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_1001659560813446037218974 | 10016595608134460372189740637506940076803089230275469308066572112666028504012105103622677545920818871775302814445248813563607903191064267701974076561860560 | 2025-04-16T21:51:46 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -484.634526 | [
[
-1.40838549,
-1.46581959,
0.39910339
],
[
-2.1242297,
1.35795319,
0.36293822
],
[
1.16567358,
0.82194001,
1.63011749
],
[
5.5657196,
0.0059505,
-0.27651109
],
[
-1.47220154,
0.13632548,
0.7719921
],
[
0.83033976,
-1.9215892,
... | [
[
-3.53276878870445e-20,
-1.4621996755281557e-22,
-4.979453746138737e-22
],
[
-1.4621996918857596e-22,
-5.456614844292155e-20,
-1.6203849702801951e-21
],
[
-4.979454949473409e-22,
-1.6203849499534722e-21,
-4.05092061969029e-20
]
] | null | null | null | null | null | null | 6.450422 | 2.974228 | null | CO_4635686562002864227766521 | 4635686562002864227766521306869080871974716818441101516491683546384971207385273431007664079796398516299911802190267746584316603463276479949205350538229759 | 228839733432647751756962283706832053077340260263126578899715787477038501735646938149745518718930100936824844189608826857482177889921125993696250993145152 | [
[
-4e-8,
5.36012377,
5.36012377
],
[
5.36012377,
-4e-8,
5.36012377
],
[
5.36012377,
5.36012377,
-4e-8
]
] | [
[
10.027938129326149,
5.904173080369891,
5.5809659764200354
],
[
3.8159059256780545,
4.960342529871916,
1.151286805380855
],
[
1.8951541886091003,
1.3610872109447016,
2.9402218159438482
],
[
3.6069237036603745,
3.1971341982001595,
3.0360487021914673
],
... | [
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__2326",
"BB_validation__3093",
"CA-9_training__2368"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1002327752835749941115497 | 10023277528357499411154971418827424552050680730722873209025028767496701276767662600118152857036812315503117748901229373612448773956554589833818843813548853 | 2025-04-16T18:54:19 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -510.226343 | [
[
1.33177738,
0.71627885,
-1.12188149
],
[
1.2109356,
2.1635024,
-0.4747699
],
[
-0.9404198,
1.25320746,
-2.02704586
],
[
0.83060483,
-0.53987883,
2.78293304
],
[
3.56910618,
-1.41162561,
0.45869217
],
[
-2.08595059,
0.93274944,... | [
[
5.8446773382202e-23,
2.8265317706230354e-23,
-7.080205266937566e-23
],
[
2.826591735395288e-23,
3.669434246361494e-22,
-2.70719706254108e-24
],
[
-7.080037325988281e-23,
-2.7071077693572647e-24,
3.999255881280197e-23
]
] | null | null | null | null | null | null | 7.926885 | 2.831769 | null | CO_3094647814513089370528807 | 3094647814513089370528807602994617631043530849680536812119269510197835657929136579470995501059726633542339837649160060101135148861764295128942153657024119 | 12206242746575688981755994220509358662739803407611067779244489465160577015464400943336402463241724127227703706801580099025078559936222365259910123619828508 | [
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] | [
[
11.83677853,
7.8793310199999995,
10.556143879999999
],
[
11.29976757,
5.82093022,
8.61142276
],
[
10.41774093,
5.43283552,
7.59978064
],
[
10.77881651,
5.89061713,
9.88434434
],
[
9.0956528,
5.01787708,
7.926483579999999
],
[
8.07... | [
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__6484",
"BB_validation__1257",
"RR_training__11521",
"CA-9_training__4487"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1000552366003293385877856 | 10005523660032933858778561182375034525638851588220845955449152898450264474299845282571158234273172667693307359138653058124501431903685134408002563749659155 | 2025-04-16T21:51:46 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -383.542288 | [
[
-2.17503464,
1.99151184,
0.66593344
],
[
-6.3407691,
-1.17444619,
-2.82768254
],
[
-1.60159197,
-0.93682743,
1.09851915
],
[
-1.71803683,
-0.54696466,
-1.71846559
],
[
4.68811381,
-4.6493857,
-3.85784191
],
[
2.33109214,
3.587... | [
[
-2.665355805275153e-22,
-1.7309057280558867e-22,
4.398586425044169e-24
],
[
-1.7309108350905738e-22,
-1.097964231140591e-20,
-9.961327687360573e-21
],
[
4.398589826743246e-24,
-9.961376896251862e-21,
5.775770071759988e-22
]
] | null | null | null | null | null | null | 8.556374 | 3.108019 | null | CO_2980437882139254567668803 | 2980437882139254567668803953915696514688034744271324568044648258123153728739439799236519467556399292535407530862835149602693122788480770322142500529415660 | 7367977964708105459212769478641284286020090600650941758121063653176244944826189075522184649286236090200376304809566597893930131844577468329991223095616032 | [
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] | [
[
0.29646844304281755,
8.278576393358776,
9.865721121583334
],
[
7.76963529449205,
8.81497462548193,
7.149492740997251
],
[
2.3648957244231275,
3.4402236315133052,
8.884308265377443
],
[
5.664856162182666,
4.351816700500364,
5.967538918759755
],
[
... | [
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__14345",
"BB_validation__1520",
"CA-9_training__10275"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1000967173471281373834052 | 10009671734712813738340525491444865097410687086975077509508030208922827407728213931071044623818351816078737787968859296069393682364945867238946094302176516 | 2025-04-16T17:48:31 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -383.516128 | [
[
-2.3630145,
