CA-9 -- ColabFit
Collection
Datasets from CA-9 in ColabFit format • 9 items • Updated
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_1000932321709422000728797 | 10009323217094220007287972118588360937398768753118402361851047899543821752619058002491797334861843611617973015598933856613780316878238550514513590563849640 | 2025-04-16T18:34:51 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -389.975876 | [
[
-2.79179612,
-4.13604372,
0.33845839
],
[
-5.28815751,
-0.61806681,
0.43526155
],
[
4.82509765,
1.64205914,
-2.68775034
],
[
-2.07997507,
0.63997409,
3.30194246
],
[
4.23510071,
4.43652596,
-6.16904666
],
[
1.20695101,
-4.1282... | [
[
-1.567044923610946e-15,
-5.470188741983866e-19,
6.198910203924596e-18
],
[
-5.470189197285042e-19,
-1.377024247613851e-15,
-6.1129556530806364e-18
],
[
6.198967642769626e-18,
-6.112921911416509e-18,
-1.464223308818316e-15
]
] | null | null | null | null | null | null | 8.699194 | 3.506928 | null | CO_6666414742500069739725893 | 666641474250006973972589391109237007076027191733540856902545652478314526305270202281653188678420952545644426722808426729643540973014454614730276912701524 | 4778754547441914694173378074398801815605972552374623883733508751032345687317106094812854181365487393243091921670253787701716949483707217513487788929861214 | [
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] | [
[
1.6705508903832869,
4.270749065880224,
4.966983320789496
],
[
5.672041028311719,
4.708071624009026,
5.59436501436714
],
[
5.618812122058706,
3.3819878352407398,
0.08922220350411059
],
[
3.9570264671487854,
1.6381999091344193,
6.213769512260329
],
[
... | [
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__2185",
"BB_training__8167",
"RR_training__3833",
"CA-9_training__4908"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1001321849990841096007403 | 10013218499908410960074031672235319293161118934231905087289984038458974352544286144829796124635485015992169188887550164006130117487332410687608654598689886 | 2025-04-16T18:29:58 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -407.11711 | [
[
0.63383672,
0.4703815,
-2.52497646
],
[
4.68605375,
-2.12708086,
0.97704343
],
[
-2.07948434,
-1.35201902,
-0.46135144
],
[
1.72534269,
3.09660144,
-0.3370611
],
[
-1.38342373,
0.81780018,
3.4592063
],
[
-3.61085797,
-2.053669... | [
[
-7.842571452892065e-20,
-1.0123083318136138e-19,
6.633468470211472e-20
],
[
-1.0123086390469903e-19,
4.5800439558863905e-19,
2.4823817188907174e-19
],
[
6.633471468941374e-20,
2.4823813836757393e-19,
9.256184389259765e-19
]
] | null | null | null | null | null | null | 7.771444 | 3.156728 | null | CO_3820692380529486383031620 | 3820692380529486383031620460337607073330352727650303592688409586440161571174204558084702589765657091407871306132208360419054277530794444928188301833705394 | 957432677843262250406412821667789199069596332239292407317714336706033170211967735204196878100600735467157429349008529398606065976171076296203205263085310 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.265173551934324,
2.5041310406377417,
6.174360274455315
],
[
2.9909812590120537,
0.5343701409129938,
5.1042409521403505
],
[
4.560021190374192,
6.409697566111951,
4.628292377514223
],
[
6.926142004481196,
4.337677693823408,
0.4879973174320748
],
[
... | [
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__2154",
"BB_training__14668",
"RR_training__8724",
"CA-9_training__1724"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1001469199740584987690717 | 10014691997405849876907177684788997454737917429141634533560662710668122965049734138597165973058588946262923298912538928413991797358534537061472567900419590 | 2025-04-17T18:06:06 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -627.429704 | [
[
-2.34358463,
0.67887538,
-3.22683585
],
[
-2.23673956,
0.38162349,
2.30914015
],
[
0.37586518,
-2.04695843,
-0.22498264
],
[
-1.34117858,
-1.10387278,
-0.52835141
],
[
0.35774287,
-2.91082116,
1.1846478
],
[
0.0287034,
2.01222... | [
[
-6.39721340845902e-20,
1.739912340829917e-21,
5.492203750266744e-24
],
[
1.7399124175618233e-21,
-3.3035075624567914e-20,
-5.550266319027923e-22
],
[
5.4932377157310404e-24,
-5.550407424666545e-22,
-2.122552584938067e-19
]
] | null | null | null | null | null | null | 6.358665 | 3.087667 | null | CO_5859576722474154728089098 | 5859576722474154728089098560140648885045707080900333322643794662825005648361970884561260892614918565991641977752927974808848996675876322157994168640415253 | 12783613465603906300938706835327177109936623944008356511136599711469666545760258030766105075454547403585905783305503847998681267059396798329802786209608500 | [
[
3.76983526,
-6.52954602,
-2e-8
],
[
3.76983527,
6.52954602,
2e-8
],
[
0,
2e-8,
8.37432626
]
] | [
[
6.92500567623423,
0.6385939105343935,
0.1164118462693236
],
[
3.0582365589577227,
-2.9015393185848373,
3.675298172203454
],
[
3.0471553543991887,
-2.884800947891594,
7.88837716224502
],
[
5.557810868473008,
1.4119274273343332,
3.6708267976523383
],
[... | [
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__2635",
"BB_training__772",
"RR_training__15218",
"CA-9_training__30671"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1001486419973819872791649 | 10014864199738198727916493022476454421841834508577568847004870507303726328695199693635682188245843540353144697866730002002814363125331292698650465103338254 | 2025-04-16T17:15:37 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -618.839352 | [
[
-2.98814312,
-2.69019509,
2.06371392
],
[
0.76066125,
-2.33142572,
0.80347951
],
[
2.53423228,
0.63463746,
-0.81742013
],
[
-1.31722647,
-0.88583853,
-0.33618726
],
[
0.47725214,
2.25747171,
-0.27093577
],
[
1.74838091,
-1.484... | [
[
1.6131524888457283e-23,
-1.0664680618800574e-24,
-5.786562449387278e-25
],
[
-1.0664703688683143e-24,
5.027922900207677e-22,
-2.7606679369216827e-25
