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_7785691778925735333330911 | 7785691778925735333330911066297662584390945348940488383961303070194459564530007264791977640091772625399697832966802176347701346861039584965248982996730749 | 2025-04-16T15:42:34 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -516.385294 | [
[
0.326052,
-0.577579,
0.545031
],
[
1.962023,
0.026104,
-0.622503
],
[
-0.587675,
-0.696941,
-0.804352
],
[
0.219123,
-0.572967,
-0.724504
],
[
-0.354354,
-0.599258,
-0.21552
],
[
0.06982,
-0.032526,
-0.802729
],
[
... | [
[
0.020861,
0.003782,
0.001215
],
[
0.003782,
0.03941,
0.001939
],
[
0.001215,
0.001939,
0.030663
]
] | true | null | null | null | null | null | 4.257171 | 1.153485 | null | CO_3168777699747999426724548 | 316877769974799942672454857406447440272476050816164528400735461760349764909410490915834847366448401757648494287157915340221591209279340245622365640727533 | 6771763580009638400565161559734342023147151975808053419736716215460204488275899834574702941606097371837874569271584156916621780349485757956551704244894589 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
-0.0062433,
0.12505559,
6.42106735
],
[
-0.11000625,
1.39329622,
8.99255541
],
[
1.39891185,
0.80230694,
10.99192265
],
[
1.23629442,
2.26172054,
6.7277135
],
[
1.23751659,
3.71156698,
9.06742185
],
[
0.07025443,
2.82070271,
... | [
true,
true,
true
] | C4Cu144 | CCu36 | A36B | [
"C",
"Cu"
] | [
0.02702702702702703,
0.972972972972973
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 148 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_30",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_124",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_124"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_1328529567650876594310498 | 13285295676508765943104985294421422038191374690286885003567804775228022443365012319238259535889562691633309511469979623481244060488742462643337409591913586 | 2025-04-16T20:13:01 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -526.234362 | [
[
-0.446667,
0.650158,
0.187894
],
[
-1.755513,
0.351759,
-1.151288
],
[
0.488092,
1.199724,
0.700876
],
[
-0.912173,
-0.734023,
0.919296
],
[
-0.051321,
-0.542852,
0.251414
],
[
0.902049,
-0.479242,
-0.04969
],
[
0.... | [
[
0.019888,
0.004009,
0.005251
],
[
0.004009,
0.03958,
0.004395
],
[
0.005251,
0.004395,
0.022956
]
] | true | null | null | null | null | null | 2.694982 | 1.12686 | null | CO_7257190675870123015692528 | 725719067587012301569252875650836258643179657669989680989477559366000132855645554577905316379207265675399076725591024607284550976323161234401819458649783 | 5259844800127942480677780062021729968404567435011683322597531300759429402312396864584586443299457633660611785953586225101916362740428463840590742824559307 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.11964427,
-0.02543717,
6.52233368
],
[
0.21369886,
1.46274584,
8.91701325
],
[
1.17871844,
0.50521108,
11.04198622
],
[
1.36384438,
2.33520408,
6.77704935
],
[
1.37350388,
3.6485238,
8.93006172
],
[
-0.02266243,
2.78820408,
... | [
true,
true,
true
] | C5Cu144 | C5Cu144 | A144B5 | [
"C",
"Cu"
] | [
0.03355704697986577,
0.9664429530201343
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 149 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_75",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_303",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_303"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_1328944430371470140608131 | 13289444303714701406081314275479166440629744896023237669946730269921533435389719591335855387678721995485054827464962569632841881444795928960901005984886652 | 2025-04-16T20:03:41 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -497.596885 | [
[
0.934798,
-0.860453,
0.877879
],
[
-0.613169,
-0.903757,
1.073738
],
[
0.285881,
-0.060216,
-0.605743
],
[
-0.04966,
0.159532,
0.996915
],
[
0.364129,
0.583957,
0.195589
],
[
0.546326,
0.286812,
0.327892
],
[
0.180... | [
[
0.03008,
-0.0007,
0.000013
],
[
-0.0007,
0.0317,
0.005709
],
[
0.000013,
0.005709,
0.014248
]
] | true | null | null | null | null | null | 2.299811 | 1.072124 | null | CO_1201656020473145292596186 | 12016560204731452925961864726365830001437984916701849394804024226372748005431709907116578297762909401963267264876087093590544168420378207920347487247614927 | 6723004123617195168902176702661612532969425664852615698390730544221680782410178647920195091716195845882528652166933588701902973262281516939807581012210725 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
-0.02422621,
0.17006149,
6.69628935
],
[
0.17665867,
1.52868249,
8.95551755
],
[
1.26873944,
0.7044558,
11.06638504
],
[
1.2431236,
2.20664854,
6.67807344
],
[
1.2987776,
3.66580022,
8.88433955
],
[
0.0059774,
2.82287992,
... | [
true,
true,
true
] | C2Cu144 | CCu72 | A72B | [
"C",
"Cu"
] | [
0.0136986301369863,
0.9863013698630136
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 146 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_8",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_32",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_32"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_1330032071144388347464223 | 1330032071144388347464223378622132111158139625611226732867467499936002336579687829481285885523600787930581386615380357530461895927054916885133491552780892 | 2025-04-16T17:50:49 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -643.525251 | [
[
0.249952,
0.086208,
-1.091266
],
[
-0.654022,
-0.046186,
0.52741
],
[
0.089787,
0.477741,
1.117271
],
[
-1.355404,
0.090324,
-1.29209
],
[
0.191595,
-0.745155,
-0.341544
],
[
-0.714539,
-0.33424,
0.33265
],
[
-0.43... | [
[
0.026125,
-0.008794,
0.002348
],
[
-0.008794,
0.036187,
-0.000609
],
[
0.002348,
-0.000609,
0.051757
]
] | true | null | null | null | null | null | 4.433976 | 1.264546 | null | CO_1329862277952522508067410 | 13298622779525225080674109907502619890641286373740642045693468546384755430442864022391135715350498392671354432199898520898823087146478042443674540153516255 | 8424645698479890523498843851183449231428672856574287934564117312843248255592293308756381266768466794987381129307221422068158197525055178715528129049550852 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.0179039,
0.02306361,
6.7284876
],
[
0.03260921,
1.54089394,
8.87247289
],
[
1.17629219,
0.65527164,
10.93005618
],
[
1.34998138,
2.23639975,
7.01093135
],
[
1.31348211,
3.85204764,
9.15672775
],
[
0.15586619,
2.86818778,
... | [
true,
true,
true
] | C18Cu144 | CCu8 | A8B | [
"C",
"Cu"
] | [
0.1111111111111111,
0.8888888888888888
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 162 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_116",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_477",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_477"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_1327425620751179917204600 | 13274256207511799172046001735432074449388162914170156826825629570173582516178343060614433888950581828659144379853905328030186812114931856060342318766065301 | 2025-04-16T21:43:25 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -542.324776 | [
[
-0.780379,
-0.224791,
-0.909998
],
[
-0.160794,
0.053343,
0.802319
],
[
1.028236,
-0.959084,
0.816193
],
[
-0.966236,
0.820512,
0.382066
],
[
0.016353,
0.424956,
1.315847
],
[
-0.356301,
0.308224,
-1.010588
],
[
0.... | [
[
0.061534,
-0.004209,
0.002703
],
[
-0.004209,
0.057639,
-0.000115
],
[
0.002703,
-0.000115,
0.077371
]
] | true | null | null | null | null | null | 2.426085 | 1.212885 | null | CO_8848062876268358947279407 | 8848062876268358947279407671556955791112199025090478065797837588665042640600760126489798258644215895727990324156365907272538755097055608673221812947504132 | 4955553497025190454346713852052340015320745827028815724980388138009130793828081410487085580442795297699694365024066995448857835980645353668530991769459386 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.13437089,
0.01146943,
6.89829765
],
[
0.02577789,
1.49421355,
8.87343809
],
[
1.20491622,
0.7391543,
10.950945
],
[
1.40808117,
2.07515304,
6.87881786
],
[
1.29138173,
3.58091432,
8.86929839
],
[
0.032483,
2.86792297,
11... | [
true,
true,
true
] | C7Cu144 | C7Cu144 | A144B7 | [
"C",
"Cu"
] | [
0.046357615894039736,
0.9536423841059603
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 151 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_109",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_445",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_445"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_1328252696971007819201685 | 13282526969710078192016852335309792743166324150099154915640256972260905893814577531751540308445915583310763926820315949965703483154932018820991194734592298 | 2025-04-16T17:26:50 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -814.997137 | [
[
-0.88915,
-0.140199,
1.133561
],
[
0.139018,
-0.559231,
0.023494
],
[
3.719058,
2.732659,
1.287283
],
[
-1.682737,
1.207169,
0.881886
],
[
-1.608748,
0.704768,
-0.760067
],
[
0.769152,
4.259223,
1.702877
],
[
0.076... | [
[
-0.009324,
-0.000486,
-0.012874
],
[
-0.000486,
0.021419,
0.01618
],
[
-0.012874,
0.01618,
0.059739
]
] | true | null | null | null | null | null | 12.576997 | 2.799851 | null | CO_1082880141749174857139429 | 10828801417491748571394290850415951249350924395104272244094942484250273638212549142502844395537727254838694338514868728866439699743912244445068989748703459 | 11649498800732063133966296322527777677961118519198437547452930602741262445486009382831013827736282951402286358812532333168165945211715525898870683410304866 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
12.02154334,
14.4072754,
-3.9374763
],
[
13.21828882,
15.78355031,
-1.85080866
],
[
14.10083132,
16.20116652,
0.08720108
],
[
7.43569196,
16.23079438,
1.10899456
],
[
7.31265036,
16.03270638,
-1.88920494
],
[
12.522775,
16.598... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_155",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_109",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1296"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_1328213291472332438704337 | 13282132914723324387043372771127767001114278093849152955012558528051777011277738910921044097870225396088453633258033566131025069401256499317138760519178632 | 2025-04-16T16:24:37 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -508.987697 | [
[
0.438202,
0.509892,
0.648515
],
[
1.165086,
-0.668689,
0.619099
],
[
-0.923402,
0.577379,
-0.220337
],
[
-0.439742,
-0.048087,
-0.749614
],
[
-0.23781,
0.153502,
0.239159
],
[
-0.107282,
0.263176,
0.706622
],
[
-0.... | [
[
0.051158,
-0.0047,
0.003398
],
[
-0.0047,
0.037901,
-0.000029
],
[
0.003398,
-0.000029,
0.034972
]
] | true | null | null | null | null | null | 2.469984 | 1.102719 | null | CO_5447156399869503467996843 | 5447156399869503467996843164889692142994799081121494947656686352423187779779550617882778152833325236141115246357006067970947354772505496191298263206040099 | 12411938398600395461685867092686937476701314506320208328131764755794980363944059613887109601302620566662793729151984438801585644755905349753915285401379275 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.15540371,
-0.0264035,
6.76204391
],
[
-0.03610715,
1.58658986,
8.87280798
],
[
1.32669547,
0.59429598,
10.97470046
],
[
1.42254789,
2.1844457,
6.90978721
],
[
1.40740923,
3.54965257,
9.04873292
],
[
0.04947901,
2.70785403,
... | [
true,
true,
true
] | C3Cu144 | CCu48 | A48B | [
"C",
"Cu"
] | [
0.02040816326530612,
0.9795918367346939
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 147 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_21",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_83",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_83"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_7912201624632804022766928 | 7912201624632804022766928953967419435731582454874577494847256454385821020487325170075341004175364380548209733483458614089056728096110268632117232703218361 | 2025-04-16T16:28:13 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -523.953988 | [
[
0.59155,
0.090665,
0.326978
],
[
-0.787949,
-0.362612,
0.087587
],
[
1.681535,
-0.752435,
0.433131
],
[
-1.205636,
0.492115,
-0.669469
],
[
1.123273,
0.48126,
-1.407815
],
[
-0.198367,
-0.412708,
0.853583
],
[
0.75... | [
[
0.029394,
-0.005163,
0.004145
],
[
-0.005163,
0.043756,
-0.001188
],
[
0.004145,
-0.001188,
0.030253
]
] | true | null | null | null | null | null | 4.62413 | 1.160296 | null | CO_8282116898819693006700583 | 8282116898819693006700583077417504157937903959829253809319509925961103306579416372024200843655846952722217080551078208461760242238963732927130775348783529 | 10102418273472268092676343121424624738989514696346745616180574192822138840563887300990125202606761825980715014999126668437406377858547418448536805549854764 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.00887094,
-0.02122219,
6.69478743
],
[
0.10130216,
1.37375715,
8.79386478
],
[
1.01412381,
0.77038532,
11.01161243
],
[
1.36140228,
2.03479165,
6.85221993
],
[
1.20240778,
3.49483374,
8.9995486
],
[
0.16354948,
2.8940703,
... | [
true,
true,
true
] | C5Cu144 | C5Cu144 | A144B5 | [
"C",
"Cu"
] | [
0.03355704697986577,
0.9664429530201343
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 149 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_70",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_281",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_281"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_1389584628053344860916547 | 1389584628053344860916547236539760225883002628180259096984579314460420478569442549149662728319012557878997409480993571770819666125268584266904294219875503 | 2025-04-16T19:49:39 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -836.676263 | [
[
-0.5836,
-0.112782,
0.954609
],
[
-0.910331,
-1.680556,
2.816876
],
[
1.868,
0.77897,
1.608895
],
[
2.980226,
4.558889,
-0.599969
],
[
-1.533446,
-0.8164,
1.390314
],
[
-1.829403,
-0.468259,
-1.539886
],
[
2.16778,... | [
[
-0.007367,
0.014915,
0.007829
],
[
0.014915,
-0.007251,
0.017528
],
[
0.007829,
0.017528,
0.009888
]
] | true | null | null | null | null | null | 11.3794 | 2.639209 | null | CO_1150352383603887703519828 | 11503523836038877035198287942656005129270676925410650918899112581945583101296208025741733005040587256466254452354955628762347488545622604968241944670733722 | 11020021313897732537819039983997201268449099250647791963515767512412485736801708696570927082598614196469538969148742658263278586007803433803046346875848919 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
12.77343804,
15.09746592,
-2.99058093
],
[
12.66599641,
16.29267259,
-1.09258513
],
[
14.36896135,
16.836999,
0.46584294
],
[
7.4327692,
16.21836037,
0.82704577
],
[
7.12500698,
15.61665345,
-2.13219282
],
[
12.01423307,
16.97... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_161",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_135",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1322"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8023042227170349542422915 | 8023042227170349542422915162043093686015050870279893950700025648746925384621458018965152417108914661834050131300109022752648997499549691737066388557943023 | 2025-04-16T17:56:50 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -486.954841 | [
[
1.007883,
-0.301825,
0.696234
],
[
0.033319,
-0.510357,
-0.866015
],
[
-0.518007,
-0.112037,
0.413167
],
[
-0.640231,
0.046695,
-0.758926
],
[
-0.646096,
0.460706,
0.079263
],
[
0.117178,
-0.373049,
0.384218
],
[
0... | [
[
0.049249,
-0.002402,
0.001957
],
[
-0.002402,
0.038645,
-0.001229
],
[
0.001957,
-0.001229,
0.033357
]
] | true | null | null | null | null | null | 3.454932 | 1.036133 | null | CO_1210586425029244948544565 | 12105864250292449485445657124773105778956350684498605479334797726551377048006080588426952370380197030288232861575468422785717173659022810910856453357069254 | 10877736798916097900081566832971964386332665663649005749027497671007434913012708129291065549818742534792961997425529548256075578557943846974658401485082341 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.06903555,
0.04705382,
6.87237035
],
[
0.00088288,
1.53666603,
8.91170825
],
[
1.24732401,
0.6563087,
10.96432397
],
[
1.44412531,
2.14081151,
6.90624922
],
[
1.32542646,
3.54666421,
8.92892038
],
[
0.06790621,
2.81697922,
... | [
true,
true,
true
] | CCu144 | CCu144 | A144B | [
"C",
"Cu"
] | [
0.006896551724137931,
0.993103448275862
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 145 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_61",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_249",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_249"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8014808430757631173580328 | 8014808430757631173580328335950751538074897609352091548059576462383737979662152988061887861632848082829083720849401650903421201765227492733910053649824336 | 2025-04-16T21:43:25 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -488.63342 | [
[
-0.188874,
0.509676,
-0.489267
],
[
0.974145,
-0.771124,
1.051064
],
[
-1.295265,
0.316764,
-0.851252
],
[
0.4063,
0.059594,
-0.652858
],
[
0.243898,
-0.129692,
-0.309231
],
[
-0.173194,
0.489954,
-0.163779
],
[
0.... | [
[
0.05481,
-0.007468,
0.00179
],
[
-0.007468,
0.034147,
0.000321
],
[
0.00179,
0.000321,
0.037386
]
] | true | null | null | null | null | null | 4.995954 | 1.151671 | null | CO_9818486476194879166788404 | 9818486476194879166788404083115350272320227053558887782424162029161276204007533008660494877874629664877498280171301119981559336990215744201779533011466070 | 3322672435393309891802553411047427348807203427484492307447670316796381800021632410451945724401667199175852788518951525993967265180663338142365031392912772 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.18224597,
-0.0396608,
6.74050919
],
[
-0.04251659,
1.57964942,
8.85067914
],
[
1.346799,
0.57541197,
10.99765974
],
[
1.39529747,
2.1910117,
6.90886248
],
[
1.39401234,
3.55748181,
9.06223112
],
[
0.05023032,
2.6883239,
... | [
true,
true,
true
] | CCu144 | CCu144 | A144B | [
"C",
"Cu"
] | [
0.006896551724137931,
0.993103448275862
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 145 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_58",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_237",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_237"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_1439559311834437694062772 | 1439559311834437694062772383569633865074275954244223484328835595794108103582549076220879916450262182969532110574527779887443932673302656154958475052441822 | 2025-04-17T17:45:49 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -496.6968 | [
[
0.434044,
0.976755,
0.752364
],
[
-0.381425,
-0.591373,
1.161234
],
[
-0.464609,
-0.195272,
0.375203
],
[
0.443748,
0.274772,
-0.024929
],
[
0.273367,
0.711547,
0.377816
],
[
-0.859941,
-0.115162,
0.321273
],
[
-0.... | [
[
0.027001,
-0.002712,
-0.000546
],
[
-0.002712,
0.025022,
-0.000351
],
[
-0.000546,
-0.000351,
0.024209
]
