OC20 S2EF -- Open Catalyst 2020-- ColabFit
Collection
Datasets from Meta's OC20 -- Structure to Energy/Forces task -- ColabFit format
•
7 items
•
Updated
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000030407361156311972908
|
10000304073611563119729084963749081661351858285002864780300322272152647935195377601767078924161938225701239296774464914578004935796211360787090065496338771
| 2025-04-16T16:44:56
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -441.398405
|
[
[
0.00257718,
1.20071743,
2.2777169
],
[
0.17814174,
0.0868853,
-0.23323936
],
[
-0.02008078,
-0.18747432,
0.01737979
],
[
-0.03908471,
0.04598677,
0.02633668
],
[
0.13821991,
-0.16274246,
-0.64015555
],
[
0.00514112,
0.18785338,
1.3239937
],
[
-0.06278164,
-0.19052516,
0.20827148
],
[
-0.01979501,
0.1351615,
-0.04796524
],
[
-0.00067859,
1.22392644,
2.28712384
],
[
-0.09724578,
0.05230185,
-0.15952443
],
[
0.0291527,
-0.18834243,
-0.0317966
],
[
0.01098508,
0.25871759,
0.16565389
],
[
-0.07504274,
0.0882885,
-0.41597584
],
[
0.00082116,
0.17925327,
1.31354446
],
[
-0.12108409,
0.13163182,
-0.051017
],
[
0.02358945,
0.12229649,
-0.05029871
],
[
0.00037879,
1.21811511,
2.28408386
],
[
-0.06463091,
0.08650711,
-0.31924745
],
[
-0.02223022,
-0.2332592,
-0.00395977
],
[
-0.07736762,
0.06519591,
0.02377854
],
[
-0.18703407,
-0.16210485,
-0.18777894
],
[
-0.00570726,
0.17459293,
1.31860638
],
[
-0.09822173,
-0.09701633,
0.09046179
],
[
-0.01964921,
0.16152626,
-0.02515286
],
[
0.02103586,
0.10747853,
0.46427182
],
[
-0.00042654,
-2.74112791,
-1.26347779
],
[
0.17513751,
0.08711501,
0.01418476
],
[
0.00082247,
0.06814375,
0.10094617
],
[
-0.00462365,
0.15459208,
-0.09491378
],
[
-0.01106767,
-0.0709245,
0.12851809
],
[
-0.00484584,
-0.10945012,
-0.29420696
],
[
-0.3426282,
-0.04377957,
-0.35000972
],
[
-0.14830906,
0.10692645,
0.17242762
],
[
0.0009475,
1.27390484,
-1.70561529
],
[
0.15745649,
-0.00535956,
-0.00167492
],
[
-0.00307456,
-0.09113674,
0.11360885
],
[
-0.00354372,
0.11874178,
0.4180711
],
[
-0.00102124,
-2.75368759,
-1.28955437
],
[
0.07679645,
-0.15075108,
0.16375715
],
[
0.01197765,
0.06647113,
0.09206807
],
[
-0.00172889,
0.16236176,
-0.08493905
],
[
-0.22093834,
-0.1462836,
0.00570984
],
[
0.00569251,
-0.11066481,
-0.30009445
],
[
0.21575059,
-0.03489653,
-0.91946723
],
[
-0.07762615,
-0.1202107,
-0.02493262
],
[
-0.0017336,
1.27793446,
-1.69709033
],
[
0.20318567,
0.08035466,
-0.06909157
],
[
0.01294014,
-0.12641936,
-0.01484749
],
[
-0.01413039,
0.1404845,
0.52456286
],
[
0.00050668,
-2.75220781,
-1.27065605
],
[
-0.05160579,
-0.00555246,
-0.17216452
],
[
-0.00411419,
0.09142006,
0.07357768
],
[
0.0068863,
0.16030084,
-0.08201689
],
[
0.22866247,
0.11183318,
-0.06983191
],
[
-0.00214368,
-0.10465507,
-0.29411824
],
[
-0.09613094,
-0.0882209,
0.15800919
],
[
0.06257712,
0.0927307,
0.15880795
],
[
0.00063837,
1.27619705,
-1.70067479
],
[
-0.03084431,
-0.28124324,
-0.02470789
],
[
0.01899907,
-0.07471794,
-0.03501983
],
[
0.47330253,
-0.00704555,
0.46367282
],
[
0.12209178,
0.09076632,
-0.00788773
],
[
-0.02876486,
0.13038789,
-0.15317971
],
[
-0.15561777,
0.06070364,
-0.18082038
],
[
-0.28498335,
-0.15646701,
-0.07352599
],
[
0.21612282,
0.1184605,
-0.04851401
]
] | null | null | null | null | null | -0.50873
| null | 3.040682
| 0.626518
| null |
CO_1051888558422536680578258
|
105188855842253668057825823636395355346895055972789483598289551312419481320240712593863768481983175924561588795470242944531399386672246784718157891417482
|
10569602095728260665934841679700105768766739183267468153791478990061717492956110822788054699829418426830020620874768468859043572918283754787749977635484714
|
[
[
10.32316143,
0,
0
],
[
0,
9.45100327,
-3.3795918
],
[
0,
0,
38.2557067
]
] |
[
[
0.86026342,
5.91345267,
10.77297397
],
[
0.86026342,
1.18795104,
18.83872112
],
[
2.58079036,
3.5375506,
17.72718968
],
[
1.5996837,
9.05766064,
23.12009395
],
[
0.86026342,
7.92654444,
17.43467305
],
[
0.86026342,
3.2010428,
12.74851771
],
[
2.81218443,
1.40526571,
24.19084315
],
[
2.58079036,
6.24996047,
15.75164595
],
[
4.3013173,
5.91345267,
10.77297397
],
[
4.3013173,
1.18795104,
18.83872112
],
[
6.02184413,
3.5375506,
17.72718968
],
[
5.73433356,
9.11284703,
22.06725985
],
[
4.3013173,
7.92654444,
17.43467305
],
[
4.3013173,
3.2010428,
12.74851771
],
[
6.06408961,
1.4273372,
23.45286912
],
[
6.02184413,
6.24996047,
15.75164595
],
[
7.74237107,
5.91345267,
10.77297397
],
[
7.74237107,
1.18795104,
18.83872112
],
[
9.46289801,
3.5375506,
17.72718968
],
[
8.72438431,
9.06933575,
22.48966585
],
[
7.74237107,
7.92654444,
17.43467305
],
[
7.74237107,
3.2010428,
12.74851771
],
[
9.14973944,
1.32802795,
23.54719858
],
[
9.46289801,
6.24996047,
15.75164595
],
[
0.86026342,
3.58714927,
19.66403603
],
[
0.86026342,
8.31265091,
11.59828927
],
[
2.6062194,
6.96042102,
23.31999016
],
[
2.58079036,
1.13835236,
16.90187477
],
[
0.86026342,
4.11342508,
15.64857924
],
[
0.52866799,
8.8046208,
20.75556842
],
[
2.58079036,
5.33757819,
12.85158441
],
[
2.58079036,
0.61207655,
20.91733156
],
[
2.58079036,
6.2275872,
18.36173302
],
[
2.58079036,
1.50208556,
13.67557768
],
[
0.58959983,
2.96307127,
23.98281369
],
[
0.86026342,
7.9489178,
14.82458594
],
[
4.3013173,
3.58714927,
19.66403603
],
[
4.3013173,
8.31265091,
11.59828927
],
[
7.03788922,
7.4041614,
23.36006829
],
[
6.02184413,
1.13835236,
16.90187477
],
[
4.3013173,
4.11342508,
15.64857924
],
[
4.223629,
8.84204026,
20.05234575
],
[
6.02184413,
5.33757819,
12.85158441
],
[
6.02184413,
0.61207655,
20.91733156
],
[
6.02184413,
6.2275872,
18.36173302
],
[
6.02184413,
1.50208556,
13.67557768
],
[
4.39641581,
3.28685281,
23.60477881
],
[
4.3013173,
7.9489178,
14.82458594
],
[
7.74237107,
3.58714927,
19.66403603
],
[
7.74237107,
8.31265091,
11.59828927
],
[
9.98265949,
9.41271555,
24.65503705
],
[
9.46289801,
1.13835236,
16.90187477
],
[
7.74237107,
4.11342508,
15.64857924
],
[
7.48569588,
8.56706492,
20.22023398
],
[
9.46289801,
5.33757819,
12.85158441
],
[
9.46289801,
0.61207655,
20.91733156
],
[
9.46289801,
6.2275872,
18.36173302
],
[
9.46289801,
1.50208556,
13.67557768
],
[
7.41890885,
1.86140553,
25.67964798
],
[
7.74237107,
7.9489178,
14.82458594
],
[
2.75276132,
5.02356719,
27.17480033
],
[
3.08106243,
1.1953215,
26.09567127
],
[
2.58002366,
4.18410394,
27.90954271
],
[
2.00351349,
5.13419562,
26.36270832
],
[
3.72395506,
5.76313626,
27.27860311
],
[
2.92676915,
0.91772361,
27.37016489
]
] |
[
true,
true,
true
] |
C2H2O2Se36Ta24
|
CHOSe18Ta12
|
A18B12CDE
|
[
"C",
"H",
"O",
"Se",
"Ta"
] |
[
0.030303030303030304,
0.030303030303030304,
0.030303030303030304,
0.5454545454545454,
0.36363636363636365
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
6,
6,
1,
1,
8,
8
] | 66
| 5
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0037__config_190",
"OC20_IS2RES_val_ood_cat__file_random1479579__config_180"
] |
[
"file:37.extxyz",
"frame:frame180",
"system:random1479579",
"materials_project_id:mp-9983",
"open_catalyst_id:random1479579",
"frame:180",
"file:random1479579.extxyz"
] |
data/MD/6260/MD_3232556085142397032556260.json
|
data/MD/0485/MD_2061610557401279344600485.json
| null |
{"ads_id": 29, "ads_symbols": "*COCH2O", "adsorption_site": [[2.58, 2.42, 26.11]], "anomaly": 1, "bulk_id": 1967, "bulk_mpid": "mp-9983", "bulk_symbols": "Se6Ta4", "class": 2, "frame_number": "180", "miller_index": [1, 0, -1], "shift": 0.25, "system_id": "random1479579", "top": true, "hash": "2061610557401279344600485759615996520635084118536575679981210474044020763224749215756396542894610492330393409324665041537413931580361234986560021993451245", "id": "MD_2061610557401279344600485"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -440.88967517000003, "hash": "323255608514239703255626010111867562897218130586336748839551004840891263904599720433725693330313324616485052838257337673723428515637158919717321796504215", "id": "MD_3232556085142397032556260"}
|
PO_1000008401793842260495035
|
10000084017938422604950350681414795484822119984449001709192556522166644664914699039999900845248147305387467157681413816389365804580069615136972462231105113
| 2025-04-16T18:45:49
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -220.523497
|
[
[
0.0007188,
0.0356051,
-0.0873854
],
[
5.1e-7,
-0.02798714,
-0.11861647
],
[
-0.00000311,
0.12477312,
0.05114244
],
[
-0.11538623,
-0.04828227,
0.04749065
],
[
0.00000766,
0.05673229,
-0.11266375
],
[
-0.00000745,
0.08685053,
1.20220568
],
[
-0.00000154,
-0.21669229,
0.22696941
],
[
0.00000846,
-0.02564586,
0.03227707
],
[
-0.00071902,
0.03560631,
-0.08739394
],
[
-7.1e-7,
-0.02802847,
-0.11803626
],
[
0.00000118,
0.05301898,
-0.03394636
],
[
0.11538767,
-0.04828102,
0.04748073
],
[
-0.00000801,
0.05820256,
-0.11380032
],
[
0.00000726,
0.08685053,
1.20220558
],
[
0.00000133,
-0.21669229,
0.22696942
],
[
-0.00000867,
-0.0309782,
0.03462515
],
[
-0.00235993,
-0.04264741,
0.00108326
],
[
0.00000444,
-0.21118225,
0.05547143
],
[
2e-8,
-0.00420482,
-0.03152595
],
[
0.00032303,
0.0587202,
0.02033366
],
[
0.00236243,
-0.04264109,
0.00103598
],
[
-0.00000652,
0.00154589,
0.14154284
],
[
-2e-7,
-0.00418389,
-0.03144709
],
[
-0.00032321,
0.0587198,
0.02033289
],
[
-0.00116003,
-0.02458162,
0.07003112
],
[
-1.1e-7,
-0.2511659,
-0.71875585
],
[
-1.1e-7,
0.37596036,
-0.40021093
],
[
-0.00300527,
-0.05443193,
-0.07749141
],
[
-0.00000249,
0.01475939,
0.06964582
],
[
-0.00008531,
-0.08954387,
-0.1635629
],
[
-0.05413658,
0.06429482,
-0.00764643
],
[
-0.00000886,
0.1652146,
-0.03496566
],
[
0.05984167,
-0.05183074,
-0.17316066
],
[
5.2e-7,
0.04327324,
-0.0789255
],
[
-9.3e-7,
0.12015397,
-0.05293777
],
[
-0.00094958,
-0.08046985,
0.04140403
],
[
0.00116013,
-0.02457287,
0.06997191
],
[
-7e-8,
-0.25123763,
-0.71877119
],
[
-8e-8,
0.3759809,
-0.40017781
],
[
0.00300504,
-0.05442951,
-0.07749191
],
[
0.00000233,
0.01582463,
0.06854097
],
[
0.00008509,
-0.08954415,
-0.16356254
],
[
0.05413645,
0.0642979,