],
[
-5.786583526126386e-25,
-2.7606749334577878e-25,
1.9205955370141584e-23
]
] | null | null | null | null | null | null | 5.515712 | 2.760367 | null | CO_1293739415244541371458945 | 12937394152445413714589454002898847718219450043973147294962158880207319561137603833433028696344310515334388809971939205414766118343338315623957703940853340 | 6248849961640636575280938896066426932067568131617004729698187301918227227361399972658472877592655494215411406121805465839919409900994976375655568971617569 | [
[
14.62153329,
1e-8,
0
],
[
1e-8,
14.62149288,
0
],
[
0,
0,
14.99720869
]
] | [
[
0.9564830992683361,
0.4060368109227574,
7.510479284812829
],
[
14.074499768493295,
3.9079424119812014,
7.418967067246884
],
[
9.199726195393024,
13.560852132215562,
7.4526618958990545
],
[
9.203898007875075,
8.59502454233491,
7.498123534489399
],
[
... | [
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_validation__2011",
"BB_training__13440",
"CA-9_training__261"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1001594489989428008779943 | 1001594489989428008779943894460637666910618814536553879813255912463365257727530681301569666019869818233293308425898338921888254935480336648968502104852388 | 2025-04-16T21:51:00 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -617.815413 | [
[
2.43132121,
1.92571429,
-0.40272148
],
[
-1.59703772,
-4.0420938,
-1.14259124
],
[
-0.4923578,
-3.76385525,
0.33963369
],
[
2.074823,
0.57976183,
-0.83095808
],
[
2.66000404,
0.45175947,
-0.67287154
],
[
-3.08083441,
-4.031957... | [
[
2.1690240018826707e-22,
-2.3302908555116222e-25,
5.134584296071024e-25
],
[
-2.3302887353020304e-25,
-2.3982505383666087e-28,
7.327540494164317e-25
],
[
5.134581272812212e-25,
7.327552469682027e-25,
2.9732916904344274e-23
]
] | null | null | null | null | null | null | 7.92473 | 3.177682 | null | CO_5690328495825003736992003 | 5690328495825003736992003473826898068759046476619460706036206468484946260670738814939433300821477064770368853969688220498166010855009700005986100537521933 | 2966654321365831438468864168962315116086657040000642500029063493394863770418782182677128837921404100399261354882380674750238379848826496632787171447049197 | [
[
14.62153329,
1e-8,
0
],
[
1e-8,
14.62149288,
0
],
[
0,
0,
14.99720869
]
] | [
[
0.7663813808253939,
1.0079451866908224,
6.446211068508019
],
[
13.936775306579472,
4.477215030817214,
6.559970145444711
],
[
9.106280707633363,
14.175048995525799,
6.937804272213356
],
[
9.082469244907008,
9.301814787372258,
6.694226207442199
],
[
... | [
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_validation__780",
"BB_training__11860",
"RR_validation__445",
"CA-9_training__17558"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1002213803356234711135165 | 10022138033562347111351656716887657343379287958271717172605728994135064734870121025064877788980572276604494473839607983947225482919311053677164982195425033 | 2025-04-16T17:47:42 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -411.48738 | [
[
0.22082122,
-0.09509432,
0.57535172
],
[
-3.66251615,
4.56984237,
-2.88360057
],
[
-0.0619633,
-0.48869273,
2.320466
],
[
1.62948119,
2.35952007,
1.09028487
],
[
-0.88960051,
0.31652204,
-0.59966207
],
[
-1.60766258,
-4.441803... | [
[
6.24817587578172e-22,
-7.893024800675896e-22,
3.436635036223285e-21
],
[
-7.89303006077507e-22,
2.577833824101214e-21,
2.1749695083682985e-20
],
[
3.4366333987887826e-21,
2.1749681881215396e-20,
3.6528774179998175e-19
]
] | null | null | null | null | null | null | 6.527835 | 2.896305 | null | CO_8093673332846592142414920 | 8093673332846592142414920204494381953751955905647282241930412089297437897615205938816334889894197201918152788190248894308014783101372576704856117744535252 | 3462603141593030993490355109703655230938398197207594999366642012693277401866740580643149016544859345157522367280332592439688383557466025989418139855056677 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.180669477865443,
2.9378978346766282,
6.363346390497945
],
[
3.295786476297573,
0.4573923085743384,
5.388845696339468
],
[
4.580372643455477,
6.525791190853941,
5.12268414178841
],
[
6.651476247970451,
4.709125512568859,
1.0049091276972457
],
[
... | [
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__1700",
"BB_training__9670",
"RR_training__2305",
"CA-9_training__30312"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4910208031344677628013623 | 4910208031344677628013623634710391893296066268684212191981593748278480121814476564305834615563208730199557724401961451588591519313240394569540400791797061 | 2025-04-16T19:57:46 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -568.584676 | [
[
1.66553145,
-2.05451286,
0.29357098
],
[
1.00402038,
2.72460451,
-2.14914478
],
[
-0.5107602,
-1.03613988,
-0.03416556
],
[
-1.23218727,
-2.27953018,
1.01144074
],
[
0.27945011,
1.41776631,
-7.28638308
],
[
0.43400707,
-1.6559... | [
[
2.1520253614973e-22,
-7.81998420802371e-24,
2.4182545146977014e-22
],
[
-7.819986529971913e-24,
8.323132816901581e-23,
3.1967166102596785e-22
],
[
2.4182533480134254e-22,
3.196718911019258e-22,
-1.9218154218951367e-26
]
] | null | null | null | null | null | null | 7.566716 | 3.216337 | null | CO_2934216460217315371563864 | 2934216460217315371563864439849909733217202309633256530543390209656978933388683037211367410676451862166245928698586724730992910689259430994795014539324960 | 547903721858673500154825944070055865426855030088826724676025877693384048791300641682896278527069576783379127395315889620520255817642951072368800708473828 | [
[
16.4969479,
0,
-3e-8
],
[
0,
16.4969479,
-3e-8
],
[
-2e-8,
-2e-8,
8.53824737
]
] | [
[
11.032493922447237,
8.75521531171732,
2.5923786175188273
],
[
4.749072402966213,
9.172880589302414,
0.5308929126864829
],
[
4.725155777948239,
9.206782467284361,
4.72764214383652
],
[
4.650907312989253,
7.961452294128712,