] | true | null | null | null | null | null | 2.522011 | 1.083934 | null | CO_1251697044704517268489563 | 12516970447045172684895630841843234362403992666580707365183204265979580189336772859513180973414939434444964608777082694517241543847131370381766843733120910 | 3181665487829116721110478671032958764118786634541291429257975931140492063464170065476838776691830273487228968744395984196140873561977295060771602308498796 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.09673714,
-0.08702857,
6.86697579
],
[
0.19057956,
1.49943993,
8.87046004
],
[
1.41749044,
0.73694088,
11.31783487
],
[
1.2772267,
2.05588076,
6.79581805
],
[
1.33115005,
3.54528959,
8.96793954
],
[
0.19341523,
2.94635422,
... | [
true,
true,
true
] | C2Cu144 | CCu72 | A72B | [
"C",
"Cu"
] | [
0.0136986301369863,
0.9863013698630136
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 146 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_0",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_1",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_1"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_1447914209814940216098944 | 1447914209814940216098944401904449499025347890200516377234028924855147745623458988332724476508734855140453972934362186486656699457928920733794962498466390 | 2025-04-16T21:31:28 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -486.010406 | [
[
-1.046723,
0.31332,
-0.548833
],
[
-0.038201,
-1.359448,
0.863751
],
[
-0.322393,
0.516277,
-1.049639
],
[
0.695393,
0.543761,
-0.676644
],
[
-0.240249,
0.182864,
-1.10761
],
[
0.698681,
0.478609,
-0.063293
],
[
0.... | [
[
0.054387,
0.000271,
-0.00385
],
[
0.000271,
0.045068,
0.001845
],
[
-0.00385,
0.001845,
0.048615
]
] | true | null | null | null | null | null | 3.19139 | 1.217762 | null | CO_5895573654271851037341991 | 5895573654271851037341991903572910679344272688088397419273226086156858284472990778951449464121356248153670351259057789705633121494543546688003342295924494 | 3013238644736536478636534550933091262992319023454168976917671214297455952465969784543836231566710733464206493996515230262500836983864136405734322364219909 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.13683591,
-0.15078837,
6.99472251
],
[
0.17750339,
1.48290277,
9.13828846
],
[
1.42674618,
0.67538428,
11.1856753
],
[
1.14007549,
2.06190145,
7.04187199
],
[
1.42845079,
3.55427497,
8.9073271
],
[
0.16934065,
2.86054965,
... | [
true,
true,
true
] | CCu144 | CCu144 | A144B | [
"C",
"Cu"
] | [
0.006896551724137931,
0.993103448275862
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 145 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_54",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_222",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_222"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8048749933900787923561910 | 8048749933900787923561910424749117373997616611824142740578969542443892192032996631956016438802208960345687280962463300749221944171384292927813812402053018 | 2025-04-16T16:24:43 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -507.747693 | [
[
0.087146,
0.404924,
-0.138618
],
[
-0.687775,
0.138838,
0.215041
],
[
0.221422,
0.745422,
-0.596787
],
[
-0.743768,
-1.47133,
-0.854767
],
[
-0.115084,
-0.605807,
0.743366
],
[
0.077104,
-0.221063,
0.447029
],
[
1.... | [
[
0.032489,
0.000151,
0.004443
],
[
0.000151,
0.029204,
0.002591
],
[
0.004443,
0.002591,
0.02665
]
] | true | null | null | null | null | null | 2.740805 | 1.047941 | null | CO_9043007344300226474901932 | 9043007344300226474901932810318090608096813407391716128298660011499279993889211791681776287816725731322418397043664580460937752482837462241781014805248700 | 7558804003237851983511386865329988974600619935145334337014377930975666299227975909891807309414652295252682680318589953339687550344535201781437568469670105 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.15381981,
-0.0436874,
6.62268915
],
[
0.16400672,
1.48008949,
8.88013536
],
[
1.21851695,
0.54147555,
11.15919469
],
[
1.35423627,
2.36314398,
6.82298655
],
[
1.39333121,
3.6622333,
8.93416473
],
[
0.00267269,
2.77563763,
... | [
true,
true,
true
] | C3Cu144 | CCu48 | A48B | [
"C",
"Cu"
] | [
0.02040816326530612,
0.9795918367346939
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 147 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_19",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_78",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_78"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_1476630906918959424672829 | 1476630906918959424672829676193749619445314516128547581786419747869506975693133650284258081340671808280588808857671810902909367666770562362931330784958891 | 2025-04-16T21:28:46 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -645.364999 | [
[
0.096725,
0.160585,
-0.116925
],
[
-0.66454,
0.725243,
0.203762
],
[
-0.041225,
0.639541,
0.372896
],
[
-0.43409,
-1.375098,
-0.807178
],
[
-0.461943,
-0.337229,
0.7498
],
[
-0.09149,
-0.051877,
-0.329963
],
[
0.17... | [
[
0.024379,
-0.000819,
0.00087
],
[
-0.000819,
0.052986,
0.004894
],
[
0.00087,
0.004894,
0.042069
]
] | true | null | null | null | null | null | 3.981122 | 1.113807 | null | CO_1162163771329677309172944 | 11621637713296773091729448809897299417911323886445165950226185294397753651200794207630531609540459003263696819142741768013700307550821552619482212013944593 | 11831157053741002207003647869046869364130540861348532225752626885041089693603832227613696074627274346522596584539904898400286407407067020485712654927339729 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.16648288,
-0.07131631,
6.55385303
],
[
0.14264387,
1.49559901,
8.87764248
],
[
1.16419024,
0.52581363,
11.05028352
],
[
1.3549754,
2.38476642,
6.83364235
],
[
1.40385095,
3.68679646,
8.93484729
],
[
-0.0497925,
2.73664762,
... | [
true,
true,
true
] | C18Cu144 | CCu8 | A8B | [
"C",
"Cu"
] | [
0.1111111111111111,
0.8888888888888888
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 162 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_123",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_502",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_502"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8059117270887525435498537 | 8059117270887525435498537129117742605271876400167829463351579434041433817614584623692983337397760040372698066109092462083257145377262746483825345601045246 | 2025-04-16T15:14:03 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -534.672319 | [
[
-1.132177,
-0.278455,
-0.467773
],
[
0.397651,
-0.487079,
-0.377869
],
[
0.589813,
0.3899,
-0.839192
],
[
0.776143,
0.156444,
-0.456541
],
[
0.331063,
0.838987,
0.238206
],
[
1.027592,
-0.124574,
0.166722
],
[
0.96... | [
[
0.025001,
0.002153,
-0.00153
],
[
0.002153,
0.045899,
0.002312
],
[
-0.00153,
0.002312,
0.035817
]
] | true | null | null | null | null | null | 3.715937 | 1.163538 | null | CO_8513670388093011953390983 | 8513670388093011953390983218245333135992805265124518153700848819516671143251446281573612750957710222105129583165083725470898757274607448116871293118004659 | 7322437462475312184287251498997332624708496446266915535802173890731005120523545760987717739796505094844927878157397183541516641070326583964324267620520503 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.12583952,
-0.06661454,
6.80682598
],
[
0.16262091,
1.42266488,
9.41669647
],
[
1.41190419,
0.70684625,
11.35557823
],
[
1.18560988,
2.09881853,
6.82976706
],
[
1.3068901,
3.50684639,
9.05993617
],
[
0.00575804,
3.00831638,
... | [
true,
true,
true
] | C6Cu144 | CCu24 | A24B | [
"C",
"Cu"
] | [
0.04,
0.96
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 150 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_42",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_169",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_169"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_1464032740429182548437946 | 1464032740429182548437946819466485669191669476384177525929130577920883590548098002722893046925719092285977110912499338236774196118989928257889289819896418 | 2025-04-16T15:45:08 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -647.441753 | [
[
-0.765051,
0.226831,
-0.410399
],
[
0.003613,
0.188645,
0.185019
],
[
0.501228,
-0.453509,
-0.036154
],
[
-1.012311,
0.773869,
-0.182512
],
[
0.027221,
0.539268,
-0.319807
],
[
0.597864,
0.381016,
-0.035609
],
[
0.... | [
[
0.053707,
0.000579,
-0.002331
],
[
0.000579,
0.050047,
0.002123
],
[
-0.002331,
0.002123,
0.080743
]
] | true | null | null | null | null | null | 3.31457 | 0.973953 | null | CO_5465845190913608145870633 | 5465845190913608145870633875031682801699482587267140740110298421905841899120119967483829844462473526520250795156232061100727277608042417082013066484256389 | 10922365482370233407061598448934922506116422828014567444902357202162580182501956734023602738334262833957506735078211657389594146902295346389843919488866637 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.10013581,
-0.03154438,
6.89005034
],
[
0.0659864,
1.44824016,
8.88482096
],
[
1.20040503,
0.72344028,
10.97185579
],
[
1.33977979,
2.08362105,
6.88955352
],
[
1.30120072,
3.5695014,
8.89738821
],
[
-0.01488183,
2.84481134,
... | [
true,
true,
true
] | C18Cu144 | CCu8 | A8B | [
"C",
"Cu"
] | [
0.1111111111111111,
0.8888888888888888
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 162 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_127",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_517",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_517"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8267401943239558829182624 | 8267401943239558829182624668299768254220967032572876770972470887735426944804126307270722742478995772806793789970506326073129857208463644542674334721484139 | 2025-04-16T18:04:40 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -916.089028 | [
[
-0.540709,
-0.030729,
-3.794371
],
[
0.119366,
-0.562652,
-0.65525
],
[
0.960753,
0.62566,
2.262724
],
[
-1.29385,
1.519041,
-1.333089
],
[
-0.004547,
1.474326,
-1.722291
],
[
0.465406,
1.262781,
1.441171
],
[
0.87... | [
[
0.388051,
0.019202,
-0.018583
],
[
0.019202,
0.355224,
-0.019245
],
[
-0.018583,
-0.019245,
0.374293
]
] | true | null | null | null | null | null | 9.027058 | 2.957927 | null | CO_1059048900381423917776856 | 1059048900381423917776856401895465883511617265151335999103473517706426795126715608752683094351869668841679830560131827877137390170727845245239586491435952 | 6843225797247280459966326815374089111704461803616811220638353685417247373690701638022540384125643678316506946733276701141905216530412616466418905676568922 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
14.22599316,
15.67396623,
0.99897622
],
[
11.74196398,
15.25739753,
0.50380391
],
[
13.85763425,
16.98509616,
2.75230617
],
[
9.47555204,
15.12301893,
0.9097882
],
[
6.52230645,
15.18543984,
0.6824078
],
[
11.59562452,
16.5625... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_188",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_246",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1433"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_1676827325844797304719539 | 1676827325844797304719539651640181927295980847809917377501095317741307739013753540534157491218328281612052983857192959184644367721360331363875676043676507 | 2025-04-16T20:28:32 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -522.166632 | [
[
0.253689,
-0.076293,
0.510902
],
[
-0.204784,
0.135382,
-0.430207
],
[
1.095238,
-0.075129,
0.89228
],
[
-0.243528,
0.068821,
0.056109
],
[
-0.118497,
-0.214937,
-0.866867
],
[
-0.068756,
0.441021,
-0.60759
],
[
0.... | [
[
0.03767,
-0.002718,
-0.001597
],
[
-0.002718,
0.026926,
0.000469
],
[
-0.001597,
0.000469,
0.0348
]
] | true | null | null | null | null | null | 3.136316 | 1.170337 | null | CO_1040165493848330424232461 | 1040165493848330424232461742189483675284750047909657792922098109650427449451281077362155408274080645432412158570677441712783265611517793018760270356707791 | 12024148811059302404633929503106026019271008836728941932056011129136886306995226237364256520158411059905318985924496729863413236581502611222194430994472418 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.17023553,
-0.0825652,
6.76324682
],
[
0.13129606,
1.29454172,
8.93479125
],
[
1.18204595,
0.62770863,
11.03523414
],
[
1.24105649,
2.09893182,
6.71192777
],
[
1.37817024,
3.55990077,
8.82184276
],
[
0.00842895,
2.79632879,
... | [
true,
true,
true
] | C5Cu144 | C5Cu144 | A144B5 | [
"C",
"Cu"
] | [
0.03355704697986577,
0.9664429530201343
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 149 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_66",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_268",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_268"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_1695231436362957591673445 | 1695231436362957591673445728531955223101951839788082850519155525017875831854508153753577155343599388479391560624079121692604943300444451818876890755656226 | 2025-04-16T16:30:05 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -539.816155 | [
[
0.864118,
0.041042,
0.834513
],
[
0.199652,
0.375856,
1.01298
],
[
-0.084269,
-0.423747,
0.44736
],
[
-0.085809,
-0.285814,
-0.885731
],
[
0.006495,
-1.020095,
0.981842
],
[
-0.864268,
0.04476,
-0.931719
],
[
-0.44... | [
[
0.044564,
-0.001355,
-0.000538
],
[
-0.001355,
0.047412,
-0.003215
],
[
-0.000538,
-0.003215,
0.042764
]
] | true | null | null | null | null | null | 2.491348 | 1.157951 | null | CO_9466286541012555701700142 | 9466286541012555701700142799262690508268535284366552676774340345992400000799179175775093742187191560509140884828214189009838902624076222848170190956638060 | 4694443922204919788937193750922886490988076194420308801668862318366133529784775606317233455377533506298981799507109821828929412280662085702757540216975695 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.00697396,
-0.06893472,
6.58750768
],
[
0.14354638,
1.39607559,
8.95227034
],
[
1.33786748,
0.86044159,
11.1137281
],
[
1.3113621,
2.10724592,
6.91951769
],
[
1.26189096,
3.73896388,
8.96258197
],
[
0.23200247,
2.92321988,
... | [
true,
true,
true
] | C7Cu144 | C7Cu144 | A144B7 | [
"C",
"Cu"
] | [
0.046357615894039736,
0.9536423841059603
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 151 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_101",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_410",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_410"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8340433368917732614230816 | 8340433368917732614230816242484655441285438708082567226008412152455045371117744041164168512054305146203452923225259436000855261549728349026729919561408627 | 2025-04-16T18:22:53 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -487.552582 | [
[
0.596371,
-0.09858,
-0.338638
],
[
0.025559,
-0.198638,
0.62359
],
[
-1.771775,
-0.588361,
0.095398
],
[
0.307383,
-0.262662,
-0.901618
],
[
-0.625876,
0.376271,
0.440315
],
[
-0.084549,
0.138472,
-1.271422
],
[
-0... | [
[
0.039044,
-0.00137,
0.002189
],
[
-0.00137,
0.034217,
-0.001228
],
[
0.002189,
-0.001228,
0.031605
]
] | true | null | null | null | null | null | 2.625037 | 1.13523 | null | CO_9439831378632876671539748 | 9439831378632876671539748669286542857163788426922158878816417948351986214532227668754680057499331936376594966368046585332395823900663193117317107268788068 | 7329240347646780775416223903284089354990367019759598522436093012539799949731553281369371721220336737700802435560832610563821570961087431414260224241596896 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.15401819,
-0.04252257,
6.74335013
],
[
0.11338098,
1.43201048,
8.87395953
],
[
1.52513159,
0.70476419,
10.91069798
],
[
1.4514187,
2.10722133,
6.73243497
],
[
1.5087493,
3.48698055,
8.73851457
],
[
0.02945661,
2.67158322,
... | [
true,
true,
true
] | CCu144 | CCu144 | A144B | [
"C",
"Cu"
] | [
0.006896551724137931,
0.993103448275862
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 145 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_52",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_214",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_214"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_1749666469280336942722973 | 1749666469280336942722973329102412241821214457111117806277309867199877163780453040614105065807350708217836925081522719984006473062088430802152265573691709 | 2025-04-16T17:47:42 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -851.55361 | [
[
-1.560135,
-0.113832,
1.404281
],
[
-1.405865,
2.546957,
-0.764544
],
[
1.105724,
0.839424,
-1.859838
],
[
1.345304,
0.897497,
-1.010477
],
[
-0.324721,
0.259123,
0.468394
],
[
0.023263,
-2.658082,
2.20444
],
[
1.2... | [
[
0.054978,
0.007688,
-0.036393
],
[
0.007688,
0.098766,
0.004499
],
[
-0.036393,
0.004499,
0.066599
]
] | true | null | null | null | null | null | 14.293798 | 2.759634 | null | CO_1944297466251109920303662 | 194429746625110992030366292261780580787471611384807816085731813645514460186601482737245068440257135671919366887772193358405245358469384502618835338466398 | 12938197423035454167153699139892517923538328784913488108968114189809854946535878185540402436158831669044518736315837525461569286102214970691162515912716537 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
12.89795672,
15.42086922,
-2.13239845
],
[
12.58564784,
15.75685567,
0.26751473
],
[
14.54594367,
17.13552029,
1.35982337
],
[
8.59350452,
15.88526333,
-0.08629897
],
[
7.00980705,
15.38617089,
-1.87340377
],
[
11.97622999,
17... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_168",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_163",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1350"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8431688863976048329282396 | 8431688863976048329282396550711264616884100234374560323567135068575790206389992221050703495615506069361643641577059123571953474251840910046996868077897108 | 2025-04-16T20:07:31 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -795.685934 | [
[
-0.908548,
1.587676,
2.021051
],
[
-0.87606,
1.357746,
-1.595308
],
[
1.324074,
2.991822,
0.171013
],
[
5.180451,
0.136854,
3.86343
],
[
0.556571,
0.666015,
-1.966414
],
[
2.310766,
0.649723,
-2.24217
],
[
-2.07933... | [
[
-0.00616,
0.00695,
-0.00673
],
[
0.00695,
-0.051078,
0.019117
],
[
-0.00673,
0.019117,
0.021131
]
] | true | null | null | null | null | null | 8.972184 | 2.717383 | null | CO_1105511305072368612634662 | 11055113050723686126346627857993807628491155637857894071295664861356213140408156704420837736502128888276347946711949245958279906653817516865680656276587738 | 4277763144718086027307557546043800978476579664052204658666863315595265213704102277387132910734831572906245535522924599235513183309716849487976170490178181 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
11.70508216,
13.6153944,
-3.20164916
],
[
13.24937437,
15.59689841,
-1.91278803
],
[
14.97064415,
15.3928043,
-0.22764446
],
[
7.09364028,
17.20034773,
0.91491021
],
[
7.34551709,
15.95984189,
-2.16080835
],
[
12.06826097,
