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_1004263321632391272168000 | 1004263321632391272168000195831073641688166693266113324787601283502261287085433635584333860481113660900855323307569397233192971034082877514567765515720530 | 2025-04-16T17:35:49 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -143.758158 | [
[
-1.43955448,
-0.64023815,
4.38164508
],
[
0.27113953,
0.31635317,
2.23742841
],
[
0.48229126,
-0.27025185,
0.80726894
],
[
0.52260702,
-0.77437238,
3.44011454
],
[
-1.987139,
-0.71766994,
0.94692789
],
[
3.13882422,
1.02688691... | [] | null | null | null | null | null | null | 6.95897 | 3.640235 | null | CO_2018459469685016615758977 | 2018459469685016615758977680600193694437587924127020391495511710353553520373971254764032584645580784098673576400023041193853032561046439238021873798864484 | 2161829313672674384226974427855795279961176837372572371182093614516432053840024437090177269900773842437045181519419191740764949609321794179115186335266524 | [
[
2.519,
0,
0
],
[
0,
12.293,
0
],
[
0,
0,
3.943
]
] | [
[
2.46700001,
4.78600001,
3.15899998
],
[
2.485,
7.42200004,
3.33500001
],
[
2.47599999,
7.48800005,
0.83599999
],
[
0.013,
4.59600001,
0.66900002
],
[
1.24399999,
11.04900003,
2.64700001
],
[
1.26799999,
1.44799997,
2.383
... | [
true,
true,
true
] | C20 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | 1 | 3 | [
1,
1,
1
] | [
"SACADA",
"G_A_P_-_2_0_Training_Dataset_SACADA__SACADA_185"
] | null | data/MD/9603/MD_1219258498162850098399603.json | data/MD/7003/MD_5480344686708096561537003.json | null | {"config_type": "SACADA", "hash": "5480344686708096561537003556621919984087037691965353704805655226900476675576603215444544421819610758448878434088449353935440012490552835358450377372329703", "id": "MD_5480344686708096561537003"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [2.00493473, 9.78430436, 3.13833174]}, "hash": "12192584981628500983996035560245317118120062987196683603103777419862383107607170053271689426740665728502276853752952123381685620019389403889815435902334302", "id": "MD_121925849816... |
PO_1004215060264428918879776 | 10042150602644289188797760080693223674662304484303337974781336260229293406363254769247030981160712015597837345319993643552519230297565143022057834775661355 | 2025-04-17T17:56:16 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -184.834394 | [
[
-0.15677369,
0.10557494,
-0.16550859
],
[
0.15677369,
0.10557494,
0.16550859
],
[
0.10557494,
-0.15677369,
-0.16550859
],
[
-0.15677369,
-0.10557494,
0.16550859
],
[
0,
0,
0
],
[
-0.10557494,
0.15677369,
-0.16550859
],
... | [
[
-18.78961086,
0,
0
],
[
0,
-18.78961086,
0
],
[
0,
0,
-19.62319676
]
] | true | null | null | null | null | null | 0.251231 | 0.167488 | null | CO_7981636940752612408882113 | 7981636940752612408882113632800108861298194554053316800031280515390498461196507091157466996579707009264911077425485996263969509538365707848486129136187824 | 9446469714605782838377497342294947112122628735492059700315049744279129944373520103367947950994464643317521040225793745093370554253084140193843614463085406 | [
[
3.52244814,
0,
0
],
[
0,
3.52244814,
0
],
[
0,
0,
12.84517165
]
] | [
[
0.82310124,
2.62842083,
1.28877804
],
[
3.24808106,
0.86719626,
2.78170028
],
[
2.62842083,
2.58432478,
4.50007095
],
[
0.82310124,
3.20398501,
2.78170028
],
[
2.03559062,
0.27436708,
3.64088555
],
[
1.44276147,
1.4868565,
... | [
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
] | [
"Crystalline_RSS",
"G_A_P_-_2_0_Training_Dataset_Crystalline_RSS__Crystalline_RSS_39"
] | null | data/MD/7977/MD_4028737791319212486987977.json | data/MD/0341/MD_6744448422687132249290341.json | null | {"config_type": "Crystalline_RSS", "hash": "674444842268713224929034138536385179902909452807138679071704416756619362363021598006307336637500099106531880986406522254355971307801152130263595466666182", "id": "MD_6744448422687132249290341"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [3, 3, 3], "kpoints-density": [1.68216244, 1.68216244, 6.1342749]}, "hash": "4028737791319212486987977421105618787001171214467549946196513029648181681904455378935000542148853726813881082361486891908803150278722902566949739896774565", "id": "MD_40287377913192... |
PO_1004394681716083424395236 | 10043946817160834243952363566820299195328745688802956107466491501321886102803746360175057197086793959627492038260323765660846340454453083357492403608144380 | 2025-04-16T21:44:51 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,451.239939 | [
[
0.43333343,
0.23480625,
-1.40650383
],
[
1.80162708,
2.51692948,
-3.38495819
],
[
0.70790108,
-2.5078983,
-4.84692849
],
[
-2.53456155,
2.38412742,
-5.03684543
],
[
-1.19046904,
-1.11140467,
2.82645087
],
[
1.98998021,
1.29115... | [
[
-0.89129464,
15.0579196,
19.58691828
],
[
15.0579196,
-2.68498948,
9.36677056
],
[
19.58691828,
9.36677056,
5.97344736
]
] | true | null | null | null | null | null | 12.86693 | 4.683813 | null | CO_6513942911348035596360822 | 6513942911348035596360822467039985126070149766948014055110486521867656821642264608620732989342145649026017884976903448230143745551675385645668340397344082 | 3601738388522536778459618990115924663587112049081547179882808795010132590791680672376474201618339285270247274320174737883681132014678974077177200718051530 | [
[
11.29109,
0,
0
],
[
0,
11.29109,
0
],
[
0,
0,
31.29109
]
] | [
[
2.80291147,
6.34589744,
2.50460143
],
[
3.56566977,
1.83584091,
30.73251275
],
[
5.56686868,
7.63932567,
5.00300722
],
[
2.92070012,
11.02328793,
4.91154336
],
[
5.14438997,
5.79728596,
28.94544731
],
[
6.64219822,
3.88405592,... | [
true,
true,
true
] | C216 | 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... | 216 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Surfaces"
] | null | data/MD/2256/MD_6556810568889875011912256.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [3, 3, 1], "kpoints-density": [5.39211557, 5.39211557, 4.98107131]}, "hash": "6556810568889875011912256075131308561111112546633169621666621830736047637173879851154552306458584467291904674853537839019616348298946388166159243269711964", "id": "MD_6556810568889... |
PO_1004560534269823083524006 | 10045605342698230835240064020828129349579720057100889944908683763400888925483187740242773681856064849870007031742055852661223256855429964255164195681104434 | 2025-04-16T17:13:46 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -221.62556 | [
[
-4.79187707,
-1.5080324,
3.66811652
],
[
-10.59829695,
5.6231004,
7.6645057
],
[
0.16759355,
-3.35159604,
-1.3366413
],
[
-0.52937206,
2.76034239,
2.02010824
],
[
-0.89912661,
0.28390763,
1.80364587
],
[
2.21947864,
0.92698401... | [
[
11.72293648,
-14.62651687,
-13.73437549
],
[
-14.62651687,
27.75329204,
-5.65409395
],
[
-13.73437549,
-5.65409395,
-1.63057895
]
] | true | null | null | null | null | null | 14.236847 | 4.846789 | null | CO_5980274174171308258072643 | 5980274174171308258072643086604002102343444127828778427811720611346010350132979731903464154055166170205789328109592343634421098666679698797755127301791004 | 1374679276954102486744770365335188559197199853587716308043288248205438871565247956387279906003953466543986747787849609504641689253749468880835160398975423 | [
[
6.264314,
0,
0
],
[
0,
6.264314,
0
],
[
0,
0,
8.352419
]
] | [
[
1.47375504,
3.89161737,
7.85256848
],
[
5.75588975,
6.08430267,
7.42607727
],
[
4.74948385,
1.48761797,
7.34497528
],
[
3.04954323,
3.26833692,
4.73766746
],
[
5.84755545,
5.6891748,
4.14846276
],
[
1.79960586,
2.39499759,
... | [
true,
true,
true
] | C36 | 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
] | 36 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Testing_Set_109",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_673"
] | null | data/MD/2976/MD_6178315127944506397332976.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [6, 6, 4], "kpoints-density": [5.98310793, 5.98310793, 5.31831837]}, "hash": "617831512794450639733297691906581254091743772723157972303019316662237629926612895894818010681782356869112032035046847893937659399036132571785109226872283", "id": "MD_61783151279445... |
PO_1004577491551142682420231 | 10045774915511426824202313688570462355971810208448353834767904802052143380987775928207627971490535391785980090391126318472372653182703706833028305103449186 | 2025-04-16T18:49:22 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,314.927005 | [
[
-0.42447358,
1.10719769,
-5.0267021
],
[
-0.06105417,
-0.09142026,
-0.39686411
],
[
-0.29625725,
-0.13582505,
-0.02603658
],
[
-0.34631803,
0.02340554,
0.32300639
],
[
0.25619058,
-0.16827099,
0.2015195
],
[
-0.36883049,
0.311... | [
[
-24.07090423,
-0.41360922,
6.64447338
],
[
-0.41360922,
-32.42785239,
-0.27912695
],
[
6.64447338,
-0.27912695,
-170.08612542
]
] | true | null | null | null | null | null | 6.50352 | 1.194102 | null | CO_4870431200868141519529192 | 4870431200868141519529192299056242499379451522796851188945989257057511471758214447786066421330186654726343136025444517557520662976596240500426683853527128 | 4825141911910874523507973561737917051328541245359435132950604992357358354755713016468334263885240068867274642167869941166534610636643027498654317819365320 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
12.298
]
] | [
[
16.007,
10.279,
2.95900001
],
[
14.59,
14.148,
10.05599995
],
[
13.742,
15.262,
10.05400005
],
[
13.429,
15.914,
11.25100005
],
[
12.117,
16.44,
11.12099999
],
[
11.607,
16.118,
9.82900002
],
[
10.203,
15.998,
... | [
true,
true,
true
] | C172 | 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... | 172 | 1 | 3 | [
1,
1,
1
] | [
"Defects"
] | null | data/MD/5109/MD_2703156326437520260335109.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 5], "kpoints-density": [3.18369946, 3.18369946, 9.78828399]}, "hash": "2703156326437520260335109326397903632587396343374620384231851224941160608090623784065649432207336237082380818599831996549818663916605703825370049019526564", "id": "MD_2703156326437... |
PO_1004565406676359769090516 | 10045654066763597690905166599584392597086116534677250821395864900209969718703818679846755591515491524527218811585259372275085962683127900732172877232477799 | 2025-04-16T21:09:01 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -82.389166 | [
[
2.79370032,
6.36274805,
0.12268006
],
[
-19.31883517,
5.45871826,
-16.2093839
],
[
-0.76401551,
-1.82586457,
4.89125354
],
[
-2.62399782,
1.54885367,
-4.13237935
],
[
1.87461894,
2.5736847,
9.29099785
],
[
17.99211195,
-11.961... | [
[
22.5647533,
0.85418022,
9.11511883
],
[
0.85418022,
14.22404024,
-0.54678254
],
[
9.11511883,
-0.54678254,
14.73654935
]
] | true | null | null | null | null | null | 25.802308 | 10.264595 | null | CO_8877359889084038195667731 | 8877359889084038195667731037492433211599615758851659370795717331446618561068746461637786169366287215302014017736055110537688096746299956906314230452403224 | 4053787769605469337259284145102404693455693045355443643465307425833098058139591379871746384770038293703505193494325017056454776218666770253527445990918492 | [
[
3.42617933,
0,
0
],
[
0,
3.42617933,
0
],
[
0,
0,
6.08572661
]
] | [
[
2.55660296,
0.76163466,
4.31058649
],
[
0.54174473,
0.48286653,
3.64053497
],
[
3.23332367,
2.60575492,
2.43593251
],
[
2.20401703,
1.98054877,
3.46624621
],
[
2.52530323,
3.17453119,
1.12802442
],
[
1.2892609,
3.39706003,
... | [
true,
true,
true
] | C12 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"Crystalline_RSS"
] | null | data/MD/5271/MD_5000375600901454899675271.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [3, 3, 3], "kpoints-density": [1.63618879, 1.63618879, 2.90626868]}, "hash": "5000375600901454899675271402509288555854834212804245888318661451497078906136412666492098555931282095316735788993245181079145138470096178846605969643073518", "id": "MD_5000375600901... |
PO_1004608667548448593790290 | 10046086675484485937902907688103978136286709019225221558083654264207573016773592793417293920273262371538898893661122372519161493175927488960504105948514587 | 2025-04-16T21:23:51 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -286.935769 | [
[
-2.84142044,
-0.6718626,
-0.79808535
],
[
1.30636454,
-0.57654426,
-0.47709225
],
[
0.16145826,
-0.08254402,
2.05816329
],
[
0.62028047,
-0.43397474,
-0.74663258
],
[
-0.65702083,
-0.06948527,
-1.5559491
],
[
0.93409072,
-2.22... | [] | null | null | null | null | null | null | 4.226071 | 2.166838 | null | CO_8999071189248599713268693 | 8999071189248599713268693139536954304927285847057580430018716879868758108407750084604233028321479871997126777287996535139735994833998546115955279716480157 | 3110603530952837747414776722724069194587079861191435643216207101092730485709145492015878297184132598311524000371844690866567466562276372075717567602362979 | [
[
20.668,
0,
0
],
[
0,
20.668,
0
],
[
0,
0,
20.668
]
] | [
[
12.94000001,
11.866,
11.9050001
],
[
9.58100007,
12.48900007,
13.14600003
],
[
10.94200006,
12.27300004,
13.07300004
],
[
7.665,
12.359,
11.94499992
],
[
8.98200009,
12.81999995,
11.88600001
],
[
12.89799995,
11.066,
13.12... | [
true,
true,
true
] | C40 | 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
] | 40 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes"
] | null | data/MD/7214/MD_1313853073399771919587214.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 1], "kpoints-density": [3.29003502, 3.29003502, 3.29003502]}, "hash": "1313853073399771919587214902035929524134070450537200082185478384661864569225506122050253109821872366788111558613655243324335580362429797423337906817951195", "id": "MD_1313853073399... |
PO_1004839285011883833350233 | 10048392850118838333502331197316470296507643716301601654508622272525405842460933195341565151803703601130104954450774142575219065555989663391333104785445882 | 2025-04-16T21:56:50 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -91.277437 | [
[
-0.84337922,
0.24235174,
0.11732561
],
[
1.99729281,
-1.13329879,
-0.49112393
],
[
-0.20063638,
0.77727699,
-1.97154765
],
[
-0.5227699,
0.22669517,
2.83095545
],
[
0.42683285,
-0.30000878,
-0.12790244
],
[
-3.17903434,
0.6153... | [
[
-5.3074135,
1.49629145,
-15.17420719
],
[
1.49629145,
8.00184296,
2.27700585
],
[
-15.17420719,
2.27700585,
8.10795775
]
] | true | null | null | null | null | null | 5.306533 | 2.761967 | null | CO_6835034544231187760948227 | 6835034544231187760948227820780632066992026140294543189036741750521575330186073412043392584294759761489740928537005474979202968833049008518467831056347315 | 9169755245549985398192777088208042909780716732373060759819632030674615175584577736430246139331660371829392662959529663855245632562269467198075160685548304 | [
[
5.562,
0,
0
],
[
0,
3.228,
0
],
[
-0.01912178,
0,
4.97996329
]
] | [
[
3.2331218,
0.62800001,
0.49603671
],
[
3.47800001,
0.59700001,
3.94600001
],
[
4.19012178,
1.66600001,
1.18603672
],
[
1.97712178,
1.675,
0.56303669
],
[
0.89299999,
2.697,
4.94399999
],
[
3.72100002,
2.55299999,
3.064
]... | [
true,
true,
true
] | C14 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | 1 | 3 | [
1,
1,
1
] | [
"Crystalline_RSS"
] | null | data/MD/3513/MD_7626240541950109077513513.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [4.4269341, 2.56924546, 3.96370583]}, "hash": "7626240541950109077513513344410844691346598884094767347596028628994527197486266879281921324177850322412746701300717822652324644401341344736258772754023848", "id": "MD_76262405419501... |
PO_1004881249406098388314181 | 10048812494060983883141815209585557168183459349562695683410508717673504794239740861932579599312631909482341000332246945610365125630798935017353908376492947 | 2025-04-16T21:27:22 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -268.602101 | [
[
10.06267784,
-4.12208667,
11.05497109
],
[
-2.39444814,
1.47795891,
7.58832099
],
[
4.2928059,
6.50900583,
-10.38753773
],
[
2.4723427,
5.31587925,
-5.01258945
],
[
-4.49797063,
-2.67562425,
-2.76407476
],
[
9.52782111,
7.9410... | [] | null | null | null | null | null | null | 21.345457 | 8.80899 | null | CO_1286026228004559221197438 | 12860262280045592211974380631760796294631778292600460980765822153225401379955023168119149100977049355397880621890182729484413496420405159879415814637223317 | 150098409476825666536439004990688486787784418138353908788234614967303920894519282547693532239463688198979331244010132011548751783203327271714078146157156 | [
[
11.1838,
0,
0
],
[
0,
10.4747,
0
],
[
0,
0,
9.8005
]
] | [
[
8.28600115,
5.09998101,
3.58745068
],
[
4.96073263,
3.37065895,
6.41800335
],
[
6.06385994,
7.96622293,
5.46548649
],
[
7.35104251,
7.47470664,
5.37854037
],
[
5.31563151,
8.02730394,
4.28250802
],
[
3.8482211,
7.46785734,
... | [
true,
true,
true
] | C40 | 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
] | 40 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes"
] | null | data/MD/5949/MD_2755949780674060535015949.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [9.76122254, 2.00573066, 3.63578478]}, "hash": "2755949780674060535015949167223177612530866423622494759289884407003367036487019833350503596968386146325174279015415175872267551153944213572004806671920966", "id": "MD_2755949780674... |
PO_1005026050402104140090843 | 10050260504021041400908432350824356152750457862502822050896622684708274196081678974629089545266945816770061916238039332867743525404217281485488129324499099 | 2025-04-16T18:54:22 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -210.123739 | [
[
1.51293048,
-0.71400429,
1.47507832
],
[
-3.22884723,
0.92098706,
1.68416558
],
[
0.91699396,
0.42819509,
1.19686042
],
[
1.8237552,
0.4176854,
0.64615237
],
[
1.53143335,
-0.96602118,
1.14469138
],
[
-2.26304124,
0.87905015,
... | [] | null | null | null | null | null | null | 3.756339 | 1.895988 | null | CO_6885629224702085779223227 | 6885629224702085779223227118092973437197680825397383162553527164546104842839791349200246327220471871922472006159870810789662845496661925572306636170294635 | 7699485642903962737686019751844526799887967819800206873662152438721893162662258998600337490478642813874360764284630683084395268803893438602482239828480533 | [
[
20.727,
0,
0
],
[
0,
20.727,
0
],
[
0,
0,
20.727
]
] | [
[
12.7520001,
10.90700008,
12.05600008
],
[
11.7790001,
11.81399992,
11.79799992
],
[
9.59500005,
11.57600007,
10.42700007
],
[
10.97499998,
11.37999996,
10.58700007
],
[
12.7440001,
9.88600008,
11.0219999
],
[
11.64099994,
10.1... | [
true,
true,
true
] | C30 | 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
] | 30 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes"
] | null | data/MD/4581/MD_3870121678200073148944581.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 1], "kpoints-density": [3.29942693, 3.29942693, 3.29942693]}, "hash": "3870121678200073148944581900582414431322885810903849423968233652833574472352394203877369068143245829164418086421880178516720551271897330935647868202615697", "id": "MD_3870121678200... |
PO_1005189324154964771517408 | 10051893241549647715174081968846773469100964912092207567747423381369028035703063376894899270695158508100395997299155052207183067913605899670769379170383133 | 2025-04-17T18:26:41 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -222.743697 | [
[
-3.23663973,
0.21193835,
-11.53795148
],
[
-5.87776035,
2.92899082,
-11.82740002
],
[
-0.05290743,
5.59721226,
-1.28661763
],
[
1.3594008,
-4.1333689,
4.06046547
],
[
0.09783694,
1.57959888,
-1.46932604
],
[
5.38409423,
-6.075... | [
[
-7.33437461,
-12.25291473,
8.13082964
],
[
-12.25291473,
1.86232947,
2.14286621
],
[
8.13082964,
2.14286621,
9.45162764
]
] | true | null | null | null | null | null | 14.238677 | 5.815425 | null | CO_1084898508106191218271757 | 10848985081061912182717576220581614431170245555666467019974445609811343096825533454480475027179486294981951033965526890408244225436757671724165525654542261 | 6487348348268146104192835143189618333126765189410394849563309835852235407286460966649977496356839421202908276033930090072259218651988338827324315652534939 | [
[
6.762196,
0,
0
],
[
0,
6.762196,
0
],
[
0,
0,
9.016262
]
] | [
[
0.64467396,
4.29112729,
0.13802995
],
[
1.55663047,
6.10496465,
3.06828806
],
[
4.95248358,
3.57291445,
0.57268591
],
[
4.04666714,
0.50468974,
3.96990524
],
[
4.00487001,
1.74186054,
4.31303712
],
[
6.03684228,
1.47062886,
... | [
true,
true,
true
] | C36 | 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
] | 36 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_171",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_203"
] | null | data/MD/9081/MD_1139179546322306849009081.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 1], "kpoints-density": [7.8695348, 7.85239638, 2.6280616]}, "hash": "1139179546322306849009081772129962079781154370522044504098475148039971352428695441610200361801138581461431989979883103631654148071699151176863667995447343", "id": "MD_113917954632230... |
PO_1005184614232382998054486 | 10051846142323829980544869025675172917701664017113091640776026417283476823741744157729825785705405086332285500792153862660643402204274523978380446027681846 | 2025-04-16T21:51:46 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,158.056616 | [
[
0.07091617,
-0.74132869,
0.76232962
],
[
1.49774929,
-1.67604606,
-0.05485756
],
[
0.05212169,
0.49624741,
-1.7341462
],
[
0.05489523,
-0.94335682,
0.47333945
],
[
-1.31427869,
1.43885776,
1.19983082
],
[
-0.51257997,
-1.92049... | [
[
-47.5828652,
-15.6745854,
-1.35604123
],
[
-15.6745854,
-17.19015716,
10.02036895
],
[
-1.35604123,
10.02036895,
79.86178822
]
] | true | null | null | null | null | null | 12.699911 | 3.316505 | null | CO_9170426827964596173471431 | 9170426827964596173471431925446332222228686379997426628748529290901647040972914428293139883234697381819463882399597770580213824552267309313667644879827968 | 6657373702948721350966665054312147195147563775463784436398248685419506877138521287344933409109265825039824615092807317152643167227204202211025731639978937 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
21.3
]
] | [
[
13.097,
10.49,
5.65699991
],
[
12.677,
11.851,
18.77600006
],
[
11.469,
13.164,
15.48400007
],
[
11.463,
12.906,
16.87000001
],
[
10.473,
13.228,
17.88100004
],
[
10.862,
13.272,
19.3009999
],
[
9.418,
13.991,
... | [
true,
true,
true
] | C160 | 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... | 160 | 1 | 3 | [
1,
1,
1
] | [
"Defects",
"G_A_P_-_2_0_Training_Dataset_Defects__Defects_150"
] | null | data/MD/7721/MD_8305215965127471715377721.json | data/MD/9501/MD_1207782181610877799959501.json | null | {"config_type": "Defects", "hash": "12077821816108777999595015635591250091577524131915989972954135777234105449807408639784311124184513299586050913613953478762760474367934303413541369416205628", "id": "MD_1207782181610877799959501"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 5], "kpoints-density": [3.18369946, 3.18369946, 16.95319962]}, "hash": "8305215965127471715377721175329429716005366032780229635683092321162943140391026316611290393088873031511579836694948987521678682904655107978207744792031016", "id": "MD_830521596512... |
PO_1005372834210571065354200 | 10053728342105710653542007675196707280659317627693970711989771115715800877215355542379876654283913549611523201037275746119137279368576954920669550525981632 | 2025-04-16T16:46:17 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -214.407776 | [
