563493,
0,
-3e-8
],
[
0,
10.05563493,
-3e-8
],
[
-2.1e-7,
-2.1e-7,
30.80062512
]
] | [
[
5.90020965840555,
5.023268294576926,
29.670306826819626
],
[
5.828845520690281,
5.004525294450348,
0.2482009530904485
],
[
5.970363490603218,
5.025739256962353,
1.4618068755769424
],
[
5.741960996375636,
4.933403078444827,
2.7970512442422297
],
[
... | [
true,
true,
true
] | C24 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__426",
"CA-9_validation__5520"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5398422546451907962615315 | 5398422546451907962615315754903019327204772657573105587081975009759517952523715376779463961430096690735002662359618447589633594964283367784455512585202099 | 2025-04-16T15:43:58 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -388.437423 | [
[
0.30628522,
0.74189503,
-1.66000295
],
[
0.02704556,
1.4926954,
0.11887067
],
[
-1.09543894,
0.93584293,
-3.94409444
],
[
1.11883826,
1.67200684,
-0.11003661
],
[
-1.13834528,
3.266457,
1.99961701
],
[
-1.89879796,
-0.62516756... | [
[
-9.787954053003178e-21,
-1.2976787579870706e-21,
5.053896958528465e-21
],
[
-1.2976750557842515e-21,
-2.7358234515052223e-19,
-1.593811291244914e-20
],
[
5.0538923416583125e-21,
-1.5938125827101377e-20,
7.678885807474543e-20
]
] | null | null | null | null | null | null | 7.200459 | 3.254901 | null | CO_1661229453185325297243843 | 1661229453185325297243843862075416415023020113722506522048684687412647521117586116392401762330062324148813085359093603782089419976712769513213346201520985 | 12279028683851288010291415350305454986681275506458318343804211883042519565217771935796998083621900587743786990064419405201762259370578108726396137605529643 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.359124739264969,
3.7126903749730795,
5.124419301582544
],
[
2.9103412102428914,
1.4964716822879043,
4.023104927268075
],
[
5.043706538183494,
7.030137246986149,
3.9878506226855532
],
[
6.80720291433144,
6.299015511617232,
7.1669749996700665
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__11830",
"BB_training__7793",
"RR_validation__2505",
"CA-9_training__25720"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5400518671557097015257240 | 5400518671557097015257240715288516423253488348997497042877912026999624145725991660607432870466624315469627304979304529725447296175125183354576235793019865 | 2025-04-16T19:02:01 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -520.887314 | [
[
-0.63769061,
1.41870672,
-0.32358662
],
[
-0.68176864,
0.89548907,
-2.51501284
],
[
1.04873465,
0.43308733,
1.19650083
],
[
2.63717888,
-2.11351212,
0.97406277
],
[
-0.02734327,
1.13220677,
1.63460967
],
[
2.616177,
-1.5761458... | [
[
5.982540270749701e-22,
-3.294344385453262e-22,
6.120564608433628e-23
],
[
-3.294350176566278e-22,
3.2044817477119205e-21,
-4.941284171516134e-22
],
[
6.12055911647388e-23,
-4.94128251388618e-22,
-2.353818597526013e-22
]
] | null | null | null | null | null | null | 6.293329 | 2.863415 | null | CO_6346626831214604130263032 | 6346626831214604130263032508470322048643845324771438053613432714970874665696280888858304750385011681305095936007852948277110443585132537696118061904425103 | 11684529166073337234652506692585438888212057654519982886948211804721560752431666981893644750910969017131283106770436456373782641058930319427656602460730387 | [
[
16.43690953,
0.12594176,
0.00000423
],
[
0.13026125,
17.20214491,
-2e-7
],
[
0.00000154,
-1.1e-7,
7.3561753
]
] | [
[
11.49250215599207,
10.33322136069083,
6.034634752400658
],
[
4.825684709178093,
9.499902276877796,
2.14663678802171
],
[
4.729318465353328,
9.563094681473725,
4.500055113142787
],
[
5.140492834312908,
8.126973554390881,
6.934251235322718
],
[
5.2... | [
true,
true,
true
] | C59 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 59 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__3135",
"CA-9_training__17979"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5410995631468491464003983 | 5410995631468491464003983985589948958157129430744593703612530881855034169314805658664734289242233580933437882762129399770337891166990006216419156419885275 | 2025-04-16T21:22:14 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -195.275465 | [
[
-0.29952968,
-0.71076264,
-3.63538546
],
[
0.33416799,
-0.22774598,
0.46730292
],
[
-0.67226478,
0.52901439,
2.03610375
],
[
0.0637382,
-0.7301971,
-2.11575495
],
[
1.38912773,
1.02968126,
2.49328113
],
[
-2.08910433,
-0.30939... | [
[
2.8015805823130545e-24,
4.7069520344819334e-29,
3.245842799178798e-25
],
[
4.706875202968867e-29,
7.180109284522594e-25,
1.4840131077505447e-26
],
[
3.245838345488577e-25,
1.4840223614340665e-26,
7.807194142602622e-21
]
] | null | null | null | null | null | null | 5.507394 | 2.59315 | null | CO_1116262255582171431021646 | 1116262255582171431021646197017780594450387538227157783325148120877579188029424546239312222440771535099385883100524475831824539571823658583704008650322072 | 7130459919082759243617890611680267408471680566432261290934123189414602698108698796044769745828052481904001713040780552869805380651249869227656305182260462 | [
[
10.05563493,
0,
-3e-8
],
[
0,
10.05563493,
-3e-8
],
[
-2.1e-7,
-2.1e-7,
30.80062512
]
] | [
[
4.945000756620749,
4.75503100875573,
30.58849810579695
],
[
5.028268352194066,
4.864533554748718,
1.096530869339158
],
[
5.179667692711296,
4.909018569112408,
2.3354182528314924
],
[
5.090450570857518,
5.071778161799652,
3.6968927406789236
],
[
4... | [
true,
true,
true
] | C24 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__2911",
"CA-9_training__11399"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5411977292418874774288131 | 5411977292418874774288131853918902476397859911912151808141487176132101003048989112411060790278582959960902004405689832146024055623339817585784456760064060 | 2025-04-16T16:47:26 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -397.815344 | [
[
0.30401464,
3.97173237,
-0.03359384
],
[
3.99384497,
-1.05930749,
0.35204221
],
[
-1.21811899,
-0.81224733,
-0.37094058
],
[
-0.43487397,
-0.01988781,
1.21779218
],
[
0.97682988,
0.38689004,
-1.46067915
],
[
-1.01293554,
-1.05... | [
[
3.59201750217126e-21,
-6.880253497055596e-23,
2.3588661488435185e-22
],
[
-6.880038661168195e-23,
-6.96717682854326e-23,
-4.497654941318555e-21
],
[
2.3588635838351107e-22,
-4.497692703075098e-21,
2.205933336718795e-21
]
] | null | null | null | null | null | null | 4.99587 | 2.469402 | null | CO_2089038324610232446940889 | 2089038324610232446940889343197175334360526191063967160837528450119971587675833138535051078656594192051776678019618490756352340527622355069744991042889824 | 7525284794708256433209169839573067031233753977069103875671066296461423827156630214106751046437960473101190852682241095116992922066127622482428054110973347 | [
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] | [
[
9.940231041579233,
7.124677247974252,
9.74473887435238
],
[
6.641229710746096,
8.689688186104814,
8.01663260264327
],
[
1.7522866561142847,
2.272252789006949,
9.314549245956588
],
[
3.5318347277278312,
4.121455301801495,
6.136258315484953
],
[
0.... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__2280",
"CA-9_training__6126"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5403127681582504206361009 | 5403127681582504206361009826681569595781853226444554660812993441468467385715388519477504059457223000799275253759616797262548684975567238440645443975815388 | 2025-04-16T18:22:24 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -390.892031 | [
[
0.67266825,
0.99092182,
-2.00038272
],
[
2.1089382,
-2.58969919,
1.15138103
],
[
0.09699588,
0.23401475,
-2.37576669
],
[
-4.50217997,
-0.86083658,
2.62718973
],
[
-1.84092984,
-2.25038752,
-0.70273278
],
[
2.01127554,
-0.5454... | [
[
-1.4867703015837024e-15,
3.0170388985868555e-20,
4.513182868765916e-18
],
[
3.017042562675822e-20,
-1.5368882549276415e-15,
-6.306878505142362e-18
],
[
4.513202140712852e-18,
-6.30685324663509e-18,
-1.5597784087000793e-15
]
] | null | null | null | null | null | null | 9.42263 | 3.409509 | null | CO_2060506423628329838589541 | 2060506423628329838589541416977757345342701900687398409805069528002648806472854761420828013783081223861544694940609674825660459642086465696048040944135777 | 4477892115990425552562485521183444878186684297568215978301712855396246943843780168416223888131299804676055607778255828971084050409672005057680649399141867 | [
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] | [
[
1.6247990159138825,
4.054060970223066,
5.398674110178465
],
[
5.615878670535553,
4.668472955037791,
5.8639863361456666
],
[
5.8112732022806535,
3.3175879724943647,
0.389298012404895
],
[
4.170089176977279,
1.5562627152594588,
0.331872940605492
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__2670",
"BB_training__5453",
"RR_validation__1998",
"CA-9_training__39418"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5403698732070192187575516 | 540369873207019218757551679788948134122290389809109122864046863438628250220866952261745617271140191414515323505098658595503523086636340982365310747751260 | 2025-04-16T18:04:50 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -484.249022 | [
[
-1.08491842,
1.12827403,
-2.60783573
],
[
-2.63521738,
-1.01897419,
-1.09513014
],
[
-0.85026722,
2.58868117,
2.2556886
],
[
2.1529012,
-0.23501093,
0.73056529
],
[
-0.66726838,
5.19351707,
-1.03081226
],
[
2.05227797,
-2.9222... | [
[
5.2761956387691536e-21,
-6.391049386455952e-24,
2.8796427468042914e-23
],
[
-6.391237743670264e-24,
7.29917588399189e-21,
-5.0394636699450787e-23
],
[
2.87990734032179e-23,
-5.039325247081209e-23,
8.714837902600286e-22
]
] | null | null | null | null | null | null | 7.465284 | 2.975423 | null | CO_2038196085760464053137529 | 2038196085760464053137529688503285090768279519302613116461936508844849454103793873330208636327156841247497400379287180559109824771126476799732453756331341 | 4434945828779044904951451988311584460801672287351324290844828849708663047572287710889999341923994065550954800551937081170997088573251411952316046444495070 | [
[
16.78857811,
-0.22609291,
-0.23294076
],
[
-0.23215881,
17.71833972,
-0.00339559
],
[
-0.08818828,
-0.00048161,
6.46264365
]
] | [
[
11.402223141236217,
10.230999811456638,
6.294223482276096
],
[
5.044593952392783,
7.155277270870296,
4.899951162993891
],
[
4.4716024410007655,
8.98502803941648,
1.5898518749061936
],
[
4.447772634469252,
7.895196427183991,
2.521575556801246
],
[
... | [
true,
true,
true
] | C55 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 55 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__3259",
"CA-9_training__918"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5406414522790200648716114 | 5406414522790200648716114969515794643770181233431230437460408134136589704101223583658733724596952718662235583207966935747859313557113136526114767690751188 | 2025-04-16T19:56:37 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -193.376057 | [
[
-0.05771725,
-0.99209067,
-0.91337178
],
[
0.53221951,
-0.0840639,
-0.02214888
],
[
1.34973439,
0.80518935,
8.88466657
],
[
1.58328732,
0.67731078,
-0.06595512
],
[
1.40250382,
-0.2107138,
5.09295549
],
[
-0.26231984,
0.670199... | [
[
5.363551936431362e-24,
-1.0568615251056212e-26,
4.597760581831552e-24
],
[
-1.0568582610464811e-26,
1.0556896100085426e-24,
4.585968349074743e-25
],
[
4.597736789797348e-24,
4.58597045198426e-25,
1.0188000099690173e-20
]