17.... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_141",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_55",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1242"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_1907637603008694403190202 | 1907637603008694403190202954074028463144689584422887355438377162309742259053982825370936666129431113580438541086961739773708369768929215961824316308971681 | 2025-04-16T20:24:25 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -783.076351 | [
[
-1.367317,
-0.157442,
0.992692
],
[
0.656588,
1.274248,
-1.575047
],
[
-1.257217,
-1.028707,
-0.191193
],
[
-2.664659,
-3.325766,
-5.143873
],
[
-2.946368,
-0.398091,
-0.887937
],
[
-0.634549,
2.352762,
2.362419
],
[
... | [
[
-0.037867,
-0.036338,
0.013179
],
[
-0.036338,
-0.007586,
0.008152
],
[
0.013179,
0.008152,
-0.023967
]
] | true | null | null | null | null | null | 10.695374 | 2.791734 | null | CO_8866998089255300947194284 | 8866998089255300947194284431249288084105029235148374443084270663056741730703356187035088725754032938642931005878466105017636916904538066433971944156149510 | 9255116994249770054436388629871186626520703454844605097736156139860837280402162409933887644080805315780152937353455302338779635247606692904188745589489217 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
11.82251359,
13.84654552,
-2.82172778
],
[
13.33359664,
15.74538978,
-1.9979296
],
[
15.29155097,
15.7267363,
-0.46953535
],
[
7.89523733,
16.91894421,
1.65100954
],
[
7.60310666,
15.63121604,
-2.65718985
],
[
11.84004071,
16.... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_137",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_39",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1226"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8559440358433281812904875 | 8559440358433281812904875658419168731463500877902230741534356470850813398626186355867847489813985687943125473761613715055364871731224338507257157930823637 | 2025-04-16T15:42:26 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -860.350632 | [
[
0.082204,
-0.144969,
0.082167
],
[
1.107324,
1.103477,
-1.222181
],
[
1.616944,
-2.46276,
-2.765128
],
[
0.610984,
1.389674,
1.340718
],
[
-3.956292,
-0.817806,
-0.45707
],
[
-0.190116,
-1.063273,
-1.933144
],
[
1.... | [
[
0.108472,
-0.01033,
0.010281
],
[
-0.01033,
0.110371,
0.010274
],
[
0.010281,
0.010274,
0.081771
]
] | true | null | null | null | null | null | 14.061341 | 2.772536 | null | CO_4892725558011895071277932 | 4892725558011895071277932738353636648653056178108911835123318210504856951021493702573605016480019310840957745426001969501880316097797292146599447919621265 | 7656504135787534827540448285799699733825642529575077980771686504153722394204409948566715667637726565580872974380196056074973345402846860573280107257861965 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
13.14494678,
15.54469578,
-1.78621401
],
[
12.17505881,
15.87003764,
0.42186153
],
[
14.38262358,
17.17396593,
1.64734492
],
[
8.75472098,
15.68869275,
-0.37801759
],
[
6.93968822,
15.45493976,
-1.4881298
],
[
11.72497971,
17.... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_171",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_174",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1361"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8581649966733581685261345 | 8581649966733581685261345963063424316730941650163137391600599565366819678158644122745094665012716966341698840874687717010803737609845141170404801933421904 | 2025-04-16T21:44:51 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -884.442982 | [
[
2.569596,
-0.483851,
1.648415
],
[
4.161649,
-0.89483,
1.158595
],
[
-1.579214,
-0.302294,
0.831517
],
[
-4.515808,
0.482959,
0.239517
],
[
0.446148,
0.934635,
1.257964
],
[
1.800215,
0.024768,
1.196632
],
[
-2.487... | [
[
0.159215,
-0.009203,
-0.003626
],
[
-0.009203,
0.179538,
-0.006784
],
[
-0.003626,
-0.006784,
0.139551
]
] | true | null | null | null | null | null | 9.380244 | 2.834307 | null | CO_9785327134304103974303421 | 978532713430410397430342196477074953529346773228156966879578749858207122190717219743994706895065317974225649861885721499969613018695829548370427842588844 | 10883312472669652397181297473150967154747760420282964632864251956061361223239903437720968380283715444110416249665946604185285761263000863723410802427266549 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
13.59761918,
15.65281462,
-0.97980446
],
[
11.65139531,
15.88469713,
0.55245034
],
[
14.24764397,
16.86341608,
1.55052824
],
[
9.63861581,
15.56175788,
0.17565697
],
[
6.48328273,
15.31485924,
-0.41159463
],
[
11.30944748,
17.... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_177",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_198",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1385"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_1988815848052542981358169 | 1988815848052542981358169778516421226896819728705643948832652827359052212761104887853817356104563822760544278252547685316710677991687258842496389960584657 | 2025-04-16T17:11:08 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -645.883772 | [
[
0.446639,
-0.39855,
1.326455
],
[
3.050055,
0.132815,
1.082431
],
[
-1.039838,
-0.535206,
-0.653072
],
[
0.984808,
-0.359822,
-0.528606
],
[
-0.238662,
-0.551882,
-0.830005
],
[
-1.512846,
-0.085773,
0.548648
],
[
... | [
[
0.043671,
-0.004309,
0.003452
],
[
-0.004309,
0.036792,
0.001801
],
[
0.003452,
0.001801,
0.034665
]
] | true | null | null | null | null | null | 6.154361 | 1.298032 | null | CO_8219068374439300651017945 | 8219068374439300651017945723013099079379313391556904836016436150170492908653987524602851494054556968924396958671714682167494560815485102246015538537044440 | 3265963109904384537338444536625870850369043433025923535867815607490286567726099037167338280706505274804520483120140473705968979151307607096072841916008558 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
-0.04796129,
0.14077038,
6.3960981
],
[
-0.14862255,
1.36472597,
8.74673741
],
[
1.26530982,
0.77327662,
11.09567586
],
[
1.22052355,
2.24535255,
6.63603186
],
[
1.24376227,
3.73665755,
8.90928235
],
[
0.1344972,
2.85826707,
... | [
true,
true,
true
] | C18Cu144 | CCu8 | A8B | [
"C",
"Cu"
] | [
0.1111111111111111,
0.8888888888888888
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 162 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_121",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_492",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_492"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8601996317666663537480066 | 8601996317666663537480066944797475696310757690479025137143601164924006001880110939739056667120143435519509553529343975588744250228001757669698842623084743 | 2025-04-16T18:28:24 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -537.875812 | [
[
-1.079187,
-0.322861,
-0.349948
],
[
-0.315016,
-0.125862,
0.776589
],
[
0.632425,
-0.847517,
-0.134516
],
[
-0.762298,
1.176945,
-1.146345
],
[
-0.353939,
0.468769,
1.376725
],
[
0.101463,
0.480326,
-1.11652
],
[
... | [
[
0.065782,
0.004133,
0.002482
],
[
0.004133,
0.058827,
-0.003139
],
[
0.002482,
-0.003139,
0.07795
]
] | true | null | null | null | null | null | 5.494538 | 1.207488 | null | CO_6752580972225605488889463 | 6752580972225605488889463199189156145318059400929208393045726041306265787841424749109678048843300139036481785543462865564673527323490022838279632722319755 | 8547669311911104384809605554049319894989854645317588144427266100209304328361131229780378406128882155665733453848308543749679935249567605563512778726231821 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.13064633,
0.011326,
6.88880196
],
[
0.03504876,
1.47499875,
8.87746922
],
[
1.21106755,
0.73609597,
10.97103656
],
[
1.39243405,
2.05801464,
6.91174533
],
[
1.30572867,
3.55982238,
8.86929269
],
[
0.00326545,
2.84696818,
... | [
true,
true,
true
] | C6Cu144 | CCu24 | A24B | [
"C",
"Cu"
] | [
0.04,
0.96
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 150 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_48",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_199",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_199"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8609321964119866501850075 | 8609321964119866501850075062928716589118683829943686072121101788533899692425367068587232424031881483759729031425779567438344623587023070111907939317874739 | 2025-04-16T17:42:15 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -523.444194 | [
[
-0.150774,
0.034037,
0.240606
],
[
-0.499733,
-0.02548,
-0.354399
],
[
-0.050316,
-0.413536,
-0.376127
],
[
0.232438,
0.145295,
0.3359
],
[
0.21447,
0.165306,
-0.804137
],
[
0.603596,
0.20126,
0.710961
],
[
0.50495... | [
[
0.039306,
0.008324,
-0.001014
],
[
0.008324,
0.038169,
-0.000761
],
[
-0.001014,
-0.000761,
0.064378
]
] | true | null | null | null | null | null | 7.173877 | 0.816519 | null | CO_9674203243459254393556098 | 9674203243459254393556098926535282176058651277614567620012010093441121792518741230705306822843594757314971456785968377123712037555395866276595295525666090 | 4228295561372408702629950425774518752422020057184239084293301972128649470881406139874903199887637013845737601654442673061689807190464083834236790461481750 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.05895167,
-0.03823605,
6.86588472
],
[
0.02510173,
1.45208167,
8.89419236
],
[
1.23004179,
0.74077692,
10.97868224
],
[
1.29171637,
2.12457986,
6.86900574
],
[
1.27796982,
3.58461749,
8.90601934
],
[
-0.01531494,
2.86849831,... | [
true,
true,
true
] | C4Cu144 | CCu36 | A36B | [
"C",
"Cu"
] | [
0.02702702702702703,
0.972972972972973
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 148 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_35",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_143",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_143"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_2019968857975718310290683 | 2019968857975718310290683245845998037190379951210864051362612563598747509000045765065788819951716694325697042378278628008013409693132338829621676364042399 | 2025-04-16T21:09:01 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -505.71858 | [
[
0.07045,
-0.495458,
0.528055
],
[
0.376848,
-0.031467,
-0.782504
],
[
-0.901506,
-0.600334,
0.254127
],
[
0.185905,
0.0304,
0.402336
],
[
0.426633,
-0.295418,
-0.80557
],
[
-0.178972,
0.309675,
0.648692
],
[
-0.380... | [
[
0.0333,
0.005956,
0.000836
],
[
0.005956,
0.033598,
0.00454
],
[
0.000836,
0.00454,
0.020254
]
] | true | null | null | null | null | null | 2.386783 | 1.081468 | null | CO_1172475975160133209011699 | 11724759751601332090116997572700884689466039991458266342956501286084597018540835245868002320404351508807856554888721576354312946535296705160279355521889358 | 885099225445787795038449468150389668340572702739408037105010406990486682768009676642953856022572926337433573202568458354459146664699300653047019589915050 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
-0.00087486,
0.15169756,
6.76257688
],
[
-0.07173795,
1.3969829,
9.00112218
],
[
1.35135269,
0.78553996,
11.05351688
],
[
1.26467961,
2.2232496,
6.70284841
],
[
1.28089601,
3.71513266,
8.92128199
],
[
0.09158993,
2.80139864,
... | [
true,
true,
true
] | C3Cu144 | CCu48 | A48B | [
"C",
"Cu"
] | [
0.02040816326530612,
0.9795918367346939
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 147 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_18",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_72",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_72"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8622892247516949213070455 | 8622892247516949213070455028053760444503623931597832510195626396986005269435793385543377066719707192571989955691802063294252147786411544897263917312388724 | 2025-04-16T20:10:41 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -505.539556 | [
[
0.376494,
0.731321,
-0.665008
],
[
-0.088614,
-0.854434,
2.123822
],
[
0.125678,
0.064929,
0.405317
],
[
-0.233427,
-0.00787,
-1.864828
],
[
0.263541,
0.85053,
-0.0272
],
[
-1.193475,
-0.327777,
0.482572
],
[
-0.82... | [
[
0.025506,
0.000733,
0.001876
],
[
0.000733,
0.031874,
-0.000769
],
[
0.001876,
-0.000769,
0.023988
]
] | true | null | null | null | null | null | 2.290967 | 1.089455 | null | CO_2098345363791400491367709 | 2098345363791400491367709607494654219588337760343468251087919242376817831734028860044177392099539474462969389191026003912249856093420907817618152158530361 | 8619348160362841355177958036955543805420399689061411373759577809171655892070721201495694213633530382155223314720186466683064274250691446487265144436363858 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.08676128,
-0.06034166,
6.83448958
],
[
0.15547067,
1.45710059,
8.76609693
],
[
1.37085072,
0.71722836,
11.22994457
],
[
1.38360442,
2.09701806,
6.92351014
],
[
1.40346904,
3.48929778,
9.0322483
],
[
0.21838924,
2.86188251,
... | [
true,
true,
true
] | C3Cu144 | CCu48 | A48B | [
"C",
"Cu"
] | [
0.02040816326530612,
0.9795918367346939
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 147 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_12",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_47",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_47"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8666146171595271414236572 | 8666146171595271414236572571774308069891124008265234861770780751618117076571115435395460525900713320635743961246264910464047461376883384038688637152602381 | 2025-04-16T16:04:40 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -814.092114 | [
[
1.009185,
0.362739,
0.122401
],
[
-1.445958,
0.680425,
1.355568
],
[
-2.805669,
-1.734605,
-0.044945
],
[
-0.148617,
-1.660469,
-1.950956
],
[
1.241763,
-2.222665,
1.57128
],
[
-0.214623,
-0.1865,
1.6295
],
[
3.294... | [
[
-0.014155,
0.00366,
-0.037516
],
[
0.00366,
-0.053883,
-0.000434
],
[
-0.037516,
-0.000434,
0.015823
]
] | true | null | null | null | null | null | 8.473729 | 2.715658 | null | CO_1596353441058723745109068 | 1596353441058723745109068945571990360844748416289794954658133205745483960073479332845720031434392338536979097693998412750894316431192197798296227100851026 | 3641897069226146038590239044136466714397907092441607289130492942597548766002001897968823510076906694244684329492326435441284692600742869438273108898236012 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
11.19685913,
14.02134177,
-3.90206929
],
[
13.455154,
15.64739908,
-1.83484803
],
[
14.98711445,
16.34742187,
-0.00011936
],
[
7.63969096,
16.7162231,
1.30631468
],
[
7.06125737,
16.45970355,
-1.93493558
],
[
12.66667069,
16.7... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_150",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_90",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1277"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8673618187130880302268838 | 8673618187130880302268838289534311837135286620051752598441830605192031080458076246432923350109890731079324663012632676474060531048824128739687269217170381 | 2025-04-17T17:35:57 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -813.102868 | [
[
0.523992,
0.049085,
0.037575
],
[
-1.306411,
1.455789,
0.282476
],
[
-0.239022,
-0.746446,
2.011134
],
[
0.065546,
-1.11513,
-3.667374
],
[
0.143988,
-1.702366,
0.328572
],
[
-0.221448,
0.938995,
0.976547
],
[
2.68... | [
[
-0.002982,
0.017851,
-0.027814
],
[
0.017851,
-0.061643,
0.016739
],
[
-0.027814,
0.016739,
0.017718
]
] | true | null | null | null | null | null | 10.647298 | 2.610646 | null | CO_5626910648480839717605345 | 5626910648480839717605345181458439725950227184410586760322866653028326560014459222804769866162197323932709340239796970765495093209151115619348340106198185 | 13284487792566357980781572117799098625302658753686772135872635888674375203337262524277238125499531856367989809215535048558079353591620419656782347248590075 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
11.30872593,
14.08654746,
-4.00484021
],
[
13.45307547,
15.66228809,
-1.9152744
],
[
14.94204424,
16.39281404,
-0.01423434
],
[
7.62459292,
16.64894153,
1.29012677
],
[
7.1024961,
16.43564296,
-1.9182212
],
[
12.57988495,
16.6... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_151",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_93",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1280"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_2082995787791190157227740 | 2082995787791190157227740358707817624672403893116516342544208177689368945797952599255480355560537834374502739020185666454087287500960711603618204301263543 | 2025-04-16T18:13:31 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -836.154484 | [
[
0.812988,
0.749355,
-0.335797
],
[
2.279383,
-1.276944,
-2.378192
],
[
1.595647,
0.772397,
1.084314
],
[
-1.576145,
-2.684212,
3.450618
],
[
4.468882,
2.328765,
-2.87463
],
[
2.856613,
0.063275,
4.97634
],
[
-1.190... | [
[
0.004877,
-0.005073,
0.011466
],
[
-0.005073,
0.07934,
0.022201
],
[
0.011466,
0.022201,
0.016505
]
] | true | null | null | null | null | null | 10.080042 | 2.734531 | null | CO_7673546979333131416106211 | 7673546979333131416106211202935166222872689177535862138427246445376817742694722820131132748118346586434406905935889344370933766241860840648320218511216505 | 4111201967240835989799639610622244337759243522622293960161756805109483720231609393086350927395878520740116314128045635324004109049974060027559672957468755 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
12.837853,
15.21425703,
-2.75518342
],
[
12.64128377,
16.21492503,
-0.34278238
],
[
14.34338478,
17.05878381,
0.76547692
],
[
7.90500006,
16.25234395,
0.54499719
],
[
6.81787233,
15.33261184,
-1.98457726
],
[
11.78006069,
17.3... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_164",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_145",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1332"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8678980790133515995232833 | 8678980790133515995232833153811804225910587644016712929987689137982944383084083700975851971906679035934027599017984773092701651977108991149002979663501199 | 2025-04-17T18:06:06 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -487.606078 | [
[
0.086292,
0.322637,
-0.236095
],
[
-1.751013,
-0.052559,
-0.028595
],
[
0.549693,
1.14349,
0.91358
],
[
-0.96279,
-0.60697,
-0.571365
],
[
-0.149239,
-0.052226,
-0.221953
],
[
0.797981,
-0.474123,
0.199149
],
[
0.8... | [
[
0.046383,
-0.007499,
0.005533
],
[
-0.007499,
0.031283,
0.003437
],
[
0.005533,
0.003437,
0.013456
]
] | true | null | null | null | null | null | 2.367104 | 1.142364 | null | CO_1127253225496362636293426 | 11272532254963626362934261835039619589596745412177754779540717145442922544779821358780120514125528666489959184874980903732420832568860579761862351508231236 | 10805442583084992090427493120679562374816107367061213178300884463796163201965256519414625969857673024658845646584444933384815179629238041152388954382636530 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.09144711,
0.00892817,
6.65046044
],
[
0.22553524,
1.49647916,
8.93324557
],
[
1.17792775,
0.52598079,
11.04047004
],
[
1.3738536,
2.29305715,
6.72581144
],
[
1.34962965,
3.63292962,
8.92202765
],
[
-0.01693019,
2.82665582,
... | [
true,
true,
true
] | CCu144 | CCu144 | A144B | [
"C",