[
-1.70878304,
-0.48222959,
-3.13100594
],
[
0.71187693,
0.87269946,
-1.05772086
],
[
-2.56925125,
1.52364717,
-1.14554132
],
[
-0.78424391,
0.39600687,
-1.01401693
],
[
-0.82227664,
0.87413828,
1.77927099
],
[
-1.25658204,
1.23... | [] | null | null | null | null | null | null | 12.512757 | 4.104593 | null | CO_3363456017501303009837346 | 3363456017501303009837346186321932605968622343031290887348448677470317357763729491048577012763628413481981315495393626731310828863553680443172617058988138 | 11659884382152322958472940927257286391593738450301953219130508967050816422724452357085495183588558945937666560464721491926126421883697650745942488725606047 | [
[
12.333,
0,
0
],
[
0,
2.525,
0
],
[
-0.02866554,
0,
6.31693496
]
] | [
[
5.46066551,
1.343,
0.55706504
],
[
11.43066551,
2.48300001,
0.46806505
],
[
3.61800001,
2.424,
3.42900001
],
[
9.75600002,
1.286,
3.46199999
],
[
6.56999998,
1.27300001,
5.72200002
],
[
0.28600002,
2.48500001,
5.77499999
... | [
true,
true,
true
] | C32 | 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
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"SACADA"
] | null | data/MD/2722/MD_8899694769395216971472722.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [9.81614136, 2.00971028, 5.02785737]}, "hash": "889969476939521697147272285936688408101567295080395158500933663679860304990650281432559741896270275430687417440012952595395818498300546239265897642910809", "id": "MD_88996947693952... |
PO_1005435021191116410297052 | 10054350211911164102970528880817053787045339663636028633432993570110363108629413896880715044795958753434256007710689176780948229693594186711875590457994966 | 2025-04-16T19:57:50 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -251.196163 | [
[
0.3174088,
-0.74694746,
-0.6125206
],
[
0.84554776,
0.21425795,
0.3362078
],
[
0.82284192,
1.27835776,
-0.3109206
],
[
-0.88613896,
-2.28926018,
2.02590495
],
[
-0.0918078,
-0.24286143,
-2.69399692
],
[
-0.76022569,
0.68687474... | [
[
14.93831358,
-0.20253587,
-0.02621009
],
[
-0.20253587,
14.72912037,
0.59257062
],
[
-0.02621009,
0.59257062,
13.01791601
]
] | true | null | null | null | null | null | 4.019932 | 2.212607 | null | CO_3554445784776580682282186 | 3554445784776580682282186291665586600672135251059448357992949885540149455324469070505994575201675614787613426966287516533323851988580728860087459572469892 | 4617038156158698831232278176276581528387983636903073941452831802598695275044538445206208741579345926901268173356318809759752872679929552480408993465454345 | [
[
4.98301641,
0,
0
],
[
-2.49150821,
4.3154188,
0
],
[
0,
0,
8.32055454
]
] | [
[
0.10442429,
1.53716771,
0.21863588
],
[
0.11244747,
2.9300566,
3.84730377
],
[
2.59225176,
1.45741493,
4.39222429
],
[
2.61825058,
1.55840251,
1.70713841
],
[
0.10656013,
2.95965088,
2.34197683
],
[
0.13872374,
2.94310354,
... | [
true,
true,
true
] | C32 | 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
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"Diamond"
] | null | data/MD/4193/MD_1689472959036099210344193.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [8, 8, 8], "kpoints-density": [6.34577066, 6.34577066, 10.59605799]}, "hash": "1689472959036099210344193059998758594888068075841098643784193758586183702187906573362982546761266073346007022718158468577932163187007538986913009977067236", "id": "MD_168947295903... |
PO_1005462540228611132865380 | 10054625402286111328653804000955783727995071338490878202571535752725886172423735216738058091899386210809319103032464341851012552904994598034673153102951532 | 2025-04-16T18:45:26 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,674.998584 | [
[
-0.01042371,
-0.14675465,
-0.0178421
],
[
-0.05617308,
-0.10858338,
-0.02747275
],
[
0.02747275,
0.05617308,
-0.10858338
],
[
-0.05617308,
0.10858338,
0.02747275
],
[
0.02747275,
-0.05617308,
0.10858338
],
[
0.05617308,
0.1085... | [] | null | null | null | null | null | null | 0.148202 | 0.114901 | null | CO_1281276434317633530716016 | 12812764343176335307160163145715291549263718179656042686975199903814271354941796975561221411562119527301488288480609409827617915414316025445023051892237876 | 1111714553513038699313522768845231442806696739881419925802358362714302588707469576879220562291641176656149018344995404979611103026556488649856851695954058 | [
[
16.1325,
0,
0
],
[
0,
16.1325,
0
],
[
0,
0,
16.1325
]
] | [
[
5.03963167,
14.3398566,
13.3312527
],
[
3.9524625,
1.85991593,
11.45036453
],
[
5.91627173,
13.41417375,
1.85991593
],
[
3.9524625,
15.50672032,
5.91627173
],
[
5.91627173,
3.9524625,
15.50672032
],
[
13.41417375,
15.50672032,... | [
true,
true,
true
] | C216 | 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... | 216 | 1 | 3 | [
1,
1,
1
] | [
"SACADA",
"G_A_P_-_2_0_Training_Dataset_SACADA__SACADA_597"
] | null | data/MD/0720/MD_1334989110670409463650720.json | data/MD/7003/MD_5480344686708096561537003.json | null | {"config_type": "SACADA", "hash": "5480344686708096561537003556621919984087037691965353704805655226900476675576603215444544421819610758448878434088449353935440012490552835358450377372329703", "id": "MD_5480344686708096561537003"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [3, 3, 3], "kpoints-density": [7.70415473, 7.70415473, 7.70415473]}, "hash": "13349891106704094636507206844956567684099696932313642225165701698400717947059764524773561954583504568801651430956471487869001492455319958357557110627740262", "id": "MD_133498911067... |
PO_1005496310993704819688058 | 10054963109937048196880589869990431457466722226315984221804487043559423585077686588674971872957599030447941320766173039747771809449357128628313287128293061 | 2025-04-16T21:22:14 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -265.608108 | [
[
-3.13993895,
-7.54290798,
-4.3269972
],
[
6.70687334,
-2.64952006,
-0.30900765
],
[
8.16399673,
2.04110589,
-3.2164476
],
[
-0.08880295,
1.61308836,
-1.9046424
],
[
1.77060794,
-2.11001567,
4.10603458
],
[
-5.41964363,
-5.1220... | [] | null | null | null | null | null | null | 21.717688 | 8.585136 | null | CO_7256385380675850481755006 | 7256385380675850481755006436981953771121163564088513521735303056417565527313675225044331379076009121736104879373586682906689750867740939647044144819029311 | 12414244901981649532172514181155755593869305133624709234897783235680360225883602116097273470342010657341944763735484993542963654825604659655096438706424296 | [
[
12.169,
0,
0
],
[
0,
9.807,
0
],
[
0,
0,
9.5369
]
] | [
[
5.9840443,
2.94825164,
6.03363528
],
[
7.64069813,
4.06162828,
6.83276474
],
[
6.39724172,
7.41015037,
4.85362711
],
[
7.67514771,
7.09319745,
5.55367247
],
[
9.12411152,
3.4308901,
4.76699362
],
[
8.33250687,
3.23642464,
... | [
true,
true,
true
] | C40 | 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
] | 40 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes"
] | null | data/MD/3349/MD_1216145108356518000653349.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [6.68895256, 7.03756765, 10.720312]}, "hash": "12161451083565180006533498519757195727975875331825401928213119382058338501146669352453906499955922074193366178891593191979107904857330155269795406598107647", "id": "MD_1216145108356... |
PO_1005776588281193701085865 | 1005776588281193701085865774026961100776730956419609928654904821272706179835060718890170514118636211216910144449025428731427372283422875955865872456391368 | 2025-04-16T15:44:43 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -116.045851 | [
[
-2.79774101,
0.21988024,
-2.4898603
],
[
0.91917906,
-3.04714055,
3.20626319
],
[
-2.69290707,
2.26056875,
0.33417069
],
[
3.78097508,
-0.50782924,
-4.24620599
],
[
1.86362169,
-1.54743123,
-0.50753917
],
[
0.79241774,
0.00472... | [] | null | null | null | null | null | null | 5.708233 | 3.265389 | null | CO_1001896949138117173131485 | 10018969491381171731314857782950286339486221595800722150568194552335063968783983582934352089042287380010775270260037934688732998968205621865176262988692251 | 9688395374621394973521506576550101735333885360650894865036768304137438370096340229165715520875498211921339953075372350223502075018638593500072743962409307 | [
[
3.56,
0,
0
],
[
0,
3.56,
0
],
[
0,
0,
8.533
]
] | [
[
0.063,
1.63499999,
7.08300002
],
[
3.472,
0.18499999,
6.97599996
],
[
0.09599999,
1.86400002,
5.49900003
],
[
3.427,
3.41200001,
5.57200002
],
[
2.77499999,
0.93600001,
3.37099996
],
[
2.49899999,
2.67400002,
7.63499996
... | [
true,
true,
true
] | C16 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"SACADA"
] | null | data/MD/7021/MD_1080477825311022850947021.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [2.83349252, 2.83349252, 6.79162687]}, "hash": "10804778253110228509470218549516890400938607035971684163950809450278873980414195364531735112504189679185209238858971291467667488296093571578577775945232190", "id": "MD_108047782531... |
PO_1005734720340881366334954 | 10057347203408813663349548789686252966485530125993429386734537643863038497175260165416998165870374098066037461781016115539925482309360725507012670352747502 | 2025-04-16T17:33:31 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -654.680241 | [
[
-10.31240095,
8.53403386,
-3.77749796
],
[
-3.70817944,
1.09070211,
3.06573182
],
[
0.67848839,
-2.89663486,
-1.71437267
],
[
-6.40393059,
-16.24949014,
20.23758194
],
[
-5.26174596,
-1.65093356,
4.01520331
],
[
3.91073104,
7.... | [
[
369.33754221,
-13.23875235,
-34.30492424
],
[
-13.23875235,
328.09392268,
1.91441781
],
[
-34.30492424,
1.91441781,
406.23328234
]
] | true | null | null | null | null | null | 28.021424 | 8.059794 | null | CO_2517760629093308340485208 | 251776062909330834048520863354345756487942887904354110294685689686843766205337735832697796939073223497128495796956445219216274887388169407840122821738663 | 9907209339634512867852913086071547382980566112472097715800565205162684525893263011821768894887322549221780949888982881696875949910552168808708299391622110 | [
[
9.102294,
0,
0
],
[
0,
9.102294,
0
],
[
0,
0,
9.102294
]
] | [
[
3.98462932,
3.06937546,
1.26834095
],
[
7.88062051,
1.65841976,
5.43415144
],
[
5.46848529,
2.82038221,
8.78669926
],
[
6.71820295,
3.83569759,
4.32801336
],
[
4.66318714,
7.7444775,
4.23585264
],
[
7.95523201,
5.83293204,
... | [
true,
true,
true
] | C125 | 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... | 125 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_2047",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2442"
] | null | data/MD/1731/MD_8319516711552578048361731.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [4, 4, 4], "kpoints-density": [5.7957937, 5.7957937, 5.7957937]}, "hash": "8319516711552578048361731753508966605929621043178638204715599402835260678227740383813945421193715309974430300614339304140520673127088192797910933010913905", "id": "MD_8319516711552578... |
PO_1005579444641825111602346 | 1005579444641825111602346322703380788241293170476401456168575760551988814071718710583452027375460142045866613549602528086245991883649629410936515605052842 | 2025-04-16T21:22:14 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -343.176446 | [
[
-0.05491172,
0,
0.0657679
],
[
-0.03408045,
0,
0.06378686
],
[
0.03408045,
0,
-0.06378686
],
[
-0.03408045,
0,
0.06378686
],
[
0.03408045,
0,
-0.06378686
],
[
-0.03358027,
0,
0.0688065
],
[
0.03358027,
0,
-... | [] | null | null | null | null | null | null | 0.154445 | 0.088894 | null | CO_2895554325830046885181718 | 2895554325830046885181718298247188978312566591923578120980655141178390129239345435107055804303624432208048131010342020864419901390485687326763469084391078 | 7694477108475646820404756509417535232188695389273190011329960040831496389663440175645715816123337067585528558803988978622616328941899173716120469950085859 | [
[
23.4168,
0,
0
],
[
0,
2.5127,
0
],
[
-0.27322535,
0,
4.31395627
]
] | [
[
11.77069902,
0.628175,
2.89850408
],
[
2.14090858,
0.628175,
2.30481742
],
[
21.00266607,
0.628175,
2.00913885
],
[
13.84930858,
1.884525,
2.30481742
],
[
9.29426607,
1.884525,
2.00913885
],
[
9.83892486,
0.628175,
1.31799... | [
true,
true,
true
] | C44 | 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
] | 44 | 1 | 3 | [
1,
1,
1
] | [
"SACADA"
] | null | data/MD/2808/MD_4753928823655102922082808.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [3, 3, 3], "kpoints-density": [11.18280802, 1.19995224, 2.06427889]}, "hash": "4753928823655102922082808156962985783805123834221363218153417265030742576562363444190066069383638390967451878164505026051285748112675583215318250082152686", "id": "MD_475392882365... |
PO_1003373335809452899479872 | 10033733358094528994798724147332420724990751309936204076377299986953215752481063513929609967279910518808896946534524989364282526466149004807790980886155290 | 2025-04-16T18:27:12 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -93.228279 | [
[
-4.61770758,
-0.19290366,
0.90764772
],
[
8.20801432,
0.90574879,
2.5208438
],
[
2.2327302,
-0.04600889,
0.3114146
],
[
-3.46351959,
-0.53613222,
2.71758573
],
[
2.26812798,
-0.31965033,
-2.70915917
],
[
-7.28526062,
-2.083782... | [
[
-7.45358114,
23.27624953,
16.82707613
],
[
23.27624953,
11.36643767,
5.02103329
],
[
16.82707613,
5.02103329,
10.04053853
]
] | true | null | null | null | null | null | 8.634033 | 4.385231 | null | CO_9582871907132658770177624 | 9582871907132658770177624607846830927755033544488927251611431295405965380987247127475000422253395740148237707409922516389460035620440280281766003999418001 | 7734882768785168104323127098494476215800536932451613924278531696880492140452264663103377671647484716939939219786695712958925712704392952411022995375677164 | [
[
3.44,
0,
0
],
[
0,
4.56697489,
0
],
[
0.00759707,
0.00187408,
5.44099437
]
] | [
[
2.39840294,
2.92712593,
1.60000563
],
[
2.29199999,
1.551,
2.27599999
],
[
1.233,
0.92699999,
3.14399997
],
[
1.36200002,
4.10499999,
2.55599998
],
[
1.90500001,
2.92699999,
4.84699998
],
[
0.16740293,
3.63712593,
0.847005... | [
true,
true,
true
] | C14 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | 1 | 3 | [
1,
1,
1
] | [
"Crystalline_RSS"
] | null | data/MD/4238/MD_1048847350159661639464238.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [2.73798153, 3.63496887, 4.33062719]}, "hash": "10488473501596616394642381494707619894002673773989711852986366157142032819252753993596053045769597269043906649721184646660880499439479708204769820832631954", "id": "MD_104884735015... |
PO_1003329837818005649336014 | 10033298378180056493360140728989611961737311785301565422111812229196020871133716770026265114048368115312528482451738079824344666980709032119350965040129452 | 2025-04-16T16:26:45 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -287.708258 | [
[
-1.32232384,
-1.85543545,
1.04074814
],
[
-1.14632181,
0.20901196,
-0.38420325
],
[
-0.49075308,
-0.3543799,
-1.89052717
],
[
0.79194777,
1.39006785,
0.0220787
],
[
-1.04425306,
-0.32855825,
-0.22456251
],
[
1.27190536,
0.0112... | [] | null | null | null | null | null | null | 3.426419 | 1.919953 | null | CO_1065761916311735364207442 | 10657619163117353642074425639956213369544467129431443258848772621957919347245375238314137875531731878489405943043958395084294441178787558637803222009181976 | 5582868526046904013448729139814464198111430457883237331381898577501033684738293483078056048273195501431189628963461822913254303283272955524174012349352393 | [
[
12.293856,
0,
0
],
[
0,
10.008852,
0
],
[
0,
0,
9.515376
]
] | [
[
2.69739003,
3.93668998,
4.91986797
],
[
5.26921799,
5.71914001,
2.55877196
],
[
6.98271597,
7.184166,
3.56643001
],
[
6.62612394,
6.13315797,
2.67076803
],
[
5.26707603,
4.28287795,
2.55000002
],
[
4.18077604,
3.61977599,
... | [
true,
true,
true
] | C40 | 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
] | 40 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes"
] | null | data/MD/2403/MD_7056821919711403734442403.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 1], "kpoints-density": [1.95699713, 1.59325883, 1.51470487]}, "hash": "7056821919711403734442403437953771279005416588156980115374415171174197484753997301040471079952539383694244135005903580229675754173579132823529194540606632", "id": "MD_7056821919711... |
PO_1003527713089942486254535 | 10035277130899424862545359645446323024896862266311558006290175327213255234033911198620025986644761469909640159335422378656581169678856779184953795959971746 | 2025-04-16T17:18:18 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -179.885385 | [
[
0.83888903,
-3.96619563,
-1.02173246
],
[
-1.37509777,
-1.20177958,
-2.36433108
],
[
3.28659638,
-0.69176058,
2.13945486
],
[
0.10368898,
0.60723466,
1.98894196
],
[
0.65989877,
-0.99404593,
0.30852537
],
[
-1.50667483,
-1.002... | [
[
19.42037687,
5.28426346,
-0.24964866
],
[
5.28426346,
10.4686151,
3.13864701
],
[
-0.24964866,
3.13864701,
5.06556128
]
] | true | null | null | null | null | null | 10.247971 | 3.070534 | null | CO_4157687598230897838696893 | 4157687598230897838696893932358182514806970152855799068291787184101846429692578404026823818483436092708921758713138491577460208132554558973134269323520906 | 5122165881551102182035534954219651836431270763909803077145510872164566170882164970636993575570745387442346839868633159520306893375699928047454428014124647 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
4.26
]
] | [
[
12.33,
10.109,
1.65599998
],
[
12.177,
8.875,
2.40699998
],
[
11.185,
8.033,
1.59399998
],
[
11.281,
7.858,
0.20899999
],
[
10.09,
7.63,
3.77999998
],
[
10.101,
7.681,
2.40900001
],
[
8.866,
7.804,
1.676999... | [
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
] | [
"Nanotubes",
"G_A_P_-_2_0_Training_Dataset_Nanotubes__Nanotubes_104"
] | null | data/MD/7301/MD_9742761507213878149037301.json | data/MD/8594/MD_1105571569355445991488594.json | null | {"config_type": "Nanotubes", "hash": "11055715693554459914885947298580775981544147966909205640711282261053795822891415887689747161245588954545227534749275252616220040113438127925364296438142963", "id": "MD_1105571569355445991488594"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [17, 17, 6], "kpoints-density": [6.25650334, 6.41708045, 6.13737727]}, "hash": "9742761507213878149037301181056419820692328468923524503648272893054005659200733046810916959353866828296429517574504793526792098791770605681249044954522315", "id": "MD_97427615072... |
PO_1003420508523858920357540 | 10034205085238589203575400182942136416821574769582191531084291831101361843273276930851592414060908163510844690205281810148303521074720772104193712408647887 | 2025-04-16T21:57:13 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -351.626419 | [
[
3.33176487,
4.00988431,
-1.38987299
],
[
-2.09384974,
4.59621754,
-2.1777553
],
[
0.81677464,
4.07808053,
-5.27347335
],
[
-5.91698389,
10.52759248,
2.8390511
],
[
5.88844308,
2.32264219,
0.7037609
],
[
7.12571337,
-6.13453563... | [
[
118.77881171,
39.10447933,
5.66523329
],
[
39.10447933,
78.08584524,
-25.39418872
],
[
5.66523329,
-25.39418872,
64.64858266
]
] | true | null | null | null | null | null | 16.657387 | 5.980397 | null | CO_1209118217654517487063800 | 1209118217654517487063800370723229469370488772782297691014242262699031882700998059138260129168990124562795129684824593244492585932211770254548199115940542 | 7357411010674231082161150783399740211383302057797384517011527456186973173496076026146662629057811924663365426922031357102525895592519881551106894188795450 | [
[
7.527393,
0,
0
],
[
0,
7.527393,
0
],
[
0,
0,
7.527393
]
] | [
[
3.7906822,
2.98753195,
0.93138692
],
[
5.74320515,
0.17671308,
1.38849539
],
[
5.65739287,
0.89443495,
0.12366754
],
[
0.79785097,
3.80222922,
4.71698813
],
[
0.80546869,
1.15865397,
0.62502202
],
[
7.00208635,
7.2860422,
... | [
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
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_2488",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2968"
] | null | data/MD/3587/MD_1069042614133557620923587.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [5.99123926, 5.99123926, 5.99123926]}, "hash": "10690426141335576209235875245669867077585514091888070612775887247939607896739504498804365446147330732450198127827383446087238678962939530996802519675452025", "id": "MD_106904261413... |
PO_1003497669972688456561253 | 10034976699726884565612537227909826290034276589281190025207223723267775669678135893138424031071178170149948956366473597125652743546671435040072773073409977 | 2025-04-17T18:37:27 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -120.763445 | [
[
1.15737398,
1.227314,
-1.14418439
],
[
-0.41342692,
1.5920417,
-0.84350652
],
[
2.01653013,
0.54802173,
0.07276861
],
[
-1.10142527,
-0.69580071,
-0.15302846
],
[
1.26519672,
2.37737564,
0.53250248
],
[
-0.31090483,
0.00952619... | [] | null | null | null | null | null | null | 4.75959 | 2.314844 | null | CO_8892024450731831418595776 | 8892024450731831418595776332881040742053926473124548350112436711129926660242781713460567402661735790097562597628748721899564329480311299143234145827449976 | 5431413728700051703448072523530265896620544409358888018937224343487869835377412890909503826855228176957352834873573993761708846260835967994827194241142326 | [
[
10.339,
0,
0
],
[
0,
2.521,
0
],
[
0,
0,
3.728
]
] | [
[
4.33300005,
1.75799999,
0.56800002
],
[
5.99200002,
1.80700001,
0.56399999
],
[
4.30700005,
0.508,
3.405
],
[
6.01399996,
0.58900001,
3.39400002
],
[
9.51100005,
0.67899999,
2.46200002
],
[
0.78999999,
0.72300001,
2.442000... | [
true,
true,
true
] | C16 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"SACADA"
] | null | data/MD/9654/MD_7843775263549252033519654.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [8.22906718, 2.00652658, 2.9672079]}, "hash": "7843775263549252033519654945315841188032210604333400325717701263395041127678130737832139873470175224492203134039011704778421022307032882725200848753255044", "id": "MD_78437752635492... |
PO_1003631676565632984253135 | 10036316765656329842531357329682439560219324338490495088594858442906498501412559443887070217692855877629828409872354592025707097448499319266256225789226569 | 2025-04-16T17:29:12 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -256.457449 | [
[
-0.49451334,
-1.19044401,
1.31500105
],
[
1.27218247,
1.67627367,
-0.61041458
],
[
0.5313801,
-0.29100758,
0.59779014
],
[
1.11140208,
-1.1252455,
-0.82237516
],
[
0.73332349,
-0.86242897,
0.06333248
],
[
1.69387491,
-1.228956... | [] | null | null | null | null | null | null | 4.136091 | 1.833569 | null | CO_8321647960003254747860410 | 8321647960003254747860410641017640348438753683773395249684592273862041005251028538828602123362765367931880229862734448024588777160850383338592290758690903 | 13364833945799707238588279575856199207293805146360285711910873852916258860466528323967154420249689372031563982705007673549875200400756680119592888328995922 | [
[
20.715,
0,
0
],
[
0,
20.715,
0
],
[
0,
0,
20.715
]
] | [
[
13.13600005,
10.35899997,
11.96699998
],
[
12.70799998,
9.62200005,
13.16500001
],
[
10.21599998,
12.15599992,
13.07200002
],
[
11.49799995,
11.68199991,
13.1640001
],
[
11.71400002,