-0.00765221
],
[
0.00001196,
0.17483009,
-0.00097627
],
[
-0.05984206,
-0.05184951,
-0.17317755
],
[
-0.00000604,
-0.13316134,
0.16799041
],
[
8.1e-7,
0.12011796,
-0.0529668
],
[
0.00094939,
-0.0804655,
0.04140565
],
[
4e-7,
0.09749987,
0.06803722
],
[
-1.6e-7,
-0.1425996,
-0.00307281
],
[
0.19941866,
-0.02792803,
-0.02712769
],
[
-0.19942122,
-0.02793015,
-0.02712114
],
[
0.00000829,
0.09435616,
0.18637726
]
] | null | null | null | null | null | 0.650499
| null | 1.205339
| 0.205695
| null |
CO_1942519075919967681381670
|
19425190759199676813816701299321805279977370540963431456107612024976611809874812681427986042947715532574511764391423715402315267750491282848926742993290
|
11104037469417973943722493830217236154762566364639530701467730748731654278255282340321393697125524433202090872278088417598565217277484633312593841408810031
|
[
[
8.29794158,
0,
0
],
[
0,
8.64195684,
0
],
[
0,
0,
50.20259934
]
] |
[
[
3.11172809,
2.08063831,
23.01280828
],
[
1.0372427,
6.56131853,
21.61172452
],
[
1.03724212,
2.22089061,
31.26104164
],
[
3.11172809,
6.40161673,
29.97882408
],
[
1.0372427,
3.62772349,
27.07953862
],
[
3.11172809,
5.01423335,
17.54499418
],
[
3.11172809,
0.69325493,
18.71243856
],
[
1.0372427,
7.94870191,
25.91209374
],
[
7.26069888,
2.08063831,
23.01280828
],
[
5.18621349,
6.56131853,
21.61172452
],
[
5.18621399,
2.45161643,
31.39840448
],
[
7.26069888,
6.40161673,
29.97882408
],
[
5.18621349,
3.62772349,
27.07953862
],
[
7.26069888,
5.01423335,
17.54499418
],
[
7.26069888,
0.69325493,
18.71243856
],
[
5.18621349,
7.94870191,
25.91209374
],
[
3.12512263,
1.10706967,
28.44130722
],
[
1.03724046,
7.80430786,
32.82654694
],
[
1.0372427,
3.22382116,
20.08044986
],
[
3.11172809,
5.41813568,
24.54408244
],
[
7.24730443,
1.107072,
28.44128664
],
[
5.1862149,
7.68665765,
32.47223156
],
[
5.18621349,
3.22382116,
20.08044986
],
[
7.26069888,
5.41813568,
24.54408244
],
[
3.11172809,
1.56578664,
26.10147802
],
[
1.0372427,
7.0761702,
18.52305478
],
[
1.0372427,
2.75519178,
17.73437797
],
[
3.11172809,
5.88676506,
26.89015433
],
[
1.0372427,
4.24508432,
23.9648805
],
[
3.11172809,
4.39687252,
20.6596523
],
[
3.14502881,
0.28420112,
32.49955934
],
[
1.0372427,
8.56606274,
29.02675236
],
[
3.11172809,
3.23147335,
29.47695321
],
[
1.03724154,
5.30976874,
31.76690462
],
[
1.0372427,
1.08950507,
21.10985315
],
[
3.11172809,
7.55245177,
23.51467965
],
[
7.26069888,
1.56578664,
26.10147802
],
[
5.18621349,
7.0761702,
18.52305478
],
[
5.18621349,
2.75519178,
17.73437797
],
[
7.26069888,
5.88676506,
26.89015433
],
[
5.18621349,
4.24508432,
23.9648805
],
[
7.26069888,
4.39687252,
20.6596523
],
[
7.22739659,
0.28420475,
32.49956637
],
[
5.18621349,
8.56606274,
29.02675236
],
[
7.26069888,
3.23147335,
29.47695321
],
[
5.18621506,
5.53984183,
31.79218413
],
[
5.18621349,
1.08950507,
21.10985315
],
[
7.26069888,
7.55245177,
23.51467965
],
[
1.03724203,
5.92913243,
35.39879761
],
[
1.03724245,
4.82235174,
35.44734352
],
[
0.1178209,
6.27294732,
35.9371748
],
[
1.95666292,
6.27294741,
35.9371753
],
[
1.03724485,
6.35430841,
34.06532068
]
] |
[
true,
true,
true
] |
CH3OS24Sr16Zn8
|
CH3OS24Sr16Zn8
|
A24B16C8D3EF
|
[
"C",
"H",
"O",
"S",
"Sr",
"Zn"
] |
[
0.018867924528301886,
0.05660377358490566,
0.018867924528301886,
0.4528301886792453,
0.3018867924528302,
0.1509433962264151
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
30,
30,
30,
30,
30,
30,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
6,
1,
1,
1,
8
] | 53
| 6
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0125__config_614",
"OC20_IS2RES_val_ood_cat__file_random2096763__config_33"
] |
[
"system:random2096763",
"materials_project_id:mp-1190981",
"frame:frame33",
"file:125.extxyz",
"frame:33",
"open_catalyst_id:random2096763",
"file:random2096763.extxyz"
] |
data/MD/9493/MD_2325892204422138248049493.json
|
data/MD/2283/MD_8896421171936226326672283.json
| null |
{"ads_id": 13, "ads_symbols": "*OCH3", "adsorption_site": [[1.04, 6.19, 33.67]], "anomaly": 0, "bulk_id": 9056, "bulk_mpid": "mp-1190981", "bulk_symbols": "Sr8Zn4S12", "class": 2, "frame_number": "33", "miller_index": [0, 0, 1], "shift": 0.174, "system_id": "random2096763", "top": true, "hash": "8896421171936226326672283916338954822578810326861564129028837178782268141771930320172501664690058013896251271741904808044615263585684530070307885659618100", "id": "MD_8896421171936226326672283"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -221.17399519999998, "hash": "2325892204422138248049493265924670773197059541536125505765294057055302165880521539656540713795766828137869041627403691774655425307442511282351989187765267", "id": "MD_2325892204422138248049493"}
|
PO_1000011104123078081470435
|
10000111041230780814704351270723766481012083155158831748354895551278408121365068884257270973171763020592223117692023768948432595710301101465373834647713724
| 2025-04-17T17:45:49
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -400.656302
|
[
[
0.06962656,
0.07585092,
0.05940543
],
[
-0.0907115,
0.87582409,
1.03386298
],
[
0.15628527,
0.117554,
-0.2549415
],
[
-0.04570768,
0.05386271,
-0.14686497
],
[
0.08216817,
-0.18025874,
0.20777917
],
[
0.04477844,
-0.10876063,
0.05320045
],
[
-0.08077958,
0.0201297,
-0.06889359
],
[
-0.34854046,
0.43175282,
0.93657496
],
[
0.13141875,
0.2191174,
-0.19556987
],
[
0.03638708,
-0.01696079,
-0.15597412
],
[
0.26622531,
0.54294887,
0.17859943
],
[
0.31468696,
-1.67105551,
3.2313365
],
[
0.06460693,
-0.12939469,
0.10386106
],
[
0.66138998,
0.76485072,
1.49897305
],
[
-0.23520646,
-0.16878713,
0.64594674
],
[
-0.12296677,
-0.05738756,
-0.14267071
],
[
-0.03337133,
0.22341441,
0.09349288
],
[
-0.15544299,
0.20533057,
-0.26596775
],
[
-0.24164892,
0.22813897,
-0.45472014
],
[
-0.13157419,
0.05876415,
-0.00901995
],
[
0.15413144,
0.08318472,
-0.16486229
],
[
-0.02092607,
0.06975809,
0.09511201
],
[
0.23421407,
-0.11559952,
-0.75602817
],
[
0.05897663,
0.03950301,
0.06020114
],
[
-0.05007978,
-0.03854454,
-0.01667302
],
[
-0.19304026,
-0.26621021,
1.35264509
],
[
0.19244632,
0.01001371,
0.02272696
],
[
0.04033539,
0.09512944,
-0.11339147
],
[
0.33931332,
0.23772044,
-0.12299003
],
[
0.0563038,
0.13288309,
0.0386155
],
[
0.09727045,
0.01630713,
-0.0911541
],
[
-0.78410896,
0.51322164,
-0.60066047
],
[
0.01103992,
0.06627587,
0.35306718
],
[
-0.26910976,
-0.504342,
0.02240578
],
[
-0.17087765,
0.13607605,
-0.19382676
],
[
-0.0408785,
0.70483633,
-0.09055771
],
[
0.17946894,
0.16277162,
0.12039958
],
[
0.01120768,
0.09763353,
0.01803093
],
[
0.04628046,
0.04615015,
0.1034382
],
[
0.09774773,
1.15242418,
-0.37148223
],
[
-0.00619719,
0.03058809,
-0.03041862
],
[
0.31288349,
-1.46018064,
-0.8292859
],
[
-0.04504392,
-0.14744037,
0.15600175
],
[
0.06337185,
-0.008984,
-0.40466654
],
[
0.09030165,
-0.01294214,
0.00188193
],
[
-0.09164425,
-0.28797983,
-0.68556651
],
[
0.121999,
-0.23480633,
0.33567592
],
[
0.021801,
-0.20996936,
-0.03042259
],
[
-0.03317978,
0.0625285,
0.04913123
],
[
-0.01293392,
-1.63302873,
-0.72178269
],
[
0.00297901,
-0.00945968,
-0.24685593
],
[
-0.07138608,
0.23034954,
-0.80726074
],
[
0.01876833,
0.11855833,
0.00127787
],
[
-0.06537302,
0.50328797,
-0.77394551
],
[
-0.09214503,
-0.23693507,
-0.21342732
],
[
0.03394606,
0.034087,
0.10522942
],
[
0.04369954,
-0.01062984,
0.00594386
],
[
-0.05190663,
-0.02258144,
0.17258529
],
[
-0.01586186,
0.25333985,
-0.03693184
],
[
-0.11427727,
0.18175793,
-0.10266591
],
[
-0.19352038,
0.08274355,
-0.28808009
],
[
-0.13610182,
-0.02025747,
-0.03423629
],
[
-0.29549288,
-0.15690121,
-0.52462637
],
[
0.24062373,
-1.00276634,
-0.78475525
],
[
0.08535109,
-0.07317829,
0.54261395
],
[
-0.13975351,
-0.17025706,
-1.0032664
],
[
-0.00224595,
0.07693004,
0.13442708
]
] | null | null | null | null | null | -1.273883
| null | 3.651437
| 0.511533
| null |
CO_3814722784557044203325700
|
3814722784557044203325700024686456090032697378797265638761875055959152856888775944766358712931442055599567588106500143588304756158599373561079441004093957
|
486899412015080720283951311624936218622720316706896243988337017456881970337106703450555960074059152501987583957621302602912406815298620677577661952942639
|
[
[
16.74239615,
0,
-2.39290187
],
[
10.82728162,
8.51090044,
1.13025324
],
[
0,
0,
32.84097521
]
] |
[
[
6.76984146,
5.27997684,
21.44234347
],
[
16.57314668,
2.71764132,
11.39896431
],
[
13.61558941,
6.97309154,
18.63403784
],
[
9.68072723,
0.58991621,
14.45137462
],
[
22.68722093,
7.03944848,
16.95557377
],
[
15.70837092,
4.84654715,
19.87233882
],
[
2.0099626,
0.65627315,
15.16581242
],
[
8.90238204,
2.78399826,
12.11340211
],
[
17.88895054,
7.92098423,
16.78485869
],
[
10.95962933,
5.74656696,
19.73131432
],
[
13.95408836,
1.5378089,
12.60219514
],
[
20.8465078,
3.66553401,
9.54978516
],
[
18.68073296,
5.83424029,
19.27523259
],
[
11.77487628,
3.59917707,
11.22824923
],
[
25.55971517,
7.85462729,
16.07042089
],
[
4.88245684,
1.47145196,
14.28065921
],
[
17.89167447,
3.78734074,
20.44860113
],
[
11.37276374,
1.18516127,
12.37351404
],
[
8.41520647,
5.44061149,
19.60858724
],
[
15.30762592,
7.5683366,
16.55617726
],
[
12.26205185,
0.94256384,
14.68005572
],
[
16.19267821,
7.27701478,
18.90066514
],
[
19.15447113,
3.07028895,
11.62764576
],
[
8.92201691,
5.68524541,
21.95320405
],
[
21.07942888,
5.18798116,
18.10784845
],
[
14.2299276,
3.09656627,
10.1080197
],
[
11.27237034,
7.35201649,
17.34309323
],
[
7.33750816,
0.96884116,
13.16042968
],
[
20.23216961,
7.54205928,
18.0758033
],
[
13.32771785,
5.88300699,
20.69778194
],
[
16.29730743,
1.15888395,
13.89314008
],
[
6.44733072,
3.28660906,
13.23363164
],
[
20.05548793,
6.3094317,
15.78732119
],
[
13.16306849,
4.18170659,
18.83973117
],
[
26.94790737,
8.43715681,
12.73491088
],
[
6.27064904,
2.05398148,
10.94514952
],
[
16.56929375,
5.30310036,
17.26334325
],
[
9.95660642,
3.60547063,
21.17658414
],
[
23.46171319,
7.43082547,
14.21093294
],
[
2.78445486,