-2.6755554,
-0.34136029
],
[
4.56652136,
0.74993915,
-0.03848186
],
[
-4.74974966,
0.39182228,
-2.59037402
],
[
1.08600506,
-2.30531095,
-0.72699648
],
[
4.1450435,
2.06798798,
-3.23247285
],
[
-0.43945573,
-1.8494... | [
[
-1.8449610155259787e-15,
-7.453763321477711e-20,
1.7181917394737014e-18
],
[
-7.453801301517589e-20,
-1.5647733397930007e-15,
-1.9185853971860192e-18
],
[
1.7182199490350127e-18,
-1.9185551779855707e-18,
-1.3077251799923245e-15
]
] | null | null | null | null | null | null | 6.199147 | 3.232561 | null | CO_1161931656790766118138675 | 11619316567907661181386759256937372697358185615890027460490607469120805126597056143588695195594543262759017879977229945851094119566105633096292473912233391 | 8024256259249203040084061081888459439642418936840697932141573336313703365664663871296895228324928690229302548347236157330049648503080838142665666392260003 | [
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] | [
[
0.24460463018075038,
4.839961829958189,
5.505780996587777
],
[
4.219335464445645,
5.277225038073338,
5.967328367341103
],
[
4.5696344129483055,
3.9440015622437956,
0.29623398118775995
],
[
2.758224604372459,
2.1973367653802534,
0.36776434212795417
],
... | [
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__15572",
"BB_validation__2734",
"RR_training__6716",
"CA-9_training__7749"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1001210264554395212429274 | 10012102645543952124292747608561364749773545558593496849409840431652240178903158195130293063643977201745838024567846551278519702064975227641328266984922906 | 2025-04-16T16:42:47 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -553.60228 | [
[
1.02877365,
-0.27574485,
-5.77609864
],
[
-1.18045648,
2.82387546,
0.62184402
],
[
-1.58579195,
-0.51957771,
-0.72249003
],
[
1.29021516,
0.05085446,
-0.35944211
],
[
-0.56433173,
-0.03634767,
3.33325583
],
[
0.64074899,
4.021... | [
[
2.92451169349119e-21,
-1.845461714356002e-22,
-2.7654854768532575e-26
],
[
-1.8454486665264761e-22,
1.506112942857354e-23,
-5.004578580268109e-22
],
[
-2.7685325718337277e-26,
-5.004459106427039e-22,
6.820102928741891e-23
]
] | null | null | null | null | null | null | 8.383706 | 3.168 | null | CO_6182698833887590587726291 | 6182698833887590587726291480344191815078034965730453333940076295773117596767673309573518249858544549070775714409314118030277434315095083426963208351803650 | 3705721213314046404324555520457428595082046137922611289947592448718898611139250245923259671807646785600853283220738827755477489714467067766321096344890248 | [
[
15.89098734,
-0.14601401,
0.24820595
],
[
-0.12007832,
16.77137838,
0.09994077
],
[
0.13687204,
0.05678942,
8.46736428
]
] | [
[
11.611534652881836,
7.502258449066336,
3.8671032799451166
],
[
6.032427926361839,
8.230989785109003,
8.588503181607066
],
[
6.422318823805937,
10.639997469377994,
1.5150241841117573
],
[
6.364056234321783,
10.718520711078673,
5.796599952473487
],
[
... | [
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__11471",
"BB_validation__1653",
"CA-9_validation__1954"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4921000324465872587636180 | 4921000324465872587636180702645610171655109435852627768009619790041440777627663085422577257912957366967080049900041151914485367161389981845974290690255321 | 2025-04-16T21:21:56 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -617.576241 | [
[
-0.94858766,
-2.73273183,
0.50154141
],
[
1.18183863,
-2.88487766,
-0.02775267
],
[
0.85652015,
1.08810182,
1.31870258
],
[
-3.30267093,
1.48935469,
0.40653215
],
[
-2.14802141,
2.1988288,
-0.43928198
],
[
-0.32332572,
-2.9709... | [
[
-1.2766831111407218e-25,
7.50811237680605e-26,
3.1707222687064333e-25
],
[
7.508120243588828e-26,
5.663420790888413e-23,
-3.8175436285649636e-24
],
[
3.170723638927907e-25,
-3.817542764812847e-24,
2.7275653988143773e-23
]
] | null | null | null | null | null | null | 7.638492 | 3.210327 | null | CO_5426601019243982136325506 | 5426601019243982136325506960411419982651925650078626952468714765392889470149505246258559141361095055970022578228718039033672013362697859902413040647657022 | 11415814724302826703198477284323441639053997556796055994353677117805528806440595109466432170947647223936505035605346796462511219566501927157948222931325763 | [
[
14.62153329,
1e-8,
0
],
[
1e-8,
14.62149288,
0
],
[
0,
0,
14.99720869
]
] | [
[
0.9123740275002173,
0.608530012002639,
7.471363865051745
],
[
13.97643548427268,
4.068904139788114,
7.612715856340907
],
[
9.120084604442058,
13.678316819511151,
7.286902997271526
],
[
9.167673597896249,
8.742919773071907,
7.284216097362625
],
[
... | [
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__5997",
"BB_validation__48",
"CA-9_training__31048"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4929723008861672830707590 | 4929723008861672830707590716277727946304313121536591948891739820003244284915220866873450140139389937717755881009913355465000196076897674602461215909254373 | 2025-04-16T20:14:25 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -568.141597 | [
[
1.45664486,
-0.73419058,
2.25735475
],
[
-1.32826119,
-3.12370107,
-0.14226482
],
[
-1.83880946,
-2.03864658,
-1.08549877
],
[
-1.36878001,
-1.55934477,
0.63030357
],
[
0.88341991,
2.34837072,
3.28159314
],
[
0.55149493,
-1.16... | [
[
-5.178626990634231e-23,
1.1641321698129368e-23,