1.1704119122046872
],
[
... | [
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__308",
"BB_training__11187",
"RR_training__1618",
"CA-9_validation__418"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4906361786326482854254513 | 4906361786326482854254513732671447153723918956801099209066902540094173071749418874511475908310894100709733247933289812686396565101183334625801813505082954 | 2025-04-16T16:29:01 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -556.202711 | [
[
-0.29351228,
-0.1042645,
-1.21372254
],
[
1.59692002,
-1.04748099,
1.57188522
],
[
2.81788645,
3.29838489,
0.94657078
],
[
-0.45593772,
1.33368819,
-2.47860051
],
[
-0.35698781,
-2.63117702,
-0.50408404
],
[
1.72596702,
0.5055... | [
[
2.0475077609074617e-21,
5.279993154162124e-24,
9.416798259193404e-22
],
[
5.279791755830957e-24,
1.005413924000237e-25,
-1.4029598991972854e-22
],
[
9.416213962066458e-22,
-1.4029618803363497e-22,
3.906621286476472e-24
]
] | null | null | null | null | null | null | 4.515116 | 2.314726 | null | CO_8220403847475420770506786 | 8220403847475420770506786760462064410843600556938141815972468254330121134328199409873330194741484060729039501077190674059173522090167758556080396394739520 | 5097647715257392998987587155765586963132939554260204460056362148831796859421872087648350449641573161475710699054390152757533782534857241046605610758702308 | [
[
15.89098734,
-0.14601401,
0.24820595
],
[
-0.12007832,
16.77137838,
0.09994077
],
[
0.13687204,
0.05678942,
8.46736428
]
] | [
[
11.149503915428577,
8.325216228452357,
3.136077172441829
],
[
5.118849047940739,
7.14101443182611,
7.7961214260362794
],
[
4.9649344511284985,
9.507065660698636,
0.7726086572009561
],
[
5.169611312009222,
9.567434685255266,
5.054678393803665
],
[
... | [
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_validation__3461",
"BB_training__4735",
"CA-9_training__15685"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4908994493925547177744450 | 4908994493925547177744450560048370972961535131933240815462540859341703170661088676745903445175240709571729162415511365533843881807185085085118767950283473 | 2025-04-17T18:48:22 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -398.620789 | [
[
-1.75249305,
2.20140362,
0.13283833
],
[
-1.34291206,
1.04834412,
0.40860539
],
[
1.74160623,
1.00354884,
-0.16175457
],
[
0.17164405,
-0.26262658,
2.51092981
],
[
1.48292122,
-0.01347205,
0.41163607
],
[
1.53517689,
2.0625399... | [
[
-1.7617575924215194e-24,
-4.1211609742417804e-22,
1.1856740162098318e-22
],
[
-4.1211167983836546e-22,
-1.7989360280531863e-20,
-3.9633338447290528e-22
],
[
1.185679798324383e-22,
-3.9633551505326257e-22,
6.537931872075097e-21
]
] | null | null | null | null | null | null | 7.721229 | 2.435947 | null | CO_1940789522956723353580054 | 194078952295672335358005405498972996853604415685259249671786695553767060833590487942859735209295731483748961317261292626561767083171903797536173056461759 | 9859824042738198637907699054126704039870992761685803202907320406597274633787154322577014690719978955794227977624885240512018623338630729293911358350316068 | [
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] | [
[
0.3646061964894755,
7.409491143163708,
9.651986940430296
],
[
7.105149830952747,
9.125870634279064,
7.930628885111153
],
[
1.538733806114519,
2.6895416299868904,
9.361160743602941
],
[
4.006904166232968,
4.848737292277123,
6.090091104140859
],
[
... | [
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__3848",
"BB_training__18385",
"CA-9_training__18227"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4915639607112108791618295 | 4915639607112108791618295266539862657482148774363074320203875877843201095250086345478178218280012621482841999246342679920242002475868919860943204678855805 | 2025-04-16T19:03:50 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -618.909113 | [
[
0.35017572,
-3.07520641,
0.36961311
],
[
-0.69837454,
2.03398572,
1.7330283
],
[
0.16799285,
-0.79977731,
0.01002956
],
[
-2.8964287,
-2.03740502,
-1.10763896
],
[
-5.41540343,
1.6665793,
0.61908699
],
[
3.97780163,
-0.2882553... | [
[
3.175740493034406e-23,
-6.042002349741958e-26,
-1.703946679267949e-23
],
[
-6.042000988525935e-26,
1.8708830595827031e-22,
-2.8391516026171136e-27
],
[
-1.7039507379614083e-23,
-2.83921896010982e-27,
2.006346571044801e-23
]
] | null | null | null | null | null | null | 7.498885 | 2.897668 | null | CO_1133230189018409738151341 | 11332301890184097381513412590405716588232091853685765451052228935730682398573196331895464463241312880702375662873086685558553408395684424251239064046385358 | 899191432786668248962690168213563356259284931668089370484728534448752849803145564914164559169110319774350261002415474063272519065681888651299201718548607 | [
[
14.62153329,
1e-8,
0
],
[
1e-8,
14.62149288,
0
],
[
0,
0,
14.99720869
]
] | [
[
1.1176047930731545,
0.6199920928414906,
6.9763475484629165
],
[
14.416234098279256,
3.8310523676068655,
6.612842204792958
],
[
9.461266971327827,
13.574385932419094,
6.717044310491947
],
[
9.499299476954366,
8.807664474845996,
6.954998272032267
],
[
... | [
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_validation__2281",
"BB_training__14178",
"CA-9_training__15784"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4914557135380838481267194 | 4914557135380838481267194915031116793088781929255489140786390020714757152535916740116079481146760860212939765512888721871391739529293436480135075512923660 | 2025-04-16T18:31:06 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -389.665589 | [
[
-1.31036449,
1.15628114,
-2.36869921
],
[
4.21234465,
-0.99288172,
-1.12870312
],
[
-3.10374395,
-1.31171917,
1.54744738
],
[
-6.47391825,
2.56078076,
4.87745906
],
[
2.06817701,
0.46890683,
-0.66738296
],
[
0.17173391,
2.4676... | [
[
-1.6224397148837995e-15,
-2.0876260062111837e-20,