10.41399996,
13.86099998
],
[
9.73299992,
1... | [
true,
true,
true
] | C36 | 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
] | 36 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes"
] | null | data/MD/2231/MD_3363770264445911874022231.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 1], "kpoints-density": [3.29751671, 3.29751671, 3.29751671]}, "hash": "3363770264445911874022231004890617367338728079838442462570962589785904670213226063158325056535965932392632103618530239732862904610732181523864419397095860", "id": "MD_3363770264445... |
PO_1003658660872335320168834 | 10036586608723353201688346081944329023435826448593407787510990499903261561574100939643754755819378065432557580650543576273146994939232597050314490204555491 | 2025-04-16T21:52:07 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -303.042909 | [
[
-2.17335212,
-6.78042983,
3.15628043
],
[
0.77880253,
2.25862829,
2.65846627
],
[
-0.92115406,
-3.50395944,
-0.75435241
],
[
2.51482873,
-1.57035485,
2.55791068
],
[
-0.675105,
-2.65183772,
1.49181083
],
[
-3.24893605,
-0.1233... | [
[
-27.8541085,
-5.44055253,
2.04258875
],
[
-5.44055253,
-8.31657334,
-1.29966534
],
[
2.04258875,
-1.29966534,
-21.22098485
]
] | true | null | null | null | null | null | 10.81374 | 3.96027 | null | CO_1173702652415030206064682 | 11737026524150302060646826632947928440199097680373485205067752762544211272140579714774155520025275917148240277235052190392035825550860650795008458228611462 | 2503515628342625281920176276382468612237537609224443678682800072522736856523783365561756205977493802383342469781727444164219979564422788888284899216390033 | [
[
8.931671,
0,
0
],
[
0,
8.931671,
0
],
[
0,
0,
6.698753
]
] | [
[
3.50088456,
2.07554171,
1.06108248
],
[
1.82691971,
8.51969768,
3.77238266
],
[
8.05592066,
6.26359331,
6.63041902
],
[
8.16822749,
2.17586224,
4.51632607
],
[
3.81412719,
5.07789612,
6.11582751
],
[
2.92909685,
8.55259302,
... | [
true,
true,
true
] | C48 | 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
] | 48 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_490",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_585"
] | null | data/MD/1752/MD_1141853359749395615551752.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [4, 4, 5], "kpoints-density": [5.68715123, 5.68715123, 5.33170408]}, "hash": "1141853359749395615551752976591965814416302020089801886541876223975298383225846542468993212054181943938270726226084689432715080085933210850371078940411532", "id": "MD_1141853359749... |
PO_1003642799744825451018735 | 10036427997448254510187354199479450572528569160836084894783020192148297587058880901655226836279359032193558364298242064026086546055724417986239557218933656 | 2025-04-16T16:07:10 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -412.258805 | [
[
-0.35948678,
4.12402522,
0.3903673
],
[
-1.49267866,
1.39501347,
0.17278858
],
[
2.65731074,
-2.3168699,
-2.24337536
],
[
0.20391181,
1.44096373,
0.30922949
],
[
-0.79386322,
1.33164035,
-1.12191934
],
[
-2.85349582,
-0.317894... | [
[
17.01463258,
11.30747906,
-11.90342133
],
[
11.30747906,
20.58934643,
7.63119786
],
[
-11.90342133,
7.63119786,
13.82800898
]
] | true | null | null | null | null | null | 7.735736 | 3.093613 | null | CO_1264958093713049006756634 | 1264958093713049006756634013454519903223475246105809548099531600142621818950658908205469038231693133095955666589496549853981301722136256866964757998997071 | 9678924380460617600422756063902809726144291129384477687432080978364626459351168181410370717876757373242255390826993097640712525524730845954770369313823338 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
11.271
]
] | [
[
12.264,
9.887,
2.17399996
],
[
7.976,
9.568,
4.56599999
],
[
8.738,
8.46,
4.39499999
],
[
7.964,
9.07,
6.89499999
],
[
9.079,
8.101,
6.65900001
],
[
8.383,
8.778,
9.36000003
],
[
9.541,
8.111,
9.07900003
... | [
true,
true,
true
] | C56 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 56 | 1 | 3 | [
1,
1,
1
] | [
"Nanotubes"
] | null | data/MD/1298/MD_6285378475485996087771298.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 5], "kpoints-density": [3.18369946, 3.18369946, 8.97086915]}, "hash": "6285378475485996087771298563983423842591407639557898991995880141306490796599136677549608467983709533410038436159180201725868372908884420741078815917118950", "id": "MD_6285378475485... |
PO_1003793536327786551297415 | 10037935363277865512974158089780282628057804176050855824218077242984016550621800931904311074716330471493583156644805900299011105236085165788102185355689139 | 2025-04-16T20:58:52 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -165.476101 | [
[
1.66369915,
4.19582248,
0.28913911
],
[
-2.99991792,
-0.55820143,
-0.57901399
],
[
3.72617161,
-1.44365209,
1.89095593
],
[
-0.62016278,
1.69746481,
0.87177562
],
[
3.72942629,
0.53349194,
4.18586881
],
[
-1.09862114,
3.266860... | [] | null | null | null | null | null | null | 6.719259 | 3.63628 | null | CO_4795019513658409325558355 | 4795019513658409325558355624050684756793131380234981967710704041977510587203887578309676478817536522180169183280627284891588074161101736258311767152959754 | 7578140680620726348615826068141684278133838672484050562080004388384843251783531342773407032693249900742493761602979750952825962585293659347978368466246933 | [
[
5.978,
0,
0
],
[
0,
5.978,
0
],
[
0,
0,
5.978
]
] | [
[
4.847,
1.112,
4.81900001
],
[
5.45000002,
4.69500003,
4.94999999
],
[
0.49599998,
5.06400003,
5.85500002
],
[
0.43599999,
1.481,
5.13800001
],
[
3.342,
4.24099998,
3.15399997
],
[
1.08300001,
1.92799999,
3.76899999
],
... | [
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
] | [
"SACADA"
] | null | data/MD/8474/MD_1027712618916506805208474.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [4.75803884, 4.75803884, 4.75803884]}, "hash": "10277126189165068052084743761818655208531418094569484015086649150912914450660265713737116886458395901681840631407226111531752689946244848951221980876981216", "id": "MD_102771261891... |
PO_1003797897837112807174721 | 10037978978371128071747214280469546218377173197864313718190814073450394633952951119202036347195753161883401252485995582298627218234233563162835657085425049 | 2025-04-17T17:56:16 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -288.781858 | [
[
-0.72328699,
0.27810997,
-2.46947341
],
[
1.41402873,
-2.34773948,
0.66829182
],
[
-0.40097889,
0.27331625,
1.73343033
],
[
-1.36183344,
-0.25710688,
0.87122252
],
[
0.40970066,
0.14922874,
-0.25335145
],
[
-0.64813943,
0.6380... | [] | null | null | null | null | null | null | 3.529386 | 2.176875 | null | CO_1006648338123821380055729 | 10066483381238213800557292897940364905461510708276517541877011313734335357158635136919522629412816101465910860215683105558975151590136918039918400572480982 | 3121191018081740631480724985836171670277020016500155883391800731767132625665781238255572829547434321055728111716618061680874586768269709754958635828242277 | [
[
11.40309,
0,
0
],
[
0,
11.339136,
0
],
[
0,
0,
9.562296
]
] | [
[
7.34369396,
3.98187594,
3.08274596
],
[
4.26921005,
3.76879804,
5.81767201
],
[
3.39394797,
4.84734604,
5.99198999
],
[
5.93242199,
7.437534,
6.69079196
],
[
5.224338,
6.21027005,
6.98016597
],
[
6.03095404,
5.00085595,
7.... | [
true,
true,
true
] | C40 | 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
] | 40 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes"
] | null | data/MD/3900/MD_2033111199029548634683900.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [5.35100287, 5.35100287, 12.57720471]}, "hash": "2033111199029548634683900604277744011297075982064924096720514699124468917351047232119462999291761224593057436671067965197211003662798388034107418985146141", "id": "MD_203311119902... |
PO_1003846022047059819291454 | 10038460220470598192914543475926382782059740625964980243558186589430913419299216310233270390369298917512857880306155325561568709338957145071950868438353841 | 2025-04-16T18:05:35 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,552.667578 | [
[
-0.46512942,
3.20335723,
1.05476686
],
[
1.29777108,
1.56275086,
0.53507324
],
[
1.11678521,
-0.54049787,
0.01947857
],
[
-3.24640706,
-1.81666871,
-0.74272609
],
[
-3.39358169,
-5.67937578,
1.20181428
],
[
7.6396305,
-0.09059... | [
[
-43.20086889,
2.67948447,
-0.09924833
],
[
2.67948447,
-3.2882365,
-5.86323389
],
[
-0.09924833,
-5.86323389,
-29.05712033
]
] | true | null | null | null | null | null | 11.701503 | 3.811999 | null | CO_1085156989136195097929091 | 10851569891361950979290912936444111515649525293595438849650901799775664018633926550038295643135504840067187674510444437521334915599259150554914213175164031 | 4061258665192133396732993603212858512473663269411346678875826173680852205290976268780889173046633119020177539449615656764586076066410948635703837488413151 | [
[
24.71820875,
0.00159436,
0
],
[
12.35646089,
21.34594503,
0
],
[
0,
0,
16.509483
]
] | [
[
23.96562731,
1.20096341,
0.06415585
],
[
25.21092824,
1.93212722,
0.15201849
],
[
1.74331057,
1.26799225,
0.10942931
],
[
3.08031508,
1.96710498,
0.04152713
],
[
4.26710751,
1.27830871,
16.37699473
],
[
5.38138737,
1.94845516,... | [
true,
true,
true
] | C200 | 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... | 200 | 1 | 3 | [
1,
1,
1
] | [
"Graphene"
] | null | data/MD/9081/MD_1139179546322306849009081.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 1], "kpoints-density": [7.8695348, 7.85239638, 2.6280616]}, "hash": "1139179546322306849009081772129962079781154370522044504098475148039971352428695441610200361801138581461431989979883103631654148071699151176863667995447343", "id": "MD_113917954632230... |
PO_1003844701852505091042205 | 10038447018525050910422058334246994429644307175711774758235578275561520306093374636645222731688317967026939493062948922000016246119187191151285180888380012 | 2025-04-16T16:57:08 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -302.737894 | [
[
-0.24514662,
1.44696035,
-1.72377842
],
[
-0.30444355,
0.71972223,
2.02812657
],
[
1.48049852,
-1.31017762,
-1.78624068
],
[
0.67885142,
5.10004353,
2.03714779
],
[
1.77776393,
-0.5119292,
1.61755621
],
[
1.04162288,
-5.710521... | [] | null | null | null | null | null | null | 5.845449 | 2.074269 | null | CO_1016573366142362863961853 | 1016573366142362863961853467976351829121877647193444689622978521557765489877198265178187897685428247574127283321503509365104053351565995334551950540868614 | 11027988749773770206002910948562916625390702673481897625921062527055178746587921577982811383759197630070733512783442640971526966402391530558980071463806896 | [
[
20.662,
0,
0
],
[
0,
20.662,
0
],
[
0,
0,
20.662
]
] | [
[
13.21099994,
8.27899996,
13.05899993
],
[
12.12299997,
7.65599996,
11.0120001
],
[
13.49200004,
10.82900007,
12.94899999
],
[
13.58400007,
10.6880001,
11.49100001
],
[
13.19599995,
9.60499993,
13.56499992
],
[
13.51099999,
9.5... | [
true,
true,
true
] | C42 | 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
] | 42 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes"
] | null | data/MD/5370/MD_8240764963629266906125370.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 1], "kpoints-density": [3.28907991, 3.28907991, 3.28907991]}, "hash": "824076496362926690612537038309026614940735520822909115770087558326324214014417552101153292770273783466334563229318619934424806635688481045474510819316592", "id": "MD_82407649636292... |
PO_1003891211842988558283625 | 10038912118429885582836253865437821480360422467260107102311434101709202242788908375539459965508416420989245059101576592025772843080415878210565199006148393 | 2025-04-16T17:35:02 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -38.194286 | [
[
1.81167255,
3.09628768,
0.45065009
],
[
0.2140215,
-2.22574192,
-0.07701311
],
[
0.33521669,
-3.49355077,
-0.67095325
],
[
-0.70638909,
-0.56718469,
0.08397239
],
[
-1.34231896,
1.1473196,
0.03036543
],
[
-0.31220269,
2.042870... | [] | null | null | null | null | null | null | 3.615555 | 2.362769 | null | CO_4139144243418082188164273 | 4139144243418082188164273008362015829067471914996986747786738252269635901936184295192167991915528552909405809260554506349638582960827628474860634828642348 | 7306317138964836230738486832161974130932703348450491588225886073218338538259281889170469681413714000711899496985125463619431900277852295281872432374641900 | [
[
4.438,
0,
0
],
[
0,
4.43781723,
0
],
[
0,
0,
2.529
]
] | [
[
3.53500001,
2.137,
0.07899999
],
[
2.94099998,
1.842,
1.34900001
],
[
0.84300001,
2.24599998,
0.14
],
[
0.09000002,
3.428,
0.097
],
[
2.28700001,
0.33400002,
1.36500001
],
[
1.39900002,
1.54500002,
1.38300001
]
] | [
true,
true,
true
] | C6 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6
] | 6 | 1 | 3 | [
1,
1,
1
] | [
"SACADA"
] | null | data/MD/9992/MD_1005720462514700988149992.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [3.53231455, 3.53216908, 2.01289398]}, "hash": "1005720462514700988149992993168465047166670748354244481139879606325622524594538043571806766165812072870571156862654600282914152732262109060082654825946328", "id": "MD_1005720462514... |
PO_1004183447236375856326405 | 10041834472363758563264052020206824895517012264676661307648190231976798185679692173348770506236602980459674155492232582512341912541784230952474016430503178 | 2025-04-16T17:19:38 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -62.984531 | [
[
1.11994431,
-0.04581022,
-1.14789875
],
[
-1.04976661,
0.37526648,
0.12474218
],
[
-0.80133491,
0.11498397,
2.92902601
],
[
1.08402238,
-0.49146433,
-0.27852834
],
[
1.4780904,
-0.47740585,
-0.98333047
],
[
-1.84955707,
1.4187... | [
[
3.41083175,
-0.0168665,
0.22211429
],
[
-0.0168665,
3.59582284,
-0.19965715
],
[
0.22211429,
-0.19965715,
3.36462818
]
] | true | null | null | null | null | null | 3.038841 | 1.74988 | null | CO_2906666833534873504310487 | 2906666833534873504310487005187956214997815848203228111951306755668763740035404775955140214522780407661058272762405536746400980966454746107696627420401432 | 4162227615130199441229845723452222322319190330302319853370325002011489028390669794639272809895781576835989286974754886466324377849928429535106714868077129 | [
[
3.54434256,
0,
0
],
[
0,
3.54434256,
0
],
[
0,
0,
3.54434256
]
] | [
[
0.7203766,
0.28716827,
0.34682675
],
[
1.674487,
1.1828376,
1.15941059
],
[
2.55535165,
2.05834876,
0.20376688
],
[
3.36366881,
2.94237426,
1.19073744
],
[
2.48391996,
0.29935095,
2.087942
],
[
3.46667389,
1.13790448,
2.92... | [
true,
true,
true
] | C8 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | 1 | 3 | [
1,
1,
1
] | [
"Diamond"
] | null | data/MD/4101/MD_5418006740047735284754101.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [8, 8, 8], "kpoints-density": [4.5136486, 4.5136486, 4.5136486]}, "hash": "5418006740047735284754101669272143574505614522072126853454102116380029703998585574683469742097240885815481268841812183408330851383847496291962225810594544", "id": "MD_5418006740047735... |
PO_1004174311780077096657243 | 10041743117800770966572434952674505947022388788273102574873006989126719815047988640391820976077354827907551124426567437319706134899682125218108805853302902 | 2025-04-16T21:29:37 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -76.734606 | [
[
2.68008447,
1.13215545,
0.90996842
],
[
-5.58677606,
-2.15207173,
-6.08643475
],
[
0.95638024,
0.72803874,
-1.75204713
],
[
0.994544,
0.16913963,
1.17008118
],
[
-3.24012145,
-2.54924895,
1.25512401
],
[
1.9181907,
0.7212743,
... | [] | null | null | null | null | null | null | 8.537457 | 3.328713 | null | CO_9427127283663296163930593 | 9427127283663296163930593442061559040687393471994726937614413616164029474346373786628926589386031834603907331747264454567425118711242912934074222169465936 | 331429290880213532597622169466557981549765008477682851208082177219387879382286227923822740625594410339271130627410582087195802320593708172813529822180747 | [
[
3.41,
0,
0
],
[
0,
3.41099579,
0
],
[
0.03007436,
0.00329437,
6.38192829
]
] | [
[
3.286,
0.18599998,
3.35300003
],
[
2.10292565,
3.23770562,
0.5200717
],
[
0.31700001,
1.571,
5.466
],
[
1.59700002,
1.83899998,
4.68399999
],
[
2.64599999,
2.83500001,
5.44900002
],
[
2.74599999,
0.653,
4.64200001
],
[... | [
true,
true,
true
] | C12 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"SACADA"
] | null | data/MD/8664/MD_1460034721744205704108664.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [2.71410379, 2.71489636, 5.07959249]}, "hash": "1460034721744205704108664252709134407928084051192786980170275424089295434721245447916755641663226248758201909007398459064306550692133591551583936745096046", "id": "MD_1460034721744... |
PO_1004160685822563637181866 | 10041606858225636371818666084447478269747173719611646830658568706375717295642381678285031766066026398981395332794738053183292371737578179091962863168898813 | 2025-04-16T15:41:55 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | 1,281.192262 | [
[
1.33518061,
-3.22941677,
-0.80359735
],
[
1.8506974,
0.41079211,
4.37558884
],
[
3.57846633,
4.98598447,
-0.30197308
],
[
-446.56956305,
31.89531864,
172.08009293
],
[
3.57182325,
-9.77109834,
-14.75952027
],
[
-7.81192784,
2.... | [
[
3254.54877582,
221.26098166,
373.51796997
],
[
221.26098166,
2883.3936129,
-30.5227734
],
[
373.51796997,
-30.5227734,
3784.98627324
]
] | true | null | null | null | null | null | 1,615.692005 | 113.025516 | null | CO_2922089383367276423699740 | 2922089383367276423699740746662872786851292565742711537947548763838015175783588812480206058041284691770146739508216703671161060105889905781056944802497834 | 12375988535274381493804605396415483368048479730137672117902376267356064350704404768357852214602005962492101044011236279956266469040431685310797240403017584 | [
[
10.71,
0,
0
],
[
0,
10.71,
0
],
[
0,
0,
10.71
]
] | [
[
1.55799998,
8.96499999,
8.568
],
[
4.54700001,
8.88900001,
2.11899995
],
[
5.12499997,
8.32499995,
3.20900003
],
[
6.56199997,
6.47199999,
1.60299997
],
[
0.82599997,
2.20299998,
10.25799998
],
[
3.29600004,
4.87000001,
0.... | [
true,
true,
true
] | C216 | 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... | 216 | 1 | 3 | [
1,
1,
1
] | [
"Liquid"
] | null | data/MD/4632/MD_1200197163460572371354632.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 2], "kpoints-density": [3.40974212, 3.40974212, 3.40974212]}, "hash": "12001971634605723713546320650266790514271554373927809434532082904675291394180240332030704185096112561929937918783268541582803108681672158290787029795941780", "id": "MD_120019716346... |
PO_1004130981823823093289896 | 10041309818238230932898966127634525068366704083357677831955576684435400872036476305400223089032341300538546087906930220777665373697123525028608827638614230 | 2025-04-16T18:26:51 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -241.008827 | [
[
0.08933858,
-0.05592835,
-0.07926285
],
[
0.08933858,
-0.05592835,
0.07926285
],
[
0.05964244,
0.05007179,
0.03635222
],
[
0.08933858,
0.05592835,
0.07926285
],
[
-0.05964244,
-0.05007179,
0.03635222
],
[
-0.05964244,
0.050071... | [
[
2.74455046,
0,
0
],
[
0,
1.99220341,
0
],
[
0,
0,
1.14324827
]
] | true | null | null | null | null | null | 0.131879 | 0.10891 | null | CO_9264428037334564410759683 | 926442803733456441075968308252416034636369227393533068677901144134425787837187314929376342790805401467996471412064865633789250109487742666283980943943882 | 11732418028657198068987311792826432358386411844755161185842992759797892524890280653016070057825661651153056805268136157668348092448972754994874029414099284 | [
[
10.20291318,
0,
0
],
[
0,
4.36706863,
0
],
[
0,
0,
4.54189738
]
] | [
[
5.89613926,
0.30459216,
1.56479783
],
[
0.79468216,
0.30459216,
0.70615086
],
[
8.33310588,
4.0569951,
1.56668685
],
[
0.79468216,
1.87894115,
0.70615086
],
[
6.97126338,
0.31007253,
3.83763554
],
[
6.97126338,
4.0569951,
... | [
true,
true,
true
] | C32 | 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
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"Crystalline_RSS"
] | null | data/MD/6707/MD_6356774448637907175726707.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [3, 3, 3], "kpoints-density": [4.87245138, 2.08551511, 2.16900543]}, "hash": "6356774448637907175726707208291220680849336291621369428331472800750194576348168558058974186267678285627841408433824188735132758912928359702160847160584321", "id": "MD_6356774448637... |
PO_1004163327847961526901298 | 10041633278479615269012987226717569784552957209757869096529179151487565639454300089062382351729505130426753240218877843914069937993516484357255934607489392 | 2025-04-16T20:10:41 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -244.517855 | [
[
1.3320823,
2.77147291,
-0.20533634
],
[
1.19204015,
-1.28885365,
-0.7347954
],
[
0.24308969,
0.57464416,
1.16340561
],
[
0.03934714,
-1.37725104,
-3.36507453
],
[
-1.98407361,
0.11514944,
1.05470838
],
[
-0.54936361,
-1.653051... | [
[
10.66686733,
-1.14807715,
7.6932107
],
[
-1.14807715,
16.92075016,
-0.02799894
],
[
7.6932107,
-0.02799894,
11.41837933
]
] | true | null | null | null | null | null | 4.640731 | 2.71749 | null | CO_5851006425803709110476459 | 585100642580370911047645924360049057328011374023536101249739967877833601257423120641574823028614981087021400403134299229062461554250085569801691829887830 | 1874892257750906042626033207519138276837655580621246295537705510766491686734652123925403564445128176058899648850905366637565316646773091303686860922697670 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
4.26
]
] | [
[
13.081,
9.979,
1.54799999
],
[
13.002,
8.823,
2.31300002
],
[
12.338,
7.784,
1.61499999
],
[
12.377,
7.875,
0.25399999
],
[
11.336,
7.23,
3.78499999
],
[
11.261,
7.274,
2.377
],
[
10.043,
6.961,
1.68299999
... | [
true,
true,
true
] | C32 | 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
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"Nanotubes"
] | null | data/MD/3712/MD_8482636865042611005653712.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 5], "kpoints-density": [3.18369946, 3.18369946, 3.39063992]}, "hash": "8482636865042611005653712485428192851543782620271690843436612755649763410124850574667597850950064281539876664597577800144342602493879435241050203033302370", "id": "MD_8482636865042... |
PO_1005697559442250104496726 | 10056975594422501044967260048442719267415912320722720652445722166636372579597025657765270639155364901753423446426203133647117902826816261397980698243381141 | 2025-04-16T15:43:22 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -257.839927 | [
[
0.01089509,
2.40420655,
0.42428451
],
[
0.34034235,
-0.91726949,
-1.70089326
],
[
-2.23852849,
0.87849506,
-2.53571377
],
[
-1.21520958,
1.88837462,
-1.91776497
],
[
-0.3136756,
-0.04915744,
-2.49831883
],
[
3.31732469,
-1.228... | [
[
16.81720658,
4.48379444,
5.62080393
],
[
4.48379444,
8.61796996,
-1.11927249
],
[
5.62080393,
-1.11927249,
-39.17260687
]
] | true | null | null | null | null | null | 4.520915 | 2.308366 | null | CO_2829723250165263372418692 | 2829723250165263372418692936753549718324943303881190743992797163417173236512716456905367496284490076305809302011845471017727055846223800108783912695389741 | 8485682333786087844813390554876669183112512982004840919218980533428102140874482402135824217513471144901293271379988747593305982288104947945344331528681367 | [