-1.7722686399825198e-26
],
[
1.1641316249057552e-23,
-2.497494502886939e-21,
3.1443435433790874e-22
],
[
-1.7722628309679817e-26,
3.1443423715337527e-22,
-5.907908985426234e-22
]
] | null | null | null | null | null | null | 7.918079 | 3.414466 | null | CO_1073951540214977389747159 | 10739515402149773897471595369590684387259673806950697555164522475738810808831163191408883255936546209302414668525725654337313040182831214409079669887848916 | 1053775953127811730262948765446776588843975487663831329855379221877796960768429497043262045549845945301636079503245617313506504757242890065199754627059393 | [
[
16.4969479,
0,
-3e-8
],
[
0,
16.4969479,
-3e-8
],
[
-2e-8,
-2e-8,
8.53824737
]
] | [
[
10.412584646538217,
10.150821635307674,
2.7254307225522334
],
[
4.158399843126859,
9.162731171888128,
0.5982467927748598
],
[
4.249905268474058,
9.175112780930993,
4.967268227962361
],
[
4.414140146986676,
7.963659915405535,
1.2947097540468029
],
[
... | [
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__2689",
"BB_validation__2732",
"CA-9_training__21136"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4902975419020466413824492 | 4902975419020466413824492155862222053938388720911474296441383259741965474241189765101338926566870593388192655260171483145115263927795624495864887383347541 | 2025-04-16T17:29:10 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -616.540329 | [
[
1.23956899,
3.04308326,
0.98626029
],
[
2.61239809,
-1.7096102,
-1.44543235
],
[
0.28676136,
0.43326641,
-0.79832929
],
[
-1.24502329,
-0.99771333,
0.08956436
],
[
-4.05750472,
-1.36248216,
-0.24569573
],
[
3.19649692,
2.27988... | [
[
-6.571388131014825e-26,
-9.748575514164452e-25,
-9.320011269979757e-28
],
[
-9.748592317967705e-25,
2.736893126927738e-22,
-6.622227931196547e-27
],
[
-9.320025328288789e-28,
-6.622392121938046e-27,
5.325160294782092e-23
]
] | null | null | null | null | null | null | 8.363337 | 3.118139 | null | CO_1221098278319451628055619 | 12210982783194516280556195005826747557836042673003814776691670917271837837171330776637363448820057499023725648393367883514431943544797107018617514166881739 | 8200254132361256127301437494520417171101700150664965417301273907023579769138450608050385081127312569650966152711794001988241028187237377638533672417054130 | [
[
14.62153329,
1e-8,
0
],
[
1e-8,
14.62149288,
0
],
[
0,
0,
14.99720869
]
] | [
[
0.7735979843809563,
0.4010801247113581,
7.350479614266434
],
[
13.851101747775548,
3.8497117315740996,
7.953261823255258
],
[
9.084694060340679,
13.583375810843886,
7.35911290742092
],
[
9.167780773672071,
8.65052305040497,
7.4118769868665995
],
[
... | [
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__19403",
"BB_validation__2206",
"CA-9_training__30584"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4908563498669223573731418 | 4908563498669223573731418141371391302057396510465386096311877364054278648516847804885448546320701150030652461497766604891179918827191852233052663938720541 | 2025-04-16T18:47:34 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -616.687331 | [
[
-2.82400398,
-2.19946361,
1.31669795
],
[
-0.8214174,
-0.25879946,
-0.71518592
],
[
1.48622095,
-2.34768578,
0.3421302
],
[
-0.06477979,
-0.90055022,
-0.63537138
],
[
-2.05532442,
0.69735369,
0.30833185
],
[
0.30460663,
-2.129... | [
[
6.0451900382186524e-24,
-8.822444418463673e-27,
-1.6905311697664637e-24
],
[
-8.8224620330663e-27,
2.2193887514301856e-22,
-1.8396345251912122e-29
],
[
-1.690532006134501e-24,
-1.839519528525057e-29,
9.332208365298988e-24
]
] | null | null | null | null | null | null | 7.406264 | 3.417699 | null | CO_1155857913411616349765942 | 11558579134116163497659427307216300234141702458640068334088677560382574843835247912199974703447950797522051214500524387487650854921711783141672884217678078 | 2039095404863849580873266554250562380975805238306601695260559853611216654879877829515568005269531750297996413685984695363280495694913750316834890278543854 | [
[
14.62153329,
1e-8,
0
],
[
1e-8,
14.62149288,
0
],
[
0,
0,
14.99720869
]
] | [
[
0.9896924031389085,
0.6550804589375748,
7.661716386265831
],
[
14.215515976624433,
3.9640814877754766,
7.24779732569609
],
[
9.168100842605522,
13.870003713911217,
7.808451175698007
],
[
9.283752196284645,
9.01061313531184,
7.351974835972828
],
[
... | [
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__555",
"BB_validation__2350",
"RR_training__10608",
"CA-9_training__34750"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4912040156184648690514363 | 4912040156184648690514363966801557817879950753580618990779811774420803879667543194006202251269248756111007180065758464178398077577997062687373364844264877 | 2025-04-16T17:18:18 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -553.571573 | [
[
0.21879798,
-1.80184471,
-0.6094354
],
[
-2.04270197,
3.1337325,
0.02190762
],
[
2.22422537,
7.08067896,
-5.78586944
],
[
0.4245583,
1.24058956,
-1.754798
],
[
-3.23255894,
-7.02786765,
5.58377614
],
[
0.34014486,
-2.03477431,... | [
[
5.603746390409482e-23,
2.878335742596533e-23,
-9.015891384559067e-25
],
[
2.878357579495937e-23,
-3.0155302143633133e-23,
1.9871360556108057e-22
],
[
-9.01536336448239e-25,
1.9871074368334007e-22,
-7.133649583533836e-22
]