1.2253101833152241e-18
],
[
-2.0876253649983257e-20,
-1.3534453615951485e-15,
-3.920850966339801e-18
],
[
1.2253149970858058e-18,
-3.920831874585553e-18,
-1.4954402501771614e-15
]
] | null | null | null | null | null | null | 8.500519 | 3.606686 | null | CO_5146527416022611254365022 | 5146527416022611254365022322975656521269670784525120712179577587803439952344877920812240430211960081978740605734302933257844167871262124422099200348585131 | 3280465923214435315678212698622781833627713664318906591590252543011330272380291514589071723172194548096532838703159331983826211327265780373581932430171525 | [
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] | [
[
0.772871234521518,
4.578546796175563,
5.387812176555765
],
[
4.619669747204754,
5.215600653855135,
5.923884597909537
],
[
4.907670377293886,
3.9132877728349547,
0.37218915942365516
],
[
3.2976423399104062,
2.04226984413144,
0.3087652676865174
],
[
... | [
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__2297",
"BB_training__18671",
"RR_validation__7",
"CA-9_validation__3462"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4922766701285421967336858 | 4922766701285421967336858421208867040689696727201901698250153026273860741828899260098170552276009608283322638953101569621830048186401993230379769465314838 | 2025-04-16T22:03:29 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -401.894218 | [
[
-0.71580752,
2.44317598,
-0.15032261
],
[
2.25682718,
-0.31686065,
2.62813176
],
[
2.24975648,
-1.16636914,
0.10870747
],
[
-0.69179853,
-1.61300706,
-1.89116199
],
[
0.45698262,
-0.80128226,
0.77111601
],
[
1.29528396,
2.1273... | [
[
4.273794101965552e-20,
-1.0963899034337404e-21,
4.257913584250812e-22
],
[
-1.0963907744778887e-21,
2.1096191382886906e-21,
-1.1086554179713795e-23
],
[
4.25793541608323e-22,
-1.1086600478611118e-23,
1.4346741537406523e-21
]
] | null | null | null | null | null | null | 6.192177 | 3.028236 | null | CO_1202764922422184516226007 | 12027649224221845162260077509721419893456795030402256421454262097424911774522671597200909524857638801017846812053534414465708178078954439932761982622569206 | 1674854937254754323316639068341578940403247049385650682972678559348709856332271462445927781410468373004027096539576452693707130004863616739958059670563179 | [
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] | [
[
9.060691326072464,
7.54104414742119,
9.928941753613676
],
[
6.0631163217428306,
9.072766981810696,
7.93256358361425
],
[
1.323903445670183,
1.806509266663451,
8.829540462484802
],
[
5.8057098061379975,
4.832418887180199,
4.547201267918911
],
[
9.... | [
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__865",
"BB_training__5239",
"CA-9_validation__4085"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4921211208974072032955686 | 4921211208974072032955686382180107659511981895188429088944454262492942591755847404301898539622159474717641207930400724068556733461233402809504424257770125 | 2025-04-16T21:57:13 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -484.504729 | [
[
-2.54675327,
0.79273094,
0.22243753
],
[
0.4464138,
-1.23824258,
-0.80684942
],
[
-1.33378491,
-1.98346173,
0.70314184
],
[
-0.93023647,
1.85026754,
-3.18247017
],
[
1.67206182,
-0.52228196,
-1.73654162
],
[
3.87773118,
1.0395... | [
[
-5.757142155622521e-20,
-6.812950509231764e-23,
-6.475838134811925e-25
],
[
-6.812954540013966e-23,
-5.75613135978702e-20,
9.197454088676014e-23
],
[
-6.4757816686939565e-25,
9.197447784143965e-23,
-6.43756906382764e-20
]
] | null | null | null | null | null | null | 6.989647 | 3.078475 | null | CO_2275772432872715220593297 | 227577243287271522059329786421755460490601558668877245817341493507112655453736898436897789299918854388500392165489086175188910163374036154838423128457512 | 10501871425477394509480574575343567791793427894325741126358770676875378397611382217634398256843536305162282677925142235749097668044972697739094143245899804 | [
[
-4e-8,
5.36012377,
5.36012377
],
[
5.36012377,
-4e-8,
5.36012377
],
[
5.36012377,
5.36012377,
-4e-8
]
] | [
[
4.198228118568613,
5.046153929853276,
1.036966619453387
],
[
3.303787584577897,
4.186560150364989,
2.0118475556987407
],
[
6.920150851625568,
6.0204080266535405,
3.6816890437108167
],
[
3.3362826383187465,
2.3637410774162513,
3.8132080697078785
],
[
... | [
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_validation__2760",
"BB_validation__3418",
"CA-9_validation__4193"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4925328313462150859449537 | 4925328313462150859449537317222067054736016680275779634325324850957825048083750368676625028819204847475480729856793022221132985379980894562585527748486596 | 2025-04-16T18:31:36 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -534.796924 | [
[
-2.70487143,
0.91794586,
-0.85637189
],
[
0.37451447,
1.25664287,
2.21913992
],
[
-0.54194656,
0.70607135,
-0.8949917
],
[
-1.69593969,
3.66941222,
-0.03118861
],
[
-1.43537072,
2.77455531,
-5.12801977
],
[
-1.17486324,
2.1115... | [
[
-6.495983275975544e-26,
3.7220937320020783e-25,
-2.4672886007811627e-22
],
[
3.7221315469285356e-25,
3.2809469065335098e-22,
4.358555547572427e-24
],
[
-2.467289052876305e-22,
4.358550436718342e-24,
1.2692256382075721e-23
]
] | null | null | null | null | null | null | 7.697949 | 3.228362 | null | CO_9759320168349604033130082 | 9759320168349604033130082067967953200106411048049578574460336857954549911021025817950968060305478395240371720954144302484694472229663967916226762996128149 | 12376532918995215406098399969035386957140422777519775059059716286488179308030701476666964757030036686990533096180328399929712162322638274616358569312691625 | [
[
16.96531538,
6.7e-7,
1e-8
],
[
6.7e-7,
16.96532004,
-3e-8
],
[
0,
-1e-8,
7.41033976
]
] | [
[
12.03372743846499,
9.554425918842169,
5.98223878315448
],
[
4.938560742234723,
9.048963439798317,
4.770918039576797