[
5.644235,
0,
0
],
[
0,
5.644235,
0
],
[
0,
0,
7.525647
]
] | [
[
0.33320741,
1.66598062,
2.95949831
],
[
4.94541662,
2.71045195,
3.57325245
],
[
5.59639446,
3.77489259,
0.29353786
],
[
4.34887178,
5.21768887,
4.834438
],
[
5.36303921,
1.49222849,
5.97416714
],
[
0.63799046,
1.7215199,
0... | [
true,
true,
true
] | C36 | 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
] | 36 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_1517",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_1810"
] | null | data/MD/6725/MD_4455690195782564774666725.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [6, 6, 5], "kpoints-density": [5.39086437, 5.39086437, 5.98984957]}, "hash": "4455690195782564774666725375970570965017620786506892363232330537101047087465051507399435897532073208452860442905723066938987175649080053118554130861969003", "id": "MD_4455690195782... |
PO_1005829780613475096200265 | 10058297806134750962002655332763748197108537499776045266408303200910298865568317620047522364742538592778015060372733982602129734347190768191122482413285053 | 2025-04-16T21:14:40 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -257.443962 | [
[
-9.4573164,
-3.93013224,
7.44341009
],
[
-4.52164327,
-12.53117618,
28.57745092
],
[
0.6402256,
-3.53071388,
-6.59550249
],
[
1.12885963,
6.05288498,
0.83875552
],
[
-0.55903238,
-24.25039906,
-13.64932219
],
[
-2.07975594,
-0... | [] | null | null | null | null | null | null | 49.760578 | 12.057419 | null | CO_4376882249232533698577021 | 4376882249232533698577021948060481580708078274212614420671425030129027035543592034291546970070505634183574243156635667441231848898026191351440090131679156 | 13314362461576807376962706056858184301176776265201571210909296834402053594355953653691144581811554007822577797970960393853682528888766696285624209395387249 | [
[
11.0622,
0,
0
],
[
0,
10.421,
0
],
[
0,
0,
9.7386
]
] | [
[
2.55629355,
6.37636813,
5.04038948
],
[
2.64187162,
4.19225617,
4.79213552
],
[
3.43926409,
3.15410688,
5.16087768
],
[
2.35684629,
5.04325775,
5.89720144
],
[
4.25157548,
3.20700741,
6.26521281
],
[
5.65295644,
2.64456354,
... | [
true,
true,
true
] | C40 | 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
] | 40 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes"
] | null | data/MD/6558/MD_1170402970017092029026558.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [2.03677173, 8.98678765, 2.72206304]}, "hash": "11704029700170920290265582073385009866867079927823830411116818206212390982042022962582770213935565313486418900678179382380552085343487597944643758219283236", "id": "MD_117040297001... |
PO_1005823701097141679755952 | 10058237010971416797559529628229395853894846018681353855428670147659185452646375997779158850249430819534163381967685715006906072739320343697887110070967501 | 2025-04-16T16:55:35 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,001.451238 | [
[
-2.33535475,
1.09554789,
-1.82563295
],
[
-1.15632193,
-1.27131824,
-1.20221686
],
[
-0.56509793,
3.90294549,
0.04864651
],
[
0.99986259,
0.0115287,
3.4937464
],
[
-1.45721316,
0.94130985,
-1.68528219
],
[
0.36314918,
0.163422... | [
[
-45.99129277,
10.44247435,
5.02284459
],
[
10.44247435,
-22.63090946,
-14.44333753
],
[
5.02284459,
-14.44333753,
-140.27646674
]
] | true | null | null | null | null | null | 11.876382 | 3.381376 | null | CO_4127343832798896999396664 | 4127343832798896999396664278242876558970287237531711967519633119081739381069709393173756790070730991061227989298669663588441584730470443733849291991782039 | 12964849365139923736790744640218152464672513707839156328524530709124197063790488942967043643381511171957070902391014301843741721615028737754722629491703517 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
12.298
]
] | [
[
15.766,
10.819,
2.13499995
],
[
15.114,
13.904,
10.33799998
],
[
14.617,
14.334,
9.04699996
],
[
13.909,
15.644,
9.41599998
],
[
13.662,
15.726,
10.82899996
],
[
12.271,
16.093,
10.91599995
],
[
11.81,
16.475,
... | [
true,
true,
true
] | C144 | 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... | 144 | 1 | 3 | [
1,
1,
1
] | [
"Defects"
] | null | data/MD/5109/MD_2703156326437520260335109.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 5], "kpoints-density": [3.18369946, 3.18369946, 9.78828399]}, "hash": "2703156326437520260335109326397903632587396343374620384231851224941160608090623784065649432207336237082380818599831996549818663916605703825370049019526564", "id": "MD_2703156326437... |
PO_1005917899415285581155568 | 10059178994152855811555685218484222962667780107241312425392183648221964618877556045246456683243221929472885495659663384752982818134553264081257587721733101 | 2025-04-17T18:26:41 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -638.925599 | [
[
-0.06513014,
0.11128477,
2.69102084
],
[
-0.22885153,
-0.1637415,
1.19467925
],
[
1.91451893,
-0.49473693,
-0.1567478
],
[
0.99618671,
-0.55903738,
0.54224047
],
[
-1.60043151,
-0.75443102,
0.70185073
],
[
5.15953418,
-2.08421... | [
[
-9.03800414,
5.49517653,
0.83259865
],
[
5.49517653,
-5.96345026,
-10.93688058
],
[
0.83259865,
-10.93688058,
16.67943046
]
] | true | null | null | null | null | null | 7.81169 | 3.499396 | null | CO_8990696494924185162338262 | 8990696494924185162338262756811358700924452984581612367597268790687662434106569512806296214244024355394729651143110211287374607472697231675955530224723497 | 7720683275588197426173174066662843190134384612121323035182649325691265323281443573993962034347129227802312898768479408484106204775929546032578266491282415 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
11.271
]
] | [
[
13.067,
10.069,
1.82799998
],
[
9.411,
6.927,
8.21700003
],
[
10.192,
6.934,
10.99699996
],
[
8.86,
7.2,
10.64300006
],
[
9.833,
6.958,
2.09200005
],
[
8.39,
7.335,
1.83900003
],
[
9.339,
6.812,
4.57599996
... | [
true,
true,
true
] | C84 | 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... | 84 | 1 | 3 | [
1,
1,
1
] | [
"Nanotubes"
] | null | data/MD/1298/MD_6285378475485996087771298.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 5], "kpoints-density": [3.18369946, 3.18369946, 8.97086915]}, "hash": "6285378475485996087771298563983423842591407639557898991995880141306490796599136677549608467983709533410038436159180201725868372908884420741078815917118950", "id": "MD_6285378475485... |
PO_1006037807309710987909638 | 10060378073097109879096387579780289484927641128433135329685212099453814578163133981958091715131106928961410297653939646109719238619798400491415645122604650 | 2025-04-16T20:09:39 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -257.10913 | [
[
8.76480077,
-3.39939459,
0.84411836
],
[
-5.63019846,
19.46668537,
-9.32751134
],
[
-0.1907133,
1.96200067,
-2.63024323
],
[
9.5543715,
-20.96177728,
9.08102106
],
[
17.15550257,
5.11821571,
-3.59438065
],
[
-4.29335302,
-1.10... | [] | null | null | null | null | null | null | 28.902446 | 11.295305 | null | CO_6537850778099531908006157 | 6537850778099531908006157655753467876163678324077501200525567677992355716950247697247688164445943740674213283327203932722961424054843278245568345098351147 | 664494296911586307452028214726538980900104951672873441724327586212930302325344457231367997288312057467297598224110118881912775980308203102259659782243582 | [
[
11.1269,
0,
0
],
[
0,
10.5045,
0
],
[
0,
0,
9.6411
]
] | [
[
7.56198211,
7.31395382,
5.17764921
],
[
8.1521945,
6.276598,
4.20526049
],
[
8.42669289,
3.99185234,
4.29818084
],
[
8.67380621,
5.3827411,
4.67116617
],
[
7.84032663,
3.17364423,
5.32931008
],
[
5.25686841,
2.87696605,
3.... | [
true,
true,
true
] | C40 | 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
] | 40 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes"
] | null | data/MD/8621/MD_1724428123641101764468621.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [3.94539955, 3.94539955, 4.45319962]}, "hash": "172442812364110176446862152635858099440976592383398783820376488117956996308329316444954048569900989223052834133089212198201081164054873153970958614598609", "id": "MD_17244281236411... |
PO_1006160546954242257125316 | 10061605469542422571253163352821070393028352654341364743709829589120403555139704277600106348626395871205966705192600896067476919355549141699717815472784084 | 2025-04-16T18:56:50 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -224.962825 | [
[
3.97002107,
3.13971505,
-1.7394136
],
[
-4.75155264,
0.6080149,
0.70397699
],
[
-0.51718292,
1.22408457,
0.02024726
],
[
-2.92582976,
2.0322138,
-0.77477257
],
[
-1.09514171,
0.63702961,
1.95984872
],
[
-1.37291334,
-0.5400494... | [] | null | null | null | null | null | null | 8.419502 | 3.923209 | null | CO_5198598223249261415885053 | 5198598223249261415885053554705614039538983681987026206045749533263269615715340357505440574928608326335282282758581571942913152232686812102818883785469901 | 2433056408607226556118473956595982277172572743959598524075829204824513579070954674719089847820498285831057078837240023797256043698025697681618182292785682 | [
[
10.496,
0,
0
],
[
0,
3.496,
0
],
[
-0.01278662,
0,
5.23298438
]
] | [
[
8.46978659,
2.77800002,
1.33001562
],
[
1.31400003,
2.79999999,
2.58900003
],
[
3.32778665,
1.033,
1.27601562
],
[
6.45400003,
0.93699998,
2.61899999
],
[
8.31599996,
1.176,
4.62700003
],
[
1.52200005,
1.24900001,
4.516
... | [
true,
true,
true
] | C32 | 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
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"SACADA"
] | null | data/MD/5290/MD_5414472142937575700345290.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [8.35402738, 2.78255333, 4.16507482]}, "hash": "5414472142937575700345290957697352156467692350026694215488821807877410062396088894373775880005365120248113198265850136190981646199302680145897787326300361", "id": "MD_5414472142937... |
PO_1006138263940867131842232 | 1006138263940867131842232605900102083960223528940485885725215614875810946881316808561526000286016547480926720139261136033931406119673641049747403343532838 | 2025-04-16T21:09:02 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,295.034744 | [
[
-2.26901184,
-0.99388472,
-3.29450168
],
[
1.0122027,
0.34878203,
-2.44477835
],
[
-1.41878127,
0.68726233,
0.03240068
],
[
0.26201659,
-1.52324171,
-0.35302456
],
[
-0.1970641,
-0.44407133,
-2.07940169
],
[
-0.65690618,
0.465... | [
[
-36.51299652,
18.42996622,
10.64227624
],
[
18.42996622,
-25.00329948,
-7.34954626
],
[
10.64227624,
-7.34954626,
-177.1592065
]
] | true | null | null | null | null | null | 9.066433 | 3.237594 | null | CO_7976271830657493294671551 | 7976271830657493294671551756888575435386360396428034190447969115237412697521202366517889571030200533178385931281401034885422709973569699293879292551785486 | 8666715825804555824316628290008445557133408966789322418683869094194539511337679794297559945967744268765250118272471644089431009138747844561738906976457276 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
12.298
]
] | [
[
15.956,
9.798,
2.87
],
[
14.215,
13.424,
10.17300005
],
[
13.71,
14.723,
10.09299996
],
[
13.532,
15.575,
11.23299996
],
[
12.323,
16.27,
11.21900004
],
[
11.814,
15.983,
9.88800005
],
[
10.408,
15.995,
9.8... | [
true,
true,
true
] | C172 | 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... | 172 | 1 | 3 | [
1,
1,
1
] | [
"Defects"
] | null | data/MD/5109/MD_2703156326437520260335109.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 5], "kpoints-density": [3.18369946, 3.18369946, 9.78828399]}, "hash": "2703156326437520260335109326397903632587396343374620384231851224941160608090623784065649432207336237082380818599831996549818663916605703825370049019526564", "id": "MD_2703156326437... |
PO_1006138669925878016824225 | 10061386699258780168242259642135404353474803909240749664814715964659850668299373925164299954773733718703238826926170096797129197341880193014260122869110967 | 2025-04-16T18:30:26 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -442.809057 | [
[
2.07921775,
1.99507268,
-0.16594722
],
[
1.96900687,
-2.27774237,
-1.05250605
],
[
-4.66617865,
2.22265571,
-1.07479615
],
[
-3.19197219,
-2.02737723,
-2.45972517
],
[
-0.50796915,
5.22409576,
7.43890999
],
[
-1.12481845,
0.01... | [
[
107.99038147,
0.59025436,
-19.32360909
],
[
0.59025436,
102.69762662,
-10.92015716
],
[
-19.32360909,
-10.92015716,
144.48658138
]
] | true | null | null | null | null | null | 9.104207 | 4.036046 | null | CO_1295922929718536308499032 | 12959229297185363084990329667006141215141886246493015425768392256500178295576897618470539962703311151428466666710387852970399555569432497182528133167142780 | 7415771140692601297974377894466280679762754139447126453255195260367703478667042305431132651781949677335501868503508019057778317738666938671819662356355013 | [
[
7.150378,
0,
0
],
[
0,
7.150378,
0
],
[
0,
0,
7.150378
]
] | [
[
6.72707562,
1.14460391,
4.87335443
],
[
1.15896187,
4.27462468,
4.06363847
],
[
1.45481591,
1.03079849,
2.06530088
],
[
4.63550425,
0.38751474,
6.99656622
],
[
6.1487602,
3.5383717,
2.78621629
],
[
1.9361007,
2.8496902,
0.... | [
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
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_2342",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2794"
] | null | data/MD/2072/MD_1252783939507475058702072.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [5.69116364, 5.69116364, 5.69116364]}, "hash": "12527839395074750587020724665225949609443520610268544088565512676351329579245017497920898398307666769990846567676328647396923346459297492322384084462575611", "id": "MD_125278393950... |
PO_1006387400763792364712657 | 10063874007637923647126578229609152660666197770360781243191636716056241856963195488872189422786954561701275908392333845171249515827287329230474496973837169 | 2025-04-16T17:32:22 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,564.664179 | [
[
1.80830838,
-1.28663871,
1.59899257
],
[
-4.73012962,
1.35090447,
0.32436507
],
[
-0.13839195,
0.52050382,
0.70729569
],
[
-0.38289671,
0.56031213,
-0.57260906
],
[
-2.89795339,
0.09681076,
0.94279638
],
[
-1.74447864,
-4.8063... | [
[
-38.36258783,
15.59717071,
-8.9086361
],
[
15.59717071,
-22.25224882,
0.66987175
],
[
-8.9086361,
0.66987175,
-14.73362244
]
] | true | null | null | null | null | null | 8.376969 | 3.302662 | null | CO_2734859131612828838322429 | 2734859131612828838322429624121003182243732306259051067660850777423201362625064754199215216149558914616682845693524725727299194645046268585981149155039383 | 12621364663142125684107511442847818937485169255589982553678515198149385129395025980510246382291866279346757665618340940830511222002797524128581566985455894 | [
[
24.7039901,
0,
0
],
[
12.35199555,
21.39428304,
0
],
[
0,
0,
15.56351449
]
] | [
[
7.33861205,
12.16971002,
7.75590625
],
[
21.00779172,
11.35542221,
7.49697606
],
[
23.40720381,
11.37452731,
7.57224121
],
[
14.95276969,
13.72710686,
8.28436538
],
[
17.42747954,
13.54142587,
7.96873731
],
[
19.79000858,
13.6... | [
true,
true,
true
] | C201 | 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... | 201 | 1 | 3 | [
1,
1,
1
] | [
"Defects"
] | null | data/MD/9252/MD_7289685723416095330479252.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 1], "kpoints-density": [7.86500799, 7.86500808, 2.47747763]}, "hash": "7289685723416095330479252097426285380587745695349917321141443660873949273323898263406769513263271615554029982629847034093788172705969535819525594689356664", "id": "MD_7289685723416... |
PO_1006524602504628559425811 | 10065246025046285594258115648260361617752000714869278014231485491337956889662223168972159444728584366817209174790861632167954901427591832537678840370413760 | 2025-04-16T19:04:33 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -410.356388 | [
[
3.52027873,
1.15339733,
-0.21047641
],
[
-4.04746961,
-3.12045678,
0.95728322
],
[
3.46017001,
-1.21378534,
4.11118388
],
[
-5.38816897,
-4.65009187,
-2.1136492
],
[
-1.05099894,
2.53529927,
0.25892226
],
[
-0.2843049,
7.37031... | [
[
19.96680806,
-11.08528253,
-18.75736093
],
[
-11.08528253,
61.88310863,
20.86980643
],
[
-18.75736093,
20.86980643,
-12.28789835
]
] | true | null | null | null | null | null | 12.219483 | 4.899933 | null | CO_5876642048013125637930065 | 5876642048013125637930065015599866710842739336105273214224581747663654614431204307998596002468768024720434237711277441157242399018125848128983086541142598 | 12287436106772767316312469185097086123810905922817288946990245963119876409984674303588805408960016906995407301234010769237303503620852567407871219313218021 | [
[
7.781393,
0,
0
],
[
0,
7.781393,
0
],
[
0,
0,
7.781393
]
] | [
[
5.50541336,
5.72196175,
1.64696295
],
[
3.26651984,
2.283691,
2.91820135
],
[
4.22932716,
1.31582577,
5.29217207
],
[
4.95770445,
1.0246227,
4.07026771
],
[
3.26527482,
2.16734361,
5.65835664
],
[
0.25972734,
5.75837089,
0... | [
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
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_1137",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_1359"
] | null | data/MD/8183/MD_4472357439029689832938183.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [6.19340417, 6.19340417, 6.19340417]}, "hash": "4472357439029689832938183710188987875499946707597073907825013323734848296727332045448839441835237027552046070728984011739603951591795716473676008509068853", "id": "MD_4472357439029... |
PO_4946779425756276856154857 | 4946779425756276856154857850045521634040311674545291133129803625523143927984368259673236824609550330365540654558953598554769619615116743570563309558025676 | 2025-04-16T15:44:14 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -302.509225 | [
[
0.43524346,
2.0616503,
0.24140288
],
[
-0.04541809,
-0.42048151,
1.69244904
],
[
-3.94483616,
0.89780096,
-1.06886777
],
[
-0.83492487,
-1.23021671,
-0.04590009
],
[
-0.07704761,
0.68200168,
2.36341913
],
[
-0.63489113,
0.0485... | [] | null | null | null | null | null | null | 4.184526 | 1.821072 | null | CO_7740722202423154860734295 | 7740722202423154860734295967514729531688956885948786389316666113315929920541403548297357154142623266547710769232015303162542023631265828302823570388477900 | 3514571496802436952578471357162145462790884722296278451879268307390315048993062342185486482624723575369327582595205049832688683766599225021358587165052489 | [
[
20.616,
0,
0
],
[
0,
20.616,
0
],
[
0,
0,
20.616
]
] | [
[
11.91200005,
8.38700009,
10.37299998
],
[
11.94799991,
10.8939999,
9.85700005
],
[
10.45299996,
12.6729999,
11.60300002
],
[
8.32900007,
11.95899999,
10.66200002
],
[
9.74499992,
12.03099993,
10.44200008
],
[
10.52099998,
10.9... | [
true,
true,
true
] | C42 | 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
] | 42 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes"
] | null | data/MD/7579/MD_1071192043460821168437579.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 1], "kpoints-density": [3.2817574, 3.2817574, 3.2817574]}, "hash": "10711920434608211684375791696240588248382764111552210944879247339612980543912538022143849058675010031018546235622987992293622556968450043902614546158065687", "id": "MD_107119204346082... |
PO_4948575100192107121716461 | 4948575100192107121716461399119199459007440579942194679258226244516167631516996540777556721356008413776134306840407244860938756476872513992644997052155276 | 2025-04-16T16:50:24 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,563.93528 | [
[
-1.20247765,
4.25431221,
-2.76770273
],
[
-5.15901105,
-2.23908839,
-2.14342416
],
[
3.20757348,
3.46629371,
2.28418004
],
[
0.3342519,
-3.0055582,
1.16447482
],
[
1.74159867,
-0.26639799,
-0.64894817
],
[
5.88164748,
0.970207... | [
[
199.17094014,
-9.66514549,
52.19323492
],
[
-9.66514549,
53.05647375,
-78.59680158
],
[
52.19323492,
-78.59680158,
117.55611511
]
] | true | null | null | null | null | null | 18.461118 | 5.746366 | null | CO_4505392096454276510955602 | 4505392096454276510955602258757754041413772682782840839352766906809386428227662963128365499563688850532627101089544573117057000735776310762731274894447631 | 6205446547624471309908666913123717525409015410833965869772904598497475276944590429229035879651004757470619348038630437819840159876913307182406151882382968 | [
[
12.193,
0,
0
],
[
0,
12.193,
0
],
[
0,
0,
12.193
]
] | [
[
1.05500006,
10.74199996,
0.06500003
],
[
11.00500004,
8.622,
1.93400001
],
[
11.73899999,
2.632,
10.58299994
],
[
11.28100006,
10.84100005,
4.00100005
],
[
10.42299998,
4.421,
5.26499995
],
[
6.10999997,
3.68700006,
0.2249... | [
true,
true,
true
] | C216 | 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... | 216 | 1 | 3 | [
1,
1,
1
] | [
"Liquid_Interface"
] | null | data/MD/0750/MD_3782459727739674254980750.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 5], "kpoints-density": [3.18369946, 3.18369946, 20.62480102]}, "hash": "3782459727739674254980750643547007032200869583809826047734010673129874764315026633288474299208418758627002591680117555413682944473895131761485638483871067", "id": "MD_378245972773... |
PO_4949228585951045123093469 | 4949228585951045123093469021838777303804627756194111866893590794369149741798353689622836902093451755358518047384619419694910087176788181484800549363099951 | 2025-04-16T16:24:43 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -188.049109 | [
[
-1.51867504,
-2.35551776,
-1.03496099
],
[
0.69816481,
1.39379582,
-0.24159199
],
[
-2.01480449,
-1.33638502,
0.35513134
],
[
-1.10973786,
0.35002016,
-2.10801108
],
[
-0.06486158,
-1.15870676,
0.94380893
],
[
2.62931448,
3.61... | [
[
17.8464563,
17.63462114,
-9.2450487
],
[
17.63462114,
35.12161638,
-8.75802308
],
[
-9.2450487,
-8.75802308,
42.17290454
]
] | true | null | null | null | null | null | 6.069996 | 2.820166 | null | CO_9797809278370819472283183 | 9797809278370819472283183871358784065296825932159375179748544184946111891570963602690227171500331208315020786083377712883965245850083763815805940950264397 | 7853179778079715059357637686589843854408240534881269188691045453162484049242615720288106628954785118007558721798935744915792390147081928046298285958231141 | [
[
5.513524,
0,
0
],
[
0,
5.513524,
0
],
[
0,
0,
5.513524
]
] | [
[
4.7435714,
4.47398764,
3.29336021
],
[
3.21506817,
4.14778,
3.24436152
],
[
5.02852135,
1.16162232,
4.30275413
],
[
1.7809675,
4.19610603,
0.39525351
],
[
4.18232774,
3.40897881,
5.30992059
],
[
4.2031027,
3.28768128,
1.23... | [
true,
true,
true
] | C27 | 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
] | 27 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_1856",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2215"
] | null | data/MD/9451/MD_1308013663733588977829451.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [7, 7, 7], "kpoints-density": [6.14369118, 6.14369118, 6.14369118]}, "hash": "13080136637335889778294511128677253002634703312067129535943022608898839734744910520201767863026251268869286717294063163869620043345899706996472724958175575", "id": "MD_130801366373... |
PO_4949149820023107852430521 | 4949149820023107852430521495887983088347601074146844043870015060409957758652838967011234644604688213788059388755870436683217738701740531942846065737418520 | 2025-04-16T20:33:59 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -245.831221 | [