] | null | null | null | null | null | null | 10.228084 | 3.932098 | null | CO_1178578446635634231505181 | 11785784466356342315051811978515642830769556858828379273742927063620473414477451630912736234186641247757433646515032902898491916801321765953703409772321276 | 5389519816445489241543908312170929778332516865033031783900559278818226031016554404958759154826145293296170081215433475686478789942376051955368168246580593 | [
[
10.05563493,
0,
-3e-8
],
[
0,
10.05563493,
-3e-8
],
[
-9e-8,
-9e-8,
30.85571383
]
] | [
[
4.957839393665641,
4.678010682051855,
0.9768730491247507
],
[
5.003720067374513,
5.030568411524914,
25.39741855694978
],
[
4.735558715560056,
4.761167702705334,
22.75659865768492
],
[
4.4192216205915775,
4.140930013333191,
20.340402802264386
],
[
... | [
true,
true,
true
] | C24 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__16745",
"BB_training__15507",
"RR_validation__396",
"CA-9_training__29541"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5409040144711908848680341 | 5409040144711908848680341474759044125971286301246365756027774098425904196113421129369732081056500398915052980616230195110593688350385655982510320632375430 | 2025-04-16T21:23:51 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -456.703661 | [
[
1.38977979,
3.94501076,
-0.04780032
],
[
1.11816953,
1.89227453,
0.46161306
],
[
0.50429095,
-1.35087458,
-0.49934158
],
[
1.78168784,
-1.11700116,
1.13557422
],
[
-2.45596682,
-0.88040003,
-1.88152896
],
[
-0.58873302,
-1.814... | [
[
-1.675422509403174e-23,
1.254794066407633e-25,
2.7588974398378154e-24
],
[
1.2547942141245455e-25,
-2.0469544610020424e-23,
-4.897161575366895e-28
],
[
2.7589054971618932e-24,
-4.897273256890474e-28,
6.414546430903454e-24
]
] | null | null | null | null | null | null | 6.546015 | 2.763095 | null | CO_4555605409971587135542197 | 4555605409971587135542197918957905804655823506394291042855275785181960233843609257612173255463119910686212681699931508636055667272525098937455218153534943 | 10834425680343558264651160389793731245778308996006327775797118548133802906080651968832546738791397783270297919440234263971191751665437021530742110932823265 | [
[
6.16985467,
-10.68650172,
0
],
[
6.16985467,
10.68650172,
0
],
[
0,
0,
14.9987994
]
] | [
[
0.6440071476083722,
-0.6895229063141989,
7.105370140650443
],
[
4.299665968213957,
4.40065374649833,
7.159175933690039
],
[
5.5375530323700985,
6.574258487871548,
7.177833990179658
],
[
6.765327149435191,
8.636909449621676,
6.947962690551246
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__9551",
"BB_training__4765",
"RR_validation__3735",
"CA-9_training__24664"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1098528797453190662645102 | 10985287974531906626451022969832816857048311186435459762065310135610453382009217329573001851571350097946824761803726340948953599882880721426808696042638234 | 2025-04-16T21:12:08 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -534.547116 | [
[
-0.46588094,
0.11277654,
-0.79065107
],
[
0.13165891,
2.87828753,
-2.04459575
],
[
0.16764072,
3.38995824,
-3.37493929
],
[
0.86990814,
-1.227211,
0.12170401
],
[
-0.65411405,
1.69137936,
-3.39634345
],
[
0.11489064,
-3.125817... | [
[
6.795176048062512e-22,
3.368434334074249e-25,
-2.8625941187535713e-26
],
[
3.3684254891265106e-25,
-5.6491368334808e-24,
-2.260323122688926e-23
],
[
-2.8625993581221807e-26,
-2.2603233347079243e-23,
-1.033106529055499e-22
]
] | null | null | null | null | null | null | 6.39068 | 3.433612 | null | CO_5782369761657129884786108 | 5782369761657129884786108903454582912760436376611136074316975061148985089189826359840339100329324938980939357430971716704775640114896593550519356058124733 | 4624151604223496590432043423275428125309709235609262572085853703539172847517814094646353614550146069949938518621943359531943522114418942737253433896848563 | [
[
16.96531538,
6.7e-7,
1e-8
],
[
6.7e-7,
16.96532004,
-3e-8
],
[
0,
-1e-8,
7.41033976
]
] | [
[
11.84721309645145,
8.544863485034547,
7.010081661660033
],
[
4.838903911680981,
8.46114512368643,
5.813313416711856
],
[
4.98963050116599,
6.980425575544334,
0.8183562675824474
],
[
4.998327605687354,
7.11323518747325,
3.251678048317297
],
[
5.05... | [
true,
true,
true
] | C60 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__2029",
"CA-9_training__37769"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1098763872918316605405539 | 10987638729183166054055392789038857205281899687439791793306076201840154851253689681573685005289934897622832539140372051566654230528330385309160653297317925 | 2025-04-16T16:07:38 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -398.248473 | [
[
-1.12052369,
-1.5115699,
-0.34389003
],
[
3.85047413,
-0.27389743,
2.9793238
],
[
-1.46991255,
-0.79042941,
2.6424768
],
[
-1.53140341,
0.91123063,
-1.06036939
],
[
-0.96004171,
0.61866981,
1.03867212
],
[
-0.90985393,
-1.5775... | [
[
1.2752778434126048e-20,
-3.2665285580056173e-21,
2.972267238074989e-22
],
[
-3.2665269231602556e-21,
3.3236442493116944e-20,
1.9477756435112056e-23
],
[
2.9722407663800068e-22,
1.9477473352402242e-23,
6.323124368796688e-20
]
] | null | null | null | null | null | null | 6.464647 | 2.514743 | null | CO_1218441404330746074536774 | 1218441404330746074536774831855070529795933244651082844496326426120611411646359306791221961761020507031795940929507676051557299811164882754836538101646333 | 11359910211142555726060007706264280887911036994472316773422221208451434825696896268999083096563321473832417665739687347565716965727127189670096814289078584 | [
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] | [
[
9.841952453807714,
7.942206005061602,
9.822239409633163
],
[
6.831271153421851,
9.404727176664947,
7.742405549502754
],
[
1.8792857007968542,
2.4457344513426373,
9.284838810864947
],
[
4.894770428465463,
5.371168429877607,
6.04542009960195
],
[
0... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__14957",
"BB_training__8920",
"RR_validation__1892",
"CA-9_training__35029"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1098804923359961276451453 | 1098804923359961276451453201260940964645992978194900495963691254562491843453692880065838230293837584316033693905966486738778726767961473195398576142440283 | 2025-04-16T16:32:30 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -468.469763 | [
[
-0.02844753,
2.67129181,
-0.61273174
],
[
-0.68013132,
1.67434288,
-4.19666376
],
[
1.44777193,
-0.97495277,
-2.06402575
],
[
-0.32429652,
1.66319511,
-0.40764776
],
[
-3.14953803,
0.43869136,
-0.55757596
],
[
1.72044658,
0.94... | [
[
-1.2423126916825112e-19,
2.854939620531027e-23,
8.342720739076539e-22
],
[
2.854926573024082e-23,
-1.42945088934581e-20,
-1.9862014461200145e-21
],
[
8.342714027517998e-22,
-1.9861982938563233e-21,
-1.1223020172178717e-19
]
] | null | null | null | null | null | null | 7.813054 | 3.30621 | null | CO_2866930552486021479987308 | 286693055248602147998730806432548617359637150939953097193697588061191827206591596977819170339566211362635655727478545611553291620322525321331534192741168 | 8037460737286004069740240007624313206541215719738212949437448339231398046680622588099589914632880838496342507531583556704707297156671755248413080744295210 | [
[
-5e-8,
5.36233804,
5.36233804
],
[
5.36233804,
-5e-8,
5.36233804
],
[
5.36233804,
5.36233804,
-5e-8
]
] | [
[
5.365468411684632,
5.18030376728084,
0.2694559371456678
],
[
2.7012520970241334,
2.4843530285569595,
1.2950839811248165
],
[
4.412242144534971,
4.374821604407715,
1.177941008135335
],
[
2.682749510837908,
0.6963020915946633,
2.9894195348931523
],
[
... | [
true,
true,
true
] | C53 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 53 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__2105",
"CA-9_training__31377"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1039605019178407661336555 | 10396050191784076613365554524683418481291505654306003289329403083118813216125773835479772027137885522029839382240911659496097917716718913492153597523782487 | 2025-04-16T15:44:31 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -521.719608 | [
[
0.16903281,
-0.11287749,
-0.40266757
],
[
3.5401689,
1.56977488,
5.45155052
],
[
-1.95779691,
1.63159227,
0.229876
],
[
-1.43739442,
2.61785957,
-3.32725285
],
[
-1.42699517,
-0.41868201,
-1.43263172
],
[
-0.11489323,
-1.83887... | [
[
8.512737125754048e-23,
-2.392946876753918e-24,
1.4114910144606103e-22
],
[
-2.3929546265762576e-24,
4.459743704256285e-22,
-9.309805488317725e-23
],
[
1.411399938396414e-22,
-9.309418336403232e-23,
-2.9220116710112223e-21
]
] | null | null | null | null | null | null | 6.687032 | 2.855213 | null | CO_3694471517560193259269752 | 3694471517560193259269752979399341124489575890890620451722642001657439839208598909525592504020579663132891971508178488579083091508379208342218147252505341 | 13072771886970465769006414833276690865142626573301601091028265186988943107224472485132906369415136599561061975156047993663998407284469308298476676896549293 | [
[
16.43690953,
0.12594176,
0.00000423
],
[
0.13026125,
17.20214491,
-2e-7
],
[
0.00000154,
-1.1e-7,
7.3561753
]
] | [
[
10.962203330858356,
8.951597753116811,
6.511949337752587
],
[
4.225615048516977,
9.063404990920882,
2.501859429890852
],
[
4.542185241448632,
9.067334447838114,
5.023601276848224
],
[
4.682336148572814,
7.598664820119843,
0.1889232791115575
],
[
... | [
true,
true,
true
] | C59 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 59 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__385",
"CA-9_training__2019"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5427944925117454212763596 | 5427944925117454212763596315653640466912195804714633547704518126805487010261888350082007693762004213803013378562582477159210947726308896842275582108106944 | 2025-04-16T15:44:13 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -453.972039 | [
[
-1.85610343,
0.21409696,
-0.97590725
],
[
4.51951095,
0.32342882,
0.65042685
],
[
-6.22247444,
-1.7028418,
-0.89889589
],
[
0.19099914,
-0.01987293,
0.48305103
],
[
0.94044277,
3.73413041,
1.69086285
],
[
0.63202008,
-0.506971... | [
[
-5.617959326574814e-24,
-3.157759105833778e-23,
-1.31790132895701e-26
],
[
-3.1577593707938434e-23,
-2.4002690164777285e-23,
3.9542200162596853e-25
],
[
-1.317898698324421e-26,
3.95422382636669e-25,
6.353197703917937e-23
]
] | null | null | null | null | null | null | 6.754615 | 3.357488 | null | CO_2227023950552476121998631 | 2227023950552476121998631416343370175029042261385695505850230511989495499897629699927295698272870848115141424871516660281402820733641304727151188824268927 | 2614828034319634728396788424586875058304370608628153663667163028673757560929238380528486140619279856947386543690008463879160287049035735963825976574640120 | [
[
6.16985467,
-10.68650172,
0
],
[
6.16985467,
10.68650172,
0
],
[
0,
0,
14.9987994
]
] | [
[
0.46270047695976585,
-0.7372474337504953,
7.430025903123173
],
[
4.086883228679424,
4.259149075163052,
7.19299747639707
],
[
5.641175433060016,
6.378948242161226,
7.345938134046953
],
[
6.691861024018741,
8.527729415554074,
7.3350938520927595
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__17361",
"BB_training__11916",
"RR_validation__2093",
"CA-9_training__33943"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5425307485421268031525636 | 5425307485421268031525636131195729832826239542986646649860635100717877887501497937512206760501628110234900800358905770881378433882914707744981871857229019 | 2025-04-16T15:42:26 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -553.994307 | [
[
1.88559364,
0.36439261,
3.9943282
],
[
-2.3201048,
0.30510397,
1.00320855
],
[