"Cu"
] | [
0.006896551724137931,
0.993103448275862
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 145 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_57",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_230",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_230"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_2107889663178296003171820 | 2107889663178296003171820047555486630067092876555182576176508034359178345434195578704084102323163314528750206951816778466321496452658859788042744371530174 | 2025-04-16T15:43:59 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -895.729057 | [
[
1.233815,
0.398329,
-0.089555
],
[
-2.232495,
0.302803,
0.282655
],
[
-2.451175,
1.93175,
-0.360943
],
[
2.932549,
-3.048581,
0.18311
],
[
0.256742,
-1.139137,
-2.596068
],
[
-3.223253,
-0.320906,
-6.834852
],
[
0.... | [
[
0.336526,
-0.00567,
-0.017981
],
[
-0.00567,
0.353702,
-0.027755
],
[
-0.017981,
-0.027755,
0.294064
]
] | true | null | null | null | null | null | 13.700978 | 3.123799 | null | CO_1287139488165983445851329 | 12871394881659834458513291836525396483830099933431524746311446769479866112979254991019186634876635949451395562905176451089726562591436413192713093646162967 | 395613830987491859422910549543257778735260079688446029944792164891669645249956685758549204689443986285386282329904380847841827379340313315047424770443159 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
14.05013996,
15.48726778,
0.00415648
],
[
11.84304249,
15.31585609,
0.23617438
],
[
14.04320132,
16.87389602,
2.48565016
],
[
8.98517183,
15.51932729,
1.03416539
],
[
6.78975703,
15.29503637,
0.79112075
],
[
11.74543589,
16.55... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_184",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_227",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1414"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8718450455731322778092468 | 8718450455731322778092468700306750499395885594706341150564659895099195917192593726289363797531557251777575086207548990248180919699023333544120147263382064 | 2025-04-16T16:47:26 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -542.085977 | [
[
0.15859,
0.351928,
-1.347375
],
[
-0.277268,
-0.65892,
-0.244624
],
[
-0.431071,
0.581249,
0.662082
],
[
0.526108,
0.117885,
1.179487
],
[
-0.441192,
-0.23589,
-1.103386
],
[
-0.254018,
0.32366,
0.915013
],
[
0.964... | [
[
0.029974,
0.00174,
0.001056
],
[
0.00174,
0.038734,
-0.004935
],
[
0.001056,
-0.004935,
0.049173
]
] | true | null | null | null | null | null | 4.572654 | 1.198095 | null | CO_1265648672599345914241521 | 12656486725993459142415215497285996121562743947973081262177522944152391708549922791651312052398758162733176643141001481520966151940779155041137512169119085 | 12115639598830021954492774258338429566587469288048244194824370827558192437096409653126237927888682777442126188541826160919753714795450681769438572539867390 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.06855489,
-0.14593192,
6.73458444
],
[
0.11255007,
1.49737073,
9.0263307
],
[
1.48105438,
0.80662654,
11.13773077
],
[
1.17304346,
2.15171695,
6.87219692
],
[
1.33268346,
3.63867157,
9.01105892
],
[
0.10570113,
2.92461716,
... | [
true,
true,
true
] | C7Cu144 | C7Cu144 | A144B7 | [
"C",
"Cu"
] | [
0.046357615894039736,
0.9536423841059603
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 151 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_102",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_414",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_414"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8742981692673663511373616 | 8742981692673663511373616039842632402787321408059979471662323796266709399751428537737490783971307373293211466797701934061844426018091179595509434639760852 | 2025-04-16T21:13:01 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -507.20261 | [
[
-0.306251,
-0.106493,
-0.768632
],
[
-0.197368,
0.490868,
-2.047636
],
[
0.443829,
-0.542817,
1.208866
],
[
-0.100997,
0.225268,
0.066858
],
[
0.625979,
-0.260193,
-0.122713
],
[
0.143663,
0.722663,
-0.154489
],
[
... | [
[
0.054399,
0.006307,
0.002085
],
[
0.006307,
0.031551,
0.001683
],
[
0.002085,
0.001683,
0.035876
]
] | true | null | null | null | null | null | 5.12302 | 1.154862 | null | CO_1013401871894117769624047 | 1013401871894117769624047679089879867625250347337277895047012192510849294997852210950049843514329017967706182414695498107409287302456796957076424121636959 | 1777092927888080247387017835235308638822386906810977630565814518845600527057400212253017221315103039809668922516629422314958871989669055634086741680079742 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.18394338,
0.04160068,
6.93989765
],
[
0.02977399,
1.35554801,
9.09342095
],
[
1.31502813,
0.66188712,
11.03587444
],
[
1.32190413,
2.10650792,
6.71306131
],
[
1.37957021,
3.51961863,
8.89437453
],
[
0.09549665,
2.79897028,
... | [
true,
true,
true
] | C3Cu144 | CCu48 | A48B | [
"C",
"Cu"
] | [
0.02040816326530612,
0.9795918367346939
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 147 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_13",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_52",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_52"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8754679584792275700949721 | 8754679584792275700949721871168899912958145064567607026744385507313362992636970928985751566264747393317082509420172168819353710311998553708127791102309579 | 2025-04-16T17:50:00 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -891.848745 | [
[
1.15691,
0.047038,
1.412667
],
[
-1.974709,
-0.209999,
0.367454
],
[
1.437471,
1.013681,
-2.009161
],
[
1.5032,
-2.701893,
-0.627417
],
[
-0.728252,
-4.081163,
0.271337
],
[
-4.409912,
0.195227,
-2.622377
],
[
-0.2... | [
[
0.344574,
-0.007932,
-0.026056
],
[
-0.007932,
0.335008,
-0.04145
],
[
-0.026056,
-0.04145,
0.273333
]
] | true | null | null | null | null | null | 10.165645 | 3.103232 | null | CO_1315136855070644547698880 | 13151368550706445476988803772028524130138100574306516864892654045905897076184900384713014103553147997657073089368434247509049828746391426895550048891260783 | 3845096273309311355166148333481965905452341702413334114631284894719519636113684687292378723807216457150608888700352544025022520464725187079190255365642085 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
14.01891628,
15.49386786,
-0.11611625
],
[
11.82081638,
15.33332009,
0.28549642
],
[
13.90936294,
16.89601766,
2.4362838
],
[
9.03119209,
15.51970123,
1.02091653
],
[
6.78517157,
15.42908755,
0.63981882
],
[
11.8282311,
16.606... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_183",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_224",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1411"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8792519887407926732674463 | 8792519887407926732674463190012521889529529999744098237941705100978660773040516134228660644816179179167954101821428174462244834702045175383763425396332829 | 2025-04-16T21:23:51 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -883.815496 | [
[
2.046681,
-1.550817,
-1.987949
],
[
-1.751737,
0.34246,
0.419045
],
[
-0.911037,
-0.896729,
3.298142
],
[
-1.033907,
1.584073,
-0.281448
],
[
0.584926,
2.653041,
-2.497716
],
[
-0.300586,
-0.56618,
2.086618
],
[
-1... | [
[
0.265415,
-0.022964,
0.005692
],
[
-0.022964,
0.242578,
-0.019984
],
[
0.005692,
-0.019984,
0.196402
]
] | true | null | null | null | null | null | 9.776001 | 3.020618 | null | CO_4771873509066946920142146 | 4771873509066946920142146390745851944495530110620425517690885958877820291113613983929253719352792626527574557365259591784354089216703227732971320763942698 | 8640988099925443487160606155291804787723509519252647729314054585666910890980518289259794423370666669297382689065467752907211692555288717063079201869413847 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
13.71281167,
15.64838375,
-0.45258404
],
[
11.81609053,
15.57428471,
0.64595446
],
[
13.93259905,
16.81989511,
1.68219712
],
[
9.57890449,
15.38069594,
0.4705988
],
[
6.48377376,
15.09742665,
0.04330991
],
[
11.52828383,
17.16... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_179",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_207",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1394"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_2209815796636415946719193 | 2209815796636415946719193209062929219988226427324454891590208398049365282546213436866392987157868198476952827719035566401973741899956218913370474751011228 | 2025-04-16T16:05:31 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -563.829486 | [
[
-0.511314,
0.05224,
0.165904
],
[
-0.516687,
0.107861,
-0.881342
],
[
-0.236627,
-0.133597,
-0.428672
],
[
0.244182,
-0.028584,
0.325566
],
[
0.240578,
-0.085131,
-0.665175
],
[
0.159226,
-0.010156,
0.456817
],
[
0... | [
[
0.046245,
0.006056,
-0.001622
],
[
0.006056,
0.027956,
-0.001037
],
[
-0.001622,
-0.001037,
0.050077
]
] | true | null | null | null | null | null | 3.869159 | 0.758947 | null | CO_7658789854800378427203948 | 7658789854800378427203948772592316702461480452777763515056744550321093200845439082768935028829061108054981780112345587286667218180827258249962615389330549 | 13381793267465108100569456334697672210228224976116831161566886282134656205286354503128159891132525555179743964844959982939133208102220772989241247065839634 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.03287231,
-0.02642166,
6.85942458
],
[
0.01339064,
1.45026907,
8.91166034
],
[
1.24232433,
0.73487425,
10.97885445
],
[
1.27427256,
2.14573394,
6.85950891
],
[
1.27457678,
3.59847549,
8.90368487
],
[
-0.00516162,
2.87561697,... | [
true,
true,
true
] | C9Cu144 | CCu16 | A16B | [
"C",
"Cu"
] | [
0.058823529411764705,
0.9411764705882353
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 153 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_95",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_383",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_383"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8872841042343494991543079 | 8872841042343494991543079423161902131682784953978430576254389664149539133612274965884353821342112867254030191793909324685320672008045439650477001012736410 | 2025-04-16T15:44:05 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -811.339533 | [
[
-0.64998,
0.028146,
2.49222
],
[
-0.349038,
0.207271,
1.535897
],
[
2.110046,
-1.069845,
1.496318
],
[
-2.929365,
0.289965,
0.24069
],
[
1.590019,
-0.180627,
-0.752508
],
[
-0.143388,
2.196626,
-2.854507
],
[
2.087... | [
[
0.005314,
-0.007304,
-0.044063
],
[
-0.007304,
-0.038918,
0.032676
],
[
-0.044063,
0.032676,
0.040748
]
] | true | null | null | null | null | null | 8.733628 | 2.839983 | null | CO_9248094343627770495855747 | 924809434362777049585574768831412274110374111360924460514114255073103990534541564593579624781920331656213916649547781202260264237987286935383640554597151 | 3250006654811856827810971254090194242986399349853522256831783363868750844681863855357721963299660003978641510829765941544106833605753653590717302880568835 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
11.75272818,
14.21768407,
-4.05825
],
[
13.29308654,
15.77233231,
-1.94982535
],
[
14.46433043,
16.24934678,
-0.00286417
],
[
7.50342728,
16.36108382,
1.15572267
],
[
7.274679,
16.20552415,
-1.89707129
],
[
12.52190043,
16.598... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_153",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_102",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1289"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8890274827650361517220258 | 8890274827650361517220258762046313526492061661440085683386017727120036942307563380168203561348982612123376034718893153792482111923874048666661706433704298 | 2025-04-16T17:50:49 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -645.235415 | [
[
-0.382714,
1.45833,
-0.629751
],
[
-0.151123,
0.676433,
-0.146706
],
[
0.032867,
0.095879,
0.256733
],
[
-0.777983,
-0.491874,
0.372923
],
[
0.163936,
-0.131511,
-0.915917
],
[
0.035135,
-0.023068,
0.12131
],
[
-0.... | [
[
0.021869,
-0.007361,
0.004841
],
[
-0.007361,
0.039767,
-0.000398
],
[
0.004841,
-0.000398,
0.021572
]
] | true | null | null | null | null | null | 3.662787 | 1.240617 | null | CO_1117096094910725678907597 | 11170960949107256789075978406413561946627705922530757049380122320991683430110977165840576684996057949561239024259531990936069434666909796877125501694640606 | 7058695679248445947246962432756779784350154520304277254691741025300381964589390413088409504316755732408169607290834663648153241439568780154730658633752168 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.18874768,
-0.04708354,
6.93176784
],
[
0.09529161,
1.43437754,
8.9282443
],
[
1.04443628,
0.8040136,
11.32623533
],
[
1.41593538,
2.28184783,
6.79933398
],
[
1.2220919,
3.68938385,
9.07896255
],
[
-0.16489371,
2.94300191,
... | [
true,
true,
true
] | C18Cu144 | CCu8 | A8B | [
"C",
"Cu"
] | [
0.1111111111111111,
0.8888888888888888
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 162 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_110",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_452",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_452"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8902381920664175091098332 | 890238192066417509109833217767657020259717132028309476374753958755365906247040169471855813951908961078495961667904751366623521726420509577565080508379710 | 2025-04-16T15:43:22 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -646.050892 | [
[
0.259287,
0.162638,
0.995908
],
[
0.422501,
-0.330672,
-0.57761
],
[
-0.142749,
-0.242001,
-0.871772
],
[
-0.510869,
-0.379975,
-0.63647
],
[
-0.041879,
-0.700141,
-0.264702
],
[
0.122706,
1.761668,
-0.135165
],
[
... | [
[
0.026898,
-0.001306,
-0.003846
],
[
-0.001306,
0.036502,
0.003695
],
[
-0.003846,
0.003695,
0.03884
]
] | true | null | null | null | null | null | 3.49222 | 1.144812 | null | CO_1752173538758545371247082 | 1752173538758545371247082188655628292884163742305123469900629455613710029896871737520025048688609611218204840906694187205482651222035180643988324256926563 | 10799148025204258105541653290199809752981381656829156388477042995665960826328504748475946456000103228187337916809126693145758593139744787744243808662023588 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.07148427,
0.07298712,
6.59525228
],
[
0.01008727,
1.48107611,
8.97110989
],
[
1.22873019,
0.69091496,
11.16797743
],
[
1.39141314,
2.21592717,
6.91521261
],
[
1.33882896,
3.73090851,
9.01644936
],
[
-0.08880151,
2.61928801,
... | [
true,
true,
true
] | C18Cu144 | CCu8 | A8B | [
"C",
"Cu"
] | [
0.1111111111111111,
0.8888888888888888
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 162 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_115",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_469",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_469"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_2330256586490452562268770 | 2330256586490452562268770879230716700237343725176590011936996865372122961074180257173527111146313732969216640464874157349840435276856631538772252004926564 | 2025-04-16T15:45:08 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -866.0185 | [
[
-0.586364,
-0.071762,
-0.364332
],
[
2.271953,
0.239926,
-0.385353
],
[
-3.487786,
1.632265,
-0.907795
],
[
-0.339696,
-2.165532,
1.872508
],
[
1.479503,
0.301363,
-0.267587
],
[
-0.337661,
-0.002828,
-0.457935
],
[
... | [
[
0.130478,
-0.007334,
-0.013584
],
[
-0.007334,
0.194731,
-0.005229
],
[
-0.013584,
-0.005229,
0.135142
]
] | true | null | null | null | null | null | 8.597995 | 2.82138 | null | CO_5247491119833933441810958 | 5247491119833933441810958767880920547301768292773865274091897995816959947537851475457588997617692530682446805999780483618472409995500478181621070073961892 | 2106655930640848970902980833786167557334633518004913588603148744949447088256741068772773607652091400983132752868146263637070673617934975977145324338435310 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
13.67022997,
15.45576502,
-1.31003002
],
[
11.85767553,
15.94112275,
0.53035883
],
[
14.40789085,
16.93900453,
1.88045943
],
[
9.49789462,
15.77817616,
-0.22450113
],
[
6.50473969,
15.4725826,
-1.03912674
],
[
11.52707727,
17.... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_174",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_187",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1374"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8977752112833728030084090 | 8977752112833728030084090550844563347424972437374305947375110643230467984543993761925148078458700739378485041779028255446106245796993987537729313239873086 | 2025-04-16T16:29:45 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -516.510618 | [
[
1.398737,
0.002093,
-0.717338
],
[
0.451848,
0.434508,
1.536387
],
[
0.030287,
0.677597,
1.124107
],
[
0.194086,
0.145878,
-0.313198
],
[
-0.306766,
-0.776335,
-0.826921
],
[
-1.6319,
-0.221167,
-0.313734
],
[
-0.5... | [
[
0.028881,
0.002186,
-0.001396
],
[
0.002186,
0.036989,
-0.001116
],
[
-0.001396,
-0.001116,
0.032513
]
] | true | null | null | null | null | null | 3.049379 | 1.180993 | null | CO_1049430257416500866769664 | 10494302574165008667696648651630660427010467257886638713730262531883377503748391861500774238360892717027500420812714957631605735447632164553196877042477556 | 7957778238613499183452366465314806634950411490368336837579457393239573823137360038029241955886513729025404314056852882697053671395726381529610102641780780 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
-0.01069569,
-0.07810525,
6.89159593
],
[
0.0795174,
1.43141685,
8.85132044
],
[
1.31074004,
0.70535527,
10.94378331
],
[
1.2444081,
2.08484147,
6.89731773
],
[
1.3658858,
3.71151594,
9.08290348
],
[
0.20176588,
2.89893728,
... | [
true,
true,
true
] | C4Cu144 | CCu36 | A36B | [
"C",
"Cu"
] | [
0.02702702702702703,
0.972972972972973
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 148 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_28",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_114",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_114"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8936043234261851495273783 | 8936043234261851495273783511053223711142334015881398738783617296915350187868468420068500323179348764406789943307634958768045185486486011089438482904876447 | 2025-04-16T21:29:37 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -559.184813 | [
[
-0.490483,
0.542693,
-0.319837
],
[
0.70308,
0.266923,
0.509204
],
[
-0.256427,
-0.008326,
0.321347
],
[
0.556081,
-0.600481,
0.722601
],
[
-0.131517,
0.166354,
1.789618
],
[
0.348241,
-0.681568,
-0.391963
],
[
-0.... | [
[
0.040523,
0.002752,
-0.003245
],
[
0.002752,
0.03048,
0.003975
],
[
-0.003245,
0.003975,
0.035418
]
] | true | null | null | null | null | null | 2.92975 | 1.157767 | null | CO_6161540846581005863915162 | 6161540846581005863915162235093893642095169827151983177784214487929103448389472403429058645868785654202165807288397234738824826466292591582703087878365441 | 4249023533383560026186145241556935781306429775679567193151636400529954338858350425965624325451404386743668730155096982099848412647195215120246908404899654 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.23593937,