[
-3.33699709,
0.2822446,
-1.34838658
],
[
5.31830689,
0.17006733,
-2.95643966
],
[
-4.47728494,
-0.92934521,
-1.96709416
],
[
5.42451301,
-0.39824919,
-2.88454235
],
[
2.65151749,
4.67110317,
0.74587484
],
[
-1.8508463,
-2.5173... | [] | null | null | null | null | null | null | 6.156665 | 3.603722 | null | CO_1284892961957396460971718 | 12848929619573964609717184721255914610691253055535093386917469076398135990385228688198964355578548149108491874183681915986683494333350237493166545203599699 | 1477260459499262436288099279148846396051766328708654866130155237017109806353651887898960110959592637900612192799815907095350253232696678622772509416415679 | [
[
29.208,
0,
0
],
[
0,
2.522,
0
],
[
0,
0,
2.517
]
] | [
[
15.27100002,
2.50100001,
2.13999999
],
[
13.816,
0.139,
2.09199999
],
[
0.77299994,
1.192,
1.996
],
[
28.41499988,
1.17999999,
2.037
],
[
22.27100011,
2.25899999,
2.057
],
[
6.9299999,
0.26400001,
1.78499999
],
[
7... | [
true,
true,
true
] | C32 | 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
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"SACADA"
] | null | data/MD/1730/MD_1079671651670575939471730.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [23.24737345, 2.00732251, 2.00334288]}, "hash": "10796716516705759394717302004433459860133288408906705578774848457898362660933777658854085480114251814667550520133518507944537987039723972220164691145389163", "id": "MD_10796716516... |
PO_4950516900108895067604314 | 4950516900108895067604314446810324577144816373824418540673609326491540142925410785779204675918978024570820980600731418600090765686777707625273131063034632 | 2025-04-16T18:05:23 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -211.972449 | [
[
0.2427016,
1.4938145,
2.58803213
],
[
1.68168007,
-0.82087041,
-1.26196573
],
[
2.59334473,
0.31329408,
-1.04659858
],
[
6.33895897,
-0.50288948,
-5.97601182
],
[
-3.99539354,
-0.91786509,
-2.15023917
],
[
-2.47522002,
2.20767... | [
[
4.48559725,
-1.02233078,
-30.84462
],
[
-1.02233078,
4.65958967,
1.04364786
],
[
-30.84462,
1.04364786,
12.26098046
]
] | true | null | null | null | null | null | 10.885412 | 3.582005 | null | CO_9406652488898285839342437 | 9406652488898285839342437528214317987033509453953453420197497521264953524216645984317071403785639081811156838605385304330497689587360885767627880345623863 | 12985471230108302961434622175678487844612489044354296764227992619374327430197958030605699056826552668285603839028034365110105549931565848875709882609568005 | [
[
15.269,
0,
0
],
[
0,
2.513,
0
],
[
-0.00680312,
0,
4.33099466
]
] | [
[
1.58799999,
2.43000001,
3.54400001
],
[
13.22780316,
2.486,
0.41300534
],
[
0.01500003,
2.422,
3.414
],
[
15.20280316,
1.133,
1.28500534
],
[
2.23480314,
2.48300001,
0.79100533
],
[
11.26180314,
1.21499999,
0.26500533
],... | [
true,
true,
true
] | C28 | 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
] | 28 | 1 | 3 | [
1,
1,
1
] | [
"Crystalline_RSS"
] | null | data/MD/7130/MD_8816589797471741694287130.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [12.15297676, 2.00015918, 3.44715059]}, "hash": "8816589797471741694287130068122650550691850683251443033107978008066988998949061333021419082455887046959800065586235761736140531125441156853865096710921357", "id": "MD_881658979747... |
PO_4950704129598183051685909 | 4950704129598183051685909560951604588744412764592764542097638690273363983170864729852884423686954112516654769729698780752742790365858711034588584112919643 | 2025-04-17T17:45:49 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -274.211325 | [
[
0.06639497,
2.2794756,
-0.59804418
],
[
0.38790942,
-0.01283237,
-0.17778898
],
[
-0.13527811,
1.33605478,
1.59425581
],
[
0.16950447,
-0.68107689,
-3.32916628
],
[
-1.69538422,
1.1558871,
-1.51945728
],
[
0.76945788,
0.870212... | [] | null | null | null | null | null | null | 3.863024 | 2.002303 | null | CO_6586823445530405727949656 | 6586823445530405727949656451326771979859292795349202040090703893113788652944142869700281875750575786496211054361483234137870319241395969772088225352291104 | 58168756945444284756068405055854213709154599969769316871500823388436558806642237886801383243653731649158294241033698625170489177544971691981179759284782 | [
[
20.801,
0,
0
],
[
0,
20.801,
0
],
[
0,
0,
20.801
]
] | [
[
7.41500007,
8.20799992,
12.78200004
],
[
8.65399999,
7.53599991,
12.97100001
],
[
9.30400004,
7.22799992,
11.6560001
],
[
10.75700002,
7.26300009,
11.72899996
],
[
9.4530001,
8.21599999,
14.00599994
],
[
10.83999996,
8.2339999... | [
true,
true,
true
] | C38 | 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
] | 38 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes"
] | null | data/MD/6545/MD_1108767658593214833266545.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 1], "kpoints-density": [3.31120662, 3.31120662, 3.31120662]}, "hash": "11087676585932148332665458407255403956312010502093686387248873796822814668884778737667233864578320392005613184778634150526455913037480493726096463444595948", "id": "MD_110876765859... |
PO_4950182567342301737990449 | 4950182567342301737990449689821277964699036817775031035871197897531754856763032027601796742533986972087614621188577089714479672681800164062367355664476630 | 2025-04-16T18:03:25 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -165.403812 | [
[
8.44575563,
8.08326844,
-1.87017229
],
[
-1.52361938,
1.0768777,
-0.21675832
],
[
-1.42140877,
1.97141243,
-3.59521805
],
[
-2.93091689,
-2.17262313,
-4.34145345
],
[
-3.81262375,
-1.46618765,
-6.2964364
],
[
2.02912787,
-1.81... | [
[
14.2985839,
3.04532442,
6.70687352
],
[
3.04532442,
12.24649864,
-1.32656341
],
[
6.70687352,
-1.32656341,
18.28004837
]
] | true | null | null | null | null | null | 12.791671 | 5.951114 | null | CO_1202501705864914397347826 | 12025017058649143973478263585291024125203292428791084619134915592591170358554158966468556546707370529987073434299587267759057564225712228399494484090377763 | 233808119121047224167405659082196388389464981068610534495947030256986299313055963128463095449083533077211322887496991779270323123945284245364798673441616 | [
[
5.71088787,
0,
-0.82700201
],
[
0,
5.84044251,
0
],
[
-0.02242992,
0,
4.44188002
]
] | [
[
5.50546186,
2.51913401,
2.13889296
],
[
4.12379586,
5.06284383,
3.27796932
],
[
5.42236664,
5.07640289,
0.85330365
],
[
2.86589917,
5.63112502,
1.10224654
],
[
0.30891912,
5.17066138,
3.04212223
],
[
3.13723624,
1.14168626,
... | [
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
] | [
"Crystalline_RSS",
"G_A_P_-_2_0_Training_Dataset_Crystalline_RSS__Crystalline_RSS_304"
] | null | data/MD/6757/MD_1064726322714858278636757.json | data/MD/0341/MD_6744448422687132249290341.json | null | {"config_type": "Crystalline_RSS", "hash": "674444842268713224929034138536385179902909452807138679071704416756619362363021598006307336637500099106531880986406522254355971307801152130263595466666182", "id": "MD_6744448422687132249290341"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [3, 3, 3], "kpoints-density": [2.75571007, 2.78913205, 2.1212687]}, "hash": "10647263227148582786367570909673607080439926375958091577133191964706392787931943955278927587270969305936395550750571598778599874921790577344853131907101835", "id": "MD_1064726322714... |
PO_4952444908658833419222428 | 495244490865883341922242885865575274953692359726088477475269117489636121848684665747570268186349137555566622842430732094060331111865196962508991247482739 | 2025-04-16T20:09:34 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -348.304409 | [
[
-2.8186202,
0.84216079,
-0.95394546
],
[
0.15020737,
6.22147629,
-0.56134129
],
[
2.2191878,
1.20634919,
-0.83445772
],
[
-2.79101187,
1.17109913,
1.46667843
],
[
3.94272108,
-4.73422362,
-0.41293511
],
[
0.05563853,
0.9821131... | [
[
-14.44892365,
17.54050801,
-5.87867028
],
[
17.54050801,
-45.07088292,
1.78206073
],
[
-5.87867028,
1.78206073,
-10.41916067
]
] | true | null | null | null | null | null | 13.45388 | 4.538054 | null | CO_1156285948842435726153858 | 1156285948842435726153858890590478664879103489374935376578917193875896164593435139656838468040317594007040117615864220947490308247610751574383346521945925 | 7315599467507733654864307789684957865702542086610737559789397373323209703892507226864800118738177800556472402617801215521512247111953130492982673587046475 | [
[
8.616714,
0,
0
],
[
0,
8.616714,
0
],
[
0,
0,
8.616714
]
] | [
[
7.33741632,
8.32671849,
0.73107648
],
[
6.40605294,
6.19704592,
3.21929913
],
[
7.48219435,
0.92371174,
1.62032998
],
[
8.60941564,
0.52113025,
7.18865737
],
[
0.14456261,
1.6133763,
8.20904003
],
[
8.00334183,
3.28579432,
... | [
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
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_1344",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_1606"
] | null | data/MD/4510/MD_7264819058790705490674510.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 1], "kpoints-density": [1.59678446, 1.50039796, 1.57812798]}, "hash": "7264819058790705490674510337983411702937601925613550587920956950181392128537093671406851106654968261807254235952049537090754295941171281570566956599333507", "id": "MD_7264819058790... |
PO_4952191530179447125268787 | 495219153017944712526878731943965253073799669080669454313898090852940665651309859660853233480548735881024233737538073506809635813384747940978126145224140 | 2025-04-16T16:04:01 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,114.247745 | [
[
23.32351435,
-19.57575015,
-13.66139267
],
[
-6.936969,
5.26331951,
0.61399351
],
[
1.18408508,
-11.94147688,
20.26688008
],
[
8.8768274,
-4.24566408,
2.23856496
],
[
-6.31620669,
14.99210972,
10.28131659
],
[
1.48984011,
0.16... | [
[
847.07541118,
35.5928609,
-58.52211726
],
[
35.5928609,
891.63158693,
30.51162633
],
[
-58.52211726,
30.51162633,
844.08748678
]
] | true | null | null | null | null | null | 63.876824 | 10.176627 | null | CO_8380651032823449020784273 | 8380651032823449020784273849744446110303249960329207036647579295315138280487837301210208449743510434086439352035391248539091126715522328745178025046576424 | 6730964460153124140116833116078358370817095357505541367632093406764643190957879182196342128670370426999717698380989639686422568747761864018186786574270997 | [
[
10.71,
0,
0
],
[
0,
10.71,
0
],
[
0,
0,
10.71
]
] | [
[
6.90600003,
2.59400002,
1.99400001
],
[
8.82600004,
7.58999996,
6.68099996
],
[
6.91099999,
10.28899997,
10.01600003
],
[
0.52600002,
2.39399998,
2.08100002
],
[
2.34600001,
0.76699997,
0.37399995
],
[
9.43200001,
6.48400001,
... | [
true,
true,
true
] | C216 | 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... | 216 | 1 | 3 | [
1,
1,
1
] | [
"Liquid"
] | null | data/MD/4632/MD_1200197163460572371354632.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 2], "kpoints-density": [3.40974212, 3.40974212, 3.40974212]}, "hash": "12001971634605723713546320650266790514271554373927809434532082904675291394180240332030704185096112561929937918783268541582803108681672158290787029795941780", "id": "MD_120019716346... |
PO_4952442045292720319808512 | 4952442045292720319808512617276973326090109417940620358543489386799338142260604853936687943642247551147880958930739802512770365176081389041049898003034969 | 2025-04-16T18:01:36 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -63.379199 | [
[
-0.20179046,
0.14117775,
-0.57814522
],
[
0.21352904,
0.14589225,
0.17590136
],
[
-0.22270965,
0.22370563,
0.03927993
],
[
-0.06243008,
-0.20033122,
0.13345123
],
[
-0.04748856,
-0.18144308,
0.03718333
],
[
0.25353233,
-0.3746... | [
[
-3.8822762,
0.01263014,
0.00773165
],
[
0.01263014,
-3.89023084,
0.00901342
],
[
0.00773165,
0.00901342,
-3.88878666
]
] | true | null | null | null | null | null | 0.628413 | 0.39836 | null | CO_9104903057517927266553380 | 9104903057517927266553380588618810580163680622614664053897226911967368404791503751341827479378247066298511198826226785316574063741897870834329484568317036 | 13208297938273600082862507228197843028495121625297908102102965659151800051873063785333802734967534333677237283572366650592532727837042558703993816211672979 | [
[
3.61594544,
0,
0
],
[
0,
3.61594544,
0
],
[
0,
0,
3.61594544
]
] | [
[
0.44742852,
0.45284502,
0.46572274
],
[
1.34546582,
1.35695006,
1.35532516
],
[
2.2570154,
2.26001215,
0.45163408
],
[
3.15836725,
3.1742594,
1.35745752
],
[
2.25174501,
0.46163654,
2.26058726
],
[
3.15205822,
1.36884345,
... | [
true,
true,
true
] | C8 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | 1 | 3 | [
1,
1,
1
] | [
"Diamond"
] | null | data/MD/2942/MD_9310902827634233956842942.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [8, 8, 8], "kpoints-density": [4.60483342, 4.60483342, 4.60483342]}, "hash": "9310902827634233956842942054288278500274387800942901302327337084363809769696846201338524025150760724946325063083731279481510618658461999507330599415466830", "id": "MD_9310902827634... |
PO_4960844879223994572946763 | 4960844879223994572946763813004093187162500471112764407078779181510983809738491037786000943061857298102279333993790632944535784592740284342448460143200515 | 2025-04-16T15:42:27 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -273.750279 | [
[
-1.01062956,
-0.69432789,
0.02636546
],
[
1.80121408,
0.33252235,
0.98446625
],
[
-1.84739104,
0.02213089,
-1.19631532
],
[
-0.07102419,
-1.47480325,
-1.20516961
],
[
1.44233785,
0.13070865,
1.68884258
],
[
-1.68817131,
1.4393... | [] | null | null | null | null | null | null | 4.17734 | 1.955081 | null | CO_9892788440530820223160624 | 9892788440530820223160624347331802391637585656431229254921005329778454435689609168738566550515903399997547281961975576464426097452103079253438142653720076 | 7444733606169132576407857828331836601544462446711381825310278764227253027729402027881722066315553919459667473465408767298812825025432127471382941311911922 | [
[
20.772,
0,
0
],
[
0,
20.772,
0
],
[
0,
0,
20.772
]
] | [
[
13.19000002,
10.6320001,
11.50399993
],
[
8.73999992,
11.79500007,
10.38699996
],
[
10.12099996,
12.16299994,
10.58299999
],
[
11.2099999,
11.32899999,
10.09600003
],
[
12.76899998,
9.25399995,
11.22099992
],
[
11.86199995,
8.... | [
true,
true,
true
] | C38 | 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
] | 38 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes"
] | null | data/MD/4955/MD_4969351051474048078994955.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 1], "kpoints-density": [3.30659026, 3.30659026, 3.30659026]}, "hash": "4969351051474048078994955075531691461984078021374609666974727044911913744325035395591081180845463161831549378889996846972189731150311689437820478152454204", "id": "MD_4969351051474... |
PO_4960186575006827802733482 | 4960186575006827802733482542776983887932280210306562653419797525170790326861594800945349604972960825386489149225377333217378774318273726064133270421446614 | 2025-04-16T21:57:13 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -276.310325 | [
[
0.19904558,
1.9696192,
-3.72270152
],
[
0.26758128,
-1.98900671,
2.78401631
],
[
0.6292934,
1.4552068,
-0.06482063
],
[
1.32011209,
-2.39571333,
-0.18342773
],
[
-1.37700834,
0.80963432,
4.57948929
],
[
1.89280994,
1.00540611,... | [
[
-5.04310539,
-1.97953496,
1.4479158
],
[
-1.97953496,
12.56169504,
-3.80172493
],
[
1.4479158,
-3.80172493,
9.4403222
]
] | true | null | null | null | null | null | 5.904631 | 3.155285 | null | CO_1155837740046573309514513 | 11558377400465733095145136029372823609311025429020313449206001659742727569307885507855006965271011332400193203073417283615830926324108694951928018309952534 | 2430395380516630234853197766819187711510969519236850967967624166564029308675195668842678976821284363392838030285700443427534891090519106197426487024401016 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
4.26
]
] | [
[
13.58,
9.942,
1.63600001
],
[
6.679,
8.947,
1.57400001
],
[
7.102,
7.731,
2.31699998
],
[
7.161,
7.848,
3.72600001
],
[
8.098,
6.942,
0.112
],
[
8.033,
6.84,
1.67199999
],
[
9.316,
6.522,
2.33999998
],
... | [
true,
true,
true
] | C36 | 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
] | 36 | 1 | 3 | [
1,
1,
1
] | [
"Nanotubes"
] | null | data/MD/3712/MD_8482636865042611005653712.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 5], "kpoints-density": [3.18369946, 3.18369946, 3.39063992]}, "hash": "8482636865042611005653712485428192851543782620271690843436612755649763410124850574667597850950064281539876664597577800144342602493879435241050203033302370", "id": "MD_8482636865042... |
PO_4951539428008460422798088 | 4951539428008460422798088200121721902520031953476330628903830794949736475431064330723746204494402633620080971075681989105722638681008070686541766624262792 | 2025-04-16T20:58:52 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -274.755607 | [
[
1.93258841,
13.17809717,
1.13585425
],
[
2.05216051,
0.31128339,
-3.39654465
],
[
-10.28041812,
-0.64175888,
-5.18076184
],
[
7.91995068,
-9.81480926,
-8.09994714
],
[
-0.60717176,
-4.9457086,
-0.39568219
],
[
-3.3134347,
5.69... | [] | null | null | null | null | null | null | 42.245933 | 10.507293 | null | CO_5990701758489400411165591 | 5990701758489400411165591194596930917135707378769106794980775337012163017130971904443742723384911927159397440468838458022664804309322046210740413787515503 | 9809969338886020775985450714495687927942325075507312407191792462556240947618262011207447362103403243221619199465521681047367737340668681398957614132423083 | [
[
11.8014,
0,
0
],
[
0,
10.4194,
0
],
[
0,
0,
9.7807
]
] | [
[
8.75784219,
6.5279776,
5.63608495
],
[
9.04514987,
4.56136315,
4.82234743
],
[
6.19098919,
3.05251191,
3.2398426
],
[
9.34117949,
6.09627487,
4.64786219
],
[
7.91871049,
5.34598419,
2.91996813
],
[
8.67827231,
6.30259743,
... | [
true,
true,
true
] | C42 | 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
] | 42 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes"
] | null | data/MD/8035/MD_7363997853394799321428035.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 1], "kpoints-density": [1.87860554, 1.65861191, 1.55694046]}, "hash": "7363997853394799321428035939894958837818052789139425805626650177925486307216736325503806389916646387500022025983151853499243658796239837974195983733895338", "id": "MD_7363997853394... |
PO_4951613870773585176384715 | 4951613870773585176384715335817482972574040254770395233538194817358555351191207902861135720325729725518161769983818550240156628886656224830834429168085477 | 2025-04-16T21:52:07 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | 2,180.536303 | [
[
0.76740923,
-3.40114392,
1.28448785
],
[
5.58023633,
-1.59508943,
9.78325793
],
[
4.38372813,
-5.7141895,
-4.58335666
],
[
46.96202318,
14.29795277,
-3.09796169
],
[
-0.56913068,
3.75123171,
-0.35922146
],
[
-1858.37503464,
-2... | [
[
4015.32537562,
503.89861385,
158.93304099
],
[
503.89861385,
3340.02453036,
-496.35864193
],
[
158.93304099,
-496.35864193,
3656.91618215
]
] | true | null | null | null | null | null | 3,431.012372 | 160.921552 | null | CO_1331202140141349621251901 | 13312021401413496212519011386266955653198344875796469801750320521567487348306192992328039557398445761457959875218871882728621099213925194299712923049541216 | 4531500587520507753847888965839874584710440147927465517549573887282968730065689239658202970920976052389693552320751291919611433083353395853991006155460827 | [
[
10.71,
0,
0
],
[
0,
10.71,
0
],
[
0,
0,
10.71
]
] | [
[
1.67799996,
8.44099996,
4.58399995
],
[
0.38799995,
9.67299997,
3.23399995
],
[
4.20400005,
8.46599999,
7.55799998
],
[
5.17800001,
1.43200004,
1.11400001
],
[
6.61100004,
1.14599999,
8.84799999
],
[
10.578,
10.57400003,
1... | [
true,
true,
true
] | C216 | 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... | 216 | 1 | 3 | [
1,
1,
1
] | [
"Liquid"
] | null | data/MD/4632/MD_1200197163460572371354632.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 2], "kpoints-density": [3.40974212, 3.40974212, 3.40974212]}, "hash": "12001971634605723713546320650266790514271554373927809434532082904675291394180240332030704185096112561929937918783268541582803108681672158290787029795941780", "id": "MD_120019716346... |
PO_4964877737813181435092518 | 4964877737813181435092518605454525099741775663539079691105974297934638379644597464017645317562324207137103509868242332349014202628106044917593965737245293 | 2025-04-16T16:55:24 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -352.92116 | [
[
3.08886352,
-4.8205853,
7.47505347
],
[
0.09636888,
2.80456197,
4.08355257
],
[
0.06290883,
-4.02140964,
-16.37933297
],
[
-0.60556059,
2.51462819,
2.00594024
],
[
0.93962569,
-3.48927578,
2.29633657
],
[
1.5507145,
-0.1204780... | [
[
15.62411533,
4.52653979,
-5.91625593
],
[
4.52653979,
77.0171358,
-15.40109102
],
[
-5.91625593,
-15.40109102,
15.23367042
]
] | true | null | null | null | null | null | 16.86589 | 5.465478 | null | CO_4410842540089139895094203 | 4410842540089139895094203045956864245017903988963815961023628654896595489586253008399405780138868568085761189426867281222343312964166465358078612806040599 | 3027609361708634127540959197598964612217160246674436775957929106759780436917931173398345590545243145794751208843894970955068163844381401432052582370542107 | [
[
7.999049,
0,
0
],
[
0,
7.999049,
0
],
[
0,
0,
7.999049
]
] | [
[
0.44521907,
0.21863001,
7.11425019
],
[
7.06918355,
7.43176444,
2.51094948
],
[
7.5852422,
7.70864353,
4.23644033
],
[
0.59821688,
0.56366099,
5.79123948
],
[
6.97184312,
1.92056367,
0.86845675
],
[
0.3154265,
2.64358171,
... | [
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
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_1548",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_1848"
] | null | data/MD/7079/MD_1238405453125528836037079.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [6.36664199, 6.36664199, 6.36664199]}, "hash": "12384054531255288360370799342069430955657199722966816935758232272472484701600093838187800957684526848818808775777595359505741949652469679054938114348415493", "id": "MD_123840545312... |
PO_4964544509103876565220963 | 4964544509103876565220963056600310799470170807575966075952625885304867216962395712055251767161874303379971658750160893601019457217679614019692446645655561 | 2025-04-16T16:50:09 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -859.255338 | [
[
7.86243838,
0.91772916,
0.39498402
],
[
0.04959856,
10.86111898,
-1.47924244
],
[
1.06998303,
-2.25417717,
-0.02156488
],
[
0.91792912,
14.81442751,
-5.37694906
],
[
-0.25705889,
-0.71528026,
4.01729875
],
[
-63.04342382,
16.1... | [
[
1290.48330915,
29.15282316,
125.53225064
],
[
29.15282316,
1105.87754944,
-171.7199783
],
[
125.53225064,
-171.7199783,
1321.07024856
]
] | true | null | null | null | null | null | 300.197239 | 20.485486 | null | CO_9260888076865275373736124 | 9260888076865275373736124904253902218472674839532400086764833916571711859084134228929767201068305234038012686225057081915888510547227512252701847704281603 | 384961570008123602978809826289520541395847112144258000420643885779511773269644583750724251036852771701185520454984292214678918673365085515424569221424316 | [