1.04765014,
12.42117159
],
[
24.73585885,
7.87566428,
18.90682996
],
[
17.89280346,
5.33552519,
10.92047975
],
[
4.10796458,
1.08007497,
17.02530004
],
[
11.00038402,
3.20780008,
13.97289006
],
[
21.33662076,
6.54084648,
20.28176401
],
[
14.40660928,
4.32919385,
12.39650181
],
[
0.6217704,
0.07374363,
18.5013221
],
[
7.51418984,
2.20146874,
15.44891212
],
[
7.51529022,
0.10465769,
18.38523366
],
[
11.46400058,
6.37677113,
11.69850034
],
[
14.42155785,
2.12132091,
15.41041876
],
[
21.31397729,
4.24904602,
12.35800878
],
[
19.54310351,
3.20130516,
18.57011398
],
[
12.66460196,
1.06287904,
10.12339017
],
[
9.7070447,
5.31832926,
17.35846338
],
[
16.59946414,
7.44605437,
14.3060534
],
[
6.20755764,
4.16641531,
18.95227563
],
[
16.08661667,
2.13898886,
20.17151576
],
[
13.14811992,
6.38957953,
15.82581422
],
[
9.21325775,
0.0064042,
11.643151
],
[
10.97021363,
1.06484607,
16.93017958
],
[
15.3961055,
7.11062965,
21.4143532
],
[
17.86263307,
3.19257118,
13.8777696
],
[
8.01265636,
5.32029629,
13.21826149
],
[
18.8426454,
5.42762088,
22.57446844
],
[
18.50177806,
5.38786918,
21.31504895
],
[
19.12650347,
5.45869656,
23.72759212
]
] |
[
true,
true,
true
] |
C2Co16OTa16Te32
|
C2Co16OTa16Te32
|
A32B16C16D2E
|
[
"C",
"Co",
"O",
"Ta",
"Te"
] |
[
0.029850746268656716,
0.23880597014925373,
0.014925373134328358,
0.23880597014925373,
0.47761194029850745
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
6,
6,
8
] | 67
| 5
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0064__config_3474"
] |
[
"frame:frame69",
"file:64.extxyz",
"materials_project_id:mp-28846",
"system:random2019951"
] |
data/MD/8248/MD_6166878773436395236398248.json
|
data/MD/2037/MD_9045590768756246835512037.json
| null |
{"ads_id": 18, "ads_symbols": "*CCO", "adsorption_site": [[18.92, 5.58, 21.56]], "anomaly": 0, "bulk_id": 6037, "bulk_mpid": "mp-28846", "bulk_symbols": "Co4Te8Ta4", "class": 1, "frame_number": "69", "miller_index": [1, 2, 1], "shift": 0.024, "system_id": "random2019951", "top": true, "hash": "9045590768756246835512037804943442033267518819093175410319102861902976018891119280335532402598529937774807647507296593491950786562551946025499987805992833", "id": "MD_9045590768756246835512037"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -399.38241912, "hash": "6166878773436395236398248829814155106473958308863344088004120563465320721534017930254137028499105783469170378706072787454938504087257255616702084153061365", "id": "MD_6166878773436395236398248"}
|
PO_1000055876684364279265900
|
10000558766843642792659000210716923842640494385176413669204810812940236068689952912700467875710237950824845543129910449495036174840429828075992569883038813
| 2025-04-16T21:30:02
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -110.770386
|
[
[
-0.00060646,
-0.13827627,
0.0931452
],
[
0.01254284,
-0.02252229,
0.5957548
],
[
-0.0140976,
-0.00613854,
0.33085157
],
[
-0.0240552,
0.00994452,
0.06898269
],
[
0.00984336,
-0.00041031,
0.00538936
],
[
-0.06302777,
0.07866607,
0.24718182
],
[
-0.00106677,
0.00204036,
-0.00474683
],
[
0.00480336,
-0.01333103,
0.01334211
],
[
-0.00015492,
-0.11905047,
0.09265149
],
[
0.00148399,
-0.02043794,
0.59119566
],
[
-0.02257851,
-0.00341112,
0.32975615
],
[
-0.02377689,
0.00709076,
0.09798371
],
[
-0.00940917,
-0.05307904,
0.02885234
],
[
-0.01827926,
0.07844306,
0.24837756
],
[
-0.0158264,
-0.00526087,
-0.00178997
],
[
-0.04329737,
0.08201231,
-0.02375799
],
[
-0.08955072,
-0.1127034,
-0.31002087
],
[
-0.11322867,
0.11754001,
-0.2220916
],
[
0.09970934,
-0.10987264,
-0.3091564
],
[
0.11637522,
0.11634994,
-0.22349957
],
[
-0.00204047,
-0.01108681,
0.2645792
],
[
0.0106647,
0.07670373,
-0.32470877
],
[
0.04457195,
-0.04371937,
-0.2324606
],
[
-0.04341086,
-0.09359062,
0.23540124
],
[
-0.05402178,
-0.04567769,
-0.22265807
],
[
0.04637772,
-0.08150392,
0.19683486
],
[
-0.00084237,
-0.00652249,
-0.1141564
],
[
0.01214902,
0.06902595,
0.19246963
],
[
-0.02314136,
0.09589691,
0.08919011
],
[
-0.03498462,
0.03293158,
-0.00260513
],
[
0.04180893,
0.0040463,
0.10775307
],
[
0.0021009,
-0.0260535,
-0.01877582
],
[
-0.01156189,
-0.01273781,
-0.0073112
],
[
-0.01299289,
0.07855477,
-0.27104758
],
[
0.11413931,
-0.00051566,
-0.15592877
],
[
0.04392104,
0.01544686,
0.00948612
],
[
-0.05288351,
0.04814588,
-0.05819632
],
[
-0.01101535,
0.00025085,
0.01530913
],
[
0.0121461,
0.00836526,
0.00719789
],
[
0.00717166,
-0.01908276,
-0.01057565
],
[
-0.09754386,
-0.11436749,
-0.30903981
],
[
-0.09941609,
0.11897167,
-0.23531648
],
[
0.08673766,
-0.10145861,
-0.32248896
],
[
0.10710997,
0.11856498,
-0.23392646
],
[
-0.00147935,
-0.00128973,
0.26478072
],
[
0.0151805,
0.07529352,
-0.325432
],
[
0.04263695,
-0.04799835,
-0.22520012
],
[
-0.03387324,
-0.10243191,
0.23961
],
[
-0.05440977,
-0.05311051,
-0.22491809
],
[
0.04822673,
-0.07730438,
0.18918301
],
[
-0.00874255,
0.00117557,
-0.11344343
],
[
0.06104496,
0.09319588,
0.17353331
],
[
-0.01230598,
0.06346328,
0.094702
],
[
0.001228,
-0.01088521,
-0.037552
],
[
0.0434737,
0.0283266,
0.12933716
],
[
0.08347395,
-0.02225126,
-0.05465291
],
[
-0.00876828,
0.00061329,
-0.02167863
],
[
0.008382,
0.04729248,
-0.16392864
],
[
0.11346107,
-0.0041291,
-0.14921861
],
[
-0.02321185,
-0.00934886,
-0.00250179
],
[
-0.06128084,
0.0604432,
-0.03086157
],
[
-0.03396968,
-0.02989244,
-0.01167479
],
[
0.00352261,
-0.02073146,
-0.02219806
],
[
-0.02647749,
-0.01360305,
-0.00304129
],
[
-0.03602101,
0.23688125,
-0.13828432
],
[
-0.01093674,
-0.21188991,
0.18601354
]
] | null | null | null | null | null | -0.346209
| null | 0.596312
| 0.180107
| null |
CO_3838986354031840256134153
|
3838986354031840256134153736103196889544092829038827158012906692117682882447756045517291801460352901895092274838306782177024094873936307147162829295606999
|
1894810441998152732957698723777299310480555455255282031087351321868327360867589132719287751751788446845758921402133379194528990678355364049057498735532329
|
[
[
13.49769684,
0,
0
],
[
6.74884842,
11.68934836,
5.10564834
],
[
0,
0,
35.73953838
]
] |
[
[
6.74884835,
3.89644941,
18.50797539
],
[
10.12327256,
9.74112359,
18.50797508
],
[
3.37442428,
1.94822477,
15.95515116
],
[
6.74884849,
7.79289895,
21.06079945
],
[
6.77957714,
4.11521311,
23.40646695
],
[
10.12327256,
9.74112359,
23.61362367
],
[
3.43997888,
2.04156737,
21.03098451
],
[
6.97246719,
8.03399842,
25.97044241
],
[
13.49769677,
3.89644941,
18.50797539
],
[
16.87212098,
9.74112359,
18.50797508
],
[
10.1232727,
1.94822477,
15.95515116
],
[
13.49769691,
7.79289895,
21.06079945
],
[
13.52189025,
4.27683799,
23.4703503
],
[
16.87212098,
9.74112359,
23.61362367
],
[
10.16559122,
2.04486108,
21.03154965
],
[
13.73386307,
7.86612067,
25.9542886
],
[
1.68113139,
0.97060166,
13.40232679
],
[
5.0555556,
6.81527584,
18.50797508
],
[
5.06771703,
0.97060166,
13.40232679
],
[
8.44214124,
6.81527584,
18.50797508
],
[
3.37442421,
3.90347086,
18.50797539
],
[
6.74884842,
9.74814504,
18.50797544
],
[
8.44214124,
4.87407252,
15.95515116
],
[
11.81656545,
10.7187467,
21.06079945
],
[
5.0555556,
4.87407252,
15.95515116
],
[
8.42997981,
10.7187467,
21.06079945
],
[
6.74884842,
1.94120332,
15.95515116
],
[
10.12327263,
7.7858775,
21.06079945
],
[
1.68113139,
0.97060166,
18.50797539
],
[
5.10057724,
6.70014757,
23.84051154
],
[
5.06771703,
0.97060166,
18.50797539
],
[
8.59523589,
6.70333677,
23.73423915
],
[
3.41028725,
3.75874118,
23.83293961
],
[
6.74884842,
9.74814504,
23.61362367
],
[
8.44214124,
4.87407252,
21.0607994
],
[
11.94648739,
10.71205712,
26.39094652
],
[
5.0555556,
4.87407252,
21.0607994
],
[
8.53057214,
10.87972995,
26.29798451
],
[
6.78295629,
1.73689245,
21.39375497
],
[
10.23270581,
7.93215485,
26.66677177
],
[
8.42997981,
0.97060166,
13.40232679
],
[
11.80440402,
6.81527584,
18.50797508
],
[
11.81656545,
0.97060166,
13.40232679
],
[
15.19098966,
6.81527584,
18.50797508
],
[
10.12327263,
3.90347086,
18.50797539
],
[
13.49769684,
9.74814504,
18.50797544
],
[
15.19098966,
4.87407252,
15.95515116
],
[
18.56541387,
10.7187467,
21.06079945
],
[
11.80440402,
4.87407252,
15.95515116
],
[
15.17882823,
10.7187467,
21.06079945
],
[
13.49769684,
1.94120332,
15.95515116
],
[
16.87212105,
7.7858775,
21.06079945
],
[
8.42997981,
0.97060166,
18.50797539
],
[
11.73197565,
6.78968716,
23.8422855
],
[
11.81656545,
0.97060166,
18.50797539
],
[
15.3908373,
6.77936114,
23.67565255
],
[
10.16654132,
3.739425,
23.84015593
],
[
13.49769684,
9.74814504,
23.61362367
],
[
15.19098966,
4.87407252,
21.0607994
],
[
18.77095234,
10.85289109,
26.40821163
],
[
11.80440402,
4.87407252,
21.0607994
],
[
15.3191949,
10.80001584,
26.34136312
],
[
13.55418983,
1.85798685,
21.49280322
],
[
17.16712732,
7.98920799,
26.53490053
],
[
14.1096405,
5.6912869,
26.99451559
],
[
14.32090983,
4.72058284,
27.56364349
]
] |
[
true,
true,
true
] |
Hg48N2Y16
|
Hg24NY8
|
A24B8C
|
[
"Hg",
"N",
"Y"
] |
[
0.7272727272727273,
0.030303030303030304,
0.24242424242424243
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
7,
7
] | 66
| 3
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0177__config_1036"
] |
[
"materials_project_id:mp-30726",
"file:177.extxyz",
"frame:frame165",
"system:random1662035"
] |
data/MD/9308/MD_1265925167284061291319308.json
|
data/MD/7466/MD_8843307639619310036087466.json
| null |
{"ads_id": 69, "ads_symbols": "*N2", "adsorption_site": [[16.03, 6.14, 25.33]], "anomaly": 0, "bulk_id": 2904, "bulk_mpid": "mp-30726", "bulk_symbols": "Y2Hg6", "class": 0, "frame_number": "165", "miller_index": [1, 0, 2], "shift": 0.125, "system_id": "random1662035", "top": true, "hash": "884330763961931003608746651022535619159169651283309101306770335318782712379306988686135191707885702666847928560285183113259942481916833875464787652137052", "id": "MD_8843307639619310036087466"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -110.42417682, "hash": "12659251672840612913193084657590597160858984389981338594346184166768088794821693847109527037008095139489139761091771749033960458114239259584612926004423340", "id": "MD_1265925167284061291319308"}