] | null | null | null | null | null | null | 9.540383 | 3.386972 | null | CO_3166060833418319196664632 | 3166060833418319196664632623167856680649951487624160980209471657324666233509707148725400276942532620648053228674404892736772951274971904198924279294660581 | 12100587527151513195387371906133753649719154400579353999983269574164628056825916597326836617277794507953423654149350131394990764448439458411517344053014383 | [
[
15.89098734,
-0.14601401,
0.24820595
],
[
-0.12007832,
16.77137838,
0.09994077
],
[
0.13687204,
0.05678942,
8.46736428
]
] | [
[
10.829745008796552,
8.382979246323655,
3.278351358225934
],
[
5.270866310841766,
7.478040343968765,
8.121518771881785
],
[
5.311520468242476,
9.776198259026968,
1.1368699615473363
],
[
5.365416490662534,
9.915520565033669,
5.4057002511891
],
[
4.... | [
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__1729",
"BB_validation__1209",
"CA-9_training__7130"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4914094475242629773584320 | 4914094475242629773584320818431793274862482611882661791634146683565057455047556717288967333258463229450296930144427513191322834375687449084556737443383862 | 2025-04-16T17:31:20 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -616.524796 | [
[
-1.65561782,
0.95858625,
1.36357072
],
[
-4.66522345,
-0.55207521,
-1.76548564
],
[
2.12808705,
2.98773856,
0.25488638
],
[
0.30070008,
1.07032094,
0.8311393
],
[
-1.62837956,
1.43525436,
0.53296176
],
[
-3.95961925,
-0.985783... | [
[
1.4890012859150435e-25,
1.8491310316889423e-22,
-2.2023396247998576e-23
],
[
1.8491311560278522e-22,
1.7408405774558687e-22,
1.7960544897378666e-24
],
[
-2.202345065769715e-23,
1.7960574940674668e-24,
3.9547695585105906e-23
]
] | null | null | null | null | null | null | 8.997463 | 3.371812 | null | CO_1309181141486854360933723 | 13091811414868543609337232434783288297551000140362980667831685845814743632890032084390488531644552875785822568313854974170231109779526695558302084016083155 | 2313554541233077088340720556798979964056949029201019972078171528677748733026090168685914034819786075334669284624875092170640378866773182260999076497721064 | [
[
14.62153329,
1e-8,
0
],
[
1e-8,
14.62149288,
0
],
[
0,
0,
14.99720869
]
] | [
[
0.9093279233616857,
0.45028758937239644,
7.023214425507514
],
[
14.167977131617267,
3.910388002944242,
7.496311121819212
],
[
9.20711357895423,
13.680407254407724,
7.237730899279189
],
[
9.149447710458292,
8.777077627436125,
7.302197000721501
],
[
... | [
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__19832",
"BB_validation__1682",
"RR_training__16085",
"CA-9_training__12880"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4919165199989807640767932 | 4919165199989807640767932652905402449126735376092670835832383205947552481928789972387033102288348251474056826142643019518524928242251942127062117215547647 | 2025-04-16T18:05:23 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -603.201279 | [
[
-2.71252115,
1.02938401,
-0.06194505
],
[
2.45825214,
-1.02581134,
-0.23433209
],
[
-1.61356173,
-0.81778897,
0.74989083
],
[
0.2474723,
-1.37636681,
-1.94685476
],
[
1.95503118,
-7.14335744,
-1.11553983
],
[
0.5017874,
1.3950... | [
[
8.324446657778577e-21,
-1.2549672846277058e-23,
3.3454515436144806e-25
],
[
-1.2549479017364062e-23,
1.004994606244545e-21,
-1.2403658232612918e-24
],
[
3.3454923009133863e-25,
-1.2403637140995955e-24,
2.9876670668232855e-23
]
] | null | null | null | null | null | null | 7.489602 | 2.93716 | null | CO_2477648623732966468455432 | 2477648623732966468455432553504392286691363392311882938955857297963001520576991550456785482749583203106764166447760622474375208122529978984460315070396685 | 13181242358812130221025298470989244159301683763038438588176655464652473032315483674415073665949606956595482841513306065159634113252936548131668977772960513 | [
[
14.38210956,
-0.12806844,
-1.7e-7
],
[
-0.12652036,
14.68266368,
-3.6e-7
],
[
-2.1e-7,
-3.7e-7,
15.12901014
]
] | [
[
1.436159562477667,
2.0061928861535465,
6.8698145953757725
],
[
14.241883351658732,
5.406792187693073,
6.375848999307069
],
[
9.696451822334781,
0.4274642206221576,
6.885265490273968
],
[
8.968245939455565,
10.279531595367445,
7.067271635856245
],
[
... | [
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__13368",
"BB_validation__3628",
"CA-9_validation__696"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4926040872993299224437804 | 4926040872993299224437804959426423355452620188430601600646483518408328550055921274917792574156716542380950124515527596631247595780785802225102894251968476 | 2025-04-16T16:02:27 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -414.705711 | [
[
-1.18828888,
1.05805841,
0.24399789
],
[
-0.47552291,
1.31026241,
-1.69677384
],
[
-0.27341045,
0.13848793,
0.7329325
],
[
-3.20544731,
-1.24877802,
-0.08511844
],
[
-0.61630808,
0.41475707,
1.10224385
],
[
0.11386357,
1.68686... | [
[
6.5123522054178805e-21,
-7.287557038394742e-21,
1.4527566672486527e-21
],
[
-7.287559597090093e-21,
5.388715551269361e-19,
1.535661977894286e-19
],
[
1.4527529553884815e-21,
1.5356631127965047e-19,
6.455976483093941e-19
]
] | null | null | null | null | null | null | 5.799944 | 2.38798 | null | CO_1115330056138644358631624 | 11153300561386443586316242324409882343548535251171954452752803866075127719587355429952092539436532441691638338484071674149374577621636459383984461981855482 | 8453116632657834713033418901022542636529580568709563066590691007415416366790480729593682771690404727450849345304912067762517263936836323131572006585219175 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