[
10.71,
0,
0
],
[
0,
10.71,
0
],
[
0,
0,
10.71
]
] | [
[
1.38599995,
4.211,
9.74599997
],
[
6.01799998,
10.09999995,
7.35800005
],
[
7.05799999,
9.68499999,
8.08300001
],
[
2.44099996,
8.65999997,
1.61000003
],
[
2.186,
7.50600004,
3.77599996
],
[
9.331,
1.041,
6.03900004
],
... | [
true,
true,
true
] | C216 | 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... | 216 | 1 | 3 | [
1,
1,
1
] | [
"Liquid"
] | null | data/MD/4632/MD_1200197163460572371354632.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 2], "kpoints-density": [3.40974212, 3.40974212, 3.40974212]}, "hash": "12001971634605723713546320650266790514271554373927809434532082904675291394180240332030704185096112561929937918783268541582803108681672158290787029795941780", "id": "MD_120019716346... |
PO_4966688010852253394953743 | 4966688010852253394953743318813213902046853250086224872171171930516951133493526100493073971380548591247647086351827995512094347173823833098800534883256563 | 2025-04-16T19:56:48 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -53.495973 | [
[
-1.4361825,
-0.48184735,
-0.89516837
],
[
1.141725,
0.39429927,
0.26158304
],
[
-0.15557298,
0.62837706,
0.71575615
],
[
-0.36798208,
-0.26002221,
0.12024847
],
[
0.05578674,
-0.004845,
-0.24315229
],
[
2.22908637,
-0.46949344... | [] | null | null | null | null | null | null | 2.278153 | 1.28452 | null | CO_9653367065061081234731647 | 9653367065061081234731647203325494716510336812805288020261137216024335099889373469801089048229461673538746702110910083859415356133467418685946308975895671 | 11248496260017278038323029486043080505727035894389378452055410555934143004200089393460090611801470677427636231062747263346539781655962039283909980690509063 | [
[
4.115,
0,
0
],
[
0,
4.115,
0
],
[
0,
0,
4.115
]
] | [
[
2.65999999,
1.56099998,
1.48500001
],
[
1.50399999,
0.514,
1.468
],
[
2.57099999,
2.48799998,
0.42400001
],
[
3.68199999,
1.578,
2.50100001
],
[
3.62299998,
2.591,
3.55999999
],
[
1.40200001,
3.60600001,
0.52
],
[
... | [
true,
true,
true
] | C8 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | 1 | 3 | [
1,
1,
1
] | [
"SACADA"
] | null | data/MD/6240/MD_5621238519765689819316240.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [3.27523082, 3.27523082, 3.27523082]}, "hash": "5621238519765689819316240228607335683425172415265133888810908989569671418475163514835652572502922727495852616925564065508932708030588585594745495036211399", "id": "MD_5621238519765... |
PO_4962202207198146056774210 | 4962202207198146056774210108905354024456047910275073354348754443583127345770890867934096035915029164984366286736857879690513259106978718323338786667423702 | 2025-04-16T17:20:25 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -302.271392 | [
[
0.37265285,
0.06398966,
-0.55783567
],
[
-1.88484767,
0.41234203,
0.44010451
],
[
-0.33410483,
1.44173232,
-0.73382011
],
[
-2.23780627,
1.3056673,
0.4744615
],
[
-1.2882915,
-3.47794849,
0.89301517
],
[
3.24476776,
1.08015534... | [] | null | null | null | null | null | null | 4.968004 | 2.148083 | null | CO_3570159165999429717683345 | 3570159165999429717683345668427311154038262482984547439854075331011453161431323231511348292888601397581425384233865785148608437954916749612967730072918582 | 6573513666610739276792791884501927472365650681578704354391410784561042053299998247614699437889251264217529960735856828709379343971201023689041167996268206 | [
[
20.639,
0,
0
],
[
0,
20.639,
0
],
[
0,
0,
20.639
]
] | [
[
13.43599994,
10.24900007,
11.24000002
],
[
11.88800002,
11.92300005,
10.465
],
[
12.67499997,
9.20400003,
10.61499991
],
[
10.41999996,
8.57799996,
9.87999993
],
[
11.48199993,
9.60999991,
9.83600005
],
[
10.99000002,
10.94300... | [
true,
true,
true
] | C42 | 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
] | 42 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes"
] | null | data/MD/9600/MD_1273855949223202524489600.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 1], "kpoints-density": [3.28541866, 3.28541866, 3.28541866]}, "hash": "12738559492232025244896001701865387093739808386642113587957918955895193122181193580416864049374456648688566130935570741410815966476787944511337560188061554", "id": "MD_127385594922... |
PO_4962148204784176863239474 | 4962148204784176863239474644265371413616985519197752299020754198910244694492966586050274433643721936887906811625868852632354003327798935391384766302094881 | 2025-04-16T20:40:51 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -39.7649 | [
[
-0.88342469,
2.75544503,
2.46289055
],
[
1.12997736,
-1.16420623,
1.64479763
],
[
0.48175646,
-1.89714809,
-1.78517211
],
[
0.98637667,
1.96095056,
0.39067638
],
[
-2.53826281,
-3.67720212,
-3.11536207
],
[
0.82357701,
2.02216... | [] | null | null | null | null | null | null | 5.447024 | 3.109345 | null | CO_1651964148083961953070620 | 165196414808396195307062072888411058737548228358540300398543377586611351869348200456534589564600506830745663984128177649716616128344189857702179564215086 | 10076869171444378634146723488744085628002995671975281260480819597715591973002797374517837882356570757700378258168309377656965197811564494979160610758675961 | [
[
3.924,
0,
0
],
[
0,
3.92383839,
0
],
[
0,
0,
3.78
]
] | [
[
0.38800002,
1.981,
0.65399999
],
[
1.61299999,
1.35400001,
0.798
],
[
3.89800001,
2.714,
1.93499999
],
[
3.619,
2.00599999,
3.14599999
],
[
2.382,
1.42600001,
3.34299998
],
[
1.83399998,
0.71499999,
2.12299999
]
] | [
true,
true,
true
] | C6 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6
] | 6 | 1 | 3 | [
1,
1,
1
] | [
"SACADA"
] | null | data/MD/7299/MD_6378640124334326598127299.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [3.12320917, 3.12308054, 3.00859599]}, "hash": "6378640124334326598127299030293294095222435854519296351446000106542467126320497044748171710075352116212132827928743656507456230833295828583166423287597439", "id": "MD_6378640124334... |
PO_4957796596517625069350413 | 4957796596517625069350413527317273660721934300940553762676544452801765589896121413165877995257776578052557930067612927500577662716298296689822842042521365 | 2025-04-16T18:16:41 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -130.64028 | [
[
-0.39506701,
-3.94804431,
-2.64465345
],
[
1.58119438,
-1.01692361,
-1.67893454
],
[
-0.13477213,
-0.64423705,
-1.47263515
],
[
1.8415712,
-0.73275887,
-0.93733128
],
[
0.97662541,
5.15631733,
2.02248547
],
[
-0.58471216,
1.30... | [] | null | null | null | null | null | null | 5.888659 | 2.962861 | null | CO_1483785632940581950188359 | 1483785632940581950188359764142848860875337585775585205868517691049772066687722462849511269158153605067231806939393648921445763170139120180621979134330005 | 11061900050390942906498893043744673833473503017812311003571712175606401371673787472657303055320248577131987365676016271414468354948032861205229570258439125 | [
[
3.999,
0,
0
],
[
0,
4.88,
0
],
[
-0.03397617,
0,
6.48891105
]
] | [
[
0.777,
2.81499999,
5.77799997
],
[
1.80299999,
2.18200001,
2.64199998
],
[
2.83000001,
0.34999999,
5.68299998
],
[
3.83700001,
4.65800002,
2.56699997
],
[
1.02497619,
2.135,
1.44608893
],
[
1.96299999,
2.65000002,
4.769
... | [
true,
true,
true
] | C20 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | 1 | 3 | [
1,
1,
1
] | [
"SACADA",
"G_A_P_-_2_0_Training_Dataset_SACADA__SACADA_467"
] | null | data/MD/6299/MD_1192755825182217451186299.json | data/MD/7003/MD_5480344686708096561537003.json | null | {"config_type": "SACADA", "hash": "5480344686708096561537003556621919984087037691965353704805655226900476675576603215444544421819610758448878434088449353935440012490552835358450377372329703", "id": "MD_5480344686708096561537003"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [3.18290353, 3.88411334, 5.16475645]}, "hash": "11927558251822174511862995252673582164657663983952753172468467706057892706772852792465085360918289109547683096283977858844506203716862479466120010691027367", "id": "MD_119275582518... |
PO_4957990007809155966155165 | 4957990007809155966155165410502032908628904963984907508427260545445538661038271766327347512453886142025100785730373718346357536169878999568914004948973490 | 2025-04-16T17:55:33 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -362.639916 | [
[
1.14330817,
0.944828,
-0.84604352
],
[
-1.91023925,
-1.0163732,
0.75233418
],
[
1.19695122,
1.01128197,
-0.96270908
],
[
-3.28299261,
3.30281241,
0.65433381
],
[
-0.30229613,
0.99516766,
-0.28708571
],
[
0.37579523,
1.43406058... | [
[
-14.92774147,
-2.91308368,
1.72094879
],
[
-2.91308368,
-7.90858537,
0.40807125
],
[
1.72094879,
0.40807125,
-3.08934078
]
] | true | null | null | null | null | null | 6.053128 | 2.415465 | null | CO_2992612251388899498716490 | 2992612251388899498716490422306534493371963778316826494791337683127586610668117350201378449756994856060461196661936246781847165144160740975098997906912770 | 11008951243993918721165172449695233431962096342304601307084708604784694842838227702363169346029278480490557631412383890533614223970863128671932113560162172 | [
[
12.36701677,
0,
0
],
[
6.18350889,
10.71015128,
0
],
[
0,
0,
15.58244124
]
] | [
[
16.68850291,
10.69994204,
7.88000937
],
[
4.37383049,
0.75997091,
7.69400177
],
[
6.77615812,
0.67820534,
7.89683841
],
[
9.31615044,
0.66891749,
7.78748083
],
[
12.9261792,
2.82208202,
7.89713447
],
[
3.0318856,
2.83416307,
... | [
true,
true,
true
] | C48 | 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
] | 48 | 1 | 3 | [
1,
1,
1
] | [
"Defects"
] | null | data/MD/6072/MD_8226317622605847900946072.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 1], "kpoints-density": [3.93728646, 3.9372867, 2.48049049]}, "hash": "8226317622605847900946072000450685909566396926963434881430626493462449171591006423403459014672483950609347282216440207856487592250149079729334946867689516", "id": "MD_82263176226058... |
PO_4957594267667234425734033 | 4957594267667234425734033868465041099200504896654817577584206268487211246052107340541966018528679086080604089718212580204653108394248722116355041509428420 | 2025-04-16T18:18:40 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -297.866188 | [
[
-0.47720669,
-0.03361236,
-2.33640889
],
[
0.72735531,
1.67148859,
1.1261939
],
[
-0.28923258,
3.95437056,
2.19817025
],
[
2.65385295,
4.85649582,
-2.10998916
],
[
-3.65970719,
0.9393485,
-3.11040335
],
[
-4.76103251,
1.078070... | [] | null | null | null | null | null | null | 6.656343 | 3.882209 | null | CO_1947701590448917650189876 | 1947701590448917650189876495805571858961670806943784340235138646723607578768828787641756747441578892122536139750841878847180648831052019395469105605478106 | 5232941897330262766244756081334105734928577642566281896465322324952750439028391461564290801820877850411216160361741883792371180288575853646560269660271785 | [
[
10.902108,
0,
0
],
[
0,
10.711694,
0
],
[
0,
0,
9.732576
]
] | [
[
5.65489398,
7.11430997,
2.873458
],
[
6.04228796,
8.08754802,
5.34070602
],
[
3.828762,
7.04923803,
6.49132395
],
[
4.65588204,
7.74797801,
3.51878803
],
[
2.88208203,
7.10392198,
4.58698798
],
[
3.53182205,
7.05551005,
3.... | [
true,
true,
true
] | C42 | 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
] | 42 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes"
] | null | data/MD/3553/MD_6838476128193488977923553.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [4.78907991, 2.71967526, 6.68338109]}, "hash": "6838476128193488977923553944177712556639164105484355575405640577389342443016603140403809896147830140578196982391540415091944212628749549661779712598627923", "id": "MD_6838476128193... |
PO_4957004009691504086617969 | 4957004009691504086617969110062854622876890934866263389679907651275996798858158661094927056571501671460676064314717599741424773871089298880045217199412097 | 2025-04-16T18:33:21 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -213.641023 | [
[
-19.90826855,
6.31499782,
6.93969922
],
[
-6.89638365,
4.03458885,
-6.65384618
],
[
-31.25418855,
-14.90614382,
-36.35202097
],
[
-4.6645213,
-6.35917354,
-1.30712198
],
[
2.29574923,
6.30443614,
0.83923085
],
[
4.86232346,
-1... | [
[
55.50607986,
9.66329935,
9.92679575
],
[
9.66329935,
40.5398064,
11.45818834
],
[
9.92679575,
11.45818834,
66.58561904
]
] | true | null | null | null | null | null | 50.204451 | 11.436057 | null | CO_9081979081347512184115982 | 9081979081347512184115982517747343667070530466834484362169806342363748869974424957880762440121402935880236959981933911521148506406104276064127028114923243 | 4296150361629994093257174597836161229902399636296153523237518693145923360794409005382974884336265766073705765377088746647034367881298570078273514153835497 | [
[
9.36273308,
0,
-0.66291349
],
[
0,
5.93460518,
0
],
[
-0.12255601,
0,
3.43507041
]
] | [
[
6.74963211,
3.12124334,
1.91638245
],
[
3.36739405,
5.54261561,
1.6577637
],
[
3.52468529,
3.12759319,
1.30248064
],
[
9.14188656,
0.78431202,
1.81435291
],
[
6.00694515,
1.79078693,
2.80657031
],
[
4.76191227,
2.6827197,
... | [
true,
true,
true
] | C32 | 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
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"Crystalline_RSS"
] | null | data/MD/4569/MD_4767529308541704523454569.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [3, 3, 3], "kpoints-density": [4.48241261, 2.83409989, 1.6414785]}, "hash": "4767529308541704523454569295139125878764313475212369817433046992101783976407161686430109393344370429609977065538670317025095430470396499357253971685086799", "id": "MD_47675293085417... |
PO_4969124147987546212029792 | 496912414798754621202979298292068266134490942662291009308720382465104540313611764967216606105400873665504472074286957757416263801152358356102157889932888 | 2025-04-16T15:44:12 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,232.70362 | [
[
-3.01893255,
0.94034475,
0.13859655
],
[
-0.50211825,
-3.67032928,
0.71020206
],
[
-0.69112354,
1.97133356,
0.13220243
],
[
-0.34786917,
-3.75875914,
0.94669615
],
[
0.64047523,
-0.82253017,
-2.27536965
],
[
-2.38071424,
-2.27... | [
[
-204.17274331,
-11.54603852,
-0.27751431
],
[
-11.54603852,
-106.82099243,
-3.4945547
],
[
-0.27751431,
-3.4945547,
-19.53446151
]
] | true | null | null | null | null | null | 7.457631 | 2.907738 | null | CO_1312135245796064292918345 | 13121352457960642929183451316648136608501088852618900282238450633877203098700256806672482165922646933852105381302091465514081680133654454078511003959880311 | 4065857096302574156113283751567780742553728852590500453843827477878109327573078122604160231201170459893263664003432840859560731447428173040469106512928138 | [
[
24.36045954,
0,
0
],
[
12.18023026,
21.09677685,
0
],
[
0,
0,
15.34709023
]
] | [
[
14.36047897,
10.79908142,
8.45748983
],
[
22.34731149,
14.18513521,
7.49438318
],
[
16.36536922,
13.92950556,
7.73794151
],
[
18.31320724,
15.46125814,
7.46040473
],
[
20.73702426,
15.92437459,
7.66366159
],
[
23.12861236,
15.... | [
true,
true,
true
] | C170 | 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... | 170 | 1 | 3 | [
1,
1,
1
] | [
"Defects"
] | null | data/MD/3423/MD_1330559803103337555263423.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 1], "kpoints-density": [3.30340656, 3.30340656, 3.30340656]}, "hash": "1330559803103337555263423823787975486573556359750877993712644210642305555312215511255321908633107243778663998170330465771376168392877591384520942296159049", "id": "MD_1330559803103... |
PO_4969396041557858980444110 | 4969396041557858980444110593865970898403069588522243195246919823812824651464065994679689995002301231256891140365003060198120342542779321557168909914683003 | 2025-04-16T18:27:12 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,320.932696 | [
[
1.70336077,
0.57353943,
-0.99870218
],
[
-0.84780537,
-0.53881432,
-0.36688574
],
[
1.40144577,
-0.65352356,
1.38536743
],
[
-2.39941674,
2.24136677,
-1.68567783
],
[
-0.77477721,
0.42247355,
-0.34571659
],
[
-1.53310579,
-2.3... | [
[
-53.4556184,
-41.03530045,
4.63419551
],
[
-41.03530045,
-140.69951765,
-1.2766755
],
[
4.63419551,
-1.2766755,
-17.84197669
]
] | true | null | null | null | null | null | 6.729335 | 3.148655 | null | CO_4517853796992021490483038 | 4517853796992021490483038537225473628713698498114974108709120256182066565797431148874136725658960881035813806115960559239045096351791909022537231819772588 | 2632591017549536834155954513541150414020162267304943801157841254553591544362860829895955978658491565224414640958023600197148755250441667791003265093062472 | [
[
24.16872502,
0,
0
],
[
12.084363,
20.93072988,
0
],
[
0,
0,
15.22629748
]
] | [
[
13.22979116,
11.13602739,
7.43617348
],
[
22.88114876,
20.46353506,
7.30620181
],
[
15.71982239,
11.33390651,
7.20817491
],
[
17.44398299,
11.50606176,
7.41254227
],
[
19.83099503,
11.42403423,
7.19614613
],
[
22.2250885,
11.2... | [
true,
true,
true
] | C180 | 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... | 180 | 1 | 3 | [
1,
1,
1
] | [
"Defects"
] | null | data/MD/3237/MD_7595294213567229104053237.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 1], "kpoints-density": [7.69459568, 7.69459576, 2.42379775]}, "hash": "7595294213567229104053237394884537746112083514555911949673093671207600336460490422647701528663568031797220615192116115486886161063446410082208783980556155", "id": "MD_7595294213567... |
PO_4963497280394270902313054 | 4963497280394270902313054171594639966891207070467425937670298556998479498346320404685664080567979090378817639113678863067221092231633862550567219752833953 | 2025-04-16T18:26:42 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -254.900382 | [
[
-3.75990771,
0.14428413,
0.04068401
],
[
-3.91555548,
0.21199401,
1.4970891
],
[
3.41664242,
2.64797608,
0.24738033
],
[
-1.08160996,
-2.07922848,
0.37002415
],
[
-0.50449911,
0.79623674,
0.87817324
],
[
3.08798288,
-0.9349137... | [] | null | null | null | null | null | null | 4.481497 | 2.259411 | null | CO_1186864973937405158252281 | 11868649739374051582522815376094245706195790827269385132885375366535103336342771070415928056622120106430037294168459273372023115260412440637280632839529604 | 12046397851638467055843990969307386698084473175350211279477731381502303059169267988531712572272617459522901389498527097795471555736957891440374533937717128 | [
[
20.543,
0,
0
],
[
0,
20.543,
0
],
[
0,
0,
20.543
]
] | [
[
10.71599998,
12.18900005,
12.98799991
],
[
8.5130001,
11.8629999,
11.20999997
],
[
9.74999992,
11.5600001,
10.74200003
],
[
8.31199999,
12.16400005,
12.67999994
],
[
10.8679999,
12.11799995,
11.49700006
],
[
11.39200006,
9.947... | [
true,
true,
true
] | C36 | 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
] | 36 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes"
] | null | data/MD/3948/MD_1617019243316219080503948.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 1], "kpoints-density": [3.2701369, 3.2701369, 3.2701369]}, "hash": "161701924331621908050394851725574945834563215540696091708555632457586364205580527325212101252214891640234343984372719187759166653539620074069012607185233", "id": "MD_16170192433162190... |
PO_4963643117290260561697984 | 4963643117290260561697984832041278285100332831281734402029720110035460960506882674085463018498615132155476101869240551626306816656733251849590566129995517 | 2025-04-16T17:26:50 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -185.599322 | [
[
-1.2553224,
-0.17423941,
2.31088186
],
[
2.28756817,
1.56973461,
0.86343866
],
[
-0.34020572,
0.88341517,
-0.72751148
],
[
1.94016983,
1.96542184,
-0.09755353
],
[
0.28527407,
4.09013742,
0.90703508
],
[
-0.31411225,
-1.207906... | [] | null | null | null | null | null | null | 5.028005 | 2.743909 | null | CO_1255396848965664490990020 | 12553968489656644909900209615685217712600809166130489710576141341114102735349931840019513143708472206177512773753435410998652096708609601346909489865574269 | 117817158661717420749204183386956201174659268772448357894913912676568697430783872178182874201676760269489667036276897030588039881731572982886405888510543 | [
[
2.508,
0,
0
],
[
0,
4.216,
0
],
[
0,
0,
13.07
]
] | [
[
1.91,
1.82200001,
12.476
],
[
1.844,
0.21499998,
12.52399997
],
[
0.59099999,
2.314,
4.54800005
],
[
0.59599999,
3.86599999,
4.55000002
],
[
1.896,
2.29500001,
11.05800002
],
[
1.87300001,
3.95300002,
11.11599997
],
[
... | [
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
] | [
"SACADA"
] | null | data/MD/9695/MD_2847407122925195129339695.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [1.99617956, 3.35561923, 10.40273798]}, "hash": "2847407122925195129339695155541182606331037297755289828281817737675668956945589623524308040826051047589028467157297893157781575123172185144071384967580652", "id": "MD_284740712292... |
PO_4968853308596713407198959 | 4968853308596713407198959378129068699573468701931241820823976064756439433261296637515000347818292926819595618558870825628008930919971556670988434802235337 | 2025-04-16T16:29:44 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -283.691412 | [
[
-0.99261579,
-0.09644832,
-0.03045908
],
[
-0.0633662,
0.83408918,
0.93255984
],
[
0.40003519,
0.91383056,
-1.19508882
],
[
-0.21723705,
-0.3911524,
-1.13221254
],
[
-0.06414744,
-0.11188685,
-2.3364977
],
[
0.31583643,
0.2082... | [
[
1.7726171,
1.18753427,
-0.4508162
],
[
1.18753427,
-1.7597698,
-0.11090498
],
[
-0.4508162,
-0.11090498,
-6.27814388
]
] | true | null | null | null | null | null | 2.70486 | 1.413256 | null | CO_4553113207649295064607636 | 4553113207649295064607636113203905328401814070547349732270464617113094583035583735990532861312393519816267727579285552436199612736782770033755143387754812 | 10739575317261210178444301740260804099730788647103740377177764123475134903221608979605317643661918377833753703909311804359546236324060411565152107761942278 | [
[
22.20364469,
0,
0
],
[
0,
22.20364469,
0
],
[
0,
0,
2.47021478
]
] | [
[
5.26420128,
11.73775538,
1.86803545
],
[
17.1291065,
10.52108025,
0.56433262
],
[
15.97174485,
7.90384406,
0.63478977
],
[
14.58074624,
6.30708849,
1.8405974
],
[
13.42528322,
5.47004039,
1.86434347
],
[
15.08277153,
6.7942393... | [
true,
true,
true
] | C36 | 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
] | 36 | 1 | 3 | [
1,
1,
1
] | [
"Nanotubes"
] | null | data/MD/9713/MD_6484970653225716281999713.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 8], "kpoints-density": [3.53448658, 3.53448658, 3.14576858]}, "hash": "6484970653225716281999713920639498818707707436576813986857578617495464532456017414641876672451033380950441442174127751688936871245300391353991828451409842", "id": "MD_6484970653225... |
PO_4968684169449691375050891 | 4968684169449691375050891357107958890646681491712245564783375452768222537680927254426801937650145942094893454721398928302573218356249138145697169848034958 | 2025-04-16T21:14:40 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -138.19523 | [
[
-1.38094838,
0.04124587,
3.74228889
],
[
-4.41678091,
3.17453153,
-4.30581564
],
[
0.09640399,
5.19297957,
1.68397327
],
[
-1.06948756,
-5.42781562,
10.40224508
],
[
0.72199032,
6.98349233,
3.40381645
],
[
0.65520278,
7.833443... | [
[
11.20052402,
2.67644832,
2.14330179
],
[
2.67644832,
22.32305154,
-2.39359453