|
PO_1000081609419219114896842
|
10000816094192191148968429654729768603423445171094635612305205384883194538353228225404933304774057072527416577844412071575167268580737823885651965786330929
| 2025-04-16T17:07:20
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -252.197713
|
[
[
-0.00076741,
-0.67584755,
-0.4665582
],
[
0.00302903,
0.23846374,
-0.12912984
],
[
0.03328565,
0.05490716,
0.12611143
],
[
-0.0007689,
-0.07541943,
0.17805972
],
[
-0.00379337,
0.52440265,
0.31292023
],
[
0.00705092,
0.07546683,
0.1363322
],
[
0.14563663,
-0.00709886,
-0.15058447
],
[
-0.00909244,
-0.13305293,
-0.47697768
],
[
0.00724938,
-0.2689727,
0.00721128
],
[
-0.01599243,
0.46653855,
-0.19036901
],
[
-0.00054828,
-0.68449372,
-0.48251249
],
[
0.0003956,
0.19035582,
-0.20911282
],
[
0.00886182,
0.07182501,
0.03321213
],
[
0.02239183,
-0.01659393,
0.11896722
],
[
0.00303142,
0.07953291,
0.15968871
],
[
-0.00700872,
0.07575761,
0.13887287
],
[
-0.08010793,
-0.0279497,
-0.2219885
],
[
0.0093795,
-0.13162569,
-0.47224929
],
[
-0.01645542,
-0.27213463,
-0.00569158
],
[
0.01470846,
0.46908292,
-0.18712029
],
[
-0.03732722,
0.07033814,
-0.06110356
],
[
-0.01567947,
-0.07764807,
-0.38808711
],
[
0.04195917,
-0.52522614,
0.47876148
],
[
-0.43561326,
0.22754127,
0.21095094
],
[
-0.00610058,
0.05772455,
-0.09596857
],
[
0.01197957,
-0.37789181,
0.11760249
],
[
0.00413379,
-0.05133851,
-0.05884901
],
[
0.00414993,
-0.00802809,
0.0389034
],
[
0.00473988,
0.74912884,
0.97834525
],
[
0.00338818,
-0.07254338,
-0.12898025
],
[
0.03774844,
0.06959893,
-0.05974746
],
[
0.0184384,
-0.07086939,
-0.3914387
],
[
-0.03819483,
-0.5248186,
0.47166066
],
[
0.41817974,
0.20308106,
0.25620094
],
[
0.00684751,
0.0488548,
-0.0938626
],
[
-0.00024714,
-0.3149025,
0.14547525
],
[
-0.00731423,
-0.04319288,
-0.05458335
],
[
-0.00738857,
-0.0227468,
-0.13427863
],
[
0.00095563,
0.78170656,
0.98694356
],
[
0.00358656,
-0.08007304,
-0.15764103
],
[
-0.13609125,
0.25088788,
0.41306991
],
[
-0.06912991,
0.0043542,
0.15989551
],
[
-0.0444773,
-0.03028514,
-0.10673042
],
[
0.05237831,
-0.04565508,
0.02563099
],
[
0.07444466,
0.09181791,
-0.42378474
],
[
0.07993486,
0.08449554,
-0.00243264
],
[
-0.11425476,
-0.31249729,
0.00309962
],
[
0.02846851,
-0.03495707,
-0.34813357
]
] | null | null | null | null | null | -0.206319
| null | 1.259017
| 0.344306
| null |
CO_1263672700121094237807972
|
12636727001210942378079722549076011823417534272984320321041086773657626845866183881184187069288047646215985429283653742389103509641343387101920627950863195
|
10259843021368660342412331387579063774770607840196356866322245443708463625936385624322081550433816603251319539511538210501342131291962290599810384264344539
|
[
[
9.04785177,
0,
0
],
[
0,
13.4380623,
-1.900429
],
[
0,
0,
32.30729294
]
] |
[
[
4.52392588,
10.52648209,
10.89579281
],
[
0,
3.35951558,
14.06317457
],
[
4.56024432,
8.39307091,
19.99542182
],
[
4.52392588,
9.63061136,
15.33012734
],
[
0,
2.46364471,
18.4975088
],
[
2.26196294,
13.21409455,
13.7464363
],
[
2.26196294,
6.04712804,
16.91381807
],
[
2.26196294,
6.9429989,
12.47948384
],
[
2.26769693,
12.24941449,
18.32186695
],
[
2.26196294,
0.67190312,
11.21253108
],
[
0,
10.52648209,
10.89579281
],
[
4.52392588,
3.35951558,
14.06317457
],
[
0.00787118,
8.62159591,
19.77831289
],
[
0,
9.63061136,
15.33012734
],
[
4.52392588,
2.46364471,
18.4975088
],
[
6.78588883,
13.21409455,
13.7464363
],
[
6.78588883,
6.04712804,
16.91381807
],
[
6.78588883,
6.9429989,
12.47948384
],
[
6.78837445,
12.2569265,
18.31115601
],
[
6.78588883,
0.67190312,
11.21253108
],
[
2.26196294,
10.07854673,
13.11296007
],
[
2.26196294,
2.91158021,
16.28034184
],
[
2.26196294,
3.80745094,
11.84600731
],
[
2.26196294,
9.18267586,
17.5472943
],
[
2.26253875,
1.66818009,
20.37806212
],
[
0,
12.76615918,
15.96360357
],
[
-0.00009844,
5.75402804,
18.93435657
],
[
4.52392588,
6.4950634,
14.6966508
],
[
4.52392588,
7.39093427,
10.26231658
],
[
4.52392588,
0.22396775,
13.42969834
],
[
6.78588883,
10.07854673,
13.11296007
],
[
6.78588883,
2.91158021,
16.28034184
],
[
6.78588883,
3.80745094,
11.84600731
],
[
6.78588883,
9.18267586,
17.5472943
],
[
6.78448252,
1.67721746,
20.38457042
],
[
4.52392588,
12.76615918,
15.96360357
],
[
4.53625485,
5.51881989,
18.87344071
],
[
0,
6.4950634,
14.6966508
],
[
0,
7.39093427,
10.26231658
],
[
0,
0.22396775,
13.42969834
],
[
4.58292747,
10.46601887,
22.62967433
],
[
4.67750665,
9.056203,
22.10801275
],
[
6.18579766,
11.04329035,
21.59673692
],
[
4.51778438,
7.26337615,
22.74894672
],
[
4.45358237,
10.40650505,
23.74128896
],
[
3.64944377,
10.90137648,
22.20556627
],
[
5.69756137,
11.35527808,
22.3837833
],
[
4.57521363,
8.16432445,
23.13941219
]
] |
[
true,
true,
true
] |
C2H4Bi20O2Y20
|
Bi10CH2OY10
|
A10B10C2DE
|
[
"Bi",
"C",
"H",
"O",
"Y"
] |
[
0.4166666666666667,
0.041666666666666664,
0.08333333333333333,
0.041666666666666664,
0.4166666666666667
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
6,
6,
1,
1,
1,
1,
8,
8
] | 48
| 5
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0058__config_3549"
] |
[
"system:random1847744",
"materials_project_id:mp-23241",
"frame:frame30",
"file:58.extxyz"
] |
data/MD/2877/MD_9628924386101435198392877.json
|
data/MD/8014/MD_2823588329583841720358014.json
| null |
{"ads_id": 50, "ads_symbols": "*COHCH2OH", "adsorption_site": [[4.52, 9.01, 21.99]], "anomaly": 0, "bulk_id": 3470, "bulk_mpid": "mp-23241", "bulk_symbols": "YBi", "class": 0, "frame_number": "30", "miller_index": [2, 2, 1], "shift": 0.05, "system_id": "random1847744", "top": true, "hash": "282358832958384172035801493604890063614780367587171553845791709486672875034786917385929485226457061516181811288170488935852125770334374413723490595319815", "id": "MD_2823588329583841720358014"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -251.99139331, "hash": "9628924386101435198392877935315637326574193806224817510680305776561083654737712387315594126661063827858635635922027018108283268325178689917721636611319853", "id": "MD_9628924386101435198392877"}
|
PO_1000066303103019947832638
|
10000663031030199478326385145604717472824316977695208621231649734550253417623255601655337707228935852459331066464897690093956062767568265520621493092870818
| 2025-04-16T16:43:24
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -659.404526
|
[
[
0.00299847,
0.00862058,
-0.00519165
],
[
0.07901324,
-1.69546734,
-2.23116291
],
[
-0.0024829,
0.00052574,
0.00074796
],
[
-0.00534968,
-2.84071335,
0.1804332
],
[
0.00240618,
0.0025919,
0.00029119
],
[
0.00334483,
0.48398085,
0.07739452
],
[
0.05762647,
-0.07460788,
-0.0267935
],
[
0.00571313,
0.34314795,
-0.0197284
],
[
0.00415796,
0.00167933,
-0.00381488
],
[
-0.06582701,
-0.07555671,
2.03456993
],
[
0.02179775,
0.0092957,
0.00385677
],
[
0.00491553,
-0.92458114,
0.06145186
],
[
0.0061799,
0.00724587,
-0.00588516
],
[
0.07909115,
-1.69525274,
-2.23233944
],
[
-0.00397208,
0.00161924,
-0.00221454
],
[
-0.0107637,
-2.84672958,
0.18033575
],
[
0.00287059,
0.00466465,
0.00034136
],
[
0.00306,
0.48396745,
0.07723278
],
[
-0.39564567,
-0.2778103,
-0.12433881
],
[
0.00599764,
0.34331616,
-0.01973193
],
[
0.00404156,
0.00069502,
-0.00343942
],
[
-0.06582146,
-0.07555152,
2.0345956
],
[
-0.00923136,
0.00115602,
-0.00707469
],
[
0.00459324,
-0.92342322,
0.06136627
],
[
0.00711245,
0.00735964,
-0.00424474
],
[
0.07908788,
-1.69553122,
-2.23133019
],
[
-0.00957566,
0.00080414,
-0.00331282
],
[
-0.00171004,
-2.84762288,
0.18067618
],
[
0.00355144,
0.00383856,
0.0007841
],
[
0.00368303,
0.48401275,
0.07723444
],
[
0.27746956,
-0.48170398,
0.00860377
],
[
0.00586599,
0.3414287,
-0.01963046
],
[
0.00337752,
0.00175031,
-0.00294023
],
[
-0.06574665,
-0.07534784,
2.03448294
],
[
-0.02147264,
-0.00253206,
-0.0003987
],
[
0.00448242,
-0.92434885,
0.06142751
],
[
0.00110643,
-0.00467418,
0.02141802
],
[
0.01874335,
1.25983655,
-0.42928019
],
[
0.00787011,
-0.00644325,
0.01031316
],
[
-0.06893734,
-0.0925719,
1.82792295
],
[
-0.02762242,
0.72966149,
-0.0420062
],
[
0.00229802,
-0.00888623,
0.00056409
],
[
-0.00548612,
-0.00689747,
-0.00465933
],
[
-0.01511503,
1.2796933,
0.24862433
],
[
0.23989527,
-0.05176112,
-0.20412768
],
[
0.00985229,
0.03752136,
-0.17444453
],
[
0.00967191,
-0.05754579,
0.00843739
],
[
-0.01860114,
0.63783629,
0.43726982
],
[
-0.0127944,
0.08238232,
-0.42347416
],
[
0.00382528,
0.00681519,
0.00752921
],
[
0.28382983,
0.11473912,
0.37688533
],
[
-0.01151634,
0.03317556,
0.15218746
],
[
0.00196207,
-0.00144957,
-0.00568961
],
[
0.03606135,
0.40008374,
-0.80818489
],
[
0.00453119,
0.00227473,
-0.00984273
],
[
-0.00276134,
-0.75676445,
-0.02427869
],
[
0.03606048,
0.69393758,
-1.57610962
],
[
0.00423721,
-0.00127695,
-0.00888101
],
[
0.00047976,
-0.01362805,
0.02324831
],
[
-0.02972887,
0.46541508,
0.73348165
],
[
-0.00603788,
0.00337199,
-0.01091096
],
[
0.01857599,
1.25863012,
-0.42797869
],
[
0.01237443,
-0.00680979,
0.00749203
],
[
-0.0688217,
-0.09253853,
1.82803115
],
[
-0.02772554,
0.72968982,
-0.04119966
],
[
0.00089785,
-0.01035333,
0.00374217
],
[
-0.00322255,
-0.00995329,
-0.00752844
],
[
-0.01518403,
1.27832633,
0.24748924
],
[
-0.03712539,
0.1214723,
0.12441532
],
[
0.00919436,
0.03734226,
-0.17438743
],
[
0.00803199,
-0.0573326,
0.0091309
],
[
-0.01861985,
0.63792082,
0.4375131
],
[
-0.01273559,
0.08230662,
-0.42345468
],
[
0.00369738,
0.00693705,
0.00850079
],
[
0.04556906,
0.60964052,
-0.00030116
],
[
-0.01216319,
0.0330337,
0.15210134
],
[
0.01511209,
0.02037773,
0.01369582
],
[
0.03545864,
0.39979392,
-0.81085405
],
[
0.0046596,
0.00462334,
-0.01019368
],
[
-0.00277344,
-0.75673188,
-0.02425224
],
[
0.03609784,
0.69394936,
-1.57617233
],
[
0.00441284,
-0.00085935,
-0.00901414
],
[
0.01658312,
0.01423224,
-0.00695458
],
[
-0.03052764,
0.4654687,
0.73611013
],
[
-0.01157297,
0.01847157,