5.998318710568526,
3.07598196528049,
6.235149863634617
],
[
2.955340940451017,
0.709253504271809,
5.110429387413814
],
[
4.24137767328455,
6.724792260359679,
4.91287880428749
],
[
6.5343295694826375,
4.824811078984341,
0.4815007370640124
],
[
3.3... | [
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_training__15006",
"BB_validation__2151",
"RR_validation__443",
"CA-9_training__36260"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1002461174079739352512502 | 10024611740797393525125025582464720584393001668202917571738751217013454662433419301461262846243979207371432529435569746527977170178598238171817729905035472 | 2025-04-17T18:16:17 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -509.932101 | [
[
-0.32189032,
2.09241064,
0.63021024
],
[
1.81380098,
1.35517198,
2.15463384
],
[
-1.90092607,
-0.37098402,
1.14723716
],
[
-3.42617036,
-3.32249145,
-2.89461394
],
[
-1.24844243,
-0.25194053,
0.78597577
],
[
1.12168707,
0.7765... | [
[
9.210642407224173e-24,
-2.5903078522878217e-23,
4.9889439891780885e-25
],
[
-2.5903040599826147e-23,
6.189224934298134e-23,
4.145869038539912e-25
],
[
4.989203317268983e-25,
4.145745829521951e-25,
8.901319320092196e-23
]
] | null | null | null | null | null | null | 7.076359 | 2.941553 | null | CO_1026304121489798091647909 | 10263041214897980916479091453155199367465784196645561354175827987838841798276126242087591959862252868618737242731941213088935870500996829322676783215707282 | 5983728662905633975834626217337138760311640129959465763421326811297012430084586192071270110053715567293691005355777858751409007568893092333662856758139349 | [
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] | [
[
13.1535052,
8.536895099999999,
10.29617172
],
[
12.0250503,
6.5922294,
8.56841038
],
[
11.04349257,
6.26572621,
7.61296244
],
[
11.76923175,
6.7150941799999995,
10.02757699
],
[
9.76293527,
6.005573849999999,
8.12053637
],
[
8.467... | [
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__13076",
"BB_validation__2336",
"CA-9_validation__5769"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1002926193981059578023983 | 10029261939810595780239830073909222350748454405695625880991237157973497878753059632857970281347445162995950631738178837831614001538942605119815817798976905 | 2025-04-16T19:05:49 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -508.35553 | [
[
1.1961613,
2.0769872,
-2.0370121
],
[
-1.35177107,
-0.7489044,
-2.31937211
],
[
-2.8228358,
-1.55768144,
-2.69739284
],
[
-2.9882398,
0.4531763,
2.70276692
],
[
2.14876558,
-0.04391835,
1.79346634
],
[
3.52335125,
1.80127055,
... | [
[
2.0477659797966937e-22,
-4.448553153759479e-24,
1.0129591640701158e-27
],
[
-4.448639955506343e-24,
4.963866579425903e-23,
1.7568286092496696e-23
],
[
1.0134050613632534e-27,
1.756805827050266e-23,
-9.189678407986133e-23
]
] | null | null | null | null | null | null | 6.384327 | 3.167774 | null | CO_9799608042923843150099959 | 979960804292384315009995999206264145741700429069606994873187483973891415527455633836275087223458986780246797265006186546898423983709008691373953128225050 | 8316525827279070019750941485899450063857876125735764095940398132567280629329707507637681247316721767435110338255864971958125165702530913790994489340439758 | [
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] | [
[
12.414656809999999,
7.72722097,
10.76039667
],
[
11.62923097,
5.97211819,
8.90355144
],
[
10.611397960000001,
5.89011291,
7.91152613
],
[
11.24493543,
5.75594976,
10.20983399
],
[
9.23297098,
5.42011986,
8.04622104
],
[
8.04612499... | [
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__5498",
"BB_validation__3209",
"RR_training__19503",
"CA-9_training__35692"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4936119993827823563326894 | 4936119993827823563326894290132326365476378095550035008313483221391907771184046143075255289251506391424416767488961631944855825419643648283140323960921215 | 2025-04-16T21:13:40 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -616.645912 | [
[
1.7325347,
6.34501302,
-0.04439942
],
[
-0.04588022,
0.29266743,
-0.15493712
],
[
1.08880585,
-1.16254912,
-2.47710274
],
[
3.13311528,
2.14581222,
-0.19206808
],
[
0.60594686,
2.56152451,
-0.44679566
],
[
-0.36112244,
0.10680... | [
[
3.969310490165346e-22,
1.917093212037451e-23,
4.110567122350809e-24
],
[
1.917093064281351e-23,
4.5575650215297336e-23,
1.7569785528366952e-25
],
[
4.110568785926147e-24,
1.756987796915517e-25,
1.1621570962381258e-22
]
] | null | null | null | null | null | null | 6.577449 | 3.076843 | null | CO_1071647498429879925514055 | 10716474984298799255140550884833844324960855970512272741781205381955041069143469116769696679693459295890730503520215992108382329700574079843986642364281353 | 12388045813955759705610388487120396520892721267454324169571443281635647445267513878888824560929513790131416540312834295754466997197513766427229576579734784 | [
[
14.62153329,
1e-8,
0
],
[
1e-8,
14.62149288,
0
],
[
0,
0,
14.99720869
]
] | [
[
0.7488276450364759,
0.6965930702830939,
6.473040175021908
],
[
14.052724211576633,
4.173276011390951,
6.725164249192974
],
[
9.163812493163217,
13.952351084518872,
6.692801622588736
],
[
9.057592167967814,
9.009988212551473,
6.806471016217461
],
[
... | [