-0.6759708,
-1.8391614,
1.35164595
],
[
-2.10273078,
-2.83598939,
-0.80565008
],
[
-0.60101498,
3.18996537,
4.03518925
],
[
-1.28844121,
2.88731655... | [
[
1.117995017181061e-22,
-4.733762416824012e-23,
1.0771292718203031e-26
],
[
-4.733827355029447e-23,
-2.5259621044488697e-22,
-1.9900781701679857e-22
],
[
1.0823572018840209e-26,
-1.9902179639296693e-22,
-2.1097502950862683e-22
]
] | null | null | null | null | null | null | 7.232781 | 3.097355 | null | CO_7422232779809884149650626 | 7422232779809884149650626659878536692314353670059856845015510745386302474024170308799252552712061307793604963427747109086145632784587478570580842611320299 | 11236111241734162959418861301903625839216796638189274015161851124294896226914896625303251750846347296027083524413390774178202899333174481146788438843407892 | [
[
15.89098734,
-0.14601401,
0.24820595
],
[
-0.12007832,
16.77137838,
0.09994077
],
[
0.13687204,
0.05678942,
8.46736428
]
] | [
[
11.433974804630148,
7.850066334643243,
3.7869998861130814
],
[
5.838502118846081,
7.781282049270669,
0.2736673597626796
],
[
5.905953931231666,
10.208898926988054,
1.6780017962296323
],
[
5.961080008668665,
10.229426045426457,
5.8257551384586215
],
[... | [
true,
true,
true
] | C63 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 63 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__1111",
"CA-9_training__4214"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1099338583306037249230948 | 10993385833060372492309481496889906082289587456446911031177813128946377933546622601353827583472728247946645917591988818078259322626965146740565213244310191 | 2025-04-16T18:21:24 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -510.295875 | [
[
0.58234408,
3.20063699,
-0.79313353
],
[
-5.37516269,
-2.10149982,
2.62515357
],
[
-1.09516509,
-1.48948601,
-0.43223376
],
[
-2.61321373,
-0.78689686,
-0.57840532
],
[
-0.4547306,
-0.09870124,
-1.24607612
],
[
0.18478337,
-0.... | [
[
8.013083538685289e-23,
-5.516988506984421e-24,
6.337221893233159e-23
],
[
-5.517417637856672e-24,
-2.854229855361145e-23,
1.4762716541460654e-24
],
[
6.337209386933715e-23,
1.476272571085724e-24,
-1.9137196197054574e-22
]
] | null | null | null | null | null | null | 6.340355 | 2.983187 | null | CO_1272283283689819144210905 | 1272283283689819144210905605536751320017699688374774587395440542102831196731951776355563452758006970981077814482797045107072093629498294726796243688295261 | 2524944538364353906372138880169643561475199923628734030815416555435916593604312161438504976634220219354993024850120660956941702057243830151907311837900018 | [
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] | [
[
10.73449462,
9.10589921,
11.50849391
],
[
10.747788620000001,
6.6461602,
10.55112276
],
[
10.14602959,
5.835950230000001,
9.523634090000002
],
[
9.73416583,
7.12880822,
11.47442064
],
[
8.75846613,
5.51197817,
9.431014690000001
],
[
... | [
true,
true,
true
] | C59 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 59 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__9530",
"BB_validation__1185",
"RR_validation__3376",
"CA-9_training__33549"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1099684248517466510194051 | 10996842485174665101940515156620620492357882251279531966259436178083549063905707974863752939499490826686566731959968920083256229862044468556899130705086879 | 2025-04-16T16:09:45 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -404.536553 | [
[
-0.53287562,
1.56568113,
0.7036065
],
[
2.37745758,
0.05535022,
0.62829822
],
[
0.14621014,
0.75092532,
2.20139826
],
[
-3.90582347,
-0.3437053,
-2.09788111
],
[
1.51313149,
3.61324559,
-0.76863615
],
[
2.76295025,
0.68136062,... | [
[
5.287173774052497e-19,
-1.5023845979409173e-19,
-3.754468365054192e-20
],
[
-1.5023844388766335e-19,
3.555954902158417e-20,
-5.401408550132977e-22
],
[
-3.754469412448414e-20,
-5.401392113274653e-22,
2.3082386437857653e-19
]
] | null | null | null | null | null | null | 6.391703 | 2.990691 | null | CO_1082334216179474204277548 | 10823342161794742042775481755854352175822466438033949245224731352314607871581337278217794732263967539849157051026339458195585727997030140118832301869174517 | 9366180042250064771996698795715849742591807603562272904338347973460313820717831536210961066474619247207451907589851468680871658475269367662914364163020331 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.353050887023336,
2.9933788593929824,
5.5477219290958155
],
[
3.158502206622486,
0.6916154883989833,
4.674155881401058
],
[
4.790704507829308,
6.111390277230162,
4.345060964476546
],
[
7.0887849660804765,
5.262469651998476,
7.257771069870246
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__3643",
"CA-9_training__21099"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1099763477181785074412002 | 10997634771817850744120026970276468073420201180353824364373955500491751299430453859985386842286218443059058789920008477962308121606291122309872786458220244 | 2025-04-16T20:26:29 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -407.341262 | [
[
2.16150088,
-2.6435301,
1.84954753
],
[
-0.26431335,
0.41847747,
1.61484016
],
[
0.98089365,
-1.77561525,
0.1999342
],
[
0.99947448,
-0.64538771,
-1.02942494
],
[
2.25212672,
0.46651176,
-1.22770072
],
[
2.68532302,
-2.2674515... | [
[
-1.0430320554406636e-19,
-1.2311005716032807e-19,
3.304105821101665e-20
],
[
-1.2311006007735817e-19,
5.751835187025034e-20,
1.217515548986164e-19
],
[
3.3041108397904085e-20,
1.2175157053448513e-19,
8.192021607187009e-19
]
] | null | null | null | null | null | null | 9.233989 | 3.233907 | null | CO_1152346129795903274445570 | 11523461297959032744455709326654263304709862984314167146462849731526031138183294053510060641131563264205906813538164456011875614636026332827012309847544036 | 1396261108432103256969293623445178780181238326035864247351303504640541199318861358579865444703191065800976347470544326517101629293988172750897973131907685 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.3090299893030455,
2.640600303806836,
6.110468379425272
],
[
3.1392106267615834,
0.24435668113037443,
5.07394036145507
],
[
4.5167653425439385,
6.293288104542429,
4.678036321017447
],
[
6.976432219615067,
4.587851624641085,
0.601576379874831
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__17547",
"BB_training__3456",
"RR_validation__3721",
"CA-9_training__15600"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1099936225002529470086804 | 10999362250025294700868049298707969706114056843703604223251316420666955834681985536171400612606936052075363500000431455895175538490932802901534816422050866 | 2025-04-16T20:34:36 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -568.24129 | [
[
0.66852256,
-0.90929754,
0.25572788
],
[
0.06924608,
-1.14776209,
0.45972444
],
[
0.30807326,
0.65261286,
-1.60864879
],
[
2.54223668,
-0.42719819,
-10.31666884
],
[
-0.8632359,
-1.62685345,
1.73180159
],
[
-0.60620675,
3.2738... | [
[
-3.8760304872691964e-23,
1.837398446643757e-24,
6.090044658260404e-23
],
[
1.8373991097433778e-24,
7.421774341519905e-22,
-4.179416394648272e-23
],
[
6.090042514399044e-23,
-4.179416643072367e-23,
-1.264166465923474e-21
]
] | null | null | null | null | null | null | 10.633867 | 3.273615 | null | CO_3031178361229034235042527 | 3031178361229034235042527880726664998460816423963912338398651607299709748642231238662665138213468954826472049943158137045594877558113273608888673021767947 | 6206371881061666856799261115948668676174652718140704571732548524115399486483037381728193549110226003589521325497680158872920426184790419958489950606731057 | [
[
16.4969479,
0,
-3e-8
],
[
0,
16.4969479,
-3e-8
],
[
-2e-8,
-2e-8,
8.53824737
]
] | [
[
10.699572149755127,
10.554379376867125,
3.250811196033253
],
[
4.58641859941089,
9.252519109249182,
1.014177522713346
],
[
4.59659522651852,
9.254616686061745,
5.331508664636888
],
[
4.569171533347238,
7.981353055712243,
1.8435142270692941
],
[
4... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__2982",
"BB_validation__1459",
"RR_validation__3399",
"CA-9_validation__2706"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1040889215897287285974281 | 10408892158972872859742810099237470165736094683166875846975021973607019095857403826485966172173177985568246061196349325317638651830134880775007726882323723 | 2025-04-16T17:30:38 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -482.379378 | [
[
0.16641887,
5.01498612,
-0.80456106
],
[
3.65375226,
4.74902545,
1.23031934
],
[
-2.23534615,
2.11296463,
1.59111588
],
[
3.77619638,
-1.52052143,
0.41102486
],
[
1.64046921,
-0.53298041,
0.9990197
],
[
-0.79089795,
-1.2914446... | [
[
-2.263492176192865e-19,
-1.499598527046013e-22,
1.374784455593693e-23
],
[
-1.4996007062777243e-22,
-1.4346023091721261e-19,
-6.433529432323496e-23
],
[
1.3747814792208417e-23,
-6.43353208187797e-23,
-2.1897356092016434e-19
]
] | null | null | null | null | null | null | 7.483568 | 3.514059 | null | CO_6124736976000197627314729 | 6124736976000197627314729386808810225069137249507199927221688250024183125954886162058624429936453133332743877855451485796183986418651118283203735093467091 | 6830389926622495133380670272106534139118959922649746926578015054062511227890991039008810811285766516292859521664281648035072410366990020575325797396630439 | [
[
-4e-8,
5.36012377,
5.36012377
],
[
5.36012377,
-4e-8,
5.36012377
],
[
5.36012377,
5.36012377,
-4e-8
]
] | [
[
8.588892618362198,
4.53541010241628,
6.510360584507923
],
[
2.288767423379018,
3.676360362482291,
2.0123267028553165
],
[
6.015613025655736,
5.506304084661061,
3.771312677227402
],
[
2.3546385738551634,
2.0239404824758793,
3.770014535500333
],
[
... | [
true,
true,
true
] | C54 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 54 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__630",
"CA-9_training__24986"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1041068141037851656966916 | 10410681410378516569669165930513761232454583414597523382486931987392440892778723066531095458128143302450477030113088328295999990995672351860026920064463469 | 2025-04-16T19:02:16 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -414.236166 | [
[
-2.57915809,
1.08760125,
-1.68845497
],
[
3.92829853,
0.44740623,
-1.5400756
],
[
-1.14611536,
1.16520377,
-0.90359965
],
[
-2.21530796,
-1.68670538,
-1.3223242
],
[
-2.5062823,
-0.42321457,
-2.02107967
],
[
0.30507019,
-1.881... | [
[
1.1236076391722649e-20,
-7.167561926683242e-21,
9.272297387404677e-21
],
[
-7.16757501752914e-21,
2.6854672200187563e-19,
1.9284441383999004e-19
],
[
9.272286631453685e-21,
1.9284444177453752e-19,
2.146921565515458e-19
]
] | null | null | null | null | null | null | 7.296498 | 3.124875 | null | CO_7549418145598843018210878 | 7549418145598843018210878323653492236565446072742188104296291047466051768083897580377986018075909253726512303177281811844737523164289375175191430975277521 | 1857352802920912195829824402437848252252235624120260054709699783124854093149663230479911452120397530386125198412454794747822352457944980192639854906535566 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.693021279944819,
2.6280688056390993,
7.320228813541331
],
[
3.606069079689478,
0.39666790088442483,
5.967939140852309
],
[
5.000987367141776,
6.141574302478216,
5.774776493123494
],
[
6.9922242195840685,
4.428758437438308,
1.55869399549428
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_validation__24",
"BB_training__15259",
"RR_validation__875",