-0.00808507
],
[
0.01871878,
1.25845195,
-0.42774807
],
[
0.0116671,
-0.00583436,
0.00688278
],
[
-0.06896622,
-0.09253286,
1.8280713
],
[
-0.02779489,
0.72964603,
-0.04191144
],
[
0.00325446,
-0.01237648,
0.00742032
],
[
-0.01449073,
-0.02276224,
-0.00218256
],
[
-0.01502226,
1.27816094,
0.24729208
],
[
-0.10424726,
0.11586998,
0.21019104
],
[
0.00959636,
0.03755554,
-0.17456416
],
[
0.00782626,
-0.057023,
0.00890565
],
[
-0.01863514,
0.63789341,
0.43732093
],
[
-0.01275881,
0.08229124,
-0.4234748
],
[
0.00376819,
0.00854266,
0.00708453
],
[
-0.09434451,
0.05442976,
-0.2872954
],
[
-0.01177614,
0.03327921,
0.15230701
],
[
-0.02066029,
0.01860026,
0.00717117
],
[
0.03508448,
0.40031172,
-0.80733385
],
[
0.00445866,
0.00351539,
-0.0099691
],
[
-0.00272435,
-0.75674242,
-0.02420906
],
[
0.03609087,
0.69380079,
-1.57601354
],
[
0.00457249,
-0.00218599,
-0.0119335
],
[
-0.00487989,
0.02011988,
0.00238843
],
[
-0.03064415,
0.46552291,
0.73251517
],
[
-0.06607534,
0.009436,
-0.02715518
],
[
0.01164288,
-0.08641572,
0.03756453
],
[
-0.00417549,
-0.04283421,
-0.0427616
],
[
-0.02612148,
-0.02192847,
-0.01827715
],
[
-0.03599405,
0.00320528,
-0.01803853
],
[
-0.04488522,
-0.03071463,
-0.07912037
],
[
0.01065964,
-0.01668548,
-0.01921824
]
] | null | null | null | null | null | -3.893316
| null | 2.853349
| 0.572192
| null |
CO_5256279612286543020950343
|
5256279612286543020950343330904820877366836636275127524345919084617495737033724580507401290264565815594988156168859423537322714800675684138092742367769281
|
11088097222025936555813604878439824354636562632061670334260262247657797452199491394024374063747766835758585891157889275658459685629065976842437107756493298
|
[
[
10.51284432,
0,
0.3700395
],
[
0.08410874,
30.29925165,
-1.85019751
],
[
0,
0,
49.78616191
]
] |
[
[
3.55196518,
16.8189537,
44.29518877
],
[
2.67691696,
18.63304474,
19.12013926
],
[
2.83689779,
17.93463759,
31.65782641
],
[
2.24098446,
19.39052603,
6.61192554
],
[
1.78763436,
14.05881186,
44.32906117
],
[
0.91636533,
15.60311957,
19.24348576
],
[
1.35229782,
14.84563828,
31.75169949
],
[
0.48043293,
16.36060086,
6.73527204
],
[
3.52928375,
11.61028934,
44.49354682
],
[
2.66009521,
12.57319441,
19.49017877
],
[
2.88210374,
12.31679275,
31.9441676
],
[
2.22416271,
13.3306757,
6.98196504
],
[
7.05580999,
16.8195615,
44.41798985
],
[
6.18119836,
18.63304474,
19.24348576
],
[
6.83777655,
17.88980955,
31.84520265
],
[
5.74526597,
19.39052603,
6.73527204
],
[
5.29202797,
14.05856007,
44.45245938
],
[
4.42064684,
15.60311957,
19.36683227
],
[
4.85657923,
14.84563828,
31.87504599
],
[
3.98471434,
16.36060086,
6.85861854
],
[
7.03385153,
11.61048023,
44.61711726
],
[
6.16437661,
12.57319441,
19.61352527
],
[
6.80566072,
12.33020107,
32.08809847
],
[
5.72844422,
13.3306757,
7.10531154
],
[
10.55947904,
16.81915004,
44.5414928
],
[
9.68547987,
18.63304474,
19.36683227
],
[
10.22742053,
17.79679388,
31.8729881
],
[
9.24954737,
19.39052603,
6.85861854
],
[
8.79598569,
14.05871127,
44.57580365
],
[
7.92492824,
15.60311957,
19.49017877
],
[
8.36086074,
14.84563828,
31.99839249
],
[
7.48899574,
16.36060086,
6.98196504
],
[
10.53798699,
11.61046962,
44.74026112
],
[
9.66865812,
12.57319441,
19.73687177
],
[
10.0847202,
12.29619259,
32.20084636
],
[
9.23272563,
13.3306757,
7.22865804
],
[
1.28937551,
18.91632002,
33.33763514
],
[
2.1760894,
17.47400504,
8.4246784
],
[
1.84482214,
18.38895094,
42.97843457
],
[
0.98722217,
19.53979438,
17.30738691
],
[
2.6120219,
16.71652375,
20.93289213
],
[
1.76424957,
18.47653607,
45.3664078
],
[
1.47724044,
18.66885997,
29.69608919
],
[
2.29501955,
17.26735051,
5.04586618
],
[
3.04795429,
15.95904246,
33.44110586
],
[
0.41553777,
14.44407988,
8.5480249
],
[
0.09853543,
14.99490664,
42.44716087
],
[
2.73095194,
16.50986922,
17.55407991
],
[
0.85147027,
13.68659858,
21.05623863
],
[
3.47975478,
15.11236017,
46.13953266
],
[
3.16688444,
15.75238793,
30.06229364
],
[
0.53446792,
14.23742534,
5.16921268
],
[
1.22316294,
12.87608512,
33.76938923
],
[
2.15926765,
11.41415471,
8.79471791
],
[
1.84352467,
11.94287332,
42.56101294
],
[
0.97040042,
13.47994405,
17.67742641
],
[
2.59520015,
10.65667342,
21.30293164
],
[
1.71213974,
12.09393266,
46.26967853
],
[
1.35450799,
12.66960572,
29.95919695
],
[
2.2781978,
11.20750018,
5.41590569
],
[
4.82121705,
19.27650661,
32.94377456
],
[
5.6803708,
17.47400504,
8.5480249
],
[
5.34883914,
18.38716783,
43.09855511
],
[
4.49150357,
19.53979438,
17.43073341
],
[
6.1163033,
16.71652375,
21.05623863
],
[
5.2689819,
18.48109248,
45.4853209
],
[
4.9391369,
19.31634982,
30.56713864
],
[
5.79930096,
17.26735051,
5.16921268
],
[
6.5522358,
15.95904246,
33.56445236
],
[
3.91981928,
14.44407988,
8.67137141
],
[
3.60281694,
14.99490664,
42.57050737
],
[
6.23523345,
16.50986922,
17.67742641
],
[
4.35575167,
13.68659858,
21.17958513
],
[
6.98385596,
15.11291798,
46.26256936
],
[
6.67116584,
15.75238793,
30.18564014
],
[
4.03874933,
14.23742534,
5.29255918
],
[
4.77883296,
12.84046441,
33.70942266
],
[
5.66354906,
11.41415471,
8.91806441
],
[
5.34787291,
11.94237156,
42.6844811
],
[
4.47468182,
13.47994405,
17.80077291
],
[
6.09948155,
10.65667342,
21.42627813
],
[
5.21635426,
12.0937748,
46.39301889
],
[
4.90272382,
12.64866015,
30.27675494
],
[
5.78247921,
11.20750018,
5.53925219
],
[
8.38763267,
19.02694895,
33.38341943
],
[
9.18465231,
17.47400504,
8.67137141
],
[
8.85287386,
18.38658093,
43.22071852
],
[
7.99578498,
19.53979438,
17.55407991
],
[
9.62058471,
16.71652375,
21.17958513
],
[
8.77346291,
18.48240625,
45.60730461
],
[
8.56858141,
18.85833937,
29.96953431
],
[
9.30358236,
17.26735051,
5.29255918
],
[
10.0565172,
15.95904246,
33.68779886
],
[
7.42410069,
14.44407988,
8.79471791
],
[
7.10709834,
14.99490664,
42.69385387
],
[
9.73951486,
16.50986922,
17.80077291
],
[
7.86003318,
13.68659858,
21.30293163
],
[
10.48777523,
15.11247349,
46.38607019
],
[
10.17544736,
15.75238793,
30.30898664
],
[
7.54303084,
14.23742534,
5.41590569
],
[
8.33235616,
12.90084839,
34.027011
],
[
9.16783057,
11.41415471,
9.04141091
],
[
8.85213042,
11.9425879,
42.80773685
],
[
7.97896323,
13.47994405,
17.92411941
],
[
9.60376296,
10.65667342,
21.54962463
],
[
8.72073194,
12.09403023,
46.51668722
],
[
8.459829,
12.66403005,
30.20157885
],
[
9.28676061,
11.20750018,
5.66259868
],
[
8.93364784,
20.79630344,
30.51185202
],
[
9.33497164,
21.66543778,
29.32322744
],
[
8.02586634,
21.15967328,
31.01636569
],
[
9.74217665,
20.74413267,
31.25716734
],
[
9.68954128,
22.64217869,
29.70313535
],
[
8.49008333,
21.8521348,
28.64399675
],
[
10.16147652,
21.21908344,
28.74773031
]
] |
[
true,
true,
true
] |
C2H5Nb36Se72
|
C2H5Nb36Se72
|
A72B36C5D2
|
[
"C",
"H",
"Nb",
"Se"
] |
[
0.017391304347826087,
0.043478260869565216,
0.3130434782608696,
0.6260869565217392
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
6,
6,
1,
1,
1,
1,
1
] | 115
| 4
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0025__config_4606"
] |
[
"file:25.extxyz",
"frame:frame107",
"materials_project_id:mp-7007",
"system:random1651646"
] |
data/MD/2307/MD_1083028515909781345902307.json
|
data/MD/0617/MD_1130352181602052951950617.json
| null |
{"ads_id": 52, "ads_symbols": "*CH2CH3", "adsorption_site": [[9.5, 20.02, 31.22]], "anomaly": 0, "bulk_id": 1290, "bulk_mpid": "mp-7007", "bulk_symbols": "Se2Nb", "class": 2, "frame_number": "107", "miller_index": [2, 2, 1], "shift": 0.242, "system_id": "random1651646", "top": false, "hash": "11303521816020529519506175414532918360542872874390531754910215918622897607580993647426617553784372166089546741783572066885048599043391014164234293675248028", "id": "MD_1130352181602052951950617"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -655.51121032, "hash": "10830285159097813459023077103939093648477592801164946519776879331614832339495630334343195334199214709568168436145131899668469570659795599444633643115381987", "id": "MD_1083028515909781345902307"}
|
PO_1000074396345994304770300
|
10000743963459943047703002298285622299625454892177678658915272630511857201001760881727019791336132626382142573950534420314296746231553297271144935426041339
| 2025-04-16T20:28:37
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -309.317902
|
[
[
0.32551318,
-0.02232431,
2.39412621
],
[
0.4578324,
0.00176916,
0.30126332
],
[
-0.3151606,
-0.005645,
2.416583
],
[
-0.44458057,
0.03106176,
0.30663451
],
[
0.51083107,
0.07542424,
0.02778645
],
[
0.00987431,
-0.03469737,
-0.02576171
],
[
-0.46089211,
0.02587786,
0.0712729
],
[
-0.07314618,
-0.04783349,
-0.07257472
],
[
0.31212541,
0.00109032,
2.38269378
],
[
0.43490455,
0.04749414,
0.27104479
],
[
-0.33667439,
0.02785639,
2.36354914
],
[
-0.41517856,
0.01139337,
0.25676927
],
[
0.40306213,
-0.04111826,
-0.01722658
],
[
-0.04146589,
-0.00670055,
0.03699899
],
[
-0.49605688,
-0.01750485,
0.00407874
],
[
-0.00563069,
-0.000069,
0.01344136
],
[
0.01416117,
0.00385995,
-1.1607905
],
[
0.01044223,
-0.00029797,
-0.18327591
],
[
0.02946087,
0.00279625,
-0.12838597
],
[
-0.0189691,
-0.00536401,
-1.06821484
],
[
0.02193316,
-0.03318405,
0.17872811
],
[
-0.02235003,
-0.02067733,
-0.00038834
],
[
-0.01833705,
0.04872863,
-0.0178624
],
[
-0.10747072,
0.01882983,
0.5597444
],
[
-0.01213222,
-0.01590405,
-1.11164155
],
[
-0.003392,
-0.00974412,
-0.05839475
],
[
-0.02161785,
-0.02254023,
-0.16749284
],
[
-0.00158251,
-0.00316213,
-1.14761688
],
[
0.05954651,
-0.00140017,
0.34233088
],
[
0.02221213,
-0.06885489,
0.03561608
],
[
-0.00165231,
-0.04424803,
-0.03304179
],
[
0.04160246,
0.01581571,
0.58748933
],
[
-0.39589336,
0.00289798,
-0.93798461
],
[
-0.24176769,
-0.00508401,
-0.43233127
],
[
0.4005654,
-0.00152416,
-0.93416915
],
[
0.21791374,
-0.00718776,
-0.4757761
],
[
0.04297271,
0.01143255,
-0.09049709
],
[
0.06609563,
-0.04380219,
-0.00881786
],
[
-0.09809743,
0.00303775,
-0.50483491
],
[
0.05461965,
0.02303766,
-0.00656552
],
[
-0.38670955,
0.0006161,
-0.92719565
],
[