],
[
5.125844030595628,
7.7441825647606315,
7.305546207300994
],
[
5.200550790569137,
7.584599139728485,
2.3348634762594136
],
[
5... | [
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_validation__2362",
"BB_training__7712",
"CA-9_training__13437"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1002918746211834776754671 | 1002918746211834776754671013556268626384112727337006207832492705467204022908150942453757422466068914941168917117804530300102239805193934389060034346316543 | 2025-04-16T21:13:40 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -403.028888 | [
[
-2.71247015,
3.93553737,
-1.37982517
],
[
-1.89446406,
-0.42050725,
1.82731607
],
[
0.50334455,
-2.04728218,
-0.94352658
],
[
3.07675451,
1.52336855,
0.3264448
],
[
0.27771158,
-0.83211358,
0.99650677
],
[
-0.09326654,
-0.5010... | [
[
2.812752838167236e-19,
-5.286840361680765e-25,
1.5894497345259672e-20
],
[
-5.286531901632972e-25,
4.574709751780742e-21,
8.180625912896345e-20
],
[
1.5894496208907545e-20,
8.180625629683401e-20,
1.0962486646034517e-20
]
] | null | null | null | null | null | null | 7.076708 | 2.594787 | null | CO_1128987050169405370653656 | 11289870501694053706536565943777035820894084866232287239972333427074466161556733713001583587676226518368083151708797556326432823699593365033056769936587600 | 3771937821583992225013393110060666707144271860513705538980114964955833672869726687325907638998204235576314404261943710712420344019510792580683672883322093 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.449799962032269,
3.2783416260064366,
5.096892254637301
],
[
3.145268223278977,
1.6189681592708811,
4.7097314942500015
],
[
5.003026390034857,
6.41309731206816,
3.880489731597186
],
[
6.980948535585956,
5.603683250991271,
6.8276147911291645
],
[
... | [
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__1811",
"BB_training__11309",
"RR_training__1184",
"CA-9_training__24441"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1003030610639163377669636 | 10030306106391633776696360676740866776886306622662837624458144490570652882952911302159651842661793703467755089527642269329232615633654989675717016712654982 | 2025-04-16T17:58:24 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -413.478605 | [
[
-3.71742652,
3.34461653,
-1.55402036
],
[
2.31250762,
-1.39534867,
2.41020901
],
[
-1.32155231,
0.20217466,
-0.19654771
],
[
3.78591681,
1.87603719,
-0.24211754
],
[
-0.14999623,
-0.07509426,
-0.78512372
],
[
-0.72732133,
2.44... | [
[
-3.689427591922155e-21,
5.311031098847783e-21,
2.940272188062476e-21
],
[
5.3110415222831996e-21,
6.120926512938852e-20,
1.1050815490235768e-19
],
[
2.940272502557386e-21,
1.105081684743874e-19,
3.328245244496195e-19
]
] | null | null | null | null | null | null | 6.520346 | 2.718729 | null | CO_3615102297538126931837606 | 3615102297538126931837606684446941130240768813091284515601101388606047552180774445969122480880702454237923776649827882701877625888691036692201670906151589 | 5872765966480926864188763193077225927832220938678923284236485054346538067624813965160397407045682649086620209934556985332664720349800578621462864591594532 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.467306821964161,
3.0496446787571094,
6.9072380245231235
],
[
3.297627100058723,
0.6167367061887699,
5.606742498996835
],
[
4.735385564578049,
6.58255237367817,
5.642831554843084
],
[
6.882912879475668,
4.683631303411863,
1.4413638255631047
],
[
... | [
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__2802",
"BB_training__7732",
"RR_validation__1930",
"CA-9_training__16985"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1003055611107931628852757 | 10030556111079316288527571619140522213635985655904140889303147189939687323958873373467043057238866513224697288753662202174243840650610484644526095674095046 | 2025-04-16T16:32:30 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -194.825908 | [
[
-0.03027857,
-0.22655645,
-0.07719628
],
[
0.41375519,
0.81574307,
0.06611707
],
[
-0.20915873,
-0.29188151,
1.61082357
],
[
-0.40297237,
-0.22279867,
-0.42564568
],
[
1.79616091,
1.51644725,
5.88183115
],
[
-0.4228993,
0.3173... | [
[
7.14797061795047e-25,
-1.453657191787379e-27,
6.477190772891427e-25
],
[
-1.453660216960228e-27,
2.6166496146357547e-24,
8.23663020060676e-26
],
[
6.477198714571272e-25,
8.236681523013338e-26,
1.7226535140990523e-20
]
] | null | null | null | null | null | null | 6.467954 | 2.678135 | null | CO_1289167975563652006785323 | 12891679755636520067853231322242746259276015803445943022071025682507015605566641369228525233996820457028343624398304035383541655263986345827518376857235996 | 1314126469372665451812373804819517149842560185353125506662999697363699490682031823396487889033506634801993420986405911088686031567322505242192562266371001 | [
[
10.05563493,
0,
-3e-8
],
[
0,
10.05563493,
-3e-8
],
[
-9e-8,
-9e-8,
30.85571383
]
] | [
[
5.322598112582685,
4.80287754848675,
30.60803375064967
],
[
5.288465083119992,
5.154495467849191,
24.143282513081708
],
[
5.669340363779899,
5.3388733852292685,
21.557133998519255
],
[
5.854387282530083,
5.036592761134322,
18.97845472863976
],
[
... | [
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_validation__2548",
"BB_training__16746",
"RR_training__13339",
"CA-9_training__35994"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1003176669792855205751604 | 10031766697928552057516046092156834537248001977559045979659186382066127274340389280388571395823347091198549247639942650885988230617189708553393474379952778 | 2025-04-16T18:04:40 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -415.116728 | [
[
-0.31285398,
-1.19435752,
-0.91360614
],
[
1.20702552,
2.12566155,
-3.33404046
],
[
2.52982901,
-0.48158083,
-0.85368741
],
[
-3.36302354,
-1.07933025,
0.40596255
],
[
4.20542914,
0.10424703,
-2.27320406
],
[
0.01244931,
-1.28... | [
[