"CA-9_validation__2726"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1040912382188443073907732 | 1040912382188443073907732636203686582739708546596739998241752425207061711391229844537936108414762460695263644900350159628208519493722881480650512792699806 | 2025-04-16T18:07:48 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -364.769801 | [
[
1.74366849,
-1.91098689,
0.27959766
],
[
0.04828331,
-0.99160512,
1.16076108
],
[
-2.33919193,
-1.03431834,
3.33327454
],
[
-0.33145398,
-0.2563397,
-2.63582912
],
[
0.60498999,
-2.21872397,
-1.27642008
],
[
-1.97195319,
-0.20... | [
[
-2.7061479535792603e-15,
-9.27335976035087e-19,
3.522526894476981e-18
],
[
-9.27335556535332e-19,
-5.849392686888595e-16,
-1.7139263503620847e-22
],
[
3.522527217164824e-18,
-1.7139646479662393e-22,
-3.1346894656087357e-15
]
] | null | null | null | null | null | null | 8.546412 | 3.327474 | null | CO_9776377375570419857097847 | 9776377375570419857097847512820424854202241899473432662774713665469583166928695121688327777491957521767400791497529082567814067134272703649762544405696619 | 3052673674302458908953668671339429524663611092101259513543758618634252687469045267760684431265467805925710203944367959640938917108966505546781453892829300 | [
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] | [
[
1.3397176764220589,
4.770783189707436,
4.9197723045210235
],
[
4.9885393967979965,
5.554267503181471,
5.378984255383991
],
[
5.38230357640206,
4.323391961553047,
5.916405992689724
],
[
3.3897877990710623,
2.6160096359209826,
5.996571245648062
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__2479",
"BB_training__36",
"RR_validation__3660",
"CA-9_training__7777"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1099246091471744811191342 | 10992460914717448111913423775280247472468648691635310282219058133698100897524037585418881262372042674652351225197248699074838303248778613341298237342644384 | 2025-04-16T18:43:29 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -570.034163 | [
[
-0.09154427,
-3.86814666,
-2.74011355
],
[
0.69578078,
0.74950075,
5.71643451
],
[
1.02162344,
0.68336924,
1.44542416
],
[
-0.69365809,
1.56936079,
-0.84114159
],
[
-0.39802401,
1.70783863,
0.23127731
],
[
0.87661849,
-1.75670... | [
[
9.31590194291236e-23,
7.140510665615294e-22,
-1.3054796313706198e-22
],
[
7.140510971657587e-22,
5.6477779694619225e-21,
-1.1485153142345464e-23
],
[
-1.305478478690601e-22,
-1.148516274275722e-23,
-2.5300104298664824e-24
]
] | null | null | null | null | null | null | 7.91486 | 2.948981 | null | CO_2678676188678145392040768 | 267867618867814539204076826572422287175343539802499189278871296158866298895882111836520182116203765588542299323441594548665100205790346068695340293070338 | 8326366834790688035486325636945093100115350947803605195527927997445845655647512672317677494221188535431827229132267496292008098435114459496973317733188912 | [
[
16.4969479,
0,
-3e-8
],
[
0,
16.4969479,
-3e-8
],
[
-2e-8,
-2e-8,
8.53824737
]
] | [
[
10.6275110075521,
10.623958719760793,
2.9236433163738957
],
[
4.7131793330910785,
9.376165714074286,
0.7235111623956976
],
[
4.568998637724779,
9.362098921337473,
5.091662636035366
],
[
5.020896240423678,
8.190936551329356,
1.563753769370116
],
[
... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__2178",
"CA-9_training__35346"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1040060986747375844785147 | 10400609867473758447851471811247311777947951280853760927863478717547726131667686917475351125561844531097948640523508334062348502172810470089061804546079428 | 2025-04-16T21:57:13 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -617.662372 | [
[
0.09246198,
0.50274378,
0.0408799
],
[
-1.10664819,
-3.58660517,
0.02619622
],
[
-1.1526215,
-1.08904412,
0.50994876
],
[
-0.69685967,
0.94640806,
0.79617621
],
[
-0.40742053,
3.01736065,
-0.67470759
],
[
0.44950982,
1.7586504... | [
[
5.069071540381345e-21,
-2.965370524523605e-23,
-6.056331887159888e-23
],
[
-2.9653675884220146e-23,
5.444695898373964e-22,
2.083421910480399e-24
],
[
-6.056337386077138e-23,
2.0834216220631123e-24,
5.89298075668456e-23
]
] | null | null | null | null | null | null | 6.291946 | 2.67725 | null | CO_8186752395521039788349282 | 8186752395521039788349282331478801589014400755227733581906334067639029005763035606885633247162197139248003022103439415905751473887125324573395178575872516 | 7999661835577063514569059179780011607853391991505994542795210270900411614619460381986708241734945683417081531226450726391034119569109886783384182226064351 | [
[
14.62153329,
1e-8,
0
],
[
1e-8,
14.62149288,
0
],
[
0,
0,
14.99720869
]
] | [
[
0.7305419553048671,
0.4054281180196367,
7.76622233541288
],
[
14.051490446420638,
3.9144985431579284,
7.5510909760849145
],
[
9.197853176990307,
13.578006067661098,
7.070839861367652
],
[
9.233618028963335,
8.730038676534514,
6.787249543755749
],
[
... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__1042",
"BB_validation__1212",
"RR_validation__1575",
"CA-9_training__25856"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1099408156227928474973520 | 10994081562279284749735202988990992931980088014703299183791956983481349557938094888068447356986428264716548481830622383430586555473682091332861726125198601 | 2025-04-16T21:28:46 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -522.758384 | [
[
1.20562388,
3.94220244,
-2.55912261
],
[
1.16408574,
-0.41154179,
0.53840622
],
[
0.95057701,
-0.59104295,
-1.46007209
],
[
0.39449241,
-2.59076789,
-0.09434223
],
[
0.99355754,
-2.67560216,
1.00656583
],
[
-0.07570172,
-1.046... | [
[
9.619988028164152e-23,
-8.136914614662593e-22,
1.0954962234400718e-21
],
[
-8.136919905515958e-22,
4.951000837824695e-24,
1.4914462105419512e-26
],
[
1.0954937933601256e-21,
1.4916124456629288e-26,
-2.548690810630546e-22
]
] | null | null | null | null | null | null | 4.852175 | 2.541877 | null | CO_7283220945819882239029461 | 7283220945819882239029461664809099921709992280303983478930442040803011259415978522005351334845168209444098717165562027677333408322142671479371108854261348 | 12638921476272846366940707735364789427564324151159293977972604317537876181615523992553731445832461484757805187062139914343258173450004057064534275420729850 | [
[
16.43690953,
0.12594176,
0.00000423
],
[
0.13026125,
17.20214491,
-2e-7
],
[
0.00000154,
-1.1e-7,
7.3561753
]
] | [
[
10.97236188634117,
9.957839296412224,
6.730785169675024
],
[
4.790352455640056,
9.821682083428701,
2.6760518834874976
],
[
4.903696505673732,
9.71211862082716,
5.146919033345717
],
[
5.3938144599045135,
8.366021104331953,
0.2872256407576829
],
[
... | [
true,
true,
true
] | C59 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 59 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__30",
"CA-9_training__23831"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5433619084254491320961525 | 5433619084254491320961525912971008974108259449475016202479634285259934281410653661249297540970610612261987893125824217867890832249593676770365745159123422 | 2025-04-16T20:17:40 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -524.242043 | [
[
-0.54945769,
-2.93014138,
0.50954811
],
[
1.68641073,
-2.64606207,
1.22377276
],
[
-3.79939712,
1.6849657,
1.17401282
],
[
-0.08251854,
3.42558573,
1.66512633
],
[
2.10302834,
-0.17711682,
-0.4009511
],
[
-3.14376257,
0.086790... | [
[
7.979707329098821e-23,
3.366962752869357e-24,
-6.157847039051682e-23
],
[
3.3669634148482466e-24,
-4.0410061206117056e-24,
4.783648265977575e-25
],
[
-6.157847820235863e-23,
4.783649888163477e-25,
4.401277346545579e-22
]
] | null | null | null | null | null | null | 5.595483 | 2.862246 | null | CO_4351979828774689781698439 | 4351979828774689781698439447275532361811262790194841073287533792929429638900938604601516236697157021857699986602139743187646859236645285073255767478810438 | 11931499383932427300014933161151778595020288303723726177185800074746713975783695807058586874914194470581052266987171149445531033944603948906299305801582958 | [
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] | [
[
11.11780671,
8.75342461,
10.01218689
],
[
10.19924486,
6.21677522,
9.03225929
],
[
9.575549539999999,
5.28878279,
8.10333305
],
[
9.53734748,
6.68103366,
10.16039782
],
[
8.104806609999999,
5.32245265,
8.24941847
],
[
7.3956290000... | [
true,
true,
true
] | C60 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__10932",
"BB_training__13569",
"RR_validation__2042",
"CA-9_training__9686"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5438002017978855209552750 | 5438002017978855209552750880262494979364229832147044636525833491288732577587777508307606675293109582158548109556760260069438025455214753617712978630323608 | 2025-04-16T22:04:30 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -487.308609 | [
[
-0.1581954,
1.07964103,
1.37928427
],
[
0.98806235,
-4.56944396,
-2.31745455
],
[
-1.27067653,
-2.49082509,
2.9520566
],
[
0.21417368,
-0.14109596,
-1.43593957
],
[
-1.50295622,
1.20583443,
1.17733783
],
[
0.71998305,
0.673678... | [
[
4.422094379348109e-22,
-2.3290111350805065e-23,
7.355861078590965e-23
],
[
-2.3290122405773714e-23,
-2.3461553773128078e-23,
1.2247042911596362e-21
],
[
7.355865269028316e-23,
1.2247083254862427e-21,
-6.3598417938247744e-21
]
] | null | null | null | null | null | null | 6.568199 | 2.783747 | null | CO_1388814811403251559473605 | 1388814811403251559473605780143609927475483771594533283240155683998511429408808882792842755193398474950873406098136713327778099993859363703086890724661716 | 444737264404008177820972798572837912624747488228782863494144742575942494569798787254438111233776121964994225440538405463325853975439731916640066729521925 | [
[
16.78857811,
-0.22609291,
-0.23294076
],
[
-0.23215881,
17.71833972,
-0.00339559
],
[
-0.08818828,
-0.00048161,
6.46264365
]
] | [
[
11.559496087632011,
10.304899767187237,
0.129911339697789
],
[
5.091405505532575,
7.769464252819979,
5.1790901609233995
],
[
4.896416635779034,
9.620010386352233,
1.8282682820015896
],
[
4.895469279704594,
8.538221038689754,
2.8350861964036054
],
[
... | [
true,
true,
true
] | C55 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 55 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__654",
"CA-9_training__33232"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5443603072022211193951239 | 5443603072022211193951239957212080242106626792423829762851878774959228875436752156874495572554209635940665286224308480924760732163439278945097711385072822 | 2025-04-16T21:37:22 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -568.818183 | [
[
-0.71151366,
3.4508389,
0.52761736
],
[
-0.03998832,
0.35038864,
1.29736638
],
[
-0.55760953,
0.91131134,
0.11793704
],
[
0.20451677,
1.90417563,
-0.93903106
],
[
-1.3640997,
-0.54456122,
-0.24411115
],
[
-2.88391861,
-0.68890... | [
[
-1.7788638722497343e-24,
4.5325011347735124e-26,
7.952313150453427e-23
],
[
4.532509001548564e-26,
8.387361776474708e-23,
5.449714583739833e-22
],
[
7.952309880822407e-23,
5.44971312884113e-22,
-6.909788896497692e-24
]
] | null | null | null | null | null | null | 7.172173 | 3.06736 | null | CO_7926228208823367667239731 | 7926228208823367667239731717692732175862869802887221446848928677437165292441989751349255646482029339091095738782618306537979708912461723142866272973398449 | 4586270519507600073890689360152066708014327185869362946984525130532791306943057836518305711688942341801787589885420906235440773722632949115943477015416220 | [
[
16.4969479,
0,
-3e-8
],
[
0,
16.4969479,
-3e-8
],
[
-2e-8,
-2e-8,
8.53824737
]
] | [
[
10.467458608422135,