-0.05996651,
6.66094951
],
[
0.08020062,
1.43771161,
8.85339851
],
[
1.4924697,
0.78291306,
11.12245783
],
[
1.4649094,
2.25468016,
6.7737771
],
[
1.40322701,
3.60958791,
8.68779225
],
[
0.05846817,
2.83305149,
... | [
true,
true,
true
] | C9Cu144 | CCu16 | A16B | [
"C",
"Cu"
] | [
0.058823529411764705,
0.9411764705882353
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 153 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_82",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_335",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_335"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_8935875032443394447107173 | 8935875032443394447107173114023806506777195049798165358982098316132926847010275076178014635026660060299925194509797798685964858064835540252927535061430967 | 2025-04-16T20:56:38 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -518.09201 | [
[
0.015215,
0.408085,
-0.130228
],
[
0.099326,
0.255642,
-0.195937
],
[
-0.59099,
0.6711,
-0.764841
],
[
-0.399131,
-1.61633,
0.673891
],
[
-0.087925,
-0.226334,
0.226761
],
[
-0.174703,
0.28421,
-0.951212
],
[
-0.44... | [
[
0.035402,
0.001373,
0.002181
],
[
0.001373,
0.037721,
0.003735
],
[
0.002181,
0.003735,
0.023503
]
] | true | null | null | null | null | null | 4.377098 | 1.122993 | null | CO_9548201531796801593031748 | 9548201531796801593031748126324143590494426338648192504986665637549454125017322157869645476260415375932360971158338124669081700027976715196909637146533445 | 148739035982894974172609726278603866642835748648914456448965158667677690575607906527186572506780768905907322891420919749688744285705525808030274650204837 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.1762428,
-0.09367355,
6.55545347
],
[
0.09339467,
1.48734755,
8.83199613
],
[
1.26181825,
0.55127085,
11.0985545
],
[
1.3412837,
2.36426219,
6.86970911
],
[
1.39950135,
3.61657419,
8.97494741
],
[
0.08051793,
2.70711786,
... | [
true,
true,
true
] | C4Cu144 | CCu36 | A36B | [
"C",
"Cu"
] | [
0.02702702702702703,
0.972972972972973
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 148 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_32",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_131",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_131"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9004341391129085671869111 | 9004341391129085671869111985194190255053903822769504785856986267683319106608068184555228859971377943733520667455961963836270064360583326876605625767161809 | 2025-04-17T17:45:49 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -486.87882 | [
[
0.478011,
-0.378288,
0.556936
],
[
-0.098587,
0.352617,
-1.639855
],
[
0.393131,
0.299576,
0.692939
],
[
-0.199489,
0.200367,
-0.586812
],
[
0.380165,
0.016614,
-0.712313
],
[
-0.151518,
0.858115,
0.171428
],
[
0.0... | [
[
0.037116,
0.005965,
0.00065
],
[
0.005965,
0.02532,
0.002745
],
[
0.00065,
0.002745,
0.029149
]
] | true | null | null | null | null | null | 2.514658 | 1.136122 | null | CO_1014917965720493488951764 | 10149179657204934889517641835956705686816600149995374955923380438928971386779712134888412728673116154225134377693488419943769650969018461938413050354562439 | 10290065357143647123113050799951686200786951625089638306733031458269998649179785329375763662759506393221531128972464085568513922599242148037743664399508513 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.2462685,
0.00684991,
6.88891106
],
[
0.12954849,
1.33469376,
9.11077109
],
[
1.33383328,
0.58666405,
11.13320856
],
[
1.45388648,
2.08943236,
6.64242222
],
[
1.32589468,
3.50332231,
9.07347886
],
[
0.14788643,
2.74708654,
... | [
true,
true,
true
] | CCu144 | CCu144 | A144B | [
"C",
"Cu"
] | [
0.006896551724137931,
0.993103448275862
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 145 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_50",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_207",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_207"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9043755442513071526841192 | 9043755442513071526841192899916970779466182565072315030186292475151957477092179914558950237676678246683076271432285973056872527397603338449205042662204133 | 2025-04-16T21:38:17 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -891.801053 | [
[
0.75414,
-0.601,
-0.105888
],
[
-1.171974,
-0.312604,
0.430235
],
[
2.236239,
0.527212,
0.633762
],
[
2.509449,
-2.652627,
-1.414729
],
[
-2.351188,
-4.533407,
-0.06387
],
[
-2.232583,
-0.510024,
-3.560133
],
[
1.3... | [
[
0.34204,
-0.001883,
-0.031849
],
[
-0.001883,
0.300838,
-0.046347
],
[
-0.031849,
-0.046347,
0.262298
]
] | true | null | null | null | null | null | 9.470802 | 2.966932 | null | CO_6060495984085796937511345 | 6060495984085796937511345015691096183207326369944426997724646341524887472090485327470158371050314674563414756757415491021165309604115035579987183958401746 | 7780977161333287627324705257822587867613274187310101936679080955881842062460028462754846869477001097588302124832064576142928171898256724088115933736265812 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
14.01380979,
15.52592374,
-0.18418397
],
[
11.75049766,
15.35485293,
0.33833191
],
[
13.82194212,
16.90995731,
2.26374015
],
[
9.0731446,
15.52665547,
1.01204728
],
[
6.75292464,
15.4387948,
0.56306295
],
[
11.78442937,
16.723... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_182",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_222",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1409"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9064973241411896124413502 | 9064973241411896124413502143529398266636439231111420736847661153881102943278051333902481445169320421092994316889241117482336924235320183024869150293970444 | 2025-04-16T20:41:25 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -496.75301 | [
[
-0.435769,
0.758565,
-0.331211
],
[
-0.115808,
0.032891,
0.872504
],
[
-0.803314,
0.021703,
-0.935875
],
[
0.185998,
-0.295737,
-0.324618
],
[
-0.092618,
0.130013,
-0.73795
],
[
0.127619,
-0.893713,
0.697637
],
[
0... | [
[
0.036528,
-0.004001,
0.000135
],
[
-0.004001,
0.027713,
0.003263
],
[
0.000135,
0.003263,
0.019297
]
] | true | null | null | null | null | null | 2.969274 | 1.090971 | null | CO_8045646410429188978781541 | 8045646410429188978781541071934616108987145518320108489674094851228901298832583871120749663431107969174131079174918169208101934172055225370066057188778997 | 7575678410009308597468877973141301294366067795091847988165913957485529445282117360342331812151887101128284891306230303523391726184409532919315798496544811 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.27105115,
-0.02994633,
6.72280511
],
[
0.01706954,
1.38673181,
8.85583853
],
[
1.34962061,
0.70531513,
11.18926486
],
[
1.23595987,
2.26267834,
6.7459832
],
[
1.38834615,
3.59754007,
8.81535457
],
[
0.0424262,
2.89189931,
... | [
true,
true,
true
] | C2Cu144 | CCu72 | A72B | [
"C",
"Cu"
] | [
0.0136986301369863,
0.9863013698630136
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 146 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_3",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_12",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_12"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9115954961518747546652698 | 9115954961518747546652698083286459472187681937292570089168624128561511216864769399965464970070799493845473036269417095736080824013665430806316351428737427 | 2025-04-16T18:54:02 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -540.002203 | [
[
-0.85554,
0.10226,
-0.415253
],
[
0.618911,
0.706544,
-0.3435
],
[
-0.463168,
0.235783,
0.590746
],
[
-0.663423,
0.377086,
-0.980376
],
[
-0.479342,
-0.385664,
2.359479
],
[
0.683948,
1.337939,
0.592284
],
[
0.2339... | [
[
0.032127,
0.003288,
-0.002784
],
[
0.003288,
0.036916,
-0.002582
],
[
-0.002784,
-0.002582,
0.040767
]
] | true | null | null | null | null | null | 3.080204 | 1.131904 | null | CO_6487655870364634877556089 | 6487655870364634877556089058284775770835245215592093370132118190906973877226810205792555585202934207660772682318057289047674631603911438009065405441546635 | 1162879075028510107614359473992385595389812816984710107384482351031908024472540533329927287497621068854475207099227436535754072535028503810847597196763384 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.19447398,
-0.00745123,
6.62384807
],
[
0.09240267,
1.32771038,
9.05810983
],
[
1.42726052,
0.68361065,
11.22098308
],
[
1.46337549,
2.04568786,
6.91579024
],
[
1.33176917,
3.56398815,
8.85866351
],
[
0.07130742,
2.6601513,
... | [
true,
true,
true
] | C7Cu144 | C7Cu144 | A144B7 | [
"C",
"Cu"
] | [
0.046357615894039736,
0.9536423841059603
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 151 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_100",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_404",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_404"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9989733267594592879642939 | 9989733267594592879642939697066206685389027887899957293546076621812251491104398740809245370871487397001080070237228305611629182434703694658870484495692130 | 2025-04-16T17:13:10 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -809.082881 | [
[
1.156179,
0.892974,
0.946721
],
[
-1.385902,
-1.408171,
1.868935
],
[
-1.412768,
-0.772257,
-0.333343
],
[
1.320225,
0.159571,
2.364511
],
[
0.942959,
-0.124248,
-2.405202
],
[
-1.388087,
-3.77032,
1.097309
],
[
1.... | [
[
-0.042822,
-0.015073,
-0.011643
],
[
-0.015073,
-0.06986,
-0.005949
],
[
-0.011643,
-0.005949,
-0.042388
]
] | true | null | null | null | null | null | 11.888092 | 2.579451 | null | CO_2205622238226502425424402 | 2205622238226502425424402566668318508317324343685907918867462137393583058754368773522412229701572042940500343259260878829152340017687613916848525547480714 | 10611593578149717382238309730586351946854418933480347485277150467753674850611413879168555736514514647479711386359359428910842823621231549373945415610742166 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
11.27558267,
13.63633434,
-3.37306109
],
[
13.36389852,
15.8180823,
-2.03316697
],
[
14.99252388,
15.62335732,
-0.18997781
],
[
7.16282645,
17.05867901,
1.12381103
],
[
7.01949178,
16.17625798,
-2.1248481
],
[
12.49153201,
17.... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_144",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_69",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1256"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9147720198468968198513774 | 9147720198468968198513774531978084977800874349257359712335261973235001322058431904580650938665456151960673554978648060797921592996472854710660347138147157 | 2025-04-16T21:44:51 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -817.72594 | [
[
4.45496,
2.793978,
-3.671949
],
[
0.856847,
-0.796777,
-1.068756
],
[
1.534094,
-0.005104,
-1.179424
],
[
-0.344324,
1.122553,
-2.247692
],
[
0.074325,
-2.877987,
-0.739399
],
[
-0.714389,
-1.195319,
-1.09044
],
[
... | [
[
-0.090784,
0.008161,
-0.028883
],
[
0.008161,
-0.038962,
-0.043632
],
[
-0.028883,
-0.043632,
-0.020606
]
] | true | null | null | null | null | null | 14.358144 | 2.636507 | null | CO_4418016926791652448518497 | 4418016926791652448518497583058506588893862469272217620332698945401987917544204445772702756581070373751416399775873189388723733539698277718120688955265703 | 1149447022226173730011145010268417150668215511837036917865041994328828851955213069524115730749674222779889820637072374700306580034505608404014805379389510 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
11.01957943,
13.68482275,
-3.44813526
],
[
13.31245663,
15.71371249,
-1.79101125
],
[
14.95028386,
15.94353615,
-0.15219944
],
[
7.38961671,
16.85659008,
1.17821354
],
[
7.00291566,
16.45242973,
-2.0931009
],
[
12.6686261,
17.... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_146",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_77",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1264"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9150584052892232341832875 | 9150584052892232341832875823219536161019409097411084882592989201169722990675432518884330599418845676082703152109042707636255198573901232326530868535824510 | 2025-04-16T16:33:01 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -1,024.905259 | [
[
-0.42188,
-0.307748,
0.274574
],
[
0.622131,
0.274453,
0.30747
],
[
-1.285008,
0.084262,
-1.444507
],
[
-1.419741,
0.258335,
1.469125
],
[
0.240119,
-0.095743,
-0.95562
],
[
-0.185189,
0.264189,
-0.074218
],
[
-0.3... | [
[
0.06838,
-0.003302,
-0.003088
],
[
-0.003302,
0.045292,
-0.000523
],
[
-0.003088,
-0.000523,
0.1218
]
] | true | null | null | null | null | null | 4.220567 | 1.452364 | null | CO_1850968823684899599891580 | 1850968823684899599891580301939604999383934202884965727692468799101753447660320402291411592822134574801029697043885048954854651053051685848558848113463553 | 8991232790164116811832580811804737965573172555921446089598785739826335256427847668111987832264524293212104329546250253119564176695148753333890913401989682 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
14.12137107,
15.45574983,
0.38644545
],
[
11.52602106,
15.48723165,
0.64356893
],
[
14.31377296,
16.89036652,
2.79316032
],
[
9.13710842,
15.49579177,
0.54392435
],
[
6.4266914,
15.42454696,
0.59061309
],
[
11.65966658,
16.926... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_130",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_11",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1198"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9150541818452490786232214 | 9150541818452490786232214480411573739618843593200307622881229163012585302800260491503404165700432315540975547162207043930765029580055169287908419356043080 | 2025-04-17T17:45:49 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -835.795717 | [
[
0.166828,
0.331067,
0.924648
],
[
-2.629811,
-1.165655,
-2.786728
],
[
2.716167,
-0.507098,
-0.049162
],
[
-1.770664,
-0.863543,
-0.41348
],
[
-1.112267,
0.439556,
2.14337
],
[
-0.51651,
-1.012419,
4.542876
],
[
0.... | [
[
0.079782,
-0.000576,
-0.022131
],
[
-0.000576,
0.084127,
0.033506
],
[
-0.022131,
0.033506,
0.04195
]
] | true | null | null | null | null | null | 13.004435 | 3.008289 | null | CO_9916318687541898249087876 | 9916318687541898249087876816466624710809870376242282448817514068691933527914608449768462886028642905874473344764385642012985385711838148767842608173510035 | 13144875554018730002875265876533447986284657896938263547305898731374059466661205014773524429244238457134130932204680449347768777022639812035088318031277413 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
12.7797458,
15.24599083,
-2.42919281
],
[
12.70545292,
16.04652056,
0.00916174
],
[
14.29727472,
17.14781334,
1.06419375
],
[
8.19051861,
16.13511286,
0.19348043
],
[
6.94207307,
15.2883992,
-2.052431
],
[
11.894583,
17.532751... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_166",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_153",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1340"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_2634258488213710446304305 | 263425848821371044630430537610277807825728819464453699947338342700403497494553894127438014670111025558960254300648018096700363525337836967898256337460061 | 2025-04-16T17:32:29 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -515.553345 | [
[
-0.946265,
-0.085219,
0.263537
],
[
0.311934,
0.804801,
-2.027314
],
[
1.14023,
0.572767,
-0.248996
],
[
-0.083563,
0.154914,
1.353898
],
[
-0.212943,
-0.50719,
0.911683
],
[
0.031458,
0.207003,
0.046457
],
[
-0.21... | [
[
0.039767,
-0.000959,
0.001006
],
[
-0.000959,
0.033837,
0.000205
],
[
0.001006,
0.000205,
0.040199
]
] | true | null | null | null | null | null | 2.483238 | 1.174211 | null | CO_4016363982431396346693197 | 4016363982431396346693197748324077791702024482136989617471457861759222168512337346304880310000529811877295194435730890948070018558804912582025410145096914 | 444743432372660327237941955530956251759634855049779628946450622611502359015229242269049980208301828146248210713527389215480826377802681777220240756296990 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.20753219,
-0.03938135,
6.89240715
],
[
0.0975598,
1.33055502,
9.09517674
],
[
1.1908181,
0.61825429,
11.34214869
],
[
1.24731708,
2.12010653,
6.77425131
],
[
1.33683823,
3.60225143,
8.94034465
],
[
0.01689768,
2.82649617,
... | [
true,
true,
true
] | C4Cu144 | CCu36 | A36B | [
"C",
"Cu"
] | [
0.02702702702702703,
0.972972972972973
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 148 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_25",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_101",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_101"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9199518881771480983371193 | 9199518881771480983371193381347359239302106396425295303912363699640949129338162660348346955746267732329937063563107434091223100053849408992566131141601351 | 2025-04-16T17:26:05 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -827.576708 | [
[
-1.078845,
-1.130224,
0.915113
],
[
-1.439668,
0.705586,
-0.114736
],
[
1.973897,
-0.441114,
-0.992979
],
[
0.695854,
0.93744,
-1.756564
],
[
-1.887726,
0.71646,
-0.630606
],
[
-0.882547,
1.952285,
0.317447
],
[
-1... | [
[
-0.051684,
-0.036562,
-0.007943
],
[
-0.036562,
0.003889,
-0.006889
],
[
-0.007943,
-0.006889,
0.000535
]
] | true | null | null | null | null | null | 10.338 | 2.6731 | null | CO_1950250420746226196619042 | 1950250420746226196619042626854161350022525196843339394729758140822249249584192826629483628695264307597006694999219075172577388098086710313761779556359934 | 10052008276004655506301820885236933541976348331259082052608613880166766065673542841471802022177625524688240636275543878970577432315744779330089902836357525 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
12.13631878,
14.71777092,
-3.69211205
],
[
12.98826021,
15.8580124,
-1.87402392
],
[
14.01334954,
16.61259066,
0.10550283
],
[
7.27993708,
16.29580278,
0.97878056
],
[
7.40710092,
15.87039785,
-1.98989576
],
[
12.47184952,
16.... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_156",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_117",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1304"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_2691092932903769265189925 | 269109293290376926518992585732456974907619715010450174469910818251805374614914966493724874016256932462128084775314952404060376401813474520361202458310845 | 2025-04-16T21:43:25 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -497.268858 | [
[
0.726479,
-0.26844,
0.47252
],
[
-1.137713,
0.265627,
-0.218907
],
[
1.660791,
-0.904162,
-0.058635
],
[
-1.330996,
0.390706,
-1.028566
],
[
1.091239,
0.107379,
-2.065389
],
[
-1.481204,
0.036879,
0.987175
],
[
0.8... | [
[
0.04107,
-0.002207,
0.002733
],
[
-0.002207,
0.046891,
0.000945
],
[
0.002733,