-3.7275387426236818e-22,
-3.3439938911711545e-19,
6.002521788072422e-20
],
[
-3.3439943554119777e-19,
1.2530478572704108e-19,
1.9470585531454742e-19
],
[
6.00251943892094e-20,
1.947056971237421e-19,
1.1466076734648544e-18
]
] | null | null | null | null | null | null | 8.523474 | 3.019933 | null | CO_7819819474750177897791440 | 781981947475017789779144041856897462324909452721234294173077801857697151266548343992014955593469313355980002641443358529011395762336060830069320251906403 | 12999074194828852711918743373511004458533371007380521019923545405536707423150912792449526688085941527524764132270271052681026439626422594998886036898065959 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
7.4992487432935695,
2.383812513517928,
7.501541751965858
],
[
4.042611637762444,
0.0956512189011816,
6.043773918240207
],
[
5.349096247875676,
5.939003793114457,
5.534890770528571
],
[
7.7718407451687135,
4.1751236232820395,
1.2753234968940899
],
[
... | [
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__2905",
"BB_training__4974",
"CA-9_training__24211"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4933492087960769205031060 | 4933492087960769205031060949117720191247903171138849918667831169100671824448648433264725677118696651850417238628105799928234438616019649888648920140649958 | 2025-04-16T16:29:37 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -383.712158 | [
[
1.72286003,
-3.71190115,
1.56669237
],
[
-0.42895909,
-1.36206139,
3.03691569
],
[
-2.95290978,
-2.101603,
-0.34996467
],
[
1.72473221,
2.28460689,
-0.6658389
],
[
0.74093519,
0.20254077,
3.20668401
],
[
-1.18163521,
1.4460936... | [
[
-2.2890267886197256e-15,
-2.4837285617652922e-19,
4.876134119305406e-18
],
[
-2.4837403171817535e-19,
-1.5116591035989867e-15,
-4.957735881660519e-19
],
[
4.876126813353627e-18,
-4.957796538087752e-19,
-1.6623313991897547e-15
]
] | null | null | null | null | null | null | 5.694755 | 3.169712 | null | CO_9491623806044631881663371 | 9491623806044631881663371352933126350694715382658049667515455013718698241875395577289259498021200123382141066966801489495833433178903169167711358014806902 | 10357587806178979397500510209571700750687642721832174188557568752921477597184948950552140736911157280913504623797056836693356265420580030281172183920572192 | [
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] | [
[
0.5236384361499323,
4.718262833246259,
5.6005697656353854
],
[
4.560911345565233,
5.125734096756352,
5.942456809498876
],
[
4.875315997422816,
3.846551042636913,
0.370679227103889
],
[
2.9424278508284285,
1.9792964586485178,
0.440728292263248
],
[
... | [
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__1444",
"BB_validation__2685",
"RR_training__12951",
"CA-9_training__32099"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4936170747278952578393191 | 493617074727895257839319136004810271502980057737320238745417044932692725038909084849925195414066821583024091628740142984358965641059854476876299372811803 | 2025-04-16T21:43:16 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -398.290634 | [
[
-0.64024464,
-1.61273793,
-1.96001438
],
[
1.50527607,
-3.21312471,
-0.64524072
],
[
2.98910518,
-1.6303493,
-4.60806539
],
[
-1.10523471,
-1.06814863,
-1.61453208
],
[
1.74433851,
0.74623043,
2.0352189
],
[
0.34020053,
-1.709... | [
[
-1.651839392569308e-22,
4.0375925581977865e-21,
-4.6216196298206715e-21
],
[
4.0375881497528646e-21,
1.771410641870246e-20,
3.1833425662374587e-20
],
[
-4.621639595970354e-21,
3.183342382724879e-20,
2.304706428006439e-18
]
] | null | null | null | null | null | null | 7.053357 | 3.472299 | null | CO_1062018699989163612934598 | 10620186999891636129345985324239348969175453691861616941223297848795009817682009050247566776767399417555977990712201128629350579918990275582974410400942259 | 1452283758051086439712457451265026514359242513204894428033345798788445393001340589579299281738558084916203413616183813099073532964387531916217336603701719 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.399866500573283,
3.76029696827563,
5.080832471347543
],
[
3.1621825818864115,
2.260318965917482,
4.683082652894743
],
[
5.068146900632507,
6.85288054788844,
3.83501232098508
],
[
7.02694462274561,
5.84180566363545,
6.929155419274029
],
[
3.4026... | [
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__1337",
"BB_training__16192",
"RR_validation__2143",
"CA-9_validation__706"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1004045314288916884789015 | 10040453142889168847890151330879926669661551314702158833469348836477364156878751087564981862577800379405854923627051617051457151991835325739032968985517638 | 2025-04-16T18:16:00 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -193.239267 | [
[
-0.0660127,
-0.72296997,
-8.82076357
],
[
1.55751879,
0.04330648,
2.56611194
],
[
-1.40353365,
0.02999668,
0.83362641
],
[
-1.17303955,
1.21928179,
2.17657325
],
[
1.7521264,
-2.14343634,
1.20960521
],
[
0.51308253,
1.5692917,... | [
[
2.2015386221690232e-24,
-1.262974690266489e-25,
4.245563251635194e-24
],
[
-1.2629715005670668e-25,
1.4214204997958804e-24,
1.7258724149135026e-26
],
[
4.2455341232904825e-24,
1.7258816645144577e-26,
3.680861557356637e-21
]
] | null | null | null | null | null | null | 10.055298 | 4.059395 | null | CO_1221669503924234937092141 | 12216695039242349370921413238038007643362175639698147373416677445067234905022108986962098950622489024946306719023195750104572895045225159251928276692119512 | 12667219938682599084266198688257751644012864651933386179331933087485207669229995179639197458620237422117087385835269872504387155683628082493242956366517633 | [
[
10.05563493,
0,
-3e-8
],
[
0,
10.05563493,
-3e-8
],
[
-2.1e-7,
-2.1e-7,
30.80062512
]
] | [
[
5.838802809676437,
5.331625845704884,
30.014354428767042
],
[
5.682867062388915,
5.321345165927617,
0.4787306953414095
],
[