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__10341",
"BB_validation__1317",
"CA-9_training__13823"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4937062232500796217403204 | 4937062232500796217403204533324112002344764461220500481157358380931725197419037085337027420708160045199506856949142565522706380789124712044031795098592882 | 2025-04-16T16:01:25 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -195.287159 | [
[
1.53547879,
-1.00295774,
5.50984239
],
[
-1.43154869,
0.87455911,
-4.8667023
],
[
0.35855969,
0.39426195,
-2.57417557
],
[
-0.56960793,
-0.13200505,
4.15483028
],
[
0.48727173,
-0.11942779,
-1.8713393
],
[
0.24192671,
0.048327... | [
[
5.122731481000745e-25,
-1.6293498086688788e-27,
9.024715669529746e-25
],
[
-1.6293559291645778e-27,
5.306624928026934e-25,
5.3785471956082146e-27
],
[
9.024757774467507e-25,
5.378394317787261e-27,
3.8852116480265056e-21
]
] | null | null | null | null | null | null | 7.314925 | 2.740559 | null | CO_8088324370437087482883813 | 8088324370437087482883813244415111062355352821226788328874797869365472167465664575765990120105892657137938429792135667708542504977657264659354537822798455 | 8681938949791489305270472390610673972820554422334381158357864814212734716566829571073681019919730100913112525774538075613553895688592394043247124856224370 | [
[
10.05563493,
0,
-3e-8
],
[
0,
10.05563493,
-3e-8
],
[
-2.1e-7,
-2.1e-7,
30.80062512
]
] | [
[
5.065939574891397,
5.456674599169584,
30.7884696219032
],
[
5.290384262686294,
5.22336415977229,
1.2879438163448744
],
[
5.155749357787872,
5.019009113424809,
2.58166555433409
],
[
5.217450423803516,
4.887120805226031,
3.7910724282928654
],
[
5.0... | [
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__2035",
"BB_validation__3824",
"RR_training__2263",
"CA-9_training__37777"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4930821799925954195155060 | 4930821799925954195155060208672021523532023415059122945051234750084090555879250254385704875053327656835648259644754082998041803849321066037184788003311658 | 2025-04-16T17:29:32 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -508.405239 | [
[
0.54845696,
1.94070277,
-1.46202708
],
[
-2.74659344,
-3.23562759,
2.09749224
],
[
-0.96153881,
0.3619129,
-4.18603779
],
[
3.54982036,
1.12637976,
1.92108587
],
[
2.03390513,
-0.18566432,
4.02216225
],
[
0.39553592,
2.2309816... | [
[
1.1816385058605585e-23,
2.981029251469449e-23,
-2.532439404050942e-23
],
[
2.9810071249711197e-23,
5.343972506887868e-22,
-2.882806883214318e-27
],
[
-2.5324405730186438e-23,
-2.88281344902899e-27,
-1.5340345882495073e-23
]
] | null | null | null | null | null | null | 6.429345 | 3.127679 | null | CO_3581732405773587858834670 | 3581732405773587858834670975296593358642103406139698602534303000498310282452308388809981276481782920149423496184335114452435020988204538616183090898855534 | 9148983995215697995701189912297098256580980766488285984745494113421014368498992230595858883669019871475774416364163594334093488914500990722306189793323680 | [
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] | [
[
11.27734644,
8.42188823,
11.04497344
],
[
10.81621379,
6.28322618,
9.3799098
],
[
10.21775344,
5.61822511,
8.29674511
],
[
10.013020229999999,
6.44637365,
10.578163810000001
],
[
8.86147678,
5.20823356,
8.25716911
],
[
8.02071322,... | [
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__10356",
"BB_validation__3099",
"RR_training__693",
"CA-9_training__1570"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1005564787381790886883771 | 10055647873817908868837717155602930790294932796035765747126571907851803610419774113689035878394168172977042238428703774270873662277508323560705696104752123 | 2025-04-16T21:51:00 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -509.830752 | [
[
-0.3104835,
-0.32221325,
-0.70574145
],
[
-1.23949158,
-0.55127426,
1.42285932
],
[
-2.73652195,
0.46407935,
2.28659384
],
[
-1.2907679,
-0.58068175,
-0.52415327
],
[
-0.62609985,
-0.21041865,
-3.882495
],
[
-3.27127571,
-0.26... | [
[
1.8240763114275493e-22,
-1.2068204009030453e-23,
-5.50620213368344e-24
],
[
-1.2069770147499054e-23,
8.216468084850569e-23,
3.7241798026214775e-23
],
[
-5.506159773956671e-24,
3.724016049273939e-23,
-1.5152318942799828e-24
]
] | null | null | null | null | null | null | 5.840672 | 2.866572 | null | CO_7164382940838651918689247 | 7164382940838651918689247034811092628569014805049743647666868634258576210199409013879585777925888662092604874042553400490507287197069420767451845217754386 | 3643586807204446125264653475185287853069820442931914217018518744779580654137624647193877670863280187361260473601353174027300819342519945845544871350751455 | [
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] | [
[
11.28883555,
9.13617264,
11.24657848
],
[
11.05247299,
6.5457991700000004,
10.08694201
],
[
10.544090540000001,
5.6817604,
9.01528071
],
[
10.19793756,
6.95351204,
11.19004209
],
[
9.14901189,
5.42488445,
9.18816408
],
[
8.4085961... | [
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__4234",
"BB_validation__2489",
"CA-9_training__9993"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1003604734620847221690167 | 10036047346208472216901679421574115385983656542098932672486519917313756394476370407061893269723988255781238314153957257019009072412613711113212086170690671 | 2025-04-16T17:33:30 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -604.926616 | [