0.000945,
0.02554
]
] | true | null | null | null | null | null | 2.45693 | 1.133334 | null | CO_1308236494217076443922348 | 13082364942170764439223488141961929681446430688480072881366012626090065510701321149728265667261435018019440424686264750700142081491137998074940878056620726 | 4883891674809126663281424265821966878267779822855124918726734532736870395585238123869712124503809575764719641596134859361548811785596850345718708917922915 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.0048807,
-0.00129528,
6.69199009
],
[
0.20130628,
1.43029025,
8.79061157
],
[
1.10082581,
0.79154493,
10.88750774
],
[
1.48834892,
2.0745938,
6.82114869
],
[
1.2802155,
3.64491793,
9.0015268
],
[
0.14040799,
2.85971879,
... | [
true,
true,
true
] | C2Cu144 | CCu72 | A72B | [
"C",
"Cu"
] | [
0.0136986301369863,
0.9863013698630136
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 146 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_5",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_19",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_19"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9219014907959386326091340 | 9219014907959386326091340063796424068243952332898974026952386230656905784131656092005213305145935188393030441574805640734269809379836214714566384150551922 | 2025-04-16T21:17:28 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -527.376902 | [
[
0.290875,
-0.150513,
-0.744654
],
[
0.008867,
-1.072548,
-0.404185
],
[
-0.484961,
0.296683,
1.006209
],
[
-0.545187,
0.048227,
-1.039753
],
[
-0.473297,
1.103926,
1.082214
],
[
-0.02369,
-0.064554,
0.836927
],
[
0... | [
[
0.05514,
-0.000492,
0.001713
],
[
-0.000492,
0.047034,
0.000667
],
[
0.001713,
0.000667,
0.053353
]
] | true | null | null | null | null | null | 3.559311 | 1.062946 | null | CO_6339681906349538724354041 | 6339681906349538724354041672463585182316748566633852165082175646682776373845131345781335760598310092379928901856022420252431026225894689141981949656175089 | 7281183791207972410625930398561027156376999522648657339333708922985434672843928514223481346018203062691083248015909414089447265380810047118860879060691166 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.09632874,
0.02261542,
6.83194577
],
[
-0.00250045,
1.56714264,
8.89274581
],
[
1.26313833,
0.61691631,
10.95005604
],
[
1.43703393,
2.16128799,
6.91009011
],
[
1.35344366,
3.52192789,
8.95836775
],
[
0.05451895,
2.7933514,
... | [
true,
true,
true
] | C5Cu144 | C5Cu144 | A144B5 | [
"C",
"Cu"
] | [
0.03355704697986577,
0.9664429530201343
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 149 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_77",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_312",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_312"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9241517685103495980001445 | 9241517685103495980001445405686757175037826226862052456494175036362602677161013799584533552140482457977386369440503431699555076666550030696708188888149775 | 2025-04-16T18:01:36 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -560.199009 | [
[
-0.138962,
-0.675913,
-0.335574
],
[
-1.645264,
0.615076,
-0.744836
],
[
1.69031,
0.38274,
0.930563
],
[
-1.477456,
0.891795,
-0.215344
],
[
0.8072,
0.03645,
0.685694
],
[
0.067049,
-0.290561,
0.319244
],
[
0.35090... | [
[
0.02054,
-0.004268,
0.004689
],
[
-0.004268,
0.039506,
0.002496
],
[
0.004689,
0.002496,
0.022179
]
] | true | null | null | null | null | null | 2.231051 | 1.127931 | null | CO_9882831463563615147301148 | 9882831463563615147301148489575801130575615632997709424111260974850361147191667074484425279647917268877959745256147234514331852077352835482240833001609250 | 1163974672892703604551695691263082189508370277789097331650500300368816550742005057396534692385027680662241070722382997029777708262860353895292584553740246 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.15799233,
0.09184281,
6.56273608
],
[
0.29097332,
1.42240752,
8.7973871
],
[
1.19608935,
0.70235486,
11.03973015
],
[
1.4641759,
2.04909919,
6.66139765
],
[
1.3880706,
3.72582545,
8.76056786
],
[
0.25125819,
2.8905431,
1... | [
true,
true,
true
] | C9Cu144 | CCu16 | A16B | [
"C",
"Cu"
] | [
0.058823529411764705,
0.9411764705882353
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 153 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_84",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_342",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_342"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_2772318693826158880246591 | 2772318693826158880246591872639697281700812682544883320763996087113088026949601392483592824895061475998204045918821627679220813792285034330952445266277210 | 2025-04-16T18:24:27 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -646.002512 | [
[
-0.365793,
0.276444,
0.245412
],
[
0.683983,
-0.750175,
-0.207702
],
[
-1.718393,
0.60415,
-0.297726
],
[
0.631178,
0.394092,
0.377609
],
[
0.048813,
0.200634,
-0.682152
],
[
-0.489565,
0.272513,
-0.924807
],
[
-0.... | [
[
0.063636,
-0.002609,
0.003279
],
[
-0.002609,
0.059922,
-0.000242
],
[
0.003279,
-0.000242,
0.053118
]
] | true | null | null | null | null | null | 2.983765 | 1.212719 | null | CO_9247259685273550845970451 | 9247259685273550845970451356845653569626945666341218992194347230755156865451675152194571300471441409030939175997825387939501442121737333721930179148934183 | 4995252396167553663933435640994596714912906442991286433555561816240440985644296984925436105058076123069269407347196609497374170387581265290174346533565283 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.18916373,
-0.04357597,
6.66164131
],
[
-0.00607278,
1.57322927,
8.80787146
],
[
1.33488157,
0.51359332,
11.00467569
],
[
1.37763872,
2.24137824,
6.88478597
],
[
1.40483547,
3.58446932,
9.06968922
],
[
-0.00743134,
2.67899573... | [
true,
true,
true
] | C18Cu144 | CCu8 | A8B | [
"C",
"Cu"
] | [
0.1111111111111111,
0.8888888888888888
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 162 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_124",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_506",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_506"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_2786322211885716628717953 | 2786322211885716628717953881443374258406790635214433450226794293487794623194610497780436067346248794684512486804176279723671720012002494862720155419888983 | 2025-04-16T16:55:35 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -820.150837 | [
[
2.782059,
1.059913,
-1.714535
],
[
0.622151,
1.067701,
-1.261403
],
[
1.895014,
-0.298443,
1.524408
],
[
0.308404,
0.831612,
-1.376293
],
[
-1.649298,
-1.820494,
0.515917
],
[
0.409394,
-0.979643,
-0.705607
],
[
1.... | [
[
-0.096215,
0.000302,
-0.024062
],
[
0.000302,
-0.067596,
-0.034584
],
[
-0.024062,
-0.034584,
-0.037673
]
] | true | null | null | null | null | null | 8.524265 | 2.463954 | null | CO_1224374329930575910485220 | 12243743299305759104852206518328196917688947029054057157942086987902284608331047226445598069727558366921032817149772732183513219747279236740806890997604970 | 508092870614818742358198539672613366426255025382731721083566373271272202172753453306915615287904247295756679507989609060690649167291011795923574327528039 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
11.08829766,
13.67551273,
-3.41420875
],
[
13.31936551,
15.74367453,
-1.88134127
],
[
14.94266918,
15.82675504,
-0.20535195
],
[
7.28989228,
16.87574872,
1.1643468
],
[
7.03818406,
16.36479237,
-2.1558468
],
[
12.55905491,
17.... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_145",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_74",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1261"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9298027402549093068006594 | 929802740254909306800659478879352185662166006177988983041603077011482565931727011693677885607697389159750661137334167247922540301242632561872669226918290 | 2025-04-16T17:56:02 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -902.124638 | [
[
-1.177969,
-2.242657,
1.234507
],
[
-1.497268,
0.656421,
0.325276
],
[
2.160934,
-0.159986,
2.704936
],
[
0.852772,
0.317863,
0.325987
],
[
-0.933099,
-1.423136,
-1.36187
],
[
1.345629,
-1.454106,
-0.470386
],
[
-1... | [
[
0.29205,
-0.013836,
-0.00486
],
[
-0.013836,
0.264212,
-0.022824
],
[
-0.00486,
-0.022824,
0.175035
]
] | true | null | null | null | null | null | 7.593819 | 2.753804 | null | CO_7240198079416734041552307 | 724019807941673404155230750239227678378254850279312164118147230416535675851264154248503393375115425517928166078434350367322997334435429163118830806416076 | 9923534025743395130303233794802486456048338642864857589091776107955887702539113156910892684637144165091148219747903773296630964114277651829105149522275409 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
13.94121559,
15.63486258,
-0.31913303
],
[
11.73563925,
15.38091594,
0.44761477
],
[
13.81047445,
16.89017727,
1.97889815
],
[
9.29086897,
15.48467918,
0.84598358
],
[
6.65395316,
15.42798482,
0.32351647
],
[
11.5898184,
17.04... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_181",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_217",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1404"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_2807813649853546014203998 | 2807813649853546014203998619992386480425504678217752320092303312672929081071069725330256012956656382911689764178940400055389080760828404080897180848738811 | 2025-04-16T17:06:25 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -780.320561 | [
[
2.067672,
0.628883,
1.40871
],
[
-1.104401,
-0.066261,
3.034108
],
[
-0.033426,
-2.710769,
3.612128
],
[
-1.667812,
-1.964851,
-1.564393
],
[
-0.576683,
1.212003,
2.507973
],
[
-2.09455,
-2.051161,
-0.064066
],
[
-... | [
[
-0.031125,
-0.01314,
-0.010709
],
[
-0.01314,
-0.060634,
-0.011986
],
[
-0.010709,
-0.011986,
-0.044481
]
] | true | null | null | null | null | null | 9.907914 | 2.597015 | null | CO_4943045724666442290421956 | 4943045724666442290421956579802649015795773740576673622930328074150938776145888365304711682094482640931972582240547542656922487254917444168628474422375323 | 5577128993060987065159136232370682673968818697977316935218633784251224757135309133230742364680702008737741953079307575767970621736690146019731680358440115 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
11.87309866,
13.82018562,
-2.63043174
],
[
13.64881729,
16.01839652,
-2.43385405
],
[
15.52919153,
15.83759969,
-0.31436449
],
[
8.20036247,
16.55649759,
1.85110927
],
[
7.32934918,
15.57202707,
-2.51528454
],
[
12.2237127,
17... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_135",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_28",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1215"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9358032419708004576358076 | 9358032419708004576358076678892039171620803945920465987182640539476761180362091550544337780574330268735953583890528984216166013682410758309433859576137161 | 2025-04-16T15:09:29 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -489.323592 | [
[
0.446071,
-0.17539,
-0.583846
],
[
-0.026112,
-1.009523,
-0.66448
],
[
-0.54006,
0.185642,
1.039158
],
[
-0.560773,
0.083488,
-0.785075
],
[
-0.713895,
0.89785,
1.14411
],
[
0.072465,
-0.1258,
0.94874
],
[
0.211087... | [
[
0.048054,
-0.005835,
0.002707
],
[
-0.005835,
0.033477,
0.001136
],
[
0.002707,
0.001136,
0.04014
]
] | true | null | null | null | null | null | 2.222939 | 1.039501 | null | CO_7599902683268740679030103 | 7599902683268740679030103661493652010308904726096108638069848733546329763305764016095489255429284216611915348020985903053324603916692650400305756197577841 | 5793890098028565507849444053944790352761942515520788134240135599178831341566308185926077603087092861104996862252528026867832308749706874057461232395106587 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.08903292,
0.02542074,
6.83661184
],
[
0.00004234,
1.57265261,
8.89599549
],
[
1.26250549,
0.62383563,
10.94912469
],
[
1.4421595,
2.15163406,
6.9062922
],
[
1.34687687,
3.52959339,
8.95158415
],
[
0.0582288,
2.79498885,
... | [
true,
true,
true
] | CCu144 | CCu144 | A144B | [
"C",
"Cu"
] | [
0.006896551724137931,
0.993103448275862
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 145 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_60",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_244",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_244"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9401679561625472384021230 | 9401679561625472384021230827174046673527727756359418693081723763346684773799217944328662792491357868950278784443365136070936038256009639495481953566672966 | 2025-04-16T16:28:49 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -486.351745 | [
[
1.051664,
-0.36651,
0.464637
],
[
-0.02525,
-0.292016,
-0.823136
],
[
-0.451467,
-0.082455,
0.471974
],
[
-0.646158,
0.055601,
-0.885266
],
[
-0.618777,
0.33525,
-0.450191
],
[
0.085813,
-0.459731,
-0.055926
],
[
0... | [
[
0.048541,
-0.002089,
0.001862
],
[
-0.002089,
0.040266,
-0.001266
],
[
0.001862,
-0.001266,
0.034348
]
] | true | null | null | null | null | null | 3.337295 | 1.021312 | null | CO_6518846360067279874747402 | 6518846360067279874747402848223570955585089230451243510503579211692197334530874751187502579306933266137718383050652426769867324490085277708206674551242246 | 13005486021431950315462983954116336525212086906576755400110608580325571662705379152121209175393136711093420078865354424574899161521075634455866161908450483 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.06616813,
0.05591845,
6.87995118
],
[
0.00401188,
1.52907756,
8.90707816
],
[
1.24306829,
0.66034798,
10.96342962
],
[
1.43825013,
2.13775814,
6.9089595
],
[
1.32485255,
3.55733207,
8.91604662
],
[
0.07066197,
2.82617811,
... | [
true,
true,
true
] | CCu144 | CCu144 | A144B | [
"C",
"Cu"
] | [
0.006896551724137931,
0.993103448275862
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 145 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_62",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_250",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_250"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_2903693084433645706510672 | 2903693084433645706510672574793265821805550405832791523209941125666485995302916630184925307888608147571982335112459955740227728478943260982814491709542692 | 2025-04-17T17:35:57 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -858.842531 | [
[
-1.111649,
0.753999,
-0.681155
],
[
-0.60235,
1.732655,
0.427378
],
[
-2.754452,
0.752302,
-1.375679
],
[
0.54673,
-0.227033,
0.622717
],
[
-1.19014,
0.327456,
-0.424679
],
[
0.647207,
-4.621185,
-1.361071
],
[
0.4... | [
[
0.154122,
-0.035002,
0.002391
],
[
-0.035002,
0.146515,
0.002787
],
[
0.002391,
0.002787,
0.126306
]
] | true | null | null | null | null | null | 10.641767 | 2.974435 | null | CO_6445883370983898076061700 | 644588337098389807606170081680945820300722167155259752395539461419705061801734812515158072358729760894129915659102846875521102535231013608423907173159844 | 10812175114158056904618465203913114844187104230921579572682271765890102871765971514080754901864019927577694296219035316653757497947035443982507093423372934 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
13.3604665,
15.4921116,
-1.51062485
],
[
11.91452647,
15.92757505,
0.3875184
],
[
14.43012807,
16.96933331,
1.77852215
],
[
9.17014622,
15.75925192,
-0.33543216
],
[
6.65460525,
15.39329895,
-1.32126838
],
[
11.64147593,
17.66... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_173",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_181",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1368"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_2925765811729441995657296 | 2925765811729441995657296578034078908453469770164494462102665501569633304904344510700225482880506785453189758068749520570905486052239829594518892213722092 | 2025-04-16T18:43:44 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -878.338838 | [
[
0.789952,
-0.00348,
-0.489265
],
[
4.557101,
-1.752799,
-1.848587
],
[
-2.003921,
0.672215,
-0.32401
],
[
-0.785546,
-1.260903,
0.100319
],
[
-1.502421,
0.534522,
0.577266
],
[
1.108342,
1.09252,
3.005714
],
[
0.72... | [
[
0.146616,
-0.003606,
0.000696
],
[
-0.003606,
0.178418,
-0.001396
],
[
0.000696,
-0.001396,
0.120623
]
] | true | null | null | null | null | null | 8.557804 | 2.885914 | null | CO_1215987586159183656411275 | 12159875861591836564112758289891457240406813641912936430570724422609668109615781909539949972457298421427509428056036113120000972801993975684503636204537901 | 10239507327939709642489854726128667706722702132647747054499014186224827061435197941961728487319664402570511108375442995276874338716948117960847049866721999 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
13.67815116,
15.58176781,
-1.12493009
],
[
11.67514949,
15.89741961,
0.62446508
],
[
14.31770662,
16.945018,
1.67824952
],
[
9.5809471,
15.64578263,
-0.01630951
],
[
6.55865729,
15.48168976,
-0.67157224
],
[
11.39284901,
17.25... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_176",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_194",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1381"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9432753683346443524269979 | 9432753683346443524269979553261059146438099330205830561520340139547771768361879145462015871709220803078437405549121154978485629013892118604114349820390988 | 2025-04-16T18:14:17 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -828.691382 | [
[
0.628379,
-1.189416,
0.126563
],
[
0.374925,
-0.095871,
-0.50978
],
[
2.370678,
-0.741031,
0.210755
],
[
1.494906,
0.804772,
-1.879397
],
[
-2.077985,
1.043666,
-0.581473
],
[
0.068042,
1.292385,
1.917551
],
[
-0.4... | [
[
-0.062563,
-0.032996,
-0.016458
],
[
-0.032996,
0.008982,
-0.005025
],
[
-0.016458,
-0.005025,
0.012357
]
] | true | null | null | null | null | null | 8.852174 | 2.604163 | null | CO_6499494290608545283600650 | 6499494290608545283600650499993734445642660484624750750038352269604167155863863275424848077889580810686788419477609844748061518257833755634337449932698849 | 1917492087865955039139672717966757200575064924518601327828134852160963586185749684749639945650448836625415223874849332899393117891324503053604489260391330 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
12.15705909,
14.80256304,
-3.64970842
],
[
12.94906713,
15.8128689,
-1.80522784
],
[
14.06897905,
16.7001138,
0.1016783
],
[
7.26654084,
16.32440056,
0.99045754
],
[
7.40606673,
15.85362374,
-1.99310345
],
[
12.4355653,
16.637... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_157",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_119",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1306"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9500810365280507708820742 | 950081036528050770882074222960285146237937287639332710807412841935752486575730252930766383620939521847995289067551778610051355128968808180171495341597030 | 2025-04-16T16:29:01 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -1,019.35171 | [
[