10.732772422718675,
3.103390500100314
],
[
4.290205507107551,
9.01919139252377,
0.8782749233478252
],
[
4.566510237967925,
8.952168077499024,
5.149559552994116
],
[
4.686730599208137,
7.751308561700781,
1.6466094355505958
],
[
... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__11096",
"BB_training__14191",
"RR_validation__1602",
"CA-9_training__19234"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5442509415535301942072846 | 5442509415535301942072846025852676971024523149792701639723339460879485249415983034905930740481214937742953585534120454731219583365075253576499066630956285 | 2025-04-16T21:22:14 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -643.813711 | [
[
3.16129292,
2.04515989,
-2.22139437
],
[
4.64098342,
0.72856927,
-0.57454117
],
[
-2.58235752,
-0.96823219,
-0.85529539
],
[
3.13369648,
-1.88945029,
-3.33519365
],
[
-0.71052244,
1.05822084,
-0.89601624
],
[
0.11906674,
-0.37... | [
[
-9.05861210847415e-20,
-1.6726880773533007e-21,
2.0611346506689583e-22
],
[
-1.672686715378921e-21,
-9.654428942204931e-20,
-2.827156292144444e-22
],
[
2.0611391645937458e-22,
-2.8271573711013455e-22,
-7.961696086822008e-20
]
] | null | null | null | null | null | null | 6.308571 | 3.095357 | null | CO_1266201881072048141924097 | 12662018810720481419240973830183508839033966597651548484545235625219145602449473355301667789055454125283150840745207082548286067905672567175221162554215811 | 5841276944743387425522480870897377621066476077556343980721191359281757039371219596297356861534769334237204551845636757378919875822131661346348267337950503 | [
[
3.76932627,
-6.52866449,
0
],
[
3.76932627,
6.52866449,
0
],
[
0,
0,
8.36421072
]
] | [
[
1.4335829224516863,
0.41377036842833026,
1.4358929203657633
],
[
5.189778178991201,
-3.201878257048921,
5.052469653733368
],
[
5.35509215974298,
-3.092612047251775,
0.8640939795250129
],
[
4.017807984837254,
-5.307381368770983,
5.085923987350153
],
[... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__816",
"CA-9_training__26597"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5434046633393789695278661 | 5434046633393789695278661694511124910812311919891454077236856963608434464926063385836173613461561951543863578920142654190973237017136070121884540577497590 | 2025-04-16T16:45:47 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -389.484163 | [
[
6.22773966,
3.24230155,
1.63919894
],
[
-4.5243476,
0.95403783,
1.43439184
],
[
0.25122658,
0.35523969,
2.25036266
],
[
1.18081625,
-2.77567986,
-3.64790525
],
[
1.11830501,
0.18880074,
2.09044611
],
[
2.35211004,
1.02032833,
... | [
[
-1.798011096840514e-15,
-2.7421180456221927e-19,
5.495172087738001e-18
],
[
-2.7421171426398816e-19,
-1.4293144284820237e-15,
-1.2824846037927675e-17
],
[
5.495201405499766e-18,
-1.2824832908355744e-17,
-1.852635229677026e-15
]
] | null | null | null | null | null | null | 8.496326 | 3.605925 | null | CO_3996934577903821648229702 | 3996934577903821648229702806045361085657476932645184144422095109355997203678328659469738812953947033284007595408609548847755795520270389818389991141772273 | 10062903421837611817298751515963939710428201663764310371025272497755829233720461887293567250508410030591940864590456025126259435195483252882347651886637845 | [
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] | [
[
1.593351564671374,
4.041441004859794,
5.280106943826415
],
[
5.836900638875764,
4.673978219506741,
5.9001707744269485
],
[
5.828394642751533,
3.3385376461894576,
0.2776025454596658
],
[
4.068174755919364,
1.5354900846061523,
0.36999283129381977
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__2786",
"BB_training__2185",
"RR_validation__167",
"CA-9_training__4299"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5440124016942918444329752 | 5440124016942918444329752723574982420032006533108385741629108939629208211892823113387621264852012540133878610996276293078456268651581462733631494186481176 | 2025-04-16T16:05:52 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -617.901326 | [
[
-2.11602983,
-2.57517525,
0.40476303
],
[
-3.68123377,
1.71294171,
0.58571599
],
[
-0.7743088,
1.39696957,
-0.46949223
],
[
1.25327923,
0.63274535,
-1.26481389
],
[
0.75377009,
-0.09258249,
1.40119821
],
[
1.19242105,
-1.62170... | [
[
2.6530258079160334e-22,
1.751688733853672e-26,
-1.893324972553126e-24
],
[
1.7516750196323682e-26,
1.2287936266563957e-22,
1.1782886289694629e-23
],
[
-1.8933303844603153e-24,
1.1782922605618671e-23,
4.1463532978818355e-23
]
] | null | null | null | null | null | null | 7.264309 | 3.06456 | null | CO_5467913613574701287987403 | 5467913613574701287987403870704210812891765561502649795272594406346615822444933326778411853112739360346843654443149660681923380148232814121224531413657408 | 4932275385591537782586259516739929196681944401056031295909047295452317857087437702504733842486095653247856703508915774311701154272805468887086608412596152 | [
[
14.62153329,
1e-8,
0
],
[
1e-8,
14.62149288,
0
],
[
0,
0,
14.99720869
]
] | [
[
0.7217466643375184,
0.336100601952959,
7.545046651066584
],
[
13.996195462707966,
3.6319909768034075,
7.423009114933013
],
[
9.104532995312127,
13.521347636472344,
7.3712002077087995
],
[
9.012023720577366,
8.650059548974147,
7.398578512004916
],
[
... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__11086",
"BB_training__17059",
"RR_validation__383",
"CA-9_training__31393"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5447245561273513712364426 | 5447245561273513712364426026933127592665622174437636904797473958447103692767978420073801257461917240229265364420293166635509725234056667605220760527507729 | 2025-04-16T21:37:22 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -437.476239 | [
[
-1.09157373,
0.579349,
0.9927332
],
[
3.00030856,
2.91260003,
0.58158552
],
[
4.30300967,
4.46155527,
1.47729609
],
[
-2.85098092,
4.27921697,
1.00469475
],
[
1.17587355,
2.35683193,
0.41401208
],
[
-3.78867384,
-5.4081674,
... | [
[
5.899187953909084e-23,
2.0326520701447107e-23,
-2.4185238004689417e-23
],
[
2.0325689324486318e-23,
8.375708848927947e-22,
6.808804603749001e-24
],
[
-2.418691756161629e-23,
6.808153055338684e-24,
5.5948247683569e-23
]
] | null | null | null | null | null | null | 7.553846 | 3.350211 | null | CO_1091711732038166000648356 | 10917117320381660006483563983243670862493067141703336498263245533387335880684269750566417273588904829761914767005416147510038882760534852907346213104584650 | 8489839276797183343459961744450255480329917993836290046999335645079606366972961687514611387559865730575227661758756301897092103385085758475172023230716672 | [
[
6.26941555,
-10.64660753,
-4e-8
],
[
6.08588066,
10.5417077,
2.9e-7
],
[
3.1e-7,
2.4e-7,
15.06497686
]
] | [
[
0.9730903272099932,
-0.3510448762362981,
7.1417162017217795
],
[
3.335135217948049,
2.3942619121505326,
6.7902231153213854
],
[
4.579642044705705,
4.437493851872329,
6.9321103976618925
],
[
5.799144996338166,
6.604648190348585,
7.043009174693778
],
[... | [
true,
true,
true
] | C49 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 49 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__3417",
"CA-9_training__5538"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5445429083572503076517594 | 5445429083572503076517594040928140358882873944280828869820550568946172816532133558771537686362505783615571131069093175226135213188073766186757940022753586 | 2025-04-16T21:51:00 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -414.540025 | [
[
3.20089263,
-1.0679509,
-2.68322785
],
[
1.31174677,
-0.72909533,
0.54190263
],
[
-0.73814652,
1.08695999,
-0.87310357
],
[
-1.13194438,
2.32051519,
0.67497223
],
[
0.06681966,
0.4411441,
1.33376003
],
[
1.49183395,
-1.6616206... | [
[
6.254643524633779e-22,
-7.835432852883065e-23,
2.208864234406863e-20
],
[
-7.835476613378443e-23,
4.0942721564104213e-19,
2.5119284838912776e-20
],
[
2.2088642947236137e-20,
2.5119297097259304e-20,
5.718173166892331e-19
]
] | null | null | null | null | null | null | 5.535645 | 2.465726 | null | CO_5576410377534104681990037 | 557641037753410468199003764360040005134730372591881902435174049638343785595559258871341472645965734165617373129507612020985323163129608941703578108563724 | 10954888321196318647875894253219879557914269730601997993801876195886539215514887606524206381270165652840443219472158642862328835826763213189976951487167575 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.324562611350165,
2.958025038059631,
7.026485735544775
],
[
3.2506910355569767,
0.5740270506929477,
5.57670422019342
],
[
4.670041835132922,
6.364701800714614,
5.700051862756795
],
[
7.0909641846830915,
4.747751888728275,
1.2880235788166179
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__12480",
"BB_validation__3258",
"RR_validation__3617",
"CA-9_training__36791"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1041326375213865806446617 | 10413263752138658064466173674270524541332965639718420534635979694538567976130227215665946791998765260526875684008740365181402599474451714756818578939216492 | 2025-04-16T16:08:59 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -523.727119 | [
[
-1.09178669,
0.29691938,
-0.5151852
],
[
4.53935229,
2.68639717,
1.01543372
],
[
0.06456721,
-2.94196354,
-2.3767193
],
[
-2.00854765,
6.06228374,
5.40385604
],
[
-2.83902632,
0.47547456,
-0.75203258
],
[
-0.02870785,
-0.04104... | [
[
-3.280700733184301e-23,
-1.092970793412873e-22,
8.2195421054085e-24
],
[
-1.0929704431230065e-22,
1.4683966950623034e-24,
-1.0188186297535403e-23
],
[
8.219543425618536e-24,
-1.0188183389258568e-23,
2.5112355955461e-24
]
] | null | null | null | null | null | null | 9.530153 | 3.085645 | null | CO_7695935329125771806627232 | 7695935329125771806627232170323777732117779084904167431645214443298528463688632814067771279323172114158824131103689216799024596563469664211317712402026208 | 10643294390329433756652674877470645790384635162883743692498281457157491834354251762429130747945641208605235191790106514772866355527170174048884193606155481 | [
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] | [
[
10.6805271,
8.88402864,
9.94929114
],
[
10.12098553,
6.04267856,
9.2244006
],
[
9.58389552,
5.26686996,
8.273981599999999
],
[
9.363490180000001,
6.69814042,
10.07439414
],
[
8.25783636,
4.98768559,
8.36468578
],
[
7.54638925,
... | [
true,
true,
true
] | C60 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__1939",
"CA-9_validation__2542"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1041301724671749610810977 | 10413017246717496108109777557405760463731575798565634457408649039513059649623460307158285897349725839810106889782640296426103617208254384001870031639306949 | 2025-04-16T18:34:37 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -413.737375 | [
[
1.13295976,
-1.58282425,
-1.09257449
],
[
-0.10798128,
1.99777167,
-0.32387602
],
[
1.87511467,
0.64095503,
0.91667502
],
[
1.72125023,
0.56535519,
0.66211242
],
[
-3.73440925,
2.72406309,
4.99433353
],
[
0.9047019,
3.39825756... | [
[
-1.5279162210877202e-21,
-9.23364114720898e-21,
1.980840672388014e-20
],
[
-9.23364632216754e-21,
2.529435186406774e-21,
2.254091501241271e-19
],
[
1.9808393607265737e-20,
2.254092317637988e-19,
2.020728617449964e-18
]
] | null | null | null | null | null | null | 6.805123 | 2.792356 | null | CO_1304112630635915212256369 | 13041126306359152122563696678034018624374481713693250155711819083406591941550985337679381304114923970768726120383173410553789849060873251885142629453937196 | 10068267660510135043276113497424519405948870165141964141851337920627037359876499285871120444804166151812499636638515837884559891124768179535431412844154206 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.408337160233686,