[
-4.92827711,
-3.28843508,
-0.25679198
],
[
2.8730387,
2.69468127,
0.4624079
],
[
-0.84327953,
0.0471552,
0.46812045
],
[
-1.31060285,
2.78474359,
0.39242773
],
[
-0.79585349,
0.82718904,
0.64643967
],
[
0.90552716,
2.32472269,... | [
[
2.8996191629292866e-21,
-1.3443432342667908e-24,
-3.779236442659873e-24
],
[
-1.3443272613716846e-24,
6.905813096239042e-22,
8.366007696026141e-25
],
[
-3.779234369246641e-24,
8.366047726389737e-25,
2.05115639748869e-23
]
] | null | null | null | null | null | null | 6.492043 | 2.726771 | null | CO_9741439504487276741108274 | 974143950448727674110827431173110864158763064639742153665393122368611255322225089061454616705348167872969164311757641554605556614926335435557473938263540 | 5968487567611601731281998279836622482574275354098538319734872877263017986725515964988748596949015518573244393943432665975187294235665267716168817316370397 | [
[
14.38210956,
-0.12806844,
-1.7e-7
],
[
-0.12652036,
14.68266368,
-3.6e-7
],
[
-2.1e-7,
-3.7e-7,
15.12901014
]
] | [
[
0.5774003565891312,
1.7798571404380217,
7.024053054183826
],
[
13.411367320350186,
5.075277606385476,
6.8599212133211465
],
[
8.65928456694639,
0.30141687574560855,
6.475652851477585
],
[
8.140117123760001,
9.894650117629038,
6.756618007532117
],
[
... | [
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__601",
"BB_validation__2133",
"CA-9_training__27536"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1003765182337506089879776 | 10037651823375060898797763371380045263867289247685937299458106478797017291401075139404108842675406304573510676101474982756123971985337369405974836948355330 | 2025-04-16T21:30:02 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -455.717701 | [
[
3.27926798,
-1.35372542,
-1.08577933
],
[
-1.20205839,
1.38398914,
-0.61979034
],
[
-1.53843034,
3.33883369,
-0.86124323
],
[
-0.53565892,
-0.26269533,
-0.39522048
],
[
0.04779199,
-0.71766275,
-2.33536819
],
[
-3.77553727,
0.... | [
[
-1.9709875347297802e-27,
8.806589864803994e-28,
-1.2241079119978218e-23
],
[
8.806749604084152e-28,
-2.3825600745913155e-26,
3.249443990128312e-27
],
[
-1.2241095397885605e-23,
3.249424595639709e-27,
4.2771325942557043e-23
]
] | null | null | null | null | null | null | 6.100328 | 2.767292 | null | CO_3180645578473612320385276 | 3180645578473612320385276911753672832305691540174254897520035902749968008428865565672956579430718656233764919955364887544514151810517607280336543234355431 | 11128996191170610783327878576570578465375159921790873266350112154213631796183158808651757395315400452136815827263072815267753256170043821508747879456319128 | [
[
6.16985467,
-10.68650172,
0
],
[
6.16985467,
10.68650172,
0
],
[
0,
0,
14.9987994
]
] | [
[
11.478949027979858,
-0.8176824880315756,
6.669017869081932
],
[
2.814000193548122,
4.14152969695713,
6.554244056313252
],
[
4.104592562538726,
6.2164000322339765,
6.497372208700307
],
[
5.333227312631736,
8.40972799491166,
6.546391884851364
],
[
... | [
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__2963",
"BB_validation__1663",
"RR_training__6103",
"CA-9_training__4286"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1004091536404507037265649 | 10040915364045070372656493815938421606156118895808031319164038586220921967234331428467644063346858570701166054081515617596802445864979296355910023330641899 | 2025-04-16T17:08:48 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -553.372663 | [
[
0.82724625,
2.00218744,
0.94106719
],
[
0.25878485,
-1.9098336,
0.35819183
],
[
1.84813092,
2.8111592,
2.1012401
],
[
-0.93835418,
-5.23611517,
-2.36614516
],
[
-1.09798999,
0.98708884,
-3.31808151
],
[
0.04088393,
-1.9179351,... | [
[
-2.392286500870182e-25,
1.1075355072375443e-28,
1.908842108876843e-21
],
[
1.1071821498614095e-28,
2.369913460517931e-23,
-2.0893920491323183e-29
],
[
1.90892717331619e-21,
-2.103053497994469e-29,
-1.8800947769171868e-23
]
] | null | null | null | null | null | null | 7.606655 | 3.148366 | null | CO_2003334708721959004277235 | 2003334708721959004277235129479224651687584031249357276703019892340280876589938086960012264099925341441726350682932948324784241579294654800944211018398433 | 9411878084941810203134077500981386439173879292812327740876891206476423205663440063728165138307210241307157903950469235196853924986523786099679151034192569 | [
[
15.89098734,
-0.14601401,
0.24820595
],
[
-0.12007832,
16.77137838,
0.09994077
],
[
0.13687204,
0.05678942,
8.46736428
]
] | [
[
11.243078521288341,
8.25123641994149,
3.5320412861463675
],
[
5.634555663245658,
7.67129580039027,
8.162843020091874
],
[
5.73730342215194,
9.921273798026258,
1.135480351243105
],
[
5.543353274636387,
10.325908529540358,
5.439924168152091
],
[
5.... | [
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__14095",
"BB_validation__3365",
"CA-9_validation__635"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1004439326977651260455996 | 10044393269776512604559963520758053710227675856401780788979102236222911131433484284373622467302567784119423323395144231822368194591185958375148339591542 | 2025-04-16T16:04:01 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -414.588026 | [
[
3.42972708,
-2.59655743,
0.48000117
],
[
-0.41768259,
-1.03134118,
-0.42668546
],
[
-0.74305438,
0.33878755,
0.86060258
],
[
0.17852986,
1.20695198,