-3.185289,
0.99013,
-0.533151
],
[
-0.849837,
-1.41707,
0.60246
],
[
0.424329,
-0.464248,
-0.130631
],
[
-0.557908,
0.756901,
0.726385
],
[
-0.805545,
1.035386,
1.294135
],
[
-0.359085,
-0.09118,
-1.684642
],
[
1.2... | [
[
0.102839,
-0.008578,
0.007402
],
[
-0.008578,
0.066867,
0.001126
],
[
0.007402,
0.001126,
0.129847
]
] | true | null | null | null | null | null | 4.292649 | 1.605893 | null | CO_1196357328049930168441523 | 11963573280499301684415231353824952626690497283065762668689829988696922744580498947092283387297457053532489316149298007792607342726623515238903020166737825 | 1963336038452908415407559538985425246048118219914107081815419530795444767587087101842494799176517884516354052205367623213320174766709257088011578382790203 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
14.32154475,
15.2940232,
0.71598068
],
[
11.65130284,
15.44038494,
0.56790071
],
[
14.01222452,
16.91246794,
2.62833393
],
[
9.11144253,
15.23989678,
0.73990985
],
[
6.52457358,
15.28550463,
0.65210632
],
[
11.46294109,
16.780... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_191",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_258",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1445"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_3039540568329266456688007 | 3039540568329266456688007289966230640249003018251600683219305558928499489757647739122219628702558582704419735806225097866697162500781414808213141475958899 | 2025-04-16T18:06:57 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -645.67015 | [
[
-0.199137,
0.784596,
0.984914
],
[
0.996599,
-0.673524,
0.192601
],
[
-0.287343,
0.26945,
0.193741
],
[
-0.460442,
-0.131474,
-0.533099
],
[
-0.34251,
0.397584,
0.295585
],
[
-0.554964,
0.297489,
0.476108
],
[
0.15... | [
[
0.06313,
-0.006564,
0.000934
],
[
-0.006564,
0.052744,
0.002995
],
[
0.000934,
0.002995,
0.054598
]
] | true | null | null | null | null | null | 3.157494 | 1.137174 | null | CO_8115649045732698879468922 | 8115649045732698879468922368183237577180401918813238521901806097771213237462637234944315276714100613186443271149285975485315397168434737538817486956555020 | 2525720753669724537131159450796052753234553618349880791949296241665363884159725285856873300915099095598020263083456016241060431069230767599955516896935473 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.12685542,
-0.02387906,
6.78483671
],
[
-0.01921594,
1.61583164,
8.87805428
],
[
1.27629874,
0.57093642,
10.96352539
],
[
1.42570563,
2.1939561,
6.90467363
],
[
1.41327817,
3.58401536,
9.03595528
],
[
0.01868397,
2.71097151,
... | [
true,
true,
true
] | C18Cu144 | CCu8 | A8B | [
"C",
"Cu"
] | [
0.1111111111111111,
0.8888888888888888
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 162 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_125",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_508",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_508"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9639146511988447531242860 | 9639146511988447531242860047441396634160305517771170610149602600819270884838237231340925499851205985585641404383504879646852178979414668716260558404928383 | 2025-04-16T18:22:24 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -824.986837 | [
[
0.776043,
-0.742995,
-0.340291
],
[
-0.132976,
-0.27229,
1.167048
],
[
-0.7847,
-0.271345,
1.659564
],
[
1.823758,
-0.303522,
-0.467257
],
[
4.11516,
2.271409,
-1.361826
],
[
2.80816,
-1.297573,
-0.899197
],
[
1.23... | [
[
0.042803,
0.020202,
0.022457
],
[
0.020202,
0.051923,
0.011246
],
[
0.022457,
0.011246,
0.046372
]
] | true | null | null | null | null | null | 9.685379 | 2.884046 | null | CO_5868619694837888519070661 | 5868619694837888519070661790299878063519680901193901052408958484538529896105337116031624986301872023275308442184062403112311843538717241954625899676283636 | 5878757423749023653082389944840972519842760426221224535414079233299292994246826532074094749572198850516044913554694631746076710670280931954094042929264857 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
12.81805663,
15.16831743,
-2.86306818
],
[
12.61482655,
16.2042967,
-0.59088399
],
[
14.41721639,
16.99785424,
0.65884672
],
[
7.66237301,
16.19238987,
0.67699544
],
[
6.90067205,
15.37723635,
-2.06676086
],
[
11.7637801,
17.2... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_163",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_141",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1328"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9657481024338571596024285 | 9657481024338571596024285579176917932051079665876977605761373035544251397336744235373036782987456049496091813464389141614835999694887916435520096934762055 | 2025-04-16T21:09:01 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -533.75887 | [
[
0.081492,
0.179554,
-0.877065
],
[
0.574254,
0.427505,
-0.503386
],
[
0.792236,
-0.794513,
1.498718
],
[
-0.937817,
0.619047,
-0.097908
],
[
-0.188699,
0.154433,
-1.175786
],
[
0.317001,
0.641794,
-0.743473
],
[
-0... | [
[
0.02999,
0.00185,
-0.001766
],
[
0.00185,
0.033317,
0.000497
],
[
-0.001766,
0.000497,
0.039705
]
] | true | null | null | null | null | null | 2.826591 | 1.105552 | null | CO_7019302498815143708861535 | 7019302498815143708861535071673461349425131003916010281359638245157825760583587146458706827830235282786665546622069248870282277372694706660422882605565966 | 10675368738651501276613425855342411890595964798088210550832627424458536095930858298642443438067278056043641923172856611173212319490433764459016349003086576 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.11448582,
-0.05487583,
6.73333368
],
[
0.06849505,
1.42613633,
9.22695698
],
[
1.21863447,
0.73425527,
11.13273241
],
[
1.44047914,
2.00530008,
6.99934633
],
[
1.55933134,
3.48799376,
9.18644192
],
[
-0.00936709,
2.81654508,... | [
true,
true,
true
] | C6Cu144 | CCu24 | A24B | [
"C",
"Cu"
] | [
0.04,
0.96
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 150 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_37",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_150",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_150"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9771683412050521963792146 | 9771683412050521963792146816490604974531190807020489961657622416989097520403208833134499306008808107965378642354387607368536082613152211147635043906732253 | 2025-04-16T20:24:25 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -536.224733 | [
[
0.018427,
0.516513,
-0.379578
],
[
1.06636,
-0.801811,
1.08269
],
[
-1.321944,
0.298109,
-0.846452
],
[
0.442821,
0.090163,
-0.555372
],
[
0.25862,
0.022833,
-0.445158
],
[
-0.48463,
0.406533,
-0.178918
],
[
0.0732... | [
[
0.046898,
-0.006451,
0.007116
],
[
-0.006451,
0.037234,
0.002832
],
[
0.007116,
0.002832,
0.035789
]
] | true | null | null | null | null | null | 3.799883 | 1.149402 | null | CO_1154901872338446993270594 | 11549018723384469932705940391935383739425605398241128856667006584319464226011023193128725001802497450227726013699824621665587053720466272541787242288720354 | 12937559473523070914669946411647926433221574084443148688560844265542050412928254721543388817308557965193018526883816072221868174432431994223288079962571772 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.17522754,
-0.03188949,
6.74184021
],
[
-0.04041346,
1.58119821,
8.85133111
],
[
1.34332067,
0.57008659,
10.99721499
],
[
1.3959132,
2.19808358,
6.90397128
],
[
1.39718003,
3.55735686,
9.06468995
],
[
0.02177306,
2.68935681,
... | [
true,
true,
true
] | C6Cu144 | CCu24 | A24B | [
"C",
"Cu"
] | [
0.04,
0.96
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 150 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_47",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_191",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_191"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9769874580310254895719471 | 9769874580310254895719471169213749692036711952078516735742576060347016918081247316410943360002591817118817749754790896269281653290258469615806281976642458 | 2025-04-16T20:28:34 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -534.356411 | [
[
0.227068,
0.120352,
0.302435
],
[
-1.571542,
-0.500699,
-1.029436
],
[
0.538194,
0.135572,
0.776263
],
[
-0.436263,
0.360871,
-0.213204
],
[
-0.06617,
0.461038,
0.474046
],
[
1.433639,
0.207584,
-0.210782
],
[
1.15... | [
[
0.027689,
-0.004082,
0.008237
],
[
-0.004082,
0.040432,
0.005151
],
[
0.008237,
0.005151,
0.031058
]
] | true | null | null | null | null | null | 4.317924 | 1.122744 | null | CO_1132960991034733997253848 | 11329609910347339972538483032034998723465550797883640402932422965108726700743767842805947727239327944893887872340723356311513531493193880855141046707769234 | 5861779947085668078590179239922783067848921412457614488928413481785560234822664013930708249965397052355199747833572271806541894688659778341695617063484922 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.02519124,
0.08149727,
6.70293141
],
[
0.23286911,
1.50958748,
8.99094159
],
[
1.21240236,
0.62731218,
11.02861119
],
[
1.30608276,
2.22479261,
6.71590101
],
[
1.33424938,
3.61049024,
8.97261792
],
[
-0.10686102,
2.78358297,
... | [
true,
true,
true
] | C6Cu144 | CCu24 | A24B | [
"C",
"Cu"
] | [
0.04,
0.96
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 150 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_44",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_182",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_182"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9795146382680036104458037 | 9795146382680036104458037038209017663685323666466561560657732792055057034762252161293094748962983920665964559087434833634023732764436731763875581548371061 | 2025-04-16T17:10:24 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -559.29493 | [
[
-0.193991,
0.585364,
-0.682623
],
[
-0.715354,
-0.548988,
0.542118
],
[
-0.345753,
0.233713,
0.910282
],
[
0.838136,
0.360849,
-0.418878
],
[
0.433604,
-0.061036,
-0.398025
],
[
0.904395,
0.632393,
-0.231827
],
[
0... | [
[
0.025311,
0.002257,
-0.001602
],
[
0.002257,
0.033322,
0.001963
],
[
-0.001602,
0.001963,
0.035565
]
] | true | null | null | null | null | null | 3.977434 | 1.252802 | null | CO_1232203586397583612672210 | 12322035863975836126722106828118944115555990813896177059220940391292535014515964602385090982387309757570984641925163656590616425057174306594290589845081212 | 2983054111700815012227413763189302805063512135011872425966336201811635764344455404544628496631703999935678810441346129283201330706089696085147559658191172 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.08758853,
-0.1102409,
6.71511413
],
[
0.19731934,
1.61666218,
8.88348936
],
[
1.48634766,
0.66286567,
10.93295828
],
[
1.06345712,
2.17010645,
6.88046348
],
[
1.38513809,
3.74974356,
8.79513059
],
[
0.16295248,
2.86458703,
... | [
true,
true,
true
] | C9Cu144 | CCu16 | A16B | [
"C",
"Cu"
] | [
0.058823529411764705,
0.9411764705882353
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 153 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_86",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_350",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_350"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9880816338765764548938585 | 9880816338765764548938585680384364677005057982485481041398231865942327503421862536454110759301594840930558106564107077396034025550223529288667422945334599 | 2025-04-17T17:45:49 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -516.322797 | [
[
0.072298,
0.667952,
0.45233
],
[
0.428629,
0.12764,
0.632729
],
[
-1.178522,
0.640021,
-0.936008
],
[
0.02396,
-0.672899,
0.526613
],
[
0.080642,
0.259654,
-1.104824
],
[
-1.487702,
0.35948,
0.177515
],
[
-0.225854... | [
[
0.040275,
-0.002691,
0.003001
],
[
-0.002691,
0.036286,
0.003756
],
[
0.003001,
0.003756,
0.023198
]
] | true | null | null | null | null | null | 2.682585 | 1.163255 | null | CO_1259555121117714236690520 | 1259555121117714236690520214461432910733008963713901028596549521717088977432054594730663085742908095371160985639078289956379064491954680363059867686329220 | 9655232295364258112388864321294186512990156292723366571427987676149786954423437642382065845081203082372963915986153094039181503873628800581669801800588943 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.17325294,
-0.10701427,
6.57084277
],
[
0.04981997,
1.50975486,
8.78730185
],
[
1.32898048,
0.54490876,
11.09131946
],
[
1.32060313,
2.33423429,
6.86481623
],
[
1.39772822,
3.56848478,
9.01558906
],
[
0.12448414,
2.67915228,
... | [
true,
true,
true
] | C4Cu144 | CCu36 | A36B | [
"C",
"Cu"
] | [
0.02702702702702703,
0.972972972972973
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 148 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_33",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_133",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_133"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_9904418497033377553808033 | 9904418497033377553808033676867644563561067405981283446369350170633436495665265644316590529037614651066697500560159221875477621308367054976152738747613063 | 2025-04-16T18:10:42 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -538.99226 | [
[
-0.653588,
0.014579,
-1.039676
],
[
0.681495,
0.678632,
0.705119
],
[
1.780374,
-0.074529,
-0.981908
],
[
0.29568,
-0.064831,
-0.169898
],
[
-0.308447,
-0.259823,
-0.104531
],
[
-0.19911,
0.536634,
-1.335013
],
[
0... | [
[
0.03243,
-0.002489,
-0.00279
],
[
-0.002489,
0.036202,
0.000929
],
[
-0.00279,
0.000929,
0.036804
]
] | true | null | null | null | null | null | 3.057086 | 1.173445 | null | CO_3872626063230094804824462 | 387262606323009480482446220591535419517814349388554792144567829423297729299439984702735235245831481701800712717885502181914685057188513775039693812682536 | 3758178636268942973009843948200694796391142418432004154816900910876384045714205428595912489896908033947550604198959986195265267347993696069962279976243600 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.20443658,
-0.08721402,
6.91880291
],
[
0.07723487,
1.34367197,
8.94170178
],
[
1.1921923,
0.65368918,
11.18903834
],
[
1.26691488,
2.08567053,
6.71649667
],
[
1.47843824,
3.54472383,
8.9777817
],
[
0.02257718,
2.80329537,
... | [
true,
true,
true
] | C7Cu144 | C7Cu144 | A144B7 | [
"C",
"Cu"
] | [
0.046357615894039736,
0.9536423841059603
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 151 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_97",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_392",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_392"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_3188652837085608910569481 | 3188652837085608910569481532508882874282830110257106602335790476705059767082690767888197529474401487736173173333754337947104209146068627671578474097187671 | 2025-04-16T20:19:02 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -524.929641 | [
[
-0.112203,
0.439032,
-0.376344
],
[
-0.326618,
-0.609545,
-1.616842
],
[
0.585518,
0.382772,
-0.222516
],
[
-0.107736,
0.410727,
-0.836964
],
[
-0.034117,
0.404823,
-1.234883
],
[
0.370431,
-0.549726,
1.023809
],
[
... | [
[
0.03085,
0.007384,
-0.001983
],
[
0.007384,
0.043353,
0.003694
],
[
-0.001983,
0.003694,
0.029107
]
] | true | null | null | null | null | null | 3.403868 | 1.179053 | null | CO_2617647698561219588520596 | 2617647698561219588520596043847806865046451850101885174530201586709977507260960275501209405448287730411606431259621161679370306035766011044899227274771862 | 8189634621805321264705277116068741825416475056100586451756254191850049331884089905967573248919020679038586370596522988794966810973971079902563342598656832 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.06432448,
-0.16551389,
6.64657004
],
[
0.26652095,
1.37181868,
9.2875278
],
[
1.34917506,
0.69425077,
11.34430257
],
[
1.21715492,
2.05538928,
7.01527966
],
[
1.32377594,
3.52865238,
9.01173324
],
[
0.08847395,
2.96564413,
... | [
true,
true,
true
] | C5Cu144 | C5Cu144 | A144B5 | [
"C",
"Cu"
] | [
0.03355704697986577,
0.9664429530201343
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 149 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_72",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_290",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_290"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_3210030884599146063297885 | 3210030884599146063297885003085249923017747294022447556598152388978712569378731532998097450272279330861249345188727044851468453285023736650875009106002561 | 2025-04-16T18:01:58 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -534.955362 | [
[
-0.536355,
0.245452,
-0.405031
],
[
0.183964,
-0.786586,
1.07588
],
[
-1.165816,
0.572326,
0.608762
],
[
0.323616,
-0.222753,
0.565503
],
[
-0.214605,
0.34155,
-0.691956
],
[
-1.181359,
0.101126,
0.001656
],
[
-0.4... | [
[
0.042252,
-0.002826,
0.00347
],
[
-0.002826,
0.04036,
0.000376
],
[
0.00347,
0.000376,
0.032955
]
] | true | null | null | null | null | null | 2.725346 | 1.141687 | null | CO_5049874672221198408441588 | 504987467222119840844158853694888176308495533209433544140677033978022268121406331097962749870778474114658123181285488340274323004756659050418377338353345 | 6785728884558157004628203934094797457076005661163800774289263183163525908684080807491826702522113567223466468939529221758006766437875329760325128701329676 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.19185391,
-0.05867681,
6.63306499
],
[
0.01159278,
1.55613959,
8.7841337
],
[
1.3606621,
0.53683053,
11.02218129
],
[
1.36215369,
2.27460138,
6.86674834
],
[
1.41283599,
3.53690969,
9.06795453
],
[
0.03781449,
2.69225896,
... | [
true,
true,
true
] | C6Cu144 | CCu24 | A24B | [
"C",
"Cu"
] | [
0.04,
0.96
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 150 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_46",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_189",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_189"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_3710135504550935175916681 | 3710135504550935175916681322810353843116876168808028692651514758819184968588777344707009597489711800514926862516945311078757576669184563857600911779441591 | 2025-04-16T18:31:06 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -487.22012 | [
[
-0.537465,
-0.531712,
0.866032
],
[
0.256538,
0.429974,
-1.328421
],
[
1.146119,
0.406478,
-0.00598
],
[
-0.429511,
0.196123,
-0.138835
],
[
0.098819,
-0.587687,
-0.162632
],
[
-0.372729,
0.55823,
-0.451625
],
[
-0... | [
[
0.042785,
0.002711,
-0.000692
],
[
0.002711,
0.023627,
0.002748
],
[
-0.000692,
0.002748,
0.036143
]
] | true | null | null | null | null | null | 2.724294 | 1.106503 | null | CO_8798702106849634960410017 | 8798702106849634960410017948043620424672133193336473251203568826377843053508829437182571994930456315870962087586437399631760957647869917994504960631521140 | 11510894501271824413671552483541450440751487180432169548395517741502536408138410570253165157926763786961178095025373355394916686543933885844723653899838904 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.29596601,
0.0164976,
6.87993984
],
[
0.10261888,
1.32339999,
9.08622904