],
[
2.14330179,
-2.39359453,
25.58610613
]
] | true | null | null | null | null | null | 11.781837 | 6.608371 | null | CO_5978746324431687078641174 | 5978746324431687078641174920694467697604490523122018003330783476963797539272019332669365141077293132450364046295829368661083676918392017447660206484782544 | 3827932501331079624795412277907454875205204511680408591755247368825720015578051724218049199491355746543337053681850208528604771953716569670749061976468358 | [
[
2.52048668,
0,
0
],
[
0,
12.33571827,
0
],
[
0,
0,
3.95338774
]
] | [
[
1.8854245,
10.88489298,
1.46435411
],
[
2.13546462,
6.84635769,
3.7029719
],
[
0.66108807,
4.43877372,
3.1642432
],
[
1.7991094,
5.48199789,
0.98972777
],
[
1.93437881,
6.80507497,
1.14583741
],
[
0.56430728,
8.69191708,
0... | [
true,
true,
true
] | C20 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | 1 | 3 | [
1,
1,
1
] | [
"Crystalline_RSS"
] | null | data/MD/5559/MD_1231891388871118065875559.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [3, 3, 3], "kpoints-density": [1.20367081, 5.89098294, 1.88795976]}, "hash": "1231891388871118065875559930195597222548781398968456613983938993758767915525576697667498202913032779625555660139632987567824113588810111697899465464786314", "id": "MD_1231891388871... |
PO_4968723098777911145160733 | 4968723098777911145160733434702795726998858385279628106846036648111580860286481919118118421927384083592255613827404526773506565925239943344944237905626073 | 2025-04-16T21:44:51 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,080.715077 | [
[
-1.70064519,
-0.95303706,
-0.43227817
],
[
0.17346501,
6.67288898,
-0.17945739
],
[
-1.41479924,
-0.95276541,
2.6793914
],
[
1.7894776,
5.65058599,
-7.80774598
],
[
-8.30433418,
3.99699319,
5.80998119
],
[
6.0125519,
-6.468532... | [
[
743.33075527,
27.35675744,
43.72022767
],
[
27.35675744,
878.65544099,
9.13033423
],
[
43.72022767,
9.13033423,
856.7479732
]
] | true | null | null | null | null | null | 48.2219 | 8.090291 | null | CO_1176561394601398381587692 | 11765613946013983815876929877376760983343155045706938842451996583687446479193264799360025635470741403309540336038729401843166218048802833284114807279860748 | 7572103970808557596407596298732615808285904985993897007161046745208889396982978522072196969852792494553732714939195519262380142692039902055530161563384317 | [
[
10.71,
0,
0
],
[
0,
10.71,
0
],
[
0,
0,
10.71
]
] | [
[
1.599,
0.53900003,
10.19100004
],
[
8.40400002,
9.12899997,
5.96700003
],
[
2.128,
10.15399999,
7.60599995
],
[
8.67599996,
8.16500005,
3.12200002
],
[
2.62699999,
10.68900005,
0.39200003
],
[
5.20400003,
4.69200002,
5.880... | [
true,
true,
true
] | C216 | 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... | 216 | 1 | 3 | [
1,
1,
1
] | [
"Liquid"
] | null | data/MD/6272/MD_8345586549700503274436272.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [4, 4, 5], "kpoints-density": [6.2746361, 6.2746361, 6.27463626]}, "hash": "8345586549700503274436272326993379952870496035851709859163274511292078875812205408814958044350743993500698865410881503087135895715334832033567261033175402", "id": "MD_834558654970050... |
PO_4965834016157685734652466 | 4965834016157685734652466147322490247054780519836119140473309573867604493715601319940093241190456548400326066138019298328311539956292512086123881928680886 | 2025-04-16T17:21:11 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -399.670327 | [
[
-2.01092609,
3.41055089,
-2.47136689
],
[
3.90445645,
0.6895208,
8.47516568
],
[
0.57297935,
1.03454471,
1.65567067
],
[
-9.25797907,
5.70707273,
4.89293144
],
[
-1.78352939,
4.13787044,
-6.10504187
],
[
0.76711201,
-0.2411881... | [
[
7.83025192,
25.15341533,
16.6936534
],
[
25.15341533,
-48.02565343,
6.201318
],
[
16.6936534,
6.201318,
1.85574619
]
] | true | null | null | null | null | null | 13.813076 | 5.221941 | null | CO_4101259432417897521312317 | 4101259432417897521312317757060614104234722580206928673610964483609590842461367825250802108677075236564504588058604700711336011435489727813206049844269673 | 7553849969481323246999594052065136729292655286306785328283675261517120581056735722135218634011441840791615395304610205480763044931137395816593279129390798 | [
[
9.483921,
0,
0
],
[
0,
9.483921,
0
],
[
0,
0,
9.483921
]
] | [
[
4.76677992,
3.25304181,
1.56821376
],
[
7.91919733,
7.7058091,
3.18766914
],
[
2.24524243,
9.24015578,
5.87045226
],
[
6.85901825,
0.97916742,
5.48807953
],
[
7.47855539,
7.85637583,
2.01830168
],
[
8.16717341,
1.26393164,
... | [
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
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_149",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_177"
] | null | data/MD/0218/MD_1329010237979095256590218.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [4, 4, 4], "kpoints-density": [6.03879083, 6.03879083, 6.03879083]}, "hash": "1329010237979095256590218646108233421481649987142608677541963883585512586408838317133941838958651540024900178891898973492838484567991559851628585937415930", "id": "MD_1329010237979... |
PO_4932630516785018741753172 | 4932630516785018741753172818291043609213309810728696062482747205950864083807649031851710065294519292351177687269579411728286586510935876428106492791447808 | 2025-04-16T15:44:29 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,577.917366 | [
[
1.77806266,
1.83194951,
-0.27209399
],
[
-1.84054308,
1.09548289,
2.86092523
],
[
1.00544026,
0.58481857,
-0.83603251
],
[
-2.67718204,
1.32892529,
-0.26397721
],
[
0.75979376,
0.62793801,
-2.94612801
],
[
0.03711089,
2.671714... | [
[
-15.10232286,
12.195392,
0.82411936
],
[
12.195392,
27.50812891,
80.07147673
],
[
0.82411936,
80.07147673,
18.95640529
]
] | true | null | null | null | null | null | 8.888211 | 3.591294 | null | CO_3900481113962386328076179 | 390048111396238632807617998504856203015455000210553871174329518694042014287208146044822764808243149021183931354699281763065825729592035301916098597893247 | 983957200609845497663683384103244508612683038017755708552509121345500173243487336701079710064414458774691732827100187066877280804445001521752894948518809 | [
[
20.71,
0,
0
],
[
0,
10.71,
0
],
[
0,
0,
10.71
]
] | [
[
0.41199998,
0.91099999,
2.01699995
],
[
2.37,
2.18500001,
2.391
],
[
3.09499994,
3.05399998,
3.37599999
],
[
2.09199994,
0.45699998,
4.31499999
],
[
3.0269999,
1.27899998,
5.282
],
[
0.5340001,
2.53300004,
3.93000001
],
... | [
true,
true,
true
] | C216 | 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... | 216 | 1 | 3 | [
1,
1,
1
] | [
"Surfaces",
"G_A_P_-_2_0_Training_Dataset_Surfaces__Surfaces_171"
] | null | data/MD/8381/MD_5485228851960873977738381.json | data/MD/5232/MD_6245216401569925293685232.json | null | {"config_type": "Surfaces", "hash": "6245216401569925293685232334589394062510256869334743914640039563920954603535820268857743820977918862178880609373714384533715302441919421214280366424268207", "id": "MD_6245216401569925293685232"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 2], "kpoints-density": [6.59344158, 3.40974212, 3.40974212]}, "hash": "5485228851960873977738381931801875601998880894935181239239049603354441100570637585846245132046560159417327387900034305169293179048437874101301088600128480", "id": "MD_5485228851960... |
PO_4932750816410746939798826 | 4932750816410746939798826265849665627277705115642942415009740731221648714844472362858216828351208960917172571836080091906512598360284937509807757196095401 | 2025-04-17T18:16:17 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -171.16407 | [
[
5.42643489,
0.53149949,
0.81006551
],
[
5.66059244,
-0.53982922,
-0.48406018
],
[
-6.64730608,
-2.29051131,
-0.26694018
],
[
5.42197234,
-1.54833359,
-1.75246373
],
[
7.8558114,
0.15881268,
-0.47786312
],
[
-4.83170185,
1.8478... | [] | null | null | null | null | null | null | 9.860232 | 5.648096 | null | CO_9926648220112382077789983 | 9926648220112382077789983303120764225684339467817206379455621417469333075670970752705190421420029045930888625979986702238948017708740509634085105509151910 | 2448304328500617140413868846728635361116262360404630250964770636504005576439413455963965854225718711031251373619768641455516689827783234433600530987002679 | [
[
6.682,
0,
0
],
[
0,
8.618,
0
],
[
-0.00796707,
0,
2.53598749
]
] | [
[
1.63396706,
5.09799996,
1.32201251
],
[
4.56496706,
5.74899998,
1.97201253
],
[
4.97999997,
3.04800002,
2.02000001
],
[
1.65996704,
3.54800001,
1.39601252
],
[
4.53596707,
1.301,
1.89101253
],
[
1.22096709,
0.78199999,
0.0... | [
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
] | [
"SACADA"
] | null | data/MD/6285/MD_4978607315565838392796285.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [5.31836995, 6.85928048, 2.01846546]}, "hash": "4978607315565838392796285466956937664943623201851151578540021795478713508261179174573802731146083462544545680822342758900826106404674802294929401436849337", "id": "MD_4978607315565... |
PO_4941544419656870723244271 | 4941544419656870723244271285054172596228820115485672057635033503346010329982456987542586602680969731899586194619072529573382674994694420405218254253134445 | 2025-04-16T16:26:45 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,373.262585 | [
[
0.9875383,
-2.18715454,
2.76539115
],
[
1.03403922,
0.38024666,
-2.38873171
],
[
-1.30720211,
1.09237477,
-0.73209659
],
[
-0.55368316,
-1.4131707,
-0.08415751
],
[
-0.07902769,
0.77579399,
1.33074182
],
[
-1.97361404,
-1.5231... | [
[
-43.06861341,
-0.79250238,
6.7661876
],
[
-0.79250238,
-0.99317907,
9.28805575
],
[
6.7661876,
9.28805575,
60.63535464
]
] | true | null | null | null | null | null | 8.010133 | 3.345677 | null | CO_3766653401253690418683465 | 3766653401253690418683465732014902618085899654915237436271404120711929489988200679954829274303671888386380707145641167121633538409304518492784740338062935 | 9390209344648557745850181545041094221831539479867428366661639042602962120629637624429529189836524172250969769209820548879123987196194448469712016928572751 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
21.3
]
] | [
[
13.841,
10.239,
5.74299993
],
[
10.164,
13.373,
17.33799999
],
[
10.217,
13.313,
18.71500005
],
[
8.913,
13.526,
15.32299997
],
[
8.92,
13.342,
16.687
],
[
7.778,
12.891,
17.42400002
],
[
7.719,
12.776,
18.... | [
true,
true,
true
] | C180 | 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... | 180 | 1 | 3 | [
1,
1,
1
] | [
"Defects"
] | null | data/MD/2254/MD_3548750615393771617332254.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [3.41372174, 4.06319643, 5.50939191]}, "hash": "3548750615393771617332254898737409753117088815362436486956388421891542768283126279767083698249668473860596276937946568281935682452873465344312225632228536", "id": "MD_3548750615393... |
PO_4940060010188846035753497 | 4940060010188846035753497113906722413873887592806015935084454625859994918465417643660511187859794442574816941801856401094571841102693306637812392991755932 | 2025-04-16T18:11:19 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -116.253564 | [
[
3.77978798,
-0.4373686,
-1.72760876
],
[
-0.27911802,
2.09052986,
1.82919895
],
[
-2.4545672,
-1.47764935,
2.33805246
],
[
1.79642678,
0.31303763,
2.43116267
],
[
0.849098,
-0.61998595,
-1.08393713
],
[
-1.67183804,
0.23585418... | [] | null | null | null | null | null | null | 5.807643 | 3.141023 | null | CO_1218343344176056619618637 | 12183433441760566196186379364291432959132111190413141251495871692026157968337490202162616654196294122659897586265814275889906597615475774951249753053741297 | 6909631880170403679373015705722219357070819985938444318916061700165623697215784273441319728112792460239214262744755749920319757216938367729870838382819925 | [
[
4.449,
0,
0
],
[
0,
2.517,
0
],
[
-0.01756149,
0,
8.38498161
]
] | [
[
2.42299999,
2.45399999,
3.428
],
[
0.97356147,
2.412,
0.5380184
],
[
1.95999999,
0.05299999,
4.80199998
],
[
1.38500001,
0.04600001,
7.459
],
[
4.18299998,
2.47799999,
3.44900002
],
[
3.81356148,
2.46599999,
0.56901835
]... | [
true,
true,
true
] | C16 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"SACADA"
] | null | data/MD/8622/MD_2431331197454557241308622.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [3.54106972, 2.00334288, 6.67382999]}, "hash": "2431331197454557241308622910593221391883395249358546598206381144390217684175307155693285703013621904826482994106672898265062053676582679167702032630136707", "id": "MD_2431331197454... |
PO_4940347515548143020246103 | 4940347515548143020246103032915940449835982692619671030584525587913599019401024423268255828697886661800828954124186643798889248801641936574330545467316381 | 2025-04-16T18:22:11 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -382.00143 | [
[
1.23006408,
3.78083085,
-3.38499675
],
[
2.58464572,
-2.29384705,
-2.65831873
],
[
-4.26994483,
1.00469618,
6.89535396
],
[
-0.28138208,
0.79643685,
3.10368977
],
[
1.93502458,
-2.6962047,
-0.76255423
],
[
-3.44611612,
3.64883... | [
[
-24.97623512,
-24.73091497,
-10.77220531
],
[
-24.73091497,
-21.35878373,
4.29568597
],
[
-10.77220531,
4.29568597,
-2.34187925
]
] | true | null | null | null | null | null | 14.61814 | 5.017331 | null | CO_2121542063430540430048385 | 2121542063430540430048385236773465062696476535073195619439881282762501950913384000338206280582612563546970584734466338813121502163729190817352999758741051 | 4435837354428070450581987851428311158083859262427027893145344985927037577540287429259036565663331580328201572783885121209126634102212767292669343890169712 | [
[
9.278441,
0,
0
],
[
0,
9.278441,
0
],
[
0,
0,
9.278441
]
] | [
[
8.0149493,
1.41566741,
2.41962257
],
[
6.50172835,
1.40435699,
7.53814877
],
[
7.661784,
1.58195563,
3.66292438
],
[
6.80312923,
0.15005095,
0.76870028
],
[
3.55349445,
1.42814692,
0.26084481
],
[
4.35577341,
4.3642539,
2.... | [
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
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Testing_Set_60",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_378"
] | null | data/MD/9566/MD_1603629250618630021619566.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [4, 4, 4], "kpoints-density": [5.90795352, 5.90795352, 5.90795352]}, "hash": "1603629250618630021619566113583857698119066653538906297548563767837347790148119897104850460985413535129213283233944381502610087051642141182393132605241706", "id": "MD_1603629250618... |
PO_4947776211278276058617718 | 494777621127827605861771870303382896045026291294862880833214222798633322351543485206904197318574394354250059099218493317694846904537479217495539487627296 | 2025-04-16T17:45:43 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -247.65056 | [
[
0.00936958,
0.05789528,
-0.01634054
],
[
-0.06208448,
0,
0.04219926
],
[
0.06208448,
0,
-0.04219926
],
[
0.03191446,
0,
-0.03572892
],
[
-0.03191446,
0,
0.03572892
],
[
0.03191446,
0,
-0.03572892
],
[
-0.03191446,
... | [] | null | null | null | null | null | null | 0.125974 | 0.088684 | null | CO_1023986708979752195556379 | 10239867089797521955563799258122088030869386086779430429877893263702638100671083038754229483352119488562149742682536779057028023542966881602728407815476713 | 1029936055744983204460869697641728287359438282716583979825816242605867793585603207228414802626829167806274930743157754911191890158806993513151441238922381 | [
[
4.7435,
0,
0
],
[
0,
10.0825,
0
],
[
-1.17680833,
0,
3.96546682
]
] | [
[
0.00288304,
3.2009921,
1.52028067
],
[
1.25046834,
5.66293695,
2.50458884
],
[
2.31622333,
5.66293695,
1.46087798
],
[
1.12810099,
0.62168695,
2.3814611
],
[
2.43859068,
0.62168695,
1.58400572
],
[
3.49985099,
5.66293695,
... | [
true,
true,
true
] | C32 | 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
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"SACADA",
"G_A_P_-_2_0_Training_Dataset_SACADA__SACADA_677"
] | null | data/MD/3353/MD_2553607736667426990123353.json | data/MD/7003/MD_5480344686708096561537003.json | null | {"config_type": "SACADA", "hash": "5480344686708096561537003556621919984087037691965353704805655226900476675576603215444544421819610758448878434088449353935440012490552835358450377372329703", "id": "MD_5480344686708096561537003"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [3, 3, 3], "kpoints-density": [2.26528176, 4.81494747, 1.97535817]}, "hash": "2553607736667426990123353799774060487270044594892080477596382660389135538951222478173873407273787524287766101781346205330721246197558571986663249499491920", "id": "MD_2553607736667... |
PO_4947161717121154029038140 | 494716171712115402903814053451120728750051384804404581526158256445395939662365124800673964937347440515245448365959508261265282149110330081032987070847980 | 2025-04-16T16:31:50 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -31.001919 | [
[
-0.00005851,
-0.00037493,
-0.11919708
],
[
-0.00106654,
0.00049762,
-0.1193242
],
[
0.00011864,
0.00030955,
0.11925221
],
[
0.00100641,
-0.00043225,
0.11926908
]
] | [] | null | null | null | null | null | null | 0.11933 | 0.119264 | null | CO_1103465386364777148621312 | 11034653863647771486213123984605541604918714730536716196623804943807316498522687585808922486950925469591052933245845934621289967283091532795896895102582709 | 7433248737076418619360005955463485667769693250793983448246936341427979846718378859152944453609011479842842047633026495949688230990030731487366015795311542 | [
[
2.5073,
0,
0
],
[
-1.25365,
2.17138549,
0
],
[
0,
0,
4.1692
]
] | [
[
-0.00001254,
1.44759756,
0.26028316
],
[
1.25366254,
0.72378793,
2.34488316
],
[
1.25363746,
0.72378793,
3.90891684
],
[
-0.00001254,
1.44759756,
1.82431684
]
] | [
true,
true,
true
] | C4 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"SACADA"
] | null | data/MD/4727/MD_1901585364384907940824727.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [3, 3, 3], "kpoints-density": [1.19737345, 1.19737345, 1.99102197]}, "hash": "1901585364384907940824727986654835047356884283802463256929934957097540652420703160304205887062568940914855774739494610973629334563923468184484680050234276", "id": "MD_1901585364384... |
PO_4947603976197690095424677 | 494760397619769009542467730762530253688904960330566865610202309340522760024195669078893526435446603380387704875590003242839587933514254217768375989642324 | 2025-04-16T17:06:25 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,106.725236 | [
[
0.25770182,
-0.96757894,
1.67897891
],
[
0.01746733,
0.65992593,
-0.45937969
],
[
-0.02916479,
2.30590786,
0.23088251
],
[
-0.04815259,
-1.09354644,
-1.71269123
],
[
-2.15745921,
1.1213152,
-1.21905248
],
[
1.96724121,
0.84231... | [
[
-30.47164406,
-17.67222548,
21.80629232
],
[
-17.67222548,
-59.2037767,
24.57476081
],
[
21.80629232,
24.57476081,
-195.33695577
]
] | true | null | null | null | null | null | 11.568087 | 3.181784 | null | CO_8483811686912399656420814 | 848381168691239965642081447973557885377391893995692624197114958231944692600708019793248741607711874826340231914684239857464536825914439942605058663253107 | 3665120731768918442136801012685006760253248832780236749093022555923835312995982744899230017746170383946728439838227585828337361687756520929237232461022752 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
12.298
]
] | [
[
14.451,
11.243,
2.74699996
],
[
14.655,
15.083,
9.56199999
],
[
13.633,
16.004,
9.418
],
[
13.084,
16.65,
10.54500004
],
[
11.755,
16.965,
10.39100005
],
[
10.974,
16.701,
9.19200003
],
[
9.667,
16.334,
9.4... | [
true,
true,
true
] | C154 | 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... | 154 | 1 | 3 | [
1,
1,
1
] | [
"Defects"
] | null | data/MD/5109/MD_2703156326437520260335109.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 5], "kpoints-density": [3.18369946, 3.18369946, 9.78828399]}, "hash": "2703156326437520260335109326397903632587396343374620384231851224941160608090623784065649432207336237082380818599831996549818663916605703825370049019526564", "id": "MD_2703156326437... |
PO_4947316339981441478952673 | 4947316339981441478952673547550891378946183021158864331744242039804601732941598011944320290821117750053519725221316417201819636636462548697828073438005629 | 2025-04-16T17:05:19 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -57.91006 | [
[
-0.33820354,
-0.71699644,
3.60464784
],
[
2.61550686,
-1.30454894,
-0.77541074
],
[
4.41527498,
-4.46786583,
1.08811376
],
[
-0.47657223,
3.88898988,
-3.08322226
],
[
-0.61784641,
8.51395384,
1.06495099
],
[
-0.66635389,
5.634... | [
[
7.92431423,
6.83064797,
-11.49737541
],
[
6.83064797,
8.46419631,
3.35359835
],
[
-11.49737541,
3.35359835,
18.89142872
]
] | true | null | null | null | null | null | 19.02159 | 7.666229 | null | CO_2522259781153724437164423 | 2522259781153724437164423009650495757063327842496472894991694461978749567727129443039476118175965537393923715466161968581186133024003507178470759419777681 | 6797166741166215183244187035534888369724921954460431671553212548556107031733283922548297531045382758195300929721662230224109515201142512800844026996279645 | [
[
4.8554948,
0,
-1.59265224
],
[
0,
3.78950569,
0
],
[
-0.11757903,
0,
3.47678229
]
] | [
[
4.62693716,
3.04735738,
1.22193447
],
[
2.47843982,
2.36020798,
-0.17598304
],
[
0.43376703,
1.63901934,
1.6875515
],
[
4.57762256,
1.39023863,
1.45374444
],
[
3.17697719,
1.16887451,
0.85619473
],
[
2.04973687,
1.0766224,
... | [
true,
true,
true
] | C10 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | 1 | 3 | [
1,
1,
1
] | [
"Crystalline_RSS",
"G_A_P_-_2_0_Training_Dataset_Crystalline_RSS__Crystalline_RSS_143"
] | null | data/MD/8149/MD_1098667466400918071978149.json | data/MD/0341/MD_6744448422687132249290341.json | null | {"config_type": "Crystalline_RSS", "hash": "674444842268713224929034138536385179902909452807138679071704416756619362363021598006307336637500099106531880986406522254355971307801152130263595466666182", "id": "MD_6744448422687132249290341"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [3, 3, 3], "kpoints-density": [2.44031829, 1.80969708, 1.66130367]}, "hash": "10986674664009180719781493211380840855672630344437842182797163000983083016268005176864473351351906577594314715068563708713054417408853146508935717913250805", "id": "MD_109866746640... |
PO_4945239708684030781134719 | 494523970868403078113471917885465282044654827447942667063658411718760342771033371469796952513263244440863672843452795017389695563111785950387951021160752 | 2025-04-16T18:27:49 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -211.549105 | [
[
-2.99845955,
-2.55070009,
-1.88443627
],
[
2.20281337,
0.76498807,
0.53943549
],
[
0.22451356,
2.16959847,
2.28080436
],
[
0.86562777,
0.68028485,
-0.57637501
],
[
-0.36465769,
0.5885459,
1.07439135
],
[
0.20664062,
0.24614405... | [] | null | null | null | null | null | null | 4.364394 | 2.275291 | null | CO_1250697215506222774589376 | 12506972155062227745893760177274205117356101103256483765771115209780245818807013227775035047816084300215432604053665958971097145177733898778048671067605377 | 3188545354508963118582561726290920981957964841107270249943524857087291595442977927385447247212271735374402249715675402853108867752237951050727915915299084 | [
[
20.782,
0,
0
],
[
0,
20.782,
0
],
[
0,
0,
20.782
]
] | [
[
12.57900003,
8.67599995,
12.78700001