-0.20708564,
0.00329708,
-0.44073186
],
[
0.38582163,
0.00169001,
-0.91300199
],
[
0.23790876,
-0.02117314,
-0.4514739
],
[
0.11601676,
0.04387911,
-0.5979947
],
[
-0.00979892,
-0.02669848,
-0.01419904
],
[
-0.1129013,
0.04609826,
-0.59530041
],
[
0.01014011,
0.0601476,
0.02165036
],
[
0.00283084,
-0.01707062,
-0.04467934
],
[
0.04470335,
0.05275424,
0.06569256
],
[
0.01075197,
-0.01219335,
-0.01547012
],
[
0.00470141,
-0.02488246,
-0.05380186
]
] | null | null | null | null | null | -1.600858
| null | 2.437054
| 0.560328
| null |
CO_1229949095683285538896336
|
12299490956832855388963360153427797620754492133859877974716793929537135741059637761235211263067679893413382386092915171526060782600825203343171425897405251
|
7367614261842282746891614647604051417339701966537043868747459252699872291490147823831051927349961874890280352224646453727537730129389237087294906553375219
|
[
[
8.45881383,
0,
0
],
[
0,
10.63897182,
0
],
[
0,
0,
31.91691547
]
] |
[
[
2.20985352,
1.32987148,
11.52555277
],
[
2.20985352,
3.98961443,
14.18529562
],
[
6.24896031,
3.98961443,
11.52555277
],
[
6.24896031,
1.32987148,
14.18529562
],
[
2.20985352,
1.32987148,
16.84503879
],
[
2.21266591,
4.00733013,
19.47857753
],
[
6.24896031,
3.98961443,
16.84503879
],
[
6.15018158,
1.34079462,
19.36128127
],
[
2.20985352,
6.64935739,
11.52555277
],
[
2.20985352,
9.30910034,
14.18529562
],
[
6.24896031,
9.30910034,
11.52555277
],
[
6.24896031,
6.64935739,
14.18529562
],
[
2.20985352,
6.64935739,
16.84503879
],
[
2.31188391,
9.3317139,
19.35170684
],
[
6.24896031,
9.30910034,
16.84503879
],
[
6.15057906,
6.68591577,
19.34467267
],
[
0,
2.65974296,
12.85542436
],
[
0,
0,
15.51516721
],
[
0,
2.65974296,
15.51516721
],
[
0,
0,
12.85542436
],
[
0,
2.65974296,
18.17491006
],
[
0.30129677,
-0.04926748,
20.87570125
],
[
-0.23102983,
2.52567808,
20.75687202
],
[
0,
0,
18.17491006
],
[
0,
7.97922886,
12.85542436
],
[
0,
5.31948591,
15.51516721
],
[
0,
7.97922886,
15.51516721
],
[
0,
5.31948591,
12.85542436
],
[
0,
7.97922886,
18.17491006
],
[
-0.11972707,
5.08701118,
21.23637261
],
[
-0.22569308,
8.04774565,
20.79022967
],
[
0,
5.31948591,
18.17491006
],
[
3.20427185,
3.98961443,
11.52555277
],
[
3.20427185,
1.32987148,
14.18529562
],
[
5.25454198,
1.32987148,
11.52555277
],
[
5.25454198,
3.98961443,
14.18529562
],
[
3.20427185,
3.98961443,
16.84503879
],
[
3.19397037,
1.37379649,
19.60156203
],
[
5.25454198,
1.32987148,
16.84503879
],
[
5.29170426,
4.03747991,
19.59283562
],
[
3.20427185,
9.30910034,
11.52555277
],
[
3.20427185,
6.64935739,
14.18529562
],
[
5.25454198,
6.64935739,
11.52555277
],
[
5.25454198,
9.30910034,
14.18529562
],
[
3.20427185,
9.30910034,
16.84503879
],
[
3.16971091,
6.6970436,
19.5175133
],
[
5.25454198,
6.64935739,
16.84503879
],
[
5.24847625,
9.32723394,
19.6004826
],
[
2.52801269,
5.60767183,
22.55031733
],
[
1.93581782,
4.639031,
21.84187192
],
[
1.86451458,
3.69926689,
22.41256967
],
[
3.03390567,
6.47902862,
23.15729057
]
] |
[
true,
true,
true
] |
C2HGe16OSe16Zr16
|
C2Ge16HOSe16Zr16
|
A16B16C16D2EF
|
[
"C",
"Ge",
"H",
"O",
"Se",
"Zr"
] |
[
0.038461538461538464,
0.3076923076923077,
0.019230769230769232,
0.019230769230769232,
0.3076923076923077,
0.3076923076923077
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
6,
6,
1,
8
] | 52
| 6
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0006__config_568"
] |
[
"system:random2465077",
"materials_project_id:mp-4878",
"frame:frame137",
"file:6.extxyz"
] |
data/MD/7853/MD_6176314481451806164807853.json
|
data/MD/6972/MD_1155157207850823056216972.json
| null |
{"ads_id": 20, "ads_symbols": "*CHCO", "adsorption_site": [[1.1, 3.99, 21.76]], "anomaly": 0, "bulk_id": 7399, "bulk_mpid": "mp-4878", "bulk_symbols": "Ge2Se2Zr2", "class": 2, "frame_number": "137", "miller_index": [1, 1, 0], "shift": 0.125, "system_id": "random2465077", "top": true, "hash": "11551572078508230562169727969532799635223277064960432081094784932515386149970732128903892459835918586926335556443700230267045135196847572170657713878636871", "id": "MD_1155157207850823056216972"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -307.71704363, "hash": "6176314481451806164807853017852843291516399242125506397632275941754662885361078518450414368172586704652985738306160563084177677373017153370335444067517200", "id": "MD_6176314481451806164807853"}
|
PO_1000029209388610657744377
|
10000292093886106577443772513632328476035566958589475666156165971307775509145038984847279433329170076338778871306940675843259356692708572953642259395442174
| 2025-04-16T20:03:29
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -214.879071
|
[
[
0.1908597,
0.16077021,
0.35848608
],
[
0.10268045,
-0.2869589,
0.1622141
],
[
0.2337419,
0.18620921,
0.39751153
],
[
-0.08269315,
0.03461044,
-0.12563488
],
[
-0.03758756,
0.02240156,
-0.04868964
],
[
-0.33388623,
-0.36895367,
0.0938067
],
[
-0.08981668,
-0.14658398,
0.18238775
],
[
-0.0076531,
-0.10192704,
-0.15009362
],
[
0.21716741,
0.14880133,
0.35455156
],
[
0.11484033,
-0.31027934,
0.04990225
],
[
0.19844233,
0.3151058,
0.31516178
],
[
-0.06786314,
0.02148206,
-0.1367993
],
[
-0.05294934,
0.07304414,
-0.06008836
],
[
0.82396882,
0.12274008,
-0.12418778
],
[
0.05067963,
-0.08633034,
-0.00839476
],
[
-0.14144845,
-0.11341405,
-0.08536899
],
[
0.02936437,
-0.22553906,
0.08651055
],
[
0.08657519,
0.14946833,
0.16000774
],
[
0.10804537,
0.17306364,
0.19756747
],
[
0.09606827,
-0.0925513,
0.15867738
],
[
-0.08594008,
-0.02570555,
-0.08801742
],
[
0.0942715,
-0.0559538,
0.14587876
],
[
-0.14717641,
0.11181224,
-0.07748752
],
[
0.10220982,
-0.10075288,
0.08483093
],
[
0.04963703,
-0.18637051,
0.04740427
],
[
0.10886785,
0.16426414,
0.15142437
],
[
0.11876964,
0.19134729,
0.198949
],
[
0.07239626,
-0.02419597,
0.14040496
],
[
-0.70926595,
0.10845805,
-0.53613684
],
[
0.08624616,
-0.06829334,
0.14029649
],
[
-0.08661594,
0.08372198,
-0.19066532
],
[
0.12370327,
-0.16973896,
0.19624169
],
[
-0.27522806,
0.29753509,
-0.45165381
],
[
0.01542671,
-0.08069583,
0.01223622
],
[
-0.21479581,
-0.22324499,
-0.33021183
],
[
-0.17231309,
0.11849693,
-0.30958073
],
[
-0.26969999,
-0.03121019,
0.27629035
],
[
-0.03702635,
0.04760917,
-0.00937146
],
[
-0.04998723,
-0.09331136,
0.12840212
],
[
-0.20015712,
-0.05691845,
-0.12057557
],
[
-0.26330983,
0.32567575,
-0.47469055
],
[
0.00442211,
-0.10259988,
0.02528365
],
[
-0.19351957,
-0.1729968,
-0.34217511
],
[
-0.17252014,
0.13730428,
-0.32605109
],
[
0.21371749,
-0.22867422,
-0.32116837
],
[
0.01056682,
0.09114825,
0.01164527
],
[
-0.08585612,
0.16479949,
-0.0595079
],
[
-0.14282829,
-0.3534089,
-0.3131452
],
[
0.35978856,
1.40552525,
-0.52832494
],
[
0.30768061,
-0.94878537,
1.141948
]
] | null | null | null | null | null | -1.091221
| null | 1.544045
| 0.349409
| null |
CO_1140310580079979605185649
|
11403105800799796051856493948015439280963852283482531853699253543480817671849079528110110956079513727053723670683367010174359854466463815499747163126780367
|
5789525156347508527872238165462827383766012823317180167128254642071099433792165436172613202217014596745763547278040057632389333371686624885925762553571971
|
[
[
8.10616096,
0,
-4.68009421
],
[
0,
14.94016992,
-4.68009421
],
[
0,
0,
37.4407537
]
] |
[
[
0,
7.46441815,
12.63485044
],
[
0,
14.93450311,
12.63485044
],
[
0,
3.72937567,
17.31494465
],
[
0,
11.19946063,
12.63485044
],
[
0.05358099,
7.4602367,
17.39413845
],
[
-0.15723764,
0.16373201,
22.21752914
],
[
-0.21876705,
3.62574841,
21.92517395
],
[
0.09550898,
11.20348223,
17.52559265
],
[
4.05308048,
7.46441815,
10.29480334
],
[
4.05308048,
14.93450311,
10.29480334
],
[
4.05308048,
3.72937567,
14.97489755
],
[
4.05308048,
11.19946063,
10.29480334
],
[
4.08386363,
7.45254864,
15.05587483
],
[
4.21671031,
0.08100366,
19.57777999
],
[
3.7982488,
3.95703204,
19.36907863
],
[
4.19583784,
11.20711657,
15.18336032
],
[
1.35102685,
2.41503036,
14.97489741
],
[
1.35102685,
9.88511532,
10.29480319
],
[
2.70205363,
6.15007284,
12.63485021
],
[
2.70205363,
13.6201578,
12.63485021
],
[
1.48087604,
2.32093747,
19.88102575
],
[
1.35102685,
9.88511532,
14.97489741
],
[
2.80859022,
6.11560198,
17.49265747
],
[
2.75974979,
13.28681437,
17.17185934
],
[
5.40410733,
2.41503036,
12.6348503
],
[
5.40410733,
9.88511532,
7.95475609
],
[
6.75513411,
6.15007284,
10.2948031
],
[
6.75513411,
13.6201578,
10.2948031
],
[
5.34573422,
2.32335927,
17.35788082
],
[
5.40410733,
9.88511532,
12.6348503
],
[
6.81339438,
6.11877782,
15.14093288
],
[
6.72190039,
12.9581266,
14.95640893
],
[
2.70205363,
1.71262933,
12.6348503
],
[
2.70205363,
9.18271429,
12.6348503
],
[
1.35102685,
5.44767181,
14.9748975
],
[
1.35102685,
12.91775677,
10.29480329
],
[
2.70205363,
1.71262933,
17.31494451
],
[
2.7611066,
9.20513933,
17.39912209
],
[
1.34128471,
5.62297722,
19.82048579
],
[
1.35102685,
12.91775677,
14.9748975
],
[
6.75513411,
1.71262933,
10.29480319
],
[
6.75513411,
9.18271429,
10.2948032
],
[
5.40410733,
5.44767181,
12.63485039
],
[
5.40410733,
12.91775677,
7.95475618
],
[
6.75513411,
1.71262933,
14.97489741
],
[
6.80750177,
9.21203064,
15.07668871
],
[
5.50383743,
5.61303723,
17.43611417
],
[
5.40410733,
12.91775677,
12.6348504
],
[
6.32229518,
0.83919861,
18.99648678
],
[
6.92916122,
2.01377594,
18.44025491
]
] |
[
true,
true,
true
] |
Cu16N2Pb16Y16
|
Cu8NPb8Y8
|
A8B8C8D
|
[
"Cu",
"N",
"Pb",
"Y"
] |
[
0.32,
0.04,
0.32,
0.32
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
7,
7
] | 50
| 4
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0059__config_3277"
] |
[
"materials_project_id:mp-20865",
"system:random1415696",
"file:59.extxyz",
"frame:frame24"
] |
data/MD/6404/MD_1615319385915617013096404.json
|
data/MD/9853/MD_4680787737311893446229853.json
| null |