],
[
1.3104152,
0.57510633,
11.14984201
],
[
1.42256943,
2.11671605,
6.62065436
],
[
1.33716432,
3.54599475,
9.06273769
],
[
0.14284345,
2.78789811,
... | [
true,
true,
true
] | CCu144 | CCu144 | A144B | [
"C",
"Cu"
] | [
0.006896551724137931,
0.993103448275862
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 145 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_51",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_208",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_208"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_3707504435907196742160388 | 3707504435907196742160388352865906718670911340919156913995160344991281774682013350369534724743638172235569779523181767739323194162429567793545643277783472 | 2025-04-16T17:41:42 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -559.382542 | [
[
0.537424,
0.067725,
0.833461
],
[
-1.506995,
-0.098379,
-0.299361
],
[
0.415424,
0.431921,
1.101984
],
[
-1.297913,
0.185105,
-0.132797
],
[
0.427609,
0.247004,
-1.254952
],
[
0.676084,
-0.114195,
0.736142
],
[
0.5... | [
[
0.029626,
0.00031,
0.001928
],
[
0.00031,
0.03566,
0.003298
],
[
0.001928,
0.003298,
0.033153
]
] | true | null | null | null | null | null | 2.805159 | 1.195363 | null | CO_4569677337508765346808488 | 4569677337508765346808488248799740800443310594418154798527745695555449529827053254175110930038560936358552132081368642778909587822960531531082834596957403 | 7559791638437337899595316685485179933268762302048562688588032709499658280424987146052453170270883859791856436251021786672187991890940674727570235348649679 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.06688951,
0.04321422,
6.60048214
],
[
0.27159743,
1.52921858,
8.93685459
],
[
1.21109831,
0.62642256,
11.04280202
],
[
1.39451865,
2.25769727,
6.71796415
],
[
1.39635784,
3.65615751,
9.00291524
],
[
-0.10110039,
2.78237964,
... | [
true,
true,
true
] | C9Cu144 | CCu16 | A16B | [
"C",
"Cu"
] | [
0.058823529411764705,
0.9411764705882353
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 153 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_90",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_365",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_365"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_3766341653060434617009122 | 37663416530604346170091220809450829226059292629163326923356077556511808048401152926750887989389489385812105013264851679817979167445014757828351841355092 | 2025-04-16T20:44:11 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -536.207233 | [
[
-0.290581,
0.317078,
0.615728
],
[
-0.508599,
0.282891,
-0.182868
],
[
-0.560485,
0.677331,
-1.07647
],
[
-0.529037,
-1.64374,
0.570291
],
[
-0.015026,
-0.249105,
-0.147626
],
[
-0.556367,
0.150491,
0.40122
],
[
-0... | [
[
0.024521,
-0.003541,
0.003688
],
[
-0.003541,
0.034949,
0.003831
],
[
0.003688,
0.003831,
0.025972
]
] | true | null | null | null | null | null | 4.923047 | 1.12521 | null | CO_5804517627117814210953502 | 5804517627117814210953502148507033992297943571013405019525224551531902353661883472037302333388464145689830571199791824342962211477028166812447747905545433 | 7026664585728164353614757857604888531164010660779556084204893784423154123584300708223962528358437417313565554415228911375418521673025294206148460086115815 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.18158713,
-0.08666196,
6.57270323
],
[
0.10818865,
1.48610933,
8.83228658
],
[
1.24355828,
0.54724612,
11.08048502
],
[
1.35162703,
2.37352418,
6.86375928
],
[
1.39771357,
3.61172508,
8.98001892
],
[
0.02119488,
2.70986463,
... | [
true,
true,
true
] | C6Cu144 | CCu24 | A24B | [
"C",
"Cu"
] | [
0.04,
0.96
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 150 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_45",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_186",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_186"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_3293864156475296781050057 | 3293864156475296781050057439433289285200895138869256731573781852204002490287678925670740103069290723354667378914156887892937909277801529478511279351711907 | 2025-04-16T17:11:24 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -534.544601 | [
[
0.306179,
-0.268018,
-0.518913
],
[
0.355077,
-0.491293,
-0.789168
],
[
-1.429767,
-0.774468,
1.065207
],
[
-0.622242,
-0.404583,
-1.270648
],
[
-0.042543,
0.063279,
0.897685
],
[
0.228497,
0.539749,
0.390814
],
[
... | [
[
0.023638,
0.002981,
-0.003387
],
[
0.002981,
0.02902,
0.002216
],
[
-0.003387,
0.002216,
0.024141
]
] | true | null | null | null | null | null | 8.146325 | 1.183441 | null | CO_8689121260920506378805308 | 8689121260920506378805308333052617565156658215493488914567769866037877253426618976924990252549045176883183910482030865785248710694462486713264646968455430 | 11851276039080566785216159066102582399590563094450621562471219228326433399309122765904771372996040942512558497227459564013868018302808233546105460189474692 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.14691645,
0.01015094,
6.7200487
],
[
0.02497145,
1.38427875,
9.11097501
],
[
1.42941202,
0.75290279,
11.14033035
],
[
1.53150225,
2.06665442,
7.19464075
],
[
1.3444662,
3.53456346,
8.9735313
],
[
-0.05244043,
2.72408814,
... | [
true,
true,
true
] | C6Cu144 | CCu24 | A24B | [
"C",
"Cu"
] | [
0.04,
0.96
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 150 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_39",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_159",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_159"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_3341612359911093616919035 | 3341612359911093616919035132870171545802679373643928051775015756329492078538791725750609777374760861151567216223374191884926689110396455794627897388346770 | 2025-04-16T21:27:46 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -645.717988 | [
[
0.263094,
-0.229356,
-0.123457
],
[
-1.045466,
1.463628,
-1.295102
],
[
-0.064804,
0.311455,
-0.426486
],
[
1.119439,
-0.176857,
1.160626
],
[
0.655801,
0.127414,
-0.320063
],
[
0.618256,
-0.580172,
1.387343
],
[
-... | [
[
0.021659,
-0.001712,
0.003882
],
[
-0.001712,
0.025222,
-0.005749
],
[
0.003882,
-0.005749,
0.028843
]
] | true | null | null | null | null | null | 4.600288 | 1.230344 | null | CO_1260362349615029126807438 | 12603623496150291268074386759857940250103924770733850068337829842733953956666934634704909384607221111023706302204293600755486273874345632761668478819044503 | 11276413040164093174012468416524274440865998834586104328528443738186109391272536925534822766355021496087393822699772055263651151980945820804759469758543393 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
-0.15899503,
0.10736513,
6.4430393
],
[
0.03962783,
1.24603822,
8.90865507
],
[
1.26502284,
0.77074,
10.98929505
],
[
1.1516023,
2.19577102,
6.68379636
],
[
1.28019629,
3.61783899,
8.88758777
],
[
0.07077233,
2.95216524,
1... | [
true,
true,
true
] | C18Cu144 | CCu8 | A8B | [
"C",
"Cu"
] | [
0.1111111111111111,
0.8888888888888888
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 162 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_120",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_489",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_489"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_4049277919422880524023992 | 4049277919422880524023992223344821911059578993503130026817800000481369270129969092696233427968765428584525285488790303266360372718764170213399444353971248 | 2025-04-16T18:29:13 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -779.479586 | [
[
-1.045355,
0.458098,
1.822087
],
[
-0.728276,
0.354829,
-0.185143
],
[
-1.660297,
-0.60171,
2.435024
],
[
0.933328,
-2.99902,
0.444596
],
[
-2.992614,
0.018236,
2.141834
],
[
0.455744,
4.92912,
0.529909
],
[
-1.181... | [
[
-0.018481,
-0.007188,
0.004987
],
[
-0.007188,
-0.015923,
0.006101
],
[
0.004987,
0.006101,
-0.033038
]
] | true | null | null | null | null | null | 8.548907 | 2.758008 | null | CO_1750526327897315552538924 | 1750526327897315552538924311853849979182161008327018197640705450044724132516254491629831010055313746663073015109568066398897935854080373915178067126026518 | 114759685123685159238263009279698628221297271145139678427896833089847286114687615892261022019017603209716494767232456273279846701080634421746465354766839 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
11.91653757,
13.92938891,
-2.72232445
],
[
13.54143122,
15.8618911,
-2.26169516
],
[
15.48184328,
15.74672252,
-0.32547597
],
[
8.12627792,
16.77923489,
1.78629412
],
[
7.50696044,
15.55511702,
-2.60823807
],
[
12.03206995,
16... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_136",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_33",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1220"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_4022405563663259364123646 | 4022405563663259364123646532603765784054491540567089988007227318543461315311591448187033563039612448853576548456633146324486927333536387137529813628267000 | 2025-04-16T16:06:20 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -497.084106 | [
[
-0.649659,
-0.718458,
-0.520657
],
[
-0.463901,
0.541616,
-1.481455
],
[
0.870474,
0.212408,
0.476482
],
[
-0.026939,
0.253517,
0.128721
],
[
-0.127074,
-0.204551,
0.7272
],
[
-0.604277,
0.714308,
0.656027
],
[
-0.... | [
[
0.036156,
0.008862,
-0.001144
],
[
0.008862,
0.033771,
0.003166
],
[
-0.001144,
0.003166,
0.029572
]
] | true | null | null | null | null | null | 4.799994 | 1.175932 | null | CO_4308671188192418675193315 | 4308671188192418675193315945077481483670298596560215128520556687701355433767581470430841196730806525146824093661639241952119771016270714203296967322956157 | 395553864433860017400059217412121254709821807017666861775921261911451008291977137717415050939339747149608435702847582234486443906928137130013597550218549 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.18826334,
0.08584016,
6.73628589
],
[
0.1104589,
1.29074265,
8.99981605
],
[
1.23710939,
0.67273303,
11.10144095
],
[
1.26473917,
2.15018096,
6.6175284
],
[
1.35593432,
3.60175659,
8.78350196
],
[
0.13076198,
2.80883837,
... | [
true,
true,
true
] | C2Cu144 | CCu72 | A72B | [
"C",
"Cu"
] | [
0.0136986301369863,
0.9863013698630136
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 146 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_2",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_9",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_9"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_4066027102434133165737248 | 4066027102434133165737248870773811250342517327791085396907680145564461256750562449662906523827187845875039422311542331660700240501918457057115331143830137 | 2025-04-16T17:44:15 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -890.933211 | [
[
2.677691,
-1.40138,
0.11596
],
[
4.455261,
-0.864426,
-2.424909
],
[
-1.315259,
-0.477371,
4.369558
],
[
-3.271414,
0.220803,
-1.395837
],
[
1.262849,
1.065487,
-0.272061
],
[
0.199108,
0.864291,
1.323371
],
[
-1.6... | [
[
0.174906,
0.000273,
-0.012138
],
[
0.000273,
0.182677,
-0.011478
],
[
-0.012138,
-0.011478,
0.171214
]
] | true | null | null | null | null | null | 10.473501 | 2.762291 | null | CO_1295940872947251286876725 | 12959408729472512868767254931090393663877625005631235159976293476444011096739372970824710280758147256745416534341835366396402709067669800315815254285584634 | 12242595442052560371883207001349653955088354868006581065427239865410659175892259242705607796125999854865936675254849182078843254369237963308209149441639246 | [
[
15.35489983812747,
0,
0
],
[
0,
17.61661020187422,
0
],
[
0,
0,
60
]
] | [
[
13.60231646,
15.61919779,
-0.81828476
],
[
11.67747066,
15.77845613,
0.59998504
],
[
14.19286505,
16.84538248,
1.51810501
],
[
9.60371176,
15.51049935,
0.30053939
],
[
6.50556605,
15.2447271,
-0.22186853
],
[
11.33271716,
17.1... | [
true,
true,
true
] | Cu288 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 288 | 1 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_178",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_201",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1388"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_4111563515502247054582019 | 411156351550224705458201959085072656633542938131367898607177594441169164248535338977561383580944774441885461856534733294883357708045816033061332613758887 | 2025-04-16T20:40:07 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -645.417028 | [
[
-0.500288,
0.782802,
0.059345
],
[
-1.868863,
0.176118,
-1.281997
],
[
1.072698,
1.268292,
0.542587
],
[
-0.949025,
-0.985542,
0.71113
],
[
-0.447351,
-0.06204,
-0.348188
],
[
0.746347,
-0.535588,
0.925091
],
[
0.1... | [
[
0.023148,
-0.002478,
0.003585
],
[
-0.002478,
0.050935,
0.005402
],
[
0.003585,
0.005402,
0.039241
]
] | true | null | null | null | null | null | 4.441565 | 1.334792 | null | CO_6999578870033408932590271 | 6999578870033408932590271037909698419094467158506479608879400095780128924088508733772244237615444047824362172110452835517398473465958338533154363006533243 | 5463329783948482239215146810370269682413118283579806351260331866610893705517485474852153116727618176307905745619026171801849894754931409518358660347392484 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.11713066,
-0.02754188,
6.52585504
],
[
0.22007902,
1.50170044,
8.92245282
],
[
1.10411645,
0.48268194,
11.04745305
],
[
1.35283699,
2.35767097,
6.78296909
],
[
1.35637831,
3.6855047,
8.91856993
],
[
-0.09637756,
2.79226469,
... | [
true,
true,
true
] | C18Cu144 | CCu8 | A8B | [
"C",
"Cu"
] | [
0.1111111111111111,
0.8888888888888888
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 162 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_122",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_500",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_500"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_4124893709894449598154402 | 4124893709894449598154402453362928121256778899153316105942006433990257448971649673382027262113808517249617468286505396731544693779390731710906057187582677 | 2025-04-16T18:56:45 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -506.272296 | [
[
-0.439746,
0.080146,
0.288223
],
[
-0.371241,
-1.495596,
0.401052
],
[
-0.622326,
0.363545,
0.459372
],
[
1.114082,
0.737706,
-0.370861
],
[
0.130573,
0.059459,
-0.466684
],
[
0.60692,
0.349835,
0.815061
],
[
1.036... | [
[
0.029307,
-0.00043,
-0.000874
],
[
-0.00043,
0.041916,
-0.000993
],
[
-0.000874,
-0.000993,
0.045813
]
] | true | null | null | null | null | null | 2.918111 | 1.160439 | null | CO_2956129432892602471287749 | 2956129432892602471287749448326560239158945511764561085194995308000161565682967507334700716534445275968468633171834652062964487584041211825252803756470610 | 10319928095408808129545063656547732176663595805886957031860086277460097318190606243857722790785937194821392905398332303121664224238401082783694270198949845 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.0509766,
-0.09684962,
6.79121701
],
[
0.09881485,
1.48786247,
9.13467605
],
[
1.43541453,
0.68296422,
11.02101076
],
[
1.07878616,
2.05671946,
6.9085245
],
[
1.40332387,
3.56713387,
8.92687755
],
[
0.08793866,
2.91896008,
... | [
true,
true,
true
] | C3Cu144 | CCu48 | A48B | [
"C",
"Cu"
] | [
0.02040816326530612,
0.9795918367346939
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 147 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_16",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_63",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_63"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_4219243495227325791077374 | 421924349522732579107737438246332439330376857131233279085759056354418131516919770329092030327601681445640933544487508399639684839862343347366587114734419 | 2025-04-16T20:42:07 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -559.079605 | [
[
0.030007,
-0.410227,
-1.205229
],
[
0.22062,
1.1623,
0.100298
],
[
1.396893,
-0.576801,
-0.762364
],
[
-0.015036,
0.945931,
-0.129861
],
[
0.091109,
-0.603295,
-1.080342
],
[
-0.168772,
0.918664,
1.061766
],
[
0.85... | [
[
0.032601,
0.004028,
-0.000785
],
[
0.004028,
0.023612,
-0.009617
],
[
-0.000785,
-0.009617,
0.039454
]
] | true | null | null | null | null | null | 2.741044 | 1.180455 | null | CO_5068602503667290475981716 | 5068602503667290475981716605777615590715120024100263676094289923491235999873805703586293074799904240323258666625380498588111521422146196991435158941428652 | 12118505749417185492992362507063740556519225716526853326670800520200505277846523861047279718023564877319568088207481535043558744796037537948006841555524091 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.17190922,
0.05935611,
6.81547074
],
[
0.09027067,
1.33278172,
8.79585274
],
[
1.28683851,
0.89947379,
11.0988924
],
[
1.40117749,
2.14883302,
6.80363268
],
[
1.43394975,
3.6982234,
9.07724974
],
[
0.07988534,
2.85927564,
... | [
true,
true,
true
] | C9Cu144 | CCu16 | A16B | [
"C",
"Cu"
] | [
0.058823529411764705,
0.9411764705882353
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 153 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_80",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_328",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_328"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_4421815193378842967932380 | 4421815193378842967932380613713248968692496270062318485422622473087887699525570256648424178816671783423314848813505788618532789133933585241601117851726170 | 2025-04-16T21:13:01 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -510.310833 | [
[
-1.075728,
-0.329494,
-0.307051
],
[
-0.157666,
-0.049184,
0.698719
],
[
0.670665,
-0.765694,
-0.25522
],
[
-0.487212,
1.159537,
-1.184713
],
[
-0.48267,
0.776152,
1.418566
],
[
0.150369,
0.42876,
-0.901817
],
[
0.... | [
[
0.0582,
-0.004448,
0.003634
],
[
-0.004448,
0.041339,
-0.000434
],
[
0.003634,
-0.000434,
0.071592
]
] | true | null | null | null | null | null | 2.671589 | 1.128794 | null | CO_1109062062795524315013672 | 11090620627955243150136725704637490480753014839721802075611608822676568901768079674827901956949596076446309790110530442155831682758245926558429359823366432 | 11400230774175924874343798569964413001488581074070924776589189303363648857389418614164299819319235739282997514993204832425813843364398886980505001033652470 | [
[
15.027817947,
0,
0
],
[
0,
17.3526203058,
0
],
[
0,
0,
60.4826132711
]
] | [
[
0.12995486,
0.00950033,
6.88802613
],
[
0.0569906,
1.46903792,
8.87939937
],
[
1.20181695,
0.7338949,
10.97508092
],
[
1.37730187,
2.06704036,
6.91000002
],
[
1.316608,
3.55807581,
8.86897946
],
[
-0.00070815,
2.8382544,
1... | [
true,
true,
true
] | C3Cu144 | CCu48 | A48B | [
"C",
"Cu"
] | [
0.02040816326530612,
0.9795918367346939
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 147 | 2 | 3 | [
1,
1,
1
] | [
"Carbon_Cluster_Testing_Set_22",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_89",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_89"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/2360/MD_5085563091843178930982360.json | null | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.