3.026011076007646,
6.8703933550365175
],
[
3.2530770586903985,
0.4940997163113954,
5.631992951586461
],
[
4.672188938768139,
6.38978573125106,
5.65072121113032
],
[
6.608610458225718,
4.926678724723164,
1.290247758373592
],
[
4... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__2063",
"BB_training__9916",
"RR_validation__2314",
"CA-9_training__25769"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1041504416695791935227040 | 10415044166957919352270408359335679516677305854071732673909538519300140290795786789346683609328171219388933335826240594529819579519306577117476533407390583 | 2025-04-16T18:26:59 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -568.746359 | [
[
0.24834892,
-3.81094627,
-2.40714904
],
[
1.6580344,
2.11545071,
-3.24196291
],
[
-2.23029098,
0.54279101,
-2.55903783
],
[
-1.95118885,
2.49508479,
4.00037587
],
[
-1.18359444,
-1.08315188,
-1.03570726
],
[
-0.1674577,
-2.062... | [
[
1.8466260586655857e-21,
-7.71793838755691e-26,
-2.8564718118976374e-22
],
[
-7.71791808880547e-26,
4.1330324812480155e-22,
-4.2669518945612094e-24
],
[
-2.856470878869633e-22,
-4.2669463904327096e-24,
1.7961289475438733e-28
]
] | null | null | null | null | null | null | 7.33802 | 3.130324 | null | CO_7574109802341262034118737 | 7574109802341262034118737064912005029581400553209720107533149068315782408827453062502846413398351470477121612521096663009759132668113722339010400833931918 | 342103437045327655519342833173536137438407532580542049196030101672053520877287731583910636966898821852058817443125159151413217427715464886080210703883238 | [
[
16.4969479,
0,
-3e-8
],
[
0,
16.4969479,
-3e-8
],
[
-2e-8,
-2e-8,
8.53824737
]
] | [
[
11.367391203105326,
8.714110526510071,
2.593546307694881
],
[
4.616305626145746,
9.03784482226778,
0.530544467298317
],
[
4.888578997790206,
9.106396724417223,
4.826415150772256
],
[
4.716831921265299,
7.793161484594507,
1.1761742901583814
],
[
4... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"BR_validation__2160",
"BB_training__6705",
"RR_validation__1279",
"CA-9_training__2483"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1041686766625629004582586 | 10416867666256290045825860492792006603854154838307333903962354323779372914306786516730989793248616980050768321614522099606782150972746632552061296768413936 | 2025-04-16T16:08:05 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -520.078989 | [
[
-1.12848201,
-4.93010744,
0.61517109
],
[
-0.19168229,
-2.94772025,
1.35263324
],
[
-2.0713493,
2.00322283,
1.49438119
],
[
-1.88830118,
-2.16316788,
-2.5931618
],
[
-1.44942879,
2.55054859,
-4.47106615
],
[
2.94304681,
-3.835... | [
[
1.1978909447729314e-21,
-6.74438818891393e-24,
-4.250629726085513e-23
],
[
-6.744421745029458e-24,
-4.480740641585606e-22,
4.1461599165344633e-22
],
[
-4.250630443908632e-23,
4.1461628658543476e-22,
-2.955716749993281e-21
]
] | null | null | null | null | null | null | 8.155556 | 3.298226 | null | CO_3455487979253528101611196 | 3455487979253528101611196696591654210967677745449308599996371743650389719965032747502003764415862043667266388449181662800006509352546786029081242605508126 | 11163030761162197634703769068711095587196491206079441859277673019567269563158519068309233925745172750891296231914163922822501482656589773892553457357394013 | [
[
16.43690953,
0.12594176,
0.00000423
],
[
0.13026125,
17.20214491,
-2e-7
],
[
0.00000154,
-1.1e-7,
7.3561753
]
] | [
[
11.428431510238736,
9.20325222672533,
6.030447910512254
],
[
4.946307951408135,
8.808844151942102,
2.1685590400314383
],
[
5.013240957767315,
8.714146376321207,
4.659779832053303
],
[
5.485192425161517,
7.47257353384834,
7.1746625438260265
],
[
5... | [
true,
true,
true
] | C59 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 59 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__3798",
"CA-9_training__13130"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1041736046611202663285419 | 10417360466112026632854199510903799042912291549423539201875103455223094234245829140799782959568293692377340752919685188278988572441712496589978203832072607 | 2025-04-16T18:04:13 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -390.584057 | [
[
2.38862205,
0.88917997,
-4.38606464
],
[
1.22357951,
-3.00638396,
1.04514674
],
[
-2.7009495,
5.03978586,
1.91783654
],
[
-2.43822026,
-1.26829689,
2.90042582
],
[
1.55387514,
0.32959123,
3.14040329
],
[
1.41348954,
3.17910972... | [
[
-1.6864324123478471e-15,
-2.770425220245055e-19,
1.6962486352519223e-18
],
[
-2.7704231802121605e-19,
-1.5961935712635337e-15,
-1.7575421380653906e-17
],
[
1.696269600874023e-18,
-1.7575386558546148e-17,
-1.7335061145985691e-15
]
] | null | null | null | null | null | null | 7.483795 | 3.22984 | null | CO_1842891839337123533231652 | 1842891839337123533231652548437770992504133290556676033648413132691993259408851084269320404211594479129404911102625945993813584464991421243286317707876799 | 8057266563817008756523154769881060628789796093444147450791707571457451930482169345667483096941166845884058847681151264152691574297609511955777501997012410 | [
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] | [
[
1.0851509922529716,
4.312597433937368,
5.051529020142555
],
[
5.0846619362478584,
4.946775490796337,
5.516924638228621
],
[
5.226766701227537,
3.438231508199981,
6.1779304117573215
],
[
3.6103067083878098,
1.8073859028251795,
6.155841570249808
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__2396",
"CA-9_training__35155"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1041726427157358692251981 | 10417264271573586922519811689780157491425440872331157835896572874593436941091822969578387946137333488079398812382375520102014888808871807299792357650794583 | 2025-04-16T16:45:11 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -627.484225 | [
[
3.46753991,
0.50890948,
1.87385795
],
[
-0.16207888,
-2.96886769,
4.1267884
],
[
-0.95763917,
0.94500659,
-0.17274139
],
[
-2.32639953,
-0.72331935,
-0.99779122
],
[
1.63498095,
1.36883487,
1.64724932
],
[
-2.46942046,
-3.2589... | [
[
-9.037680923929299e-20,
-8.140194921436882e-28,
-2.3487309869591588e-21
],
[
-8.140654792747767e-28,
-1.8487926812063611e-19,
1.4624561532163397e-22
],
[
-2.348787596159831e-21,
1.4624464275052103e-22,
-1.6739825434315413e-19
]
] | null | null | null | null | null | null | 6.543272 | 3.412427 | null | CO_3442419859094054298797782 | 3442419859094054298797782969300611572783990612024328965196107090620978865149863683762365727789897899364621385131173579829120043609822655967372687720576238 | 8125122619030196274465188474735679179840417524725028731891655167340341110838135427143799650881127897718552988047938227962032425753214766858582817337191479 | [
[
3.76983526,
-6.52954602,
-2e-8
],
[
3.76983527,
6.52954602,
2e-8
],
[
0,
2e-8,
8.37432626
]
] | [
[
3.6087032280873994,
-5.082269924438825,
0.0764273518690082
],
[
3.6710370041054707,
-2.089742931724837,
3.699980747651973
],
[
3.7143193120281297,
-2.244576870957113,
7.979973869972655
],
[
6.266874999509642,
2.143142360539832,
3.8025417205263587
],
... | [
true,
true,
true
] | C71 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 71 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__1085",
"CA-9_validation__3628"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5453057779495661825805553 | 5453057779495661825805553012477871672598625113891256597087159265430719275592603575251219588819449589117858346820620867883142511364480672999105822174141071 | 2025-04-16T18:39:28 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -522.357217 | [
[
2.82636755,
-3.16207889,
-1.17523587
],
[
-1.52939781,
0.78571191,
0.22873491
],
[
0.31461006,
0.40786064,
-0.11576689
],
[
4.55984891,
-0.37647665,
-0.08664657
],
[
-0.52384157,
-1.02413203,
0.85147153
],
[
4.34057303,
-1.959... | [
[
-2.1332470752060275e-25,
-8.46948806272696e-24,
4.062998351804839e-24
],
[
-8.469491123727498e-24,
-8.964447756246763e-23,
-3.6817101263282375e-24
],
[
4.0629990270977674e-24,
-3.681708791357187e-24,
-1.1802439773233985e-23
]
] | null | null | null | null | null | null | 6.530652 | 3.339402 | null | CO_1188988022684737660832852 | 11889880226847376608328523852977032890098623310938637966902747032758018849219843957910630668850739372076118054020521526265962340585658520974386397446839519 | 13207373932722431176878603619450198379910610640219973289243700926292391336071940011926724396817323102370987498439921609695772232906606013193708645945392173 | [
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] | [
[
10.38012741,
8.764015950000001,
10.005069500000001
],
[
10.00854192,
5.9477095900000005,
9.31331026
],
[
9.48570845,
5.11730379,
8.21930467
],
[
9.10814933,
6.67119321,
10.218900770000001
],
[
8.11826466,
5.066405619999999,
8.08482872
]... | [
true,
true,
true
] | C60 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__802",
"CA-9_training__35160"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1100969040344278037330526 | 11009690403442780373305268156117275689524132010400964792760058925882390251737009538792952832056484623619422359982369957964580953162626973459964723561536338 | 2025-04-16T16:54:00 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -398.412136 | [
[
-3.17640674,
-8.14175346,
-5.97679555
],
[
0.83565324,
-0.9102527,
0.99153411
],
[
-2.06977398,
0.35631602,
1.13617284
],
[
-0.26575043,
-0.82350844,
-1.41985024
],
[
-0.61490943,
1.41889778,
0.04585124
],
[
0.64158747,
1.0786... | [
[
-3.428523704953269e-20,
-1.9605217656674098e-20,
-1.405172172266966e-21
],
[
-1.960524733114674e-20,
-5.3544618013029645e-21,
-1.4656095870145836e-21
],
[
-1.4051690114157463e-21,
-1.4656100584828878e-21,
9.147256269414921e-21
]
] | null | null | null | null | null | null | 10.587719 | 2.808392 | null | CO_1046332909015577852422093 | 10463329090155778524220932195966882638238709796595466265624596555819866619327022164394988724319078213989333940329907168858526620951543092662132459928600432 | 3134689049019979124698798995478707991315866496704456891942728488985544667703834103424676271931258253157712059245032857978885265313931734842375642641236532 | [
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] | [
[
9.622456437794327,
8.218341081543825,
0.062151127900435005
],
[
6.882504447476768,
9.27226741673413,
7.6386927218304335
],
[
2.205026187140371,
2.075938886939509,
9.164201342592639
],
[
5.157256614129243,
5.5731917156453585,
5.619290890341859
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__1976",
"CA-9_training__23207"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1042122813566323190829155 | 10421228135663231908291559202502033844033020197044845859352514181124133401919020242933390089049534951165801610036327012371286133076834187526847424875358684 | 2025-04-16T15:42:59 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -408.362737 | [
[
-1.10169336,
-1.19867965,
-1.53033909
],
[
0.42210288,
0.40334059,
-0.88913262
],
[
-0.85660911,
0.71243189,
-0.78151392
],
[
-2.49702002,
-3.58147862,
-1.81334418
],
[
-1.03573512,
-0.73294108,
2.03652602
],
[
-0.36862542,
2.... | [
[
2.2866531518413035e-19,
-9.680471231408516e-20,
-3.67688031856836e-21
],
[
-9.680471865107606e-20,
5.782121502829642e-19,
7.037564663362999e-20
],
[
-3.676878886484847e-21,
7.037562001150906e-20,
2.621564231991438e-18
]