{"ads_id": 69, "ads_symbols": "*N2", "adsorption_site": [[6.51, 0.59, 18.3]], "anomaly": 0, "bulk_id": 6168, "bulk_mpid": "mp-20865", "bulk_symbols": "Cu2Y2Pb2", "class": 0, "frame_number": "24", "miller_index": [2, 0, 1], "shift": 0.287, "system_id": "random1415696", "top": true, "hash": "4680787737311893446229853962485265671686561231555529050283060260380174584119894398750151689519585357619194394245478007962173443799826510240490532411534202", "id": "MD_4680787737311893446229853"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -213.78784977, "hash": "1615319385915617013096404287061552720080526903579150060023692202293335470337394973541983431345775504099927160203605333785309168802498623883328045615940910", "id": "MD_1615319385915617013096404"}
|
PO_1000074722451481215470869
|
10000747224514812154708699501791908422994970020293156298928970488535676662169759676099268360660643541568900884102161629264091185176335442028541117629874312
| 2025-04-16T21:14:40
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -319.041076
|
[
[
0.00007934,
0.09531827,
0.09703631
],
[
0.03265222,
-0.032811,
-0.07813429
],
[
0.0047363,
-0.70714446,
0.75434051
],
[
0.01964043,
0.02451693,
-0.22921118
],
[
-0.00673239,
0.00259721,
0.00326487
],
[
-0.0103324,
-0.02058653,
-0.01319255
],
[
0.04716925,
-0.08086942,
0.00596661
],
[
0.00557268,
0.0092692,
-0.00044121
],
[
0.01009978,
0.0704405,
0.12863792
],
[
0.07531827,
-0.00882602,
-0.1388884
],
[
0.00829706,
-0.71073655,
0.76112232
],
[
0.00671238,
0.00897095,
-0.14727953
],
[
-0.01123319,
0.00890052,
0.00515789
],
[
0.00375108,
0.00723413,
0.00313982
],
[
-0.05632146,
0.14651625,
0.08295129
],
[
0.0084256,
-0.00343552,
0.0041315
],
[
-0.13366199,
-0.12471475,
0.00103335
],
[
0.11211595,
0.04560916,
-0.04319678
],
[
0.01118527,
0.28586926,
0.38906318
],
[
0.35759814,
0.25440097,
-0.07475069
],
[
-0.1507577,
0.13052312,
0.02756374
],
[
-0.11388821,
0.02220626,
-0.01909183
],
[
0.1559703,
0.20201883,
-0.19439895
],
[
-0.32693097,
-0.30712725,
0.36230572
],
[
-0.00417691,
0.10886863,
-0.63668133
],
[
-0.26926853,
-0.0755734,
-0.45248243
],
[
-0.05426291,
-0.07456364,
-0.04546789
],
[
0.2986776,
-0.24128779,
0.33564541
],
[
-0.00331711,
-0.00553015,
0.00104056
],
[
0.02750024,
-0.00508466,
-0.00555872
],
[
-0.01244227,
0.00631145,
-0.00696924
],
[
0.00490277,
0.04654085,
-0.00061466
],
[
-0.00096269,
-0.00238958,
0.01141915
],
[
-0.01407286,
-0.02523509,
0.02548181
],
[
-0.00365234,
-0.00210998,
-0.00029791
],
[
0.01011993,
0.00626333,
0.00195399
],
[
-0.00090433,
-0.00115518,
0.00746989
],
[
-0.01287037,
-0.00969491,
-0.00290609
],
[
0.00496011,
-0.01036281,
0.01393611
],
[
0.00001654,
0.01416757,
0.00715814
],
[
0.0551204,
-0.22744495,
-0.13998348
],
[
0.10318471,
0.03426379,
-0.06479187
],
[
-0.04983826,
0.27708026,
0.40446242
],
[
0.24509312,
0.23210392,
-0.09821896
],
[
-0.21364567,
0.5249175,
-0.23395713
],
[
-0.06709302,
-0.00920035,
-0.00989663
],
[
0.27183829,
0.4461786,
-0.21727501
],
[
-0.31862988,
-0.29195057,
0.36850311
],
[
0.00573908,
0.11980547,
-0.61551508
],
[
-0.37842821,
-0.24007638,
-0.49234457
],
[
-0.10841765,
0.24813727,
-0.21167974
],
[
0.33042213,
-0.25555451,
0.36518041
],
[
0.00862273,
-0.00159585,
0.02348026
],
[
0.01157092,
-0.00883183,
0.00894943
],
[
-0.00273035,
0.01789815,
0.00948452
],
[
0.00484971,
0.0013966,
0.00382001
],
[
0.0059111,
-0.00600907,
0.00035733
],
[
-0.01586821,
-0.00514268,
-0.01658035
],
[
-0.00110524,
-0.00503807,
0.00248081
],
[
0.0006965,
0.00644526,
0.00235998
],
[
0.00750214,
0.0099171,
0.00590723
],
[
-0.00120902,
0.00500729,
-0.00057352
],
[
0.00553978,
0.01147575,
-0.00438064
],
[
0.00012936,
0.00508562,
-0.0028468
],
[
0.1890742,
-0.05425012,
-0.02292876
],
[
0.03741757,
0.03538707,
-0.00592273
],
[
-0.1030582,
-0.04400529,
0.00968692
],
[
0.07078703,
0.0275299,
0.00272498
],
[
-0.0166469,
0.00539608,
0.07737953
],
[
0.01653958,
-0.00717525,
0.00178016
],
[
-0.05638282,
0.02735519,
-0.03846083
],
[
-0.05669754,
0.0735894,
-0.05145739
]
] | null | null | null | null | null | -1.513146
| null | 1.041404
| 0.193376
| null |
CO_4558361602382693968382334
|
4558361602382693968382334948362774447155863656658491751133912658989225818056305717666514696358287670982215978074109344472921569782376987504940296165829496
|
13094567338473873289874461523453215152039249700559032725862237847173066113739761093057604274850549533419990580692308114690568070636794342726460007421169170
|
[
[
11.29395261,
0,
0
],
[
5.6469763,
9.78084987,
4.482322
],
[
0,
0,
31.376254
]
] |
[
[
5.64697625,
3.26028326,
14.56754659
],
[
8.4704644,
8.15070819,
19.04986854
],
[
2.82348821,
1.63014168,
12.32638554
],
[
5.64697636,
6.52056661,
16.8087075
],
[
5.48039858,
3.13517875,
19.04266541
],
[
8.57965089,
8.22086535,
23.42114178
],
[
2.82348821,
1.63014168,
16.80870746
],
[
5.5628686,
6.50300001,
21.2299554
],
[
11.29395255,
3.26028326,
14.56754659
],
[
14.1174407,
8.15070819,
19.04986854
],
[
8.47046451,
1.63014168,
12.32638554
],
[
11.29395266,
6.52056661,
16.8087075
],
[
11.18795621,
3.12906611,
19.02074815
],
[
14.01626772,
8.35975596,
23.35901895
],
[
8.47046451,
1.63014168,
16.80870746
],
[
11.27790633,
6.60818151,
21.23279746
],
[
4.24991437,
4.06687738,
16.80870763
],
[
7.07340252,
8.95730231,
16.80870737
],
[
5.6469763,
1.64709512,
12.3263855
],
[
8.47046445,
6.53752005,
16.80870746
],
[
7.04403824,
4.06687738,
16.80870763
],
[
9.86752639,
8.95730231,
16.80870737
],
[
4.22055009,
0.82354756,
14.56754641
],
[
7.04403824,
5.71397249,
14.56754646
],
[
2.82348815,
3.24332982,
14.56754632
],
[
5.6469763,
8.13375475,
19.04986859
],
[
1.42642621,
0.82354756,
14.56754641
],
[
4.24991436,
5.71397249,
14.56754646
],
[
3.8801739,
3.9307032,
21.17556798
],
[
6.9888391,
8.74342222,
21.33170106
],
[
5.64043637,
1.6420346,
16.8384655
],
[
8.53768487,
6.41697313,
21.33980738
],
[
6.61610202,
4.14483212,
21.08337934
],
[
9.79032816,
8.96550707,
21.25968901
],
[
4.18973861,
0.77705096,
19.07616256
],
[
7.2014001,
5.80159962,
19.03869981
],
[
2.53747242,
3.03870348,
19.02869643
],
[
5.2080741,
7.86698461,
23.3887583
],
[
1.38108896,
0.4359983,
19.13827822
],
[
4.38304296,
5.60340957,
19.09878646
],
[
9.89689067,
4.06687738,
16.80870763
],
[
12.72037882,
8.95730231,
16.80870737
],
[
11.29395261,
1.64709512,
12.3263855
],
[
14.11744076,
6.53752005,
16.80870746
],
[
12.69101455,
4.06687738,
16.80870763
],
[
15.5145027,
8.95730231,
16.80870737
],
[
9.86752639,
0.82354756,
14.56754641
],
[
12.69101454,
5.71397249,
14.56754646
],
[
8.47046446,
3.24332982,
14.56754632
],
[
11.29395261,
8.13375475,
19.04986859
],
[
7.07340252,
0.82354756,
14.56754641
],
[
9.89689067,
5.71397249,
14.56754646
],
[
9.44674529,
3.9459848,
21.58077096
],
[
12.68087184,
8.94763599,
21.23141426
],
[
11.44108045,
1.59952547,
16.88424691
],
[
14.17484645,
6.48252194,
21.54123236
],
[
12.20318525,
4.20656787,
21.12635383
],
[
15.45409767,
9.03003115,
21.21386763
],
[
9.8596134,
0.83284387,
19.02861844
],
[
12.89209247,
5.83105621,
19.09968104
],
[
8.42526967,
3.19960805,
19.07172834
],
[
11.36534247,
8.01346419,
23.39084863
],
[
7.04988879,
0.78989879,
19.06150022
],
[
10.08682384,
5.527933,
19.16830005
],
[
8.87742911,
4.0276322,
23.56456147
],
[
9.13768825,
5.349932,
24.30649087
],
[
7.80338906,
3.77897415,
23.55140917
],
[
10.46725589,
3.18005349,
24.34091179
],
[
9.00333177,
5.14033308,
25.39170513
],
[
10.19965878,
5.66616888,
24.16041693
],
[
9.55749503,
2.91335906,
24.10357472
],
[
8.21961171,
6.34863375,
23.89480017
]
] |
[
true,
true,
true
] |
C2H4Ga16O2Pd48
|
CGa8H2OPd24
|
A24B8C2DE
|
[
"C",
"Ga",
"H",
"O",
"Pd"
] |
[
0.027777777777777776,
0.2222222222222222,
0.05555555555555555,
0.027777777777777776,
0.6666666666666666
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
6,
6,
1,
1,
1,
1,
8,
8
] | 72
| 5
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0118__config_4252"
] |
[
"materials_project_id:mp-1184278",
"system:random1251976",
"file:118.extxyz",
"frame:frame223"
] |
data/MD/2166/MD_6277280645710413589102166.json
|
data/MD/7981/MD_1133196019806107555537981.json
| null |
{"ads_id": 48, "ads_symbols": "*OCH2CHOH", "adsorption_site": [[7.23, 7.03, 22.85]], "anomaly": 0, "bulk_id": 3429, "bulk_mpid": "mp-1184278", "bulk_symbols": "Ga2Pd6", "class": 0, "frame_number": "223", "miller_index": [1, 0, 2], "shift": 0.0, "system_id": "random1251976", "top": true, "hash": "11331960198061075555379810798869034820963242262756821494464475963877030727325472389357153322191260616085201564312717718298391681213100284800875990605699266", "id": "MD_1133196019806107555537981"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -317.52792996000005, "hash": "6277280645710413589102166997082811731036267710479616754808931313535293340003917227046170183888952940762303296517705638466672368450330153463576057327667003", "id": "MD_6277280645710413589102166"}
|
PO_1000018351280045906790510
|
10000183512800459067905108670964735720009969422401628977418431492636438913625816383487549965014517467221306406297939099839018715783417741606278607505065126
| 2025-04-16T20:57:06
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -296.146687
|
[
[
-0.01323693,
-0.04673004,
-0.41428255
],
[
-0.00002267,
0.16233231,
0.63984877
],
[
-0.00681681,
-0.34127293,
0.29970647
],
[
-0.00000267,
0.39655485,
-0.18228477
],
[
0.00520003,
0.02993932,
-0.25828639
],
[
-0.0000058,
0.0470556,
0.41019167
],
[
-0.05880155,
-0.02933281,
-0.35216755
],
[
-0.00000474,
0.02339045,
0.22820354
],
[
-0.02074315,
-0.27803361,
0.10964558
],
[
-0.00000558,
0.36340777,
-0.30243813
],
[
-0.01050322,
0.04558641,
-0.30549475
],
[
0.00000153,
0.0729096,
0.44599649
],
[
0.01323487,
-0.04673968,
-0.41427058
],
[
0.00001719,
0.00250667,
0.23941766
],
[
0.00681696,
-0.34126728,
0.29970481
],
[
5.9e-7,
0.32976923,
-0.29837526
],
[
-0.00519413,
0.02994051,
-0.25828873
],
[
0.00000557,
0.06875695,
0.44339972
],
[
0.0587982,
-0.02932114,
-0.35216216
],
[
0.00000373,
-0.01313959,
0.20631264
],
[
0.02074176,
-0.2780226,
0.10963536
],
[
0.00000189,
0.33400956,
-0.29753318
],
[
0.01050309,
0.04559074,
-0.30549238
],
[
5.9e-7,
0.07589678,
0.44917369
],