-0.0555831
],
[
1.94563834,
2.73477867,
2.94217889
],
[
2.24153593,
-0.181681... | [
[
9.72359635697593e-21,
-1.2535735045905698e-19,
7.366504730993734e-21
],
[
-1.2535729200111048e-19,
3.703977104498863e-19,
2.8277006277606383e-19
],
[
7.366501428683536e-21,
2.82770059856159e-19,
2.902067006117547e-19
]
] | null | null | null | null | null | null | 7.056283 | 3.169779 | null | CO_6166139082589113549663982 | 6166139082589113549663982290399560877613091249917919581563544035441711594619729345148501794668000925197414626913828909198468741174112330266623775916046305 | 12361506113704754900790661741480656108876581885372151235764232945898717015107132440002070563572506820487240030029482711055030376519042066283716033717872209 | [
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] | [
[
6.889649489488958,
2.476689237124483,
7.462727840256075
],
[
3.8281189423531545,
0.222749810360543,
5.9212061539592264
],
[
5.304512188430772,
6.1192201441706855,
5.699070175605191
],
[
7.389867226034186,
4.336055689729218,
1.42933807865974
],
[
... | [
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__19401",
"BB_validation__2919",
"CA-9_training__1473"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1004320388980491093023645 | 1004320388980491093023645811186618202952030271888687483527738670072511981017606736143465281735301800218892386142554676247841035951533680994690596079297325 | 2025-04-16T20:09:21 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -553.756414 | [
[
2.03260094,
0.50491005,
-0.38805665
],
[
1.32072995,
0.14003438,
3.80285605
],
[
-1.72723419,
-0.2060524,
-0.1889233
],
[
1.75962267,
-0.12632909,
-0.46894655
],
[
-0.48711252,
-0.94681885,
-1.41626204
],
[
0.73008229,
2.27383... | [
[
-1.0404998468299674e-25,
4.348971204633697e-23,
-6.217399794738337e-24
],
[
4.348929222870505e-23,
1.4504014484717437e-21,
5.221417224271531e-23
],
[
-6.216747886941449e-24,
5.221373258550133e-23,
5.3985195004786e-23
]
] | null | null | null | null | null | null | 6.998325 | 3.155944 | null | CO_1128995408946190190243198 | 11289954089461901902431984039907431614327537520018254622848004835063815695372982013721343650755268547652401392032591463043778418872089354102841668036189343 | 13000616436825343518064902988926257771465637401469737771730378524523072968796975364878314311524762809138588617778252069194871516642402970437764803105066402 | [
[
15.89098734,
-0.14601401,
0.24820595
],
[
-0.12007832,
16.77137838,
0.09994077
],
[
0.13687204,
0.05678942,
8.46736428
]
] | [
[
11.57018619881818,
8.541020404376589,
3.924994468493937
],
[
5.791739053559226,
8.1776170628077,
0.1824906554331992
],
[
6.3444450366034575,
10.779376371283819,
1.70841499223331
],
[
6.201117825036762,
10.830848209717743,
5.962438587067822
],
[
6... | [
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__501",
"BB_validation__1294",
"CA-9_training__39940"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1004655928697574637987730 | 10046559286975746379877303719035861177742611014503110935425732513871953077153729559019816846567894893404667505972654094026474590491373911290140552066082438 | 2025-04-16T20:12:06 | DS_8zft35i5sbgd_0 | 1 | VASP | DFT-PBE | -553.337508 | [
[
0.69849729,
-0.38104922,
-3.59872236
],
[
0.9561065,
-3.76443335,
4.14488902
],
[
1.17575956,
-1.19272759,
1.54286473
],
[
-1.67268433,
-3.87260495,
0.80609479
],
[
1.45395655,
0.4266061,
-1.79232393
],
[
1.64015565,
0.4357626... | [
[
8.81997423615613e-22,
3.931572773214023e-24,
5.2005921529250536e-23
],
[
3.9315044329558165e-24,
1.8589077639481828e-22,
1.0095548972779229e-24
],
[
5.2018779585074964e-23,
1.0092614845710166e-24,
1.1300840029053129e-22
]
] | null | null | null | null | null | null | 7.554871 | 3.130501 | null | CO_1095684572007850455815203 | 10956845720078504558152035227824758809556492704447109655794278158569503260757584088229803461119473999153143559170096669457792383664019339313208782180412118 | 11398108841452962112814695000882054616470481500203175979150231311938150303442796967901328617969333040551032348451575866416185291049318397140339381912677247 | [
[
15.89098734,
-0.14601401,
0.24820595
],
[
-0.12007832,
16.77137838,
0.09994077
],
[
0.13687204,
0.05678942,
8.46736428
]
] | [
[
11.513244948709469,
8.185465247314378,
4.0727410027178
],
[
5.591745707502433,
7.974535113925601,
0.2717778134940278
],
[
5.795796461522219,
10.41477447094636,
1.7621464719441475
],
[
5.980503311209059,
10.393722711502846,
5.961000087034719
],
[
... | [
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__7097",
"BB_validation__3585",
"CA-9_training__19494"
] | 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 BB validation. ColabFit, 2023. https://doi.org/10.60732/95c19122
Cite this dataset
Hedman, D., Rothe, T., Johansson, G., Sandin, F., Larsson, J. A., and Miyamoto, Y. CA-9 BB validation. ColabFit, 2023. https://doi.org/10.60732/95c19122This 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_8zft35i5sbgd_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
CA-9 BB validation
Description
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB 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
4003
Number of atoms
233034
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
- 10
Size of downloaded dataset files:
12.4 MB
Size of the auto-converted Parquet files:
12.4 MB
Number of rows:
4,004