] | null | null | null | null | null | null | 6.246609 | 2.600667 | null | CO_6718423785057807145389916 | 6718423785057807145389916025783199084427278819153523418722954262021923152175319951717231679855259049582028714272461944385554416064960186082707371359469276 | 4337583470279823340357467219044767311305303977429110525649287376118773315689550252497174413961976407948144687852326347246935954198001747204051464370806926 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.445032197761079,
2.9867230522235935,
6.025407090847964
],
[
3.151401706274891,
0.38745748682682324,
5.240272658790661
],
[
4.488503933344171,
6.16844263575881,
4.738030807040921
],
[
6.881310858027861,
4.926838110116922,
0.2595675191337778
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_validation__1506",
"BB_training__10446",
"RR_validation__266",
"CA-9_validation__803"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5468624641630532812058035 | 5468624641630532812058035685360657211992084625462274647369771035109930542818942269517187678237367836387193613309178778785200319636288034100972491763102068 | 2025-04-16T15:40:54 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -485.715611 | [
[
-1.52240217,
1.60839924,
0.02516639
],
[
1.82957734,
-1.58861295,
-0.34845197
],
[
-1.41530579,
1.40497441,
-1.12879292
],
[
-0.1524069,
2.90367353,
-1.23887952
],
[
0.41954816,
-0.52038491,
2.47192544
],
[
-2.01478469,
0.5571... | [
[
2.9437504857703995e-22,
8.00612723709135e-24,
-1.0061803604472729e-21
],
[
8.006125939833743e-24,
1.6809795609224595e-21,
-3.634369147428824e-24
],
[
-1.0061797686598837e-21,
-3.634313908881371e-24,
-6.045135784809921e-21
]
] | null | null | null | null | null | null | 6.757427 | 3.083524 | null | CO_9781220050957444606071758 | 9781220050957444606071758202574611998527275673622205520585894618146579054167270697488279505891843270302220415752532226151530990624453959502442049127078633 | 10406446446810846893319098582705021058412802079741904163533230748605011683607190311102232118124323449788564609118816586352349392972961848562648723948175078 | [
[
16.78857811,
-0.22609291,
-0.23294076
],
[
-0.23215881,
17.71833972,
-0.00339559
],
[
-0.08818828,
-0.00048161,
6.46264365
]
] | [
[
11.891687029320144,
10.518740070308654,
0.20347420314634704
],
[
5.146321723924681,
7.7590127973475145,
5.447373896217673
],
[
4.911883631170511,
9.424040879077616,
2.2284274954381966
],
[
5.016007907658596,
8.31082639108024,
3.1680883807576223
],
[
... | [
true,
true,
true
] | C55 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 55 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__1494",
"CA-9_training__27820"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5466505952943555905118417 | 5466505952943555905118417441905426239591612929065044818257066187940180546803942602680104442321169192796079988425725489502705781229505371496977275928819450 | 2025-04-16T22:04:30 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -401.545502 | [
[
2.24411032,
2.81668928,
3.04021505
],
[
-2.27682751,
0.92344603,
-3.17766499
],
[
0.04053156,
1.06312731,
2.88611185
],
[
0.42694472,
-0.01824083,
2.59983358
],
[
-0.75808911,
-1.14211696,
-0.82600175
],
[
-0.80479135,
-0.5604... | [
[
-2.517674206338715e-21,
-9.389971144444552e-22,
-2.214446984781811e-23
],
[
-9.390026585046173e-22,
-1.4483965203060458e-21,
-1.5511536607817407e-21
],
[
-2.215431205866327e-23,
-1.5511906328369975e-21,
-3.3321560721922124e-21
]
] | null | null | null | null | null | null | 6.817246 | 2.542351 | null | CO_1247180984953381977467416 | 12471809849533819774674166670740336404269724266824080851754826253203684374197771971625714403925111423937635424454115187369663720907918559219763462954243676 | 435396151544723725975517763472381885832454462899157789828262064935757404430462606961663070290668086914785084439139789899905273022794173374294934974017513 | [
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] | [
[
9.16177690011525,
8.00080803770647,
9.53320044861897
],
[
6.3903044601033825,
9.483893860509433,
7.868751702126571
],
[
1.8328785129072183,
1.4269365063084183,
9.01220497419894
],
[
4.50174479477007,
5.124355450088806,
5.286395865955285
],
[
0.64... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_validation__3498",
"BB_training__18321",
"RR_validation__682",
"CA-9_training__28684"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5466204320218167916355643 | 5466204320218167916355643612067312063025819721585116104034008913072773936730980423476775368007181104935290024633090590555726048919881923497051918275625735 | 2025-04-16T16:51:20 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -629.331034 | [
[
1.43057387,
-2.60740034,
-0.27387112
],
[
-2.2420725,
1.14262223,
1.66639424
],
[
-0.16740143,
1.22533352,
1.22349689
],
[
-0.47150662,
0.29803892,
-1.1945163
],
[
-1.24234713,
0.15931067,
-1.72113377
],
[
0.67938562,
0.345415... | [
[
-9.041127928109028e-20,
-1.4477557896378748e-22,
1.1625381813654369e-23
],
[
-1.4477582920936553e-22,
-2.093591841649277e-21,
-2.273295843032217e-21
],
[
1.1621025567693872e-23,
-2.273228435113179e-21,
-7.583799876386404e-20
]
] | null | null | null | null | null | null | 6.342249 | 2.796814 | null | CO_3299905780356376579417176 | 3299905780356376579417176263082525104968879715235316350546065159722741223133302876511846449913253551766504202154803822149802249899210218608172142790822230 | 2270707914235087195964820441429576413917687701015367163364992519251236373298312622341740000383205863963146935746052679681183980413025989332498677683058467 | [
[
3.76983526,
-6.52954602,
-2e-8
],
[
3.76983527,
6.52954602,
2e-8
],
[
0,
2e-8,
8.37432626
]
] | [
[
0.889002741282921,
0.7820538673284932,
8.2557299750772
],
[
4.7662668481783985,
-2.9499947535077173,
3.513773915922367
],
[
4.680433052381608,
-2.9223317994829734,
7.67888426272054
],
[
3.4531730194333035,
-5.139238507369983,
3.59840828387404
],
[
... | [
true,
true,
true
] | C71 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 71 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__1042",
"CA-9_validation__7916"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5465320523731499746539475 | 5465320523731499746539475798983825497764190282874582977947721739779786660219667181355738591783464028026365951289798229726918868384611968002427609348922690 | 2025-04-16T16:33:06 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -395.332957 | [
[
1.65884723,
-0.33985779,
0.82111445
],
[
4.49243122,
-1.29863344,
3.49693603
],
[
1.99432643,
3.28429442,
-3.52815425
],
[
1.21728728,
0.04373789,
-0.30439703
],
[
-0.92976531,
0.42269866,
0.99498127
],
[
-0.33772611,
-0.04756... | [
[
2.150582677555231e-20,
-7.712673541411272e-21,
5.174918490351723e-22
],
[
-7.71265873669325e-21,
-3.730747454436661e-22,
-2.311189074407117e-22
],
[
5.174918148456207e-22,
-2.311207996439901e-22,
4.951472575570755e-20
]
] | null | null | null | null | null | null | 7.09166 | 2.746971 | null | CO_4937906363246858787303170 | 4937906363246858787303170465807585798524948771069551198995183252366384192650926464599309716506392441274550712921155142850076433368695439177559214450018643 | 9014926953515160709494453832654464532125408606363710286755402630944526709360509020206892600598808807419464889923884353400321479543748174095717571859198065 | [
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] | [
[
9.489330198456633,
7.476457787090443,
0.18529096608790252
],
[
6.652079507944024,
9.034140349047538,
7.838300756562171
],
[
1.6059075571931738,
1.9733182422796256,
9.1384913824538
],
[
3.0002653991651567,
3.656019393023246,
5.319050959124917
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__10336",
"BB_training__5572",
"RR_validation__2873",
"CA-9_training__35787"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5474540425660838582262902 | 5474540425660838582262902511426342429101952417098182180851333414642679346446925036978708464842378641745103130645844321504124076917116121595836308447949117 | 2025-04-16T20:58:52 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -603.424017 | [
[
2.0804228,
1.81154835,
-2.1161887
],
[
1.34265159,
0.13754826,
0.841461
],
[
-1.15637494,
-0.05358239,
-0.0237182
],
[
2.17322814,
-1.52107543,
0.6241455
],
[
2.21323545,
-0.38358213,
-1.5279877
],
[
-1.31721253,
2.00197275,
... | [
[
2.8379013396739065e-21,
4.984703406049477e-22,
-6.672907401444067e-25
],
[
4.985155839495454e-22,
5.6847671541890976e-21,
-7.045401957535475e-24
],
[
-6.673854346782466e-25,
-7.045611842103221e-24,
6.444240468578889e-23
]
] | null | null | null | null | null | null | 7.914535 | 2.986932 | null | CO_1800837076722170997006130 | 1800837076722170997006130324040877290271003076134562361943553553070865987828227505851241397329513974449155266495327639287392240150924850513715041959708703 | 4610094022114106020251632204598372324677655053471079328982090825677047357237739973676535751478913057731346334464403868614412095447355119852381441545989555 | [
[
14.38210956,
-0.12806844,
-1.7e-7
],
[
-0.12652036,
14.68266368,
-3.6e-7
],
[
-2.1e-7,
-3.7e-7,
15.12901014
]
] | [
[
1.3171856521506726,
2.0061262564830225,
6.191562312261026
],
[
0.011009258665727908,
5.484953124999294,
6.2428734905400916
],
[
9.634692631491493,
0.5273949726915764,
6.387409100275942
],
[
8.804935623793885,
10.434814154448866,
5.904117932552054
],
... | [
true,
true,
true
] | C71 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 71 | 1 | 3 | [
1,
1,
1
] | [
"BR_validation__3905",
"BB_validation__1131",
"RR_validation__2577",
"CA-9_validation__1711"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5463434199618491173231272 | 546343419961849117323127218172131052233288190366796732565977571744389833064360555796670905027938492534233940919015397771914191659868676888142036207423718 | 2025-04-16T21:43:16 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -484.965567 | [
[
0.4112986,
-1.20848026,
-0.54068827
],
[
1.36789965,
-0.26157615,
-1.94135611
],
[
0.70621257,
0.62484529,
1.07884249
],
[
2.792319,
2.34243805,
2.7587049
],
[
-0.38489215,
-1.3974891,
2.20070105
],
[
2.14168284,
-1.4523287,
... | [
[
-1.9713345070352668e-20,
-6.64724915529734e-28,
-2.605463874452718e-26
],
[
-6.647062866282877e-28,
-7.745494197206353e-20,
1.9283803645478798e-23
],
[
-2.60555814627388e-26,
1.9283760416310342e-23,
-3.4517951184230645e-20
]
] | null | null | null | null | null | null | 6.003932 | 2.84203 | null | CO_2462894782669391208215841 | 2462894782669391208215841964165037324887195078228050036856620018746903285119813701888121803877740224338456082327437909281337890399361810265695310735246279 | 1258435511556942074231434616892225636160926346878246630699336754465565158308786768714264735848969917839865382089616009904063783497596294933385048629444344 | [
[
-4e-8,
5.36012377,
5.36012377
],
[
5.36012377,
-4e-8,
5.36012377
],
[
5.36012377,
5.36012377,
-4e-8
]
] | [
[
9.860506514694585,
5.924708197059121,
5.738053141635872
],
[
8.953787974442518,
5.018914760575421,
6.6266051035649145
],
[
1.8592436102129752,
1.4257642335558938,
2.9439176747909563
],
[
3.6007626707199827,
3.1674687007454887,
2.9192997388526796
],
[... | [
true,
true,
true
] | C54 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 54 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__1477",
"BB_training__2332",
"RR_validation__496",
"CA-9_training__2641"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1100823901999554387682172 | 11008239019995543876821727424122796824137089281478895251353038135365488771677334946495595919264242729500957143424964386323420320559098632461179903665570484 | 2025-04-16T21:51:00 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -389.535191 | [