],
[
11.2300001,
7.90899992,
12.93699991
],
[
12.4140001,
9.80700003,
13.504
],
[
8.95200008,
8.72200007,
13.741
],
[
10.38299997,
8.65499994,
13.86800005
],
[
11.11499999,
9.87000004,
... | [
true,
true,
true
] | C30 | 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
] | 30 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes"
] | null | data/MD/3737/MD_1579290442239128684943737.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 1], "kpoints-density": [3.30818211, 3.30818211, 3.30818211]}, "hash": "1579290442239128684943737343216121169584889974251917399127831976145395102600897139961031369177826755114259391979383553893339854703535690915084136217955191", "id": "MD_1579290442239... |
PO_4945326578041561502334927 | 4945326578041561502334927961307901383080075736213169313269403118319604915877159125696978773246940363944829938152089763935410134999951032186257435579476192 | 2025-04-16T21:37:22 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -44.956883 | [
[
-0.26549406,
-2.44732069,
2.3487757
],
[
-0.62141687,
-1.82663542,
-1.4046909
],
[
0.08692268,
0.06763172,
-0.77965619
],
[
0.80739455,
1.54203854,
-0.50406384
],
[
0.01443246,
-0.62790878,
-0.59193209
],
[
-0.02183876,
3.2921... | [] | null | null | null | null | null | null | 3.421526 | 2.112195 | null | CO_4582901288527117621686870 | 4582901288527117621686870832268207436306677708206352244093797873880491840385585446663544205369044097302435354166408364389868427361095266032055070811835129 | 5866249600924447290806045952878609859481846946630815964722756033764227125078396687235453635659889011561123405053651826506067054386165723085392921265882964 | [
[
2.52,
0,
0
],
[
0,
3.896,
0
],
[
0,
0,
3.804
]
] | [
[
0.64899999,
0.06700002,
1.53199998
],
[
1.914,
0.05300002,
2.454
],
[
1.89300001,
2.73000002,
3.456
],
[
1.85899999,
1.10700001,
3.48000001
],
[
0.61100001,
1.15300001,
0.552
],
[
0.634,
2.68099999,
0.527
]
] | [
true,
true,
true
] | C6 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6
] | 6 | 1 | 3 | [
1,
1,
1
] | [
"SACADA"
] | null | data/MD/2500/MD_1224493703858878890292500.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [2.00573066, 3.10092327, 3.02769819]}, "hash": "12244937038588788902925007919723683405232644735653675297503089836263574676380662327445838041786750892427459226202373225554064826227655279931713914743226096", "id": "MD_122449370385... |
PO_4965621351894369122690335 | 4965621351894369122690335169871691177613031720003162482166660632947225154657045191381143909055294518117743418108449498502522364681317316773896270639846027 | 2025-04-16T16:45:20 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,551.512205 | [
[
0.31645818,
2.58883671,
-0.76031304
],
[
-4.25662402,
-1.39159619,
-0.40379604
],
[
0.63526056,
-4.45625719,
1.6111449
],
[
1.0061158,
-2.78087339,
-1.22920765
],
[
2.14282409,
2.78891627,
-0.91918385
],
[
-0.00096313,
1.16603... | [
[
-60.91422706,
2.59238525,
7.04910608
],
[
2.59238525,
-23.79657785,
4.51535186
],
[
7.04910608,
4.51535186,
-28.60329089
]
] | true | null | null | null | null | null | 10.391109 | 3.822052 | null | CO_9464743015230142710538100 | 9464743015230142710538100598715587453090606179092039041310442744665499400519620228683553542740306015612814040932858718902550549554247594219930364456240995 | 227531317638133173944876738784962601895449127245311323632946622075315232130615814697571352310273116223793772317172098851734517016554643278547034906974427 | [
[
24.71820875,
0.00159436,
0
],
[
12.35646089,
21.34594503,
0
],
[
0,
0,
16.509483
]
] | [
[
23.74672449,
1.70560515,
16.44376568
],
[
24.99058311,
2.56462417,
16.42465629
],
[
1.44670184,
1.91352852,
16.30899283
],
[
2.61708809,
2.53572756,
0.25836317
],
[
3.7872329,
1.70640401,
0.44819251
],
[
5.04188571,
2.49457513... | [
true,
true,
true
] | C200 | 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... | 200 | 1 | 3 | [
1,
1,
1
] | [
"Graphene"
] | null | data/MD/9081/MD_1139179546322306849009081.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 1], "kpoints-density": [7.8695348, 7.85239638, 2.6280616]}, "hash": "1139179546322306849009081772129962079781154370522044504098475148039971352428695441610200361801138581461431989979883103631654148071699151176863667995447343", "id": "MD_113917954632230... |
PO_4967692280779724025539004 | 4967692280779724025539004268132560934198906096034269285368681261617627027068210011865132700635354780432440278287615505159403015059928345894392608578825478 | 2025-04-16T18:30:27 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -416.27493 | [
[
0.06617199,
0.02801163,
2.62269446
],
[
-1.08630935,
1.94890378,
-0.46870954
],
[
2.99596956,
-3.15008691,
-0.35533975
],
[
-3.37103439,
0.27447734,
-3.08559729
],
[
-1.25769323,
-2.56520553,
2.62909193
],
[
-0.47759884,
0.692... | [
[
-6.05582607,
16.85025506,
-5.77788453
],
[
16.85025506,
14.21041755,
-7.18491217
],
[
-5.77788453,
-7.18491217,
5.77704275
]
] | true | null | null | null | null | null | 10.041505 | 3.644253 | null | CO_8314210892575637189157358 | 8314210892575637189157358721136940794382369370491840379218719635256482680135329452633854718953461467178539156344509980294680595294592972419078905021269943 | 5376959725278389325139356887022185471160434845380014240547489796959113877800040392159845169212988674047554242197512097102382516064226975294183086492926032 | [
[
14.068,
0,
0
],
[
0,
14.068,
0
],
[
0,
0,
22.298
]
] | [
[
4.928,
7.89700005,
3.77299998
],
[
7.46,
9.04099997,
3.96999992
],
[
8.57899995,
8.26600004,
3.78999998
],
[
6.61600005,
9.19199997,
2.95100005
],
[
8.93899993,
7.40999994,
2.53800006
],
[
8.59399996,
5.40599997,
3.8579999... | [
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
] | [
"Surfaces"
] | null | data/MD/0974/MD_1139729456563196560660974.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 2], "kpoints-density": [4.4788284, 4.4788284, 7.09901305]}, "hash": "11397294565631965606609744202833400630722562764484046494005775800912187072186861221121987303733746996248857444742693846840156945790472068217982691525137904", "id": "MD_11397294565631... |
PO_4970362272081112557949198 | 4970362272081112557949198721550290186916132520020727807241488114974573553414452581941026706620944389542015426854224708761240239631904604494366389969683360 | 2025-04-17T18:48:22 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,499.977691 | [
[
3.81652012,
10.84417369,
1.49340004
],
[
-0.69677625,
4.26458427,
0.98775015
],
[
-4.92607785,
2.78654102,
-1.215805
],
[
-3.46194417,
0.25152183,
2.713162
],
[
5.07340227,
-1.07458215,
3.94664912
],
[
-3.76064143,
3.84610819,... | [
[
248.96652347,
-0.31208104,
-0.55705877
],
[
-0.31208104,
167.12551701,
-0.22376609
],
[
-0.55705877,
-0.22376609,
209.68077223
]
] | true | null | null | null | null | null | 14.921378 | 6.49409 | null | CO_5334780269859275215531912 | 5334780269859275215531912661178039284232203869705193901369561453540906347180076176450501866233115212437590821482377706146771727653736877018208724647006006 | 11293771854186839099646148336436343644510289918645059386497871363698191601554351138120093526245208890570029500394340434181007966144198675288930622553778745 | [
[
10.71,
0,
0
],
[
0,
10.71,
0
],
[
0,
0,
10.71
]
] | [
[
6.30899004,
6.07197003,
6.37117005
],
[
0.08209997,
3.35045,
1.71789996
],
[
1.00949997,
4.26176004,
2.68782005
],
[
0.10329998,
1.64718001,
3.3051
],
[
0.70267999,
2.69643003,
4.34083004
],
[
9.09282995,
3.39026999,
3.491... | [
true,
true,
true
] | C217 | 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... | 217 | 1 | 3 | [
1,
1,
1
] | [
"Defects"
] | null | data/MD/4632/MD_1200197163460572371354632.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 2], "kpoints-density": [3.40974212, 3.40974212, 3.40974212]}, "hash": "12001971634605723713546320650266790514271554373927809434532082904675291394180240332030704185096112561929937918783268541582803108681672158290787029795941780", "id": "MD_120019716346... |
PO_4970490218285046626761983 | 4970490218285046626761983202145824389002753689889928212372243069163879106934631420214252604587764623377081092603398290675259751044670244092665169374245296 | 2025-04-16T17:17:21 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -241.495857 | [
[
-0.8526608,
-19.51428644,
-0.77322713
],
[
-2.23009968,
-10.72440247,
-0.70128882
],
[
-5.13260801,
-2.00951994,
0.91042629
],
[
1.11295605,
2.13676374,
-3.14882961
],
[
7.70868441,
0.84567991,
-2.82268916
],
[
-17.83020814,
2... | [] | null | null | null | null | null | null | 35.200916 | 12.549959 | null | CO_7975659845331354170224881 | 7975659845331354170224881922911430714421019711608340764463098144226567221261362423165451694842177290921942242815148440247061710831949389025203243987065760 | 2061746830534487944500987727620447562391587171044823547774538355952480480222112205810802383539919703018736520445295887367367230184216623617870833632420033 | [
[
10.9104,
0,
0
],
[
0,
10.8646,
0
],
[
0,
0,
9.3695
]
] | [
[
8.44411052,
4.43142893,
4.07443295
],
[
3.96888548,
3.76927426,
6.14166921
],
[
2.91899646,
3.74382589,
5.2812759
],
[
8.16350943,
3.46954515,
5.36648588
],
[
7.70111642,
4.49716715,
6.25279823
],
[
7.25157554,
6.77190963,
... | [
true,
true,
true
] | C38 | 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
] | 38 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes",
"G_A_P_-_2_0_Training_Dataset_Fullerenes__Fullerenes_220"
] | null | data/MD/0805/MD_7328203276051091925200805.json | data/MD/4852/MD_1022952296853973192744852.json | null | {"config_type": "Fullerenes", "hash": "10229522968539731927448523026622907210875320848519185673123310128196132890785003372046106189309840445891319782204724976041518914650333230009363636113410270", "id": "MD_1022952296853973192744852"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [5.69484241, 5.69484241, 7.67510347]}, "hash": "7328203276051091925200805238201427901163732146427854562640924119661094627270557880477196082075124680457547595355398286144642382201599948493480551169320690", "id": "MD_7328203276051... |
PO_4970686515608284334186052 | 4970686515608284334186052135167350506431408282220015469283398700247970047457918740013320177682752788883408116362912169618399792696268907418219633230322123 | 2025-04-16T21:43:16 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,120.548937 | [
[
-0.01817968,
1.98418281,
-4.13255769
],
[
0.18334074,
0.07688832,
0.87470185
],
[
-1.67748931,
-0.65114579,
0.21250633
],
[
-1.82923488,
-1.02533115,
-0.90124208
],
[
-0.06408136,
-0.01507705,
-2.84213119
],
[
0.04646635,
-0.5... | [
[
-5.52304632,
-13.513217,
3.58055305
],
[
-13.513217,
-2.94956489,
9.89542326
],
[
3.58055305,
9.89542326,
-271.42405236
]
] | true | null | null | null | null | null | 10.855775 | 3.619282 | null | CO_1056123066250521931876958 | 10561230662505219318769583031166323025806379280915379484038865843948510361105746968684669610988929330389474951029100733434358630299310067486995924149983241 | 1619301096235530205366770769544590161656402946677816641335758946148018828356373209618061967775983018159698845175157628150834758221246109258514250490575770 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
21.3
]
] | [
[
13.415,
10.46,
6.42399991
],
[
8.533,
13.123,
16.87800008
],
[
8.235,
13.297,
18.22200005
],
[
8.021,
12.1,
14.78300003
],
[
7.774,
12.182,
16.19899996
],
[
7.131,
11.133,
16.84299992
],
[
6.89,
11.273,
18.... | [
true,
true,
true
] | C160 | 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... | 160 | 1 | 3 | [
1,
1,
1
] | [
"Defects"
] | null | data/MD/7721/MD_8305215965127471715377721.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 5], "kpoints-density": [3.18369946, 3.18369946, 16.95319962]}, "hash": "8305215965127471715377721175329429716005366032780229635683092321162943140391026316611290393088873031511579836694948987521678682904655107978207744792031016", "id": "MD_830521596512... |
PO_4970110931533223862565054 | 4970110931533223862565054691620501329032995447744543697567990603473758292420069539354979202731602719380272964290088452512307871034287775258122897906558855 | 2025-04-16T20:35:09 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -1,367.527451 | [
[
1.32951283,
3.30929241,
-0.23065637
],
[
-2.52255972,
-0.81261548,
0.53848308
],
[
0.7529405,
-0.15152021,
0.06473268
],
[
3.82328446,
-0.17046803,
0.67803616
],
[
-0.10590553,
1.47415925,
0.23136552
],
[
-0.46100499,
-2.82503... | [
[
-29.52343723,
-2.37606411,
-18.62956325
],
[
-2.37606411,
-32.41958144,
4.26993364
],
[
-18.62956325,
4.26993364,
34.93346704
]
] | true | null | null | null | null | null | 7.073072 | 3.09436 | null | CO_1339706861356465420467849 | 13397068613564654204678493846023403839393263795139410792524325970873282292313438437409392972579413234747464847770397807476655980711445653097552170360933377 | 8928687571644043790703984881603040217451859594681122252489189319057255351032834680607053121886009290535873024292977451468944483715170731186443466105483004 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
21.3
]
] | [
[
13.494,
10.071,
5.92400009
],
[
10.681,
13.717,
17.33099996
],
[
10.657,
13.757,
18.74799993
],
[
9.595,
13.258,
15.17900004
],
[
9.43,
13.5,
16.57599995
],
[
8.281,
13.173,
17.3049999
],
[
8.443,
13.06,
18... | [
true,
true,
true
] | C179 | 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... | 179 | 1 | 3 | [
1,
1,
1
] | [
"Defects"
] | null | data/MD/7721/MD_8305215965127471715377721.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 5], "kpoints-density": [3.18369946, 3.18369946, 16.95319962]}, "hash": "8305215965127471715377721175329429716005366032780229635683092321162943140391026316611290393088873031511579836694948987521678682904655107978207744792031016", "id": "MD_830521596512... |
PO_4972864124450708603177303 | 4972864124450708603177303096744565381253648931890172835900532985687481195669997348944643513252259663769583846621434242986190336345630290129501596394996217 | 2025-04-16T16:31:02 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -756.251705 | [
[
-2.22035131,
1.08690691,
-1.06186193
],
[
0.02780095,
-0.43845906,
4.71897022
],
[
2.84603125,
0.44872604,
0.7533473
],
[
-3.67574231,
1.21285463,
0.70405059
],
[
3.47962473,
2.27183958,
5.15960922
],
[
3.7133257,
-3.23114561,... | [
[
52.98400228,
-0.80438581,
1.37784735
],
[
-0.80438581,
97.69297103,
24.2295751
],
[
1.37784735,
24.2295751,
87.6723193
]
] | true | null | null | null | null | null | 18.430541 | 5.42289 | null | CO_1209915029366468061050090 | 12099150293664680610500905223099284284135020133941988705447707286319807661271536360276880287541796247888556483817482945577306128330312821817229029231769701 | 12911646137805759035749834639518439677935299176777113132740015865626070775769714571045937069001872820163402249242072872742763829316972622110765795192805507 | [
[
10.099136,
0,
0
],
[
0,
10.099136,
0
],
[
0,
0,
10.099136
]
] | [
[
2.21523538,
7.66394144,
7.82176063
],
[
8.07757175,
4.20945117,
6.82060298
],
[
3.75504055,
2.43839599,
1.32138105
],
[
5.51213873,
3.03228578,
1.75537122
],
[
5.45451306,
4.88296255,
9.84295122
],
[
4.47638144,
3.90423509,
... | [
true,
true,
true
] | C125 | 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... | 125 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_576",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_688"
] | null | data/MD/2496/MD_1320592330252065381672496.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [4, 4, 4], "kpoints-density": [6.43052276, 6.43052276, 6.43052276]}, "hash": "13205923302520653816724966619859417384010659807069218464652241671696360584441217630529979612284422508823641587425272568399763369380822356616739896797092159", "id": "MD_132059233025... |
PO_4975178155845587435742108 | 4975178155845587435742108237157756071236906571031196041432128019713551927249368269913046923878098965306098610065046984725984143631386912282407145996735144 | 2025-04-16T16:03:20 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -269.867322 | [
[
3.54188567,
1.70406256,
-1.48285688
],
[
7.10451422,
6.17793416,
-4.03597747
],
[
-8.49058948,
-10.3194981,
-7.46454626
],
[
-1.19064888,
2.30450584,
6.75649286
],
[
6.64272056,
-0.14078644,
-2.64678802
],
[
2.3399622,
-0.5750... | [] | null | null | null | null | null | null | 53.804356 | 12.446023 | null | CO_9868961556414293702786094 | 986896155641429370278609412846329434972156546612835624987892775762129875257274019521275745033174590401254023199901149683977098050530577802868497787437414 | 7212884317855070841322731803305754162725671335944938973408670978779436420690231292870307518118304415370145127086023475947796725739472659816184877353811379 | [
[
11.7192,
0,
0
],
[
0,
10.2175,
0
],
[
0,
0,
9.8927
]
] | [
[
4.45496763,
7.7219779,
5.45309564
],
[
8.21703333,
5.57233545,
6.41934276
],
[
6.67040469,
2.93632937,
6.2745621
],
[
7.29579839,
3.81769081,
6.84599047
],
[
8.41585941,
4.28271652,
6.33691461
],
[
7.87312931,
6.9260323,
4... | [
true,
true,
true
] | C42 | 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
] | 42 | 1 | 3 | [
1,
1,
1
] | [
"Fullerenes"
] | null | data/MD/7342/MD_6224915831067454836667342.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [4.41817892, 2.55810252, 3.95813435]}, "hash": "6224915831067454836667342115889600163759492029014466209971312004487791305058377642376452401100775001118161164475279089846556091355854135830158379337469645", "id": "MD_6224915831067... |
PO_4971285744572961569271556 | 4971285744572961569271556111679751324790627674532577628885993895994106188279162969115689265283131737600955568303072814120746783949893619296208575018074040 | 2025-04-16T16:07:32 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -400.014271 | [
[
3.16548235,
-2.6363666,
-0.31662928
],
[
-1.66055148,
4.61537051,
1.5861284
],
[
-3.28447014,
-4.11169512,
-3.37970217
],
[
0.78837653,
0.35551461,
-0.61704398
],
[
3.98012773,
1.40099869,
1.41172034
],
[
-1.09711429,
3.436818... | [
[
84.87678592,
6.54937496,
-11.13221715
],
[
6.54937496,
50.21102584,
5.53168827
],
[
-11.13221715,
5.53168827,
71.96652116
]
] | true | null | null | null | null | null | 15.075247 | 4.90178 | null | CO_7351608658359600005594170 | 7351608658359600005594170497784064905199165680990740798462810811707508371093308774889826797046768540898833412040684565275633049083696416784719337695035972 | 8669317495392281686200521804523996489090866562385662160296773518606215233707999602276609713224267069836268452821324270328768382556656744554694615790837062 | [
[
7.649578,
0,
0
],
[
0,
7.649578,
0
],
[
0,
0,
7.649578
]
] | [
[
5.71668263,
4.33582671,
2.98811641
],
[
7.33433124,
0.03127912,
4.41921476
],
[
6.12654702,
6.92906425,
4.93346529
],
[
6.27129998,
0.17177892,
7.21256526
],
[
1.21565564,
1.28668962,
2.94254022
],
[
6.26119489,
4.10822116,
... | [
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
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_1751",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2089"
] | null | data/MD/2168/MD_1001496687813636865622168.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 1], "kpoints-density": [7.83826488, 7.78527654, 2.6280616]}, "hash": "10014966878136368656221680134808729246558466501845273841490110104599874241035251637013347365175549438619480586514206840940128232773991889847455972752017569", "id": "MD_1001496687813... |
PO_4978099317019788815862096 | 4978099317019788815862096385788831063313955695834376691943722447318640340106682593259085531623091593967436733416864436079661967530128037830086301776255123 | 2025-04-16T21:13:40 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -281.050087 | [
[
-0.23777332,
-3.8121146,
-0.58604784
],
[
-0.59568499,
0.2256188,
-0.39136821
],
[
-0.12444382,
1.10136745,
-0.57978491
],
[
-1.38982707,
-0.2349205,
-0.03541872
],
[
-1.39832666,
0.07068606,
0.98483468
],
[
-0.23189404,
-0.37... | [
[
-19.9999449,
5.45673543,
-0.25195502
],
[
5.45673543,
-31.25760518,
-1.91814354
],
[
-0.25195502,
-1.91814354,
28.45657872
]
] | true | null | null | null | null | null | 3.864221 | 1.877772 | null | CO_5451507021406985925600092 | 5451507021406985925600092942501036940557048597807601219885204753014326964414504984972177522328297791521629100223086164301099662522252933571449322976960508 | 1733551194146723966648948977993904415443214729094424354347439957654677110472653788324617101505917435963630946502407418980281317396575333415662193416472519 | [
[
21.7595718,
0,
0
],
[
0,
21.7595718,
0
],
[
0,
0,
2.42081048
]
] | [
[
5.09083547,
11.98288021,
1.94875079
],
[
16.76337958,
10.02652433,
0.79886833
],
[
16.07418518,
7.18036733,
0.75822706
],
[
14.64698532,
5.50865777,
1.95012821
],
[
13.40051305,
4.65098879,
1.90582796
],
[
15.1752679,
6.033538... | [
true,
true,
true
] | C36 | 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
] | 36 | 1 | 3 | [
1,
1,
1
] | [
"Nanotubes"
] | null | data/MD/6163/MD_9579655367329585325986163.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 8], "kpoints-density": [3.46379685, 3.46379685, 3.08285321]}, "hash": "9579655367329585325986163400684027240119550112830229174844139950571605367215940327633096793891159455401204186174237969611133617127016394702712860112497043", "id": "MD_9579655367329... |
PO_4978365550697611508006137 | 497836555069761150800613709884976457895361269616765779816654720007636799217195598251817268251351620117251899336788923572052384869710285974912653604449619 | 2025-04-16T21:04:14 | DS_on6fusdw5n8q_0 | 1 | VASP | DFT/optB88-vdW | -154.779712 | [
[
1.11779875,
1.0974492,
-0.44586912
],
[
0.02218893,
1.27365305,
0.70062439
],
[
-0.89059375,
0.66038348,
-0.71935793
],
[
0.80553294,
-0.21061384,
-0.05905236
],
[
-0.87266247,
-0.69745648,
0.27362195
],
[
1.16971776,
0.493454... | [
[
-7.97579149,
1.89558173,
1.14914628
],
[
1.89558173,
-11.55026565,
-2.42542368
],
[
1.14914628,
-2.42542368,
-28.11255128
]
] | true | null | null | null | null | null | 1.894022 | 1.287548 | null | CO_4831493949864084513398025 | 4831493949864084513398025227210420024576617934758954621501642164819559795801520751489030942705415466453214338873151456998540131370947892752896622530545401 | 3589545382919132557422621018157510991054009304651867437023946724459684590104140880421202215147125791345638972538741947537052416666790713313583191915104731 | [
[
17.11518205,
0,
0
],
[
0,
17.11518205,
0
],
[
0,
0,
2.52413529
]
] | [
[
5.07428299,
9.21524771,
1.91133941
],
[
6.24410448,
5.8908283,
0.59029107
],
[
8.90075231,
4.92074132,
0.6218705
],
[
6.81527747,
5.47321957,
1.85880592
],
[
8.19146596,
5.01344964,
1.8711528
],
[
10.25203153,
5.33138914,
... | [
true,
true,
true
] | C20 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | 1 | 3 | [
1,
1,
1
] | [
"Nanotubes"
] | null | data/MD/5828/MD_7150014507825092137065828.json | data/MD/8554/MD_9550427363392212980738554.json | null | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [3, 3, 3], "kpoints-density": [1.29761223, 2.02492837, 7.98748806]}, "hash": "71500145078250921370658286636614892954316335560541212504833602438426057847346899822937901192337239658503537555816152498752626088461155294359942814568672", "id": "MD_715001450782509... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.