5.996080272425272,
5.336649833858746,
1.7154977634047837
],
[
5.806837236249651,
5.38036921157866,
3.0424170305836498
],
[
... | [
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_validation__2164",
"BB_training__11622",
"RR_training__5506",
"CA-9_validation__3525"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1004493882400359586747539 | 10044938824003595867475394838890540563682170474597859266744150942794870033203563401050603148644329743407248783379706826813469253220967829038296967833820504 | 2025-04-16T22:04:30 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -413.517447 | [
[
-3.73325691,
1.76912625,
-0.9275785
],
[
0.40468266,
2.25930396,
-2.71212195
],
[
0.66309701,
-0.48090005,
4.13653505
],
[
-3.83831149,
-2.32515528,
-1.49833595
],
[
-0.61252052,
2.07578428,
1.13227064
],
[
2.19157773,
1.82825... | [
[
3.1679415522955687e-21,
-4.574115024510114e-21,
1.8927145951212887e-22
],
[
-4.5741111106658505e-21,
3.0102350711835876e-19,
8.95010214493267e-20
],
[
1.892711729423057e-22,
8.950111000994542e-20,
4.985101779845184e-19
]
] | null | null | null | null | null | null | 6.181713 | 2.791419 | null | CO_1090071933386875453270723 | 10900719333868754532707238898783226982289645842705923882002087812360363940206019636432410993838755280822608048829378697460094057594588534599444800194973395 | 2232193128252150045487163991016121169327360089182836149608927184355546280880575261894873717687402448880429835616005110244091801270840207462782106506992399 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.22727305333434,
3.103619868335422,
6.398323396213814
],
[
3.025176562632567,
0.7404685389176948,
5.31050325542311
],
[
4.4879968340441305,
6.706487284015759,
4.950782950513401
],
[
6.566100787786144,
4.651515939531784,
0.9173941763144391
],
[
3... | [
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__226",
"BB_training__10336",
"CA-9_training__12791"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1004396668790695474246799 | 10043966687906954742467998727496208435670484920512215255358821177034430495504912773781382659355597712526775113555452386560994320807488062973447931956440384 | 2025-04-16T17:32:29 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -553.39084 | [
[
-0.72126433,
-3.62936119,
-3.4369211
],
[
0.78340369,
-1.07119427,
1.48157693
],
[
0.72051083,
-3.04453673,
2.19171202
],
[
0.69511787,
-1.04134773,
1.71791014
],
[
-2.04690369,
0.32336288,
0.38208753
],
[
2.09880675,
-1.70612... | [
[
-5.313157501867942e-24,
8.956406797922726e-26,
2.094367010049e-23
],
[
8.95861849493205e-26,
-4.307439274948537e-22,
-7.523155330491985e-22
],
[
2.0945375143962704e-23,
-7.523193941206999e-22,
-2.132510192392421e-24
]
] | null | null | null | null | null | null | 6.453844 | 3.198318 | null | CO_5218492227808030126629039 | 5218492227808030126629039985687244613499630620844845909149133500242270212788624148933267862171899662430333612843753261101918173584414622193442511973051926 | 12644751777098168513563859481234727604540095915027573363391990204493818512686094722862756571171648165398270563082661519239882188052856183950972312219287977 | [
[
15.89098734,
-0.14601401,
0.24820595
],
[
-0.12007832,
16.77137838,
0.09994077
],
[
0.13687204,
0.05678942,
8.46736428
]
] | [
[
12.08305092603086,
8.21260372347571,
3.5172698681649672
],
[
5.951583024931188,
8.075327799377531,
8.218763986532098
],
[
6.17945038695214,
10.484047772699606,
1.177056978297385
],
[
6.1188359957867124,
10.530657163900111,
5.404625034758207
],
[
... | [
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_validation__2034",
"BB_validation__2430",
"CA-9_training__9735"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1004722325894381832839024 | 10047223258943818328390245204920008559676786391401927480223705332733459001842792720714515028861353911302764581426478806215384411422412435671135784822965282 | 2025-04-16T16:06:34 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -415.273289 | [
[
0.11985357,
2.22241628,
-0.56259875
],
[
2.99872367,
0.00438331,
0.8884135
],
[
0.63160671,
1.79128182,
0.03157973
],
[
-2.9792409,
-2.19473735,
-2.02761202
],
[
2.57947714,
0.45692922,
2.22540661
],
[
0.27576596,
1.57371693,
... | [
[
-1.5573764535778226e-21,
-2.190633200341992e-19,
1.1170932482391176e-20
],
[
-2.1906336158347273e-19,
2.9399615167470077e-19,
1.0203471343727674e-19
],
[
1.11709249280698e-20,
1.0203469599968641e-19,
2.1663218146149655e-19
]
] | null | null | null | null | null | null | 8.161731 | 2.979141 | null | CO_1284975952483648030704139 | 1284975952483648030704139125020902800296905605107289103381253455820425641725300961211392204284429660415170470440285988404674948403633772182007403717969451 | 2352550338983228162778790597133673218090212074665023710832095393134865654074967867245386579848611917990596420639566842426330557958491460887702440298945662 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.808950444335239,
1.6121635131044358,
7.112492155718203
],
[
3.6298136971410617,
7.484091033754752,
5.318381889536351
],
[
5.1586650375963075,
5.34073398614227,
5.334995715485904
],
[
7.199133024914246,
3.6690841964614225,
0.8868541110574427
],
[
... | [
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__2904",
"BB_training__10509",
"RR_training__5421",
"CA-9_training__27869"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1004632364790646370700331 | 10046323647906463707003315589491405384791096539883422972746972753589640540567577683014791163656368268516323728288104654170915225249353219122319183009673043 | 2025-04-16T21:04:14 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -519.545685 | [
[
1.41624345,
1.69028506,
0.77535329
],
[
1.35950182,
0.09810035,
0.42024224
],
[
0.9548451,
-0.31909008,
1.61556513
],
[
1.19940858,
3.33270337,
-0.19201508
],
[
-2.40668443,
3.04792488,
-1.09235392
],
[
0.65287761,
-0.36324134... | [