[
-2.34987568,
4.0081453,
-0.26843904
],
[
1.8203594,
-2.80024123,
-1.42808577
],
[
-3.85972077,
-0.99996972,
2.20460632
],
[
0.31452112,
2.68963113,
0.77629221
],
[
-0.70081091,
-0.07094146,
1.3759023
],
[
0.70936308,
-0.722244... | [
[
-1.5483296505920473e-15,
-3.9022426341020786e-20,
2.9953426689890426e-18
],
[
-3.90223986090148e-20,
-1.5031238932810795e-15,
-1.40468458179537e-18
],
[
2.9953551751588093e-18,
-1.4046734892407365e-18,
-1.3811162839807806e-15
]
] | null | null | null | null | null | null | 8.149551 | 3.607042 | null | CO_1044109679144477608822880 | 1044109679144477608822880193609810146371987227908745363375801112494565697066077647011407837946957514429104839090286646023107220336142646222567682077640945 | 4420949910076706253113239902858470737721991982354247493257599826829426643737621762581211849398272146730842153935645077361709564623378748634542138694630304 | [
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] | [
[
0.7956024156253602,
4.546570166868589,
5.362565070960128
],
[
4.643550417862521,
5.2308476283062735,
5.910355878731706
],
[
4.915189136605651,
3.89506543052016,
0.36764180291630877
],
[
3.2228755465714234,
2.014371183843137,
0.3478005835589142
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__4036",
"BB_training__7797",
"RR_validation__3218",
"CA-9_training__2185"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1100803370550964214290655 | 11008033705509642142906553344807684560710754533671519817136282414262461760713320112443802284514362732558719406452644601155819296768418819510387557348346752 | 2025-04-17T18:48:22 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -408.129247 | [
[
0.18607684,
0.00829574,
3.58741518
],
[
-0.32577151,
0.24256862,
-0.62543548
],
[
0.85174042,
0.60362178,
-0.50354615
],
[
-0.5988085,
-1.70551384,
0.92133658
],
[
2.08758187,
0.05881463,
-0.62757048
],
[
0.86292304,
-3.490625... | [
[
-2.5357861286812307e-24,
-1.5762064332091223e-19,
8.754482165750805e-21
],
[
-1.5762074530022587e-19,
3.615592076467458e-20,
8.0588974005866e-20
],
[
8.754493631467582e-21,
8.058895910636967e-20,
4.558496084305452e-19
]
] | null | null | null | null | null | null | 7.983792 | 2.848226 | null | CO_2100105334348103038716958 | 2100105334348103038716958657101655745627245133030795814559739907338579928311272172468419278403437220426828478400993471989956649695847168846819418271386734 | 10406069529645632846951902502532567324670129627164604282527145230525635970482704341391330965665492793143830851568950809197728609105667774395532713076987557 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.183115924715305,
2.510488297554643,
6.0692310167682075
],
[
2.9786352346930727,
0.27849211610795843,
5.0069881875686555
],
[
4.293999276459156,
6.06812705485184,
4.729530728484456
],
[
6.793111104525406,
4.787255915404167,
0.2926809051859156
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__1866",
"BB_training__6507",
"RR_validation__2364",
"CA-9_training__11274"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1042398821507323178706151 | 10423988215073231787061519603833472643987704350937728317783628862093880502419752749304472051917482419505543401043169160414229849838995955841602669416625939 | 2025-04-16T18:39:28 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -644.481423 | [
[
2.12161345,
-0.17128999,
-1.65353137
],
[
-3.50599548,
-2.28841667,
-1.88484123
],
[
-0.80144214,
2.89838016,
-0.40252482
],
[
6.88607843,
1.30834655,
-0.86801559
],
[
0.49185105,
0.51507455,
1.28181892
],
[
-1.86058158,
-1.18... | [
[
-7.838463779076023e-20,
-1.4489655534194399e-21,
-4.083711906946284e-25
],
[
-1.4489659156584467e-21,
-2.951516710311456e-20,
-3.332649205650699e-27
],
[
-4.0836681126538425e-25,
-3.332906284430843e-27,
-3.003465736581289e-20
]
] | null | null | null | null | null | null | 7.062811 | 2.821711 | null | CO_6606768971350750008558715 | 6606768971350750008558715736100898445794556502315888305308797283776741524906712577391039479266603705184179255566995728077919664328343223496519060991011133 | 12364544424780391580044547095139093220319304092795177740983473356947162184139914055579493854746869918663547097906496169640739574053918330879622975153084900 | [
[
3.76932627,
-6.52866449,
0
],
[
3.76932627,
6.52866449,
0
],
[
0,
0,
8.36421072
]
] | [
[
1.618585639735446,
0.61355736010571,
1.5263654093239298
],
[
5.492807246625607,
-3.006464034273653,
5.140334181789039
],
[
5.469798035195858,
-3.1050700448315927,
0.9318517814308753
],
[
3.986153258208319,
-5.219073085999765,
5.124513109927944
],
[
... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__1468",
"CA-9_training__29143"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5487323750149313041555769 | 5487323750149313041555769756612208560179370686497872163227642768148230384634892188586366301711537760973478153151587742299297022399134485725336058114700017 | 2025-04-16T17:10:46 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -400.929595 | [
[
-0.36300368,
1.02510286,
-0.61303378
],
[
4.17195237,
-0.51030797,
1.25900459
],
[
1.07734904,
-0.3005479,
2.88527
],
[
-1.01143566,
0.2005116,
-3.28271584
],
[
1.22929011,
-1.91238139,
0.1093809
],
[
-0.20453716,
-2.50978433,... | [
[
4.537807152377216e-21,
-2.957044536599975e-21,
5.0259928896777384e-21
],
[
-2.957059465108075e-21,
9.19256514643026e-21,
1.2376169805210854e-22
],
[
5.02568946918583e-21,
1.2375897347401564e-22,
-1.4718903858709265e-22
]
] | null | null | null | null | null | null | 4.610497 | 2.514703 | null | CO_1164317329706870163152006 | 11643173297068701631520068877383488591984494952073347260515769153346268668644028183571378695041019661582558249058012642178091601078563923190649527484074253 | 13062602114434702452563583635566789680894538998286344503711778978262294993720071715545451554387161431950292829959095202228501872750426205046141281478286200 | [
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] | [
[
9.310991558701474,
8.031855427890724,
9.986324321764418
],
[
6.114423546956656,
9.852143664249512,
8.238822809957096
],
[
1.7583503099355342,
1.8356584243892056,
8.889446780642604
],
[
5.283207734587749,
5.147241539678196,
5.2909436312979645
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_training__6946",
"BB_training__19322",
"RR_validation__749",
"CA-9_training__14388"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1101546898687685919779378 | 11015468986876859197793786210710883017474619727752167807633043999473561658033191013351299193320348769343463439657887535437683872282709088915195296494020651 | 2025-04-16T18:56:50 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -569.029965 | [
[
-0.26505257,
0.31650902,
-2.04158552
],
[
-1.02094343,
0.86224441,
-1.70711223
],
[
0.62630068,
-2.4146004,
-1.54487058
],
[
1.4324868,
-2.0261943,
-1.50863178
],
[
-0.94275029,
2.74196023,
4.39269331
],
[
-0.28240035,
0.71657... | [
[
-2.7246329834960813e-22,
-3.904384722070431e-24,
-1.428078943631062e-26
],
[
-3.904387498610896e-24,
8.342974657999649e-22,
1.103689525649842e-25
],
[
-1.4280681894507308e-26,
1.1036862711019803e-25,
-7.63728115635076e-23
]
] | null | null | null | null | null | null | 7.684595 | 3.167092 | null | CO_8574981666595077054784172 | 857498166659507705478417263574566215042628350630654782907712327210158223279891198032086891911350315828957284476406667631515621500546448754885818469541095 | 8804720946218427688592588479269482547592843657499220882448427533855947090903626809384076679194462889600432007916401699401306433418339185443450404014850731 | [
[
16.4969479,
0,
-3e-8
],
[
0,
16.4969479,
-3e-8
],
[
-2e-8,
-2e-8,
8.53824737
]
] | [
[
10.6346594641649,
10.453534689055909,
3.287042651371965
],
[
4.589003341175774,
9.24497505494242,
1.0278763721852664
],
[
4.5052042798013945,
9.281077130661075,
5.312021566634993
],
[
4.906069564091234,
8.101858311279234,
1.740260859262193
],
[
4... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__2412",
"CA-9_training__24275"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1100760797486687365957911 | 1100760797486687365957911828042181538063123585670643369765171709434945340999488444746757844310711629231167378457784909093583346355888771919343323506166638 | 2025-04-17T17:45:49 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -382.42991 | [
[
1.14677855,
0.16102283,
-2.03927014
],
[
-1.994039,
0.00375821,
-1.65876131
],
[
2.30821504,
-1.07069961,
1.68132794
],
[
0.98190181,
-3.2871755,
0.64384336
],
[
0.23872699,
-2.78418525,
-3.93581893
],
[
1.40642819,
0.23559336... | [
[
-2.6338310660164215e-15,
-5.25994160100004e-19,
3.992279752779185e-19
],
[
-5.260010329866059e-19,
-1.4587930137347551e-15,
-3.420314759374301e-18
],
[
3.992334623344566e-19,
-3.4202961417621883e-18,
-1.2964226645590078e-15
]
] | null | null | null | null | null | null | 7.205574 | 3.570307 | null | CO_1129633243829244067979085 | 11296332438292440679790856763794829268250548842413996796017718567037043950028155116644842272128700476949035515631797290179305913999132590424847631298793399 | 4832878915844135722628481144782140084691558935800646825070039532710323538453348667745720954958704747721156808564202610313943448817681824834260201307918226 | [
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] | [
[
0.5535527311542888,
5.512563765380291,
4.75593328761699
],
[
4.700773460453202,
6.027934675397224,
5.148125100952673
],
[
4.850006520816012,
4.695384126763836,
5.741375061122078
],
[
3.077344781598978,
2.9470438091543127,
5.813764140605513
],
[
2... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"RR_validation__2537",
"CA-9_training__17239"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_5471038075164971157610709 | 547103807516497115761070992706887454122471455885681694545807443745254670531778174581869584391922414581073603479749514550947527553573378868667467415344561 | 2025-04-16T18:01:59 | DS_mr2qaiqh2sx2_0 | 1 | VASP | DFT-PBE | -383.31458 | [
[
-0.03984457,
-2.63487463,
-1.11347407
],
[
2.2878928,
-2.21636216,
0.32470062
],
[
0.32312382,
1.19159725,
-0.43024184
],
[
-0.18508784,
0.48906568,
-3.95856769
],
[
1.56460283,
-0.12733974,
-4.1907626
],
[
0.6033674,
-1.79417... | [
[
-2.2958077683165694e-15,
-1.505126388851046e-19,
2.953133356920559e-18
],
[
-1.5051491186322859e-19,
-1.4956313252346445e-15,
-3.729468852939206e-19
],
[
2.9531486119370497e-18,
-3.7294372191810347e-19,
-1.2608980922271381e-15
]
] | null | null | null | null | null | null | 6.366051 | 3.261498 | null | CO_1278666985505058995891400 | 12786669855050589958914000269582594534087420116273854036011233977629649653970372253564404509508003694309118065222693989700450904422301108238138352514982907 | 1362843292009652832098783568248809292698304936730481915499286627634405291803208058763437958464365503439836053793266396322946104162571407910800698574463438 | [
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] | [
[
6.255620146065609,
5.382549221262384,
5.466493930922581
],
[
3.9319229218724927,
5.880433464796532,
5.78913615068782
],
[
4.181849542673035,
4.502913857674452,
0.174999148156305
],
[
2.4936276420211856,
2.7052754550766953,
0.4057117212707658
],
[
... | [
true,
true,
true
] | C50 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50 | 1 | 3 | [
1,
1,
1
] | [
"BR_validation__3229",
"BB_training__17565",
"RR_validation__1351",
"CA-9_training__35508"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.