[
6.360052234828095e-23,
-1.0873371752685251e-22,
-1.3686710139449114e-25
],
[
-1.0873186537198603e-22,
1.6824850539514626e-21,
-4.031246691566936e-24
],
[
-1.3690524986715225e-25,
-4.03110711428097e-24,
-5.707734723137211e-22
]
] | null | null | null | null | null | null | 5.86956 | 2.696824 | null | CO_1115869194020735687194413 | 11158691940207356871944137662309405529709460747800966943035553786284278150028112432920707872421999013409862537336412641043641821268600440587539053295275281 | 7928861151008976689071518978498085010008130763222414299614751406190819972457790368052496250811909533617587431374264055384366684835470528004932681092722482 | [
[
16.43690953,
0.12594176,
0.00000423
],
[
0.13026125,
17.20214491,
-2e-7
],
[
0.00000154,
-1.1e-7,
7.3561753
]
] | [
[
11.318742128452746,
9.022597498761794,
7.2971764163093376
],
[
4.317327365842257,
9.303976816606507,
3.6276852254630287
],
[
4.303378618636507,
9.427557669631078,
6.063240638215261
],
[
4.562085493588793,
7.8210574881737465,
1.1781249098042579
],
[
... | [
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_validation__2092",
"BB_training__10202",
"RR_training__12643",
"CA-9_training__29599"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1005685679695307127741912 | 10056856796953071277419125293718480520337001737664570703124160632460561089849462033301706338171039514720380210749827061274228544590707415225949213688168327 | 2025-04-16T16:31:52 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -193.778508 | [
[
0.00573529,
1.01644992,
-3.6141623
],
[
-0.14906406,
-0.06429066,
-4.17703202
],
[
0.7015611,
1.17932874,
4.79745687
],
[
0.29454135,
1.1658312,
-2.00035682
],
[
-0.79789444,
-1.13889915,
7.17050375
],
[
1.36090443,
-0.1604673... | [
[
8.003646533365629e-25,
1.3605565235479567e-26,
3.057418327515008e-24
],
[
1.360552157023997e-26,
3.1354644551806938e-24,
-2.159044103504406e-25
],
[
3.0574057882352947e-24,
-2.1590274531001046e-25,
1.9738415240114825e-20
]
] | null | null | null | null | null | null | 7.304098 | 3.004978 | null | CO_9771520711868766920332661 | 9771520711868766920332661285561276278681741039514420232732084816728642034031735184274229045217040055969876880978608488597241076212330747278687016633547374 | 10474988620703630287587275493476959772830337943675244414286077552473473263764456196000020429032172942500829865611930419991343868475425540193556884106771539 | [
[
10.05563493,
0,
-3e-8
],
[
0,
10.05563493,
-3e-8
],
[
-9e-8,
-9e-8,
30.85571383
]
] | [
[
5.135631668878257,
5.036857077531503,
0.3583270658020298
],
[
4.729469218646461,
4.627135535872583,
24.646574692960947
],
[
4.476794952395568,
4.310658869328936,
22.011763018387306
],
[
4.230584950481189,
3.4774981381909305,
19.575194678336533
],
[
... | [
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_validation__2542",
"BB_training__14374",
"CA-9_validation__6797"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1003505148213025541509828 | 10035051482130255415098288051017438748732120022118544288484408239401422167433437602202041173435480348371258948444671215241096758604061041835753936078942175 | 2025-04-16T15:18:29 | DS_fgakfcwhn9zc_0 | 1 | VASP | DFT-PBE | -438.485312 | [
[
-2.24758211,
-2.06610129,
-1.13012724
],
[
-2.4094812,
-0.51615932,
-0.30423883
],
[
-0.0744898,
-3.01496462,
-1.96937932
],
[
-3.85122659,
3.18502529,
-0.95149369
],
[
-0.62145026,
2.97538558,
1.07015087
],
[
-2.47473125,
3.2... | [
[
4.102519356475728e-26,
-1.737046299666948e-24,
3.484970563612147e-24
],
[
-1.7369223889614217e-24,
-1.3048763837197878e-24,
9.572650569579468e-26
],
[
3.485062075419189e-24,
9.573446072507252e-26,
4.548784619546286e-23
]
] | null | null | null | null | null | null | 6.137983 | 3.107203 | null | CO_6913141583910968315539731 | 6913141583910968315539731869590491030642831437404426548142627495272655899158375607714194317169729551520758766841088254576768905308757012769868633415899921 | 56950487864510754876453952179377425645519451954830412144983327957483635944945501179797709137464315968349568499919316516068253553654038023465541811150877 | [
[
6.26941555,
-10.64660753,
-4e-8
],
[
6.08588066,
10.5417077,
2.9e-7
],
[
3.1e-7,
2.4e-7,
15.06497686
]
] | [
[
0.5099540465148068,
-0.3434123389318121,
7.830905740804763
],
[
2.861160562008417,
2.447983235961012,
7.390471592574186
],
[
4.097097480713417,
4.571631929453927,
7.338369428727098
],
[
5.3945087345677,
6.590335099262501,
7.47079244134605
],
[
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_validation__3458",
"BB_validation__1690",
"RR_training__12236",
"CA-9_validation__1311"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
End of preview. Expand in Data Studio
Cite this dataset
Hedman, D., Rothe, T., Johansson, G., Sandin, F., Larsson, J. A., and Miyamoto, Y. CA-9 BR validation. ColabFit, 2023. https://doi.org/10.60732/0f8a1418
Cite this dataset
Hedman, D., Rothe, T., Johansson, G., Sandin, F., Larsson, J. A., and Miyamoto, Y. CA-9 BR validation. ColabFit, 2023. https://doi.org/10.60732/0f8a1418This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_fgakfcwhn9zc_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
CA-9 BR validation
Description
Binning-random configurations from CA-9 dataset used during validation step for NNP_BR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
Dataset authors
Daniel Hedman, Tom Rothe, Gustav Johansson, Fredrik Sandin, J. Andreas Larsson, Yoshiyuki Miyamoto
Publication
https://doi.org/10.1016/j.cartre.2021.100027
Original data link
https://doi.org/10.24435/materialscloud:6h-yj
License
CC-BY-4.0
Number of unique molecular configurations
4002
Number of atoms
214310
Elements included
C
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 15
Size of downloaded dataset files:
11.6 MB
Size of the auto-converted Parquet files:
11.6 MB
Number of rows:
4,003