[
-0.05604631,
0.17559944,
-0.47773977
],
[
-0.000005,
-0.02381583,
0.207388
],
[
-0.30097775,
-0.43968503,
-0.04860344
],
[
0.00000101,
0.3080717,
-0.07300104
],
[
0.02190999,
-0.12387337,
-0.51059148
],
[
-0.00000257,
-0.17091817,
0.544047
],
[
0.0092115,
0.14330773,
-0.43926763
],
[
0.00000562,
-0.07079258,
0.32022212
],
[
-0.00100818,
-0.28943363,
0.11002509
],
[
-0.00000258,
0.39895147,
-0.27918516
],
[
-0.0100714,
-0.12613727,
-0.46370192
],
[
-0.00000238,
-0.17945763,
0.56727828
],
[
0.0560522,
0.17560573,
-0.47774129
],
[
0.00000727,
0.0617972,
0.34191098
],
[
0.30097984,
-0.43968792,
-0.04861119
],
[
1.4e-7,
0.28583187,
-0.0765633
],
[
-0.0219098,
-0.12387518,
-0.51058804
],
[
8.3e-7,
-0.15577919,
0.54880249
],
[
-0.00921298,
0.14329883,
-0.43926493
],
[
0.00000129,
0.07550788,
0.38404417
],
[
0.00100916,
-0.28943134,
0.11002663
],
[
0.00000172,
0.25025229,
-0.08233198
],
[
0.0100725,
-0.12614217,
-0.46370656
],
[
0.00000223,
-0.16530074,
0.56234766
],
[
-0.00000511,
0.08231886,
0.55464534
]
] | null | null | null | null | null | 0.225643
| null | 0.66012
| 0.413765
| null |
CO_1170422016096300364522839
|
11704220160963003645228392668105777385329771440376016365877613426842767504253889842055006001548702841443863392226918145943660451682391663117532089746074985
|
11444453827168544908269929721941320175125919149025453221127120057913910514363631564084904349168625499125995136078370960684425691961715559893783263794434238
|
[
[
8.0942044,
0,
0
],
[
0,
9.9187399,
-0.10347962
],
[
0,
0,
30.90531441
]
] |
[
[
1.0116424,
2.11731968,
19.3915273
],
[
3.03532964,
4.59596567,
16.89368873
],
[
1.01177555,
1.21776417,
16.60578109
],
[
3.03532665,
3.74160578,
14.24779351
],
[
1.01177555,
0.31606055,
13.80561432
],
[
3.03532665,
2.83990217,
11.44762673
],
[
1.01001619,
7.0773655,
19.34155903
],
[
3.03532722,
9.60234727,
17.00461442
],
[
1.01177555,
6.17713412,
16.55404128
],
[
3.03532665,
8.70097573,
14.1960537
],
[
1.01177555,
5.2754305,
13.75387451
],
[
3.03532665,
7.79927212,
11.39588692
],
[
5.05901098,
2.11732186,
19.39152573
],
[
7.0824261,
4.64240809,
17.05713589
],
[
5.05887775,
1.21776417,
16.60578109
],
[
7.08242885,
3.74160578,
14.24779351
],
[
5.05887775,
0.31606055,
13.80561432
],
[
7.08242885,
2.83990217,
11.44762673
],
[
5.06063719,
7.07736391,
19.34156245
],
[
7.08242828,
9.60155318,
17.00427316
],
[
5.05887775,
6.17713412,
16.55404128
],
[
7.08242885,
8.70097573,
14.1960537
],
[
5.05887775,
5.2754305,
13.75387451
],
[
7.08242885,
7.79927212,
11.39588692
],
[
1.00245807,
4.5780436,
18.60108466
],
[
3.03532778,
2.18902315,
17.85099117
],
[
1.01177555,
3.67221835,
15.81540325
],
[
3.03532665,
1.2871516,
15.03817135
],
[
1.01177555,
2.77051473,
13.01523648
],
[
3.03532665,
0.38544799,
12.23800458
],
[
1.01234255,
9.53803158,
18.54711167
],
[
3.03532616,
7.15691399,
17.80050963
],
[
1.01177555,
8.6315883,
15.76366344
],
[
3.03532665,
6.24652155,
14.98643154
],
[
1.01177555,
7.72988468,
12.96349667
],
[
3.03532665,
5.34481794,
12.18626477
],
[
5.06819491,
4.5780432,
18.60108559
],
[
7.08242764,
2.19255303,
17.8524653
],
[
5.05887775,
3.67221835,
15.81540325
],
[
7.08242885,
1.2871516,
15.03817135
],
[
5.05887775,
2.77051473,
13.01523648
],
[
7.08242885,
0.38544799,
12.23800458
],
[
5.05831083,
9.53803327,
18.54711227
],
[
7.08242901,
7.15147415,
17.80159089
],
[
5.05887775,
8.6315883,
15.76366344
],
[
7.08242885,
6.24652155,
14.98643154
],
[
5.05887775,
7.72988468,
12.96349667
],
[
7.08242885,
5.34481794,
12.18626477
],
[
3.0353277,
5.06382579,
18.43872402
]
] |
[
true,
true,
true
] |
HNi24Ti24
|
HNi24Ti24
|
A24B24C
|
[
"H",
"Ni",
"Ti"
] |
[
0.02040816326530612,
0.4897959183673469,
0.4897959183673469
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
1
] | 49
| 3
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0143__config_3321"
] |
[
"system:random165260",
"file:143.extxyz",
"frame:frame2",
"materials_project_id:mp-1067248"
] |
data/MD/1937/MD_2100280200142686332391937.json
|
data/MD/4227/MD_6148063022956348444794227.json
| null |
{"ads_id": 1, "ads_symbols": "*H", "adsorption_site": [[3.04, 5.02, 18.27]], "anomaly": 0, "bulk_id": 1602, "bulk_mpid": "mp-1067248", "bulk_symbols": "Ti2Ni2", "class": 0, "frame_number": "2", "miller_index": [1, 1, 0], "shift": 0.0, "system_id": "random165260", "top": true, "hash": "6148063022956348444794227071808496609257758424274608600686758609548049710283602630726026403630845317004769587797730116897944483701180711354330112857550505", "id": "MD_6148063022956348444794227"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -296.3723296, "hash": "2100280200142686332391937803709206636444594010889721072366547784441934243334478227702921554320915663248739264631059526858704086540907461033058806000752410", "id": "MD_2100280200142686332391937"}
|
PO_1000028651703185715872773
|
10000286517031857158727739725453276471588989685358788431314181048410540715424501369706470845700335301519625979881184300193784976337021023386394424618021399
| 2025-04-16T17:12:12
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -581.270552
|
[
[
0.0477042,
0.02124134,
0.01446528
],
[
0.01492365,
0.03267696,
0.00286231
],
[
-0.03594379,
0.03898285,
-0.00406407
],
[
0.02576134,
-0.0197349,
-0.01022669
],
[
0.02068364,
0.0613377,
-0.01283799
],
[
-0.01467926,
-0.0252796,
-0.02889776
],
[
0.00805133,
0.0022419,
-0.03418737
],
[
0.02084178,
-0.01370404,
0.09416217
],
[
0.02958516,
0.0529816,
-0.81753387
],
[
0.02413889,
0.03140967,
3.56168347
],
[
-0.00380928,
-0.03737194,
3.51344561
],
[
0.00722084,
0.06869148,
-0.82323782
],
[
-0.40094187,
-0.09349735,
-0.35680561
],
[
0.85820955,
2.32906731,
-1.06332188
],
[
0.36639807,
-0.04358139,
0.06847898
],
[
-1.80152338,
-0.00909722,
1.71137006
],
[
-0.01062657,
-0.003039,
0.00713145
],
[
-0.02558238,
-0.01785145,
0.00230104
],
[
-0.07350932,
0.04660156,
-0.00037277
],
[
0.03214025,
0.10337131,
0.01031631
],
[
0.00241065,
0.04292543,
-0.02268678
],
[
-0.02065306,
-0.02587581,
-0.02442705
],
[
0.00551031,
0.0135675,
0.02800475
],
[
0.06945737,
-0.0043197,
-0.02175234
],
[
-0.00761134,
-0.00407453,
-0.75897272
],
[
-0.01951882,
0.00963044,
3.58447834
],
[
-0.02262013,
-0.04283911,
3.50560016
],
[
0.03433521,
0.03754457,
-0.88797642
],
[
-0.40084571,
-0.0981048,
-0.36118655
],
[
0.85757746,
2.33258998,
-1.06291038
],
[
0.38997863,
0.15806833,
0.0260501
],
[
-1.57535681,
-0.10049684,
1.83645071
],
[
-0.01438525,
-0.01126826,
0.01071747
],
[
-0.00005937,
0.00456673,
0.00318865
],
[
-0.01308124,
-0.04323122,
-0.00617447
],
[
-0.02097803,
0.01145421,
-0.00904621
],
[
-0.00701348,
-0.00457416,
-0.00871554
],
[
-0.05127459,
-0.03699494,
-0.01398487
],
[
-0.00007276,
0.00224034,
-0.00446977
],
[
0.03853069,
-0.04747362,
-0.0004675
],
[
-0.00934353,
-0.04420712,
-0.00758538
],
[
-0.02164221,
-0.00552805,
0.03162068
],
[
-0.10171577,
0.00903819,
-0.03616868
],
[
0.03974112,
0.03504891,
-0.01109866
],
[
-0.03437162,
0.0071569,
-0.00941556
],
[
0.03585367,
-0.03876437,
-0.00507252
],
[
0.02993406,
-0.01296859,
0.02311233
],
[
-0.04407499,
0.00403634,
-0.03073608
],
[
0.84137184,
-1.02886748,
-0.64007986
],
[
-0.26023114,
-0.61702422,
-0.75138531
],
[
-0.82588008,
0.9897846,
-0.63711187
],
[
0.2198735,
0.51593118,
-0.74018114
],
[
-0.85708993,
-1.00860808,
-0.67320939
],
[
0.24118312,
-0.55123082,
-0.74043864
],
[
-0.27217364,
0.44656932,
-0.79127037
],
[
0.86173533,
0.98299686,
-0.62652102
],
[
-0.35744662,
0.61928887,
0.03485257
],
[
-0.18723039,
-0.12163507,
-0.06640077
],
[
0.75634081,
-0.63519533,
-0.18945498
],
[
0.14174076,
0.05389097,
-0.80011001
],
[
0.77116751,
0.6467744,
-0.3719185
],
[
0.00532724,
0.01572962,
-0.5022799
],
[
-0.4773437,
-0.67890023,
0.37769902
],
[
0.5889482,
-1.89319847,
1.17290447
],
[
-0.00101257,
0.02171952,
-0.00453743
],
[
0.00662733,
-0.01051726,
0.02002838
],
[
0.00859858,
0.02403401,
-0.01500222
],
[
0.00487817,
-0.01234665,
0.01219909
],
[
0.00246619,
-0.040408,
0.04090131
],
[
0.01600141,
-0.01487854,
0.00283049
],
[
-0.0133781,
-0.00782224,
-0.01128443
],
[
0.04195936,
0.02982577,
0.03249488
],
[
0.00098089,
-0.03377351,
-0.00483169
],
[
-0.00017388,
-0.0097103,
0.02796645
],
[
0.04011794,
0.03826854,
-0.04263001
],
[
0.01198583,
-0.01248743,
-0.01818428
],
[
0.01675548,
-0.04051372,
-0.02578806
],
[
-0.03163221,
-0.06588689,
-0.01066154
],
[
0.02018194,
-0.00805805,
0.03153973
],
[
-0.03480026,
-0.00528872,
-0.03692662
],
[
0.8597531,
-1.03775105,
-0.65548747
],
[
-0.24592612,
-0.54813709,
-0.77247137
],
[
-0.84250828,
1.01449171,
-0.64542718
],
[
0.22504195,
0.53771527,
-0.70471652
],
[
-0.83941426,
-1.0055855,
-0.65590184
],
[
0.27112106,
-0.67156291,
-0.73414731
],
[
-0.27403369,
0.45625557,
-0.77315541
],
[
0.87458199,
0.98969362,
-0.62948775
],
[
-0.35561771,
0.61490847,
0.03515109
],
[
-0.18407415,
-0.11494541,
-0.06613031
],
[
0.4925593,
-0.56302656,
0.1383051
],
[
-0.26325825,
-0.38762977,
-0.52280341
],
[
0.68924101,
0.56787072,
-0.24175711
],
[
0.05309687,
0.1968357,
-0.9274499
],
[
-0.4771164,
-0.68409748,
0.37400654
],
[
0.58919414,
-1.89566224,
1.1760931
],
[
-0.02217528,
-0.06739309,
0.00879948
],
[
-0.04222662,
0.23740004,
0.02175533
],
[
-0.07317909,
0.13904799,
-0.0925549
],
[
0.05733819,
-0.03948417,
0.01306493
]
] | null | null | null | null | null | 2.129477
| null | 3.584544
| 0.668759
| null |
CO_1298292799065826832411792
|
1298292799065826832411792736771395155772046240369501813885805040250800842827290763258784221207543916192184443052065677145981623407783211745178990670083656
|
9926513769391910549297152628194808264153497700101827106332310783256717088491787913659690977300285989210550663153822956030241063557400933029680350345177428
|
[
[
12.1597637,
0,
0
],
[
-3.03994093,
26.09446638,
-1.75511071
],
[
0,
0,
28.08177138
]
] |
[
[
-0.01682957,
10.65190913,
15.86071971
],
[
3.02987857,
10.63001118,
14.51956881
],
[
0.00079482,
23.67019808,
12.76429542
],
[
3.04597824,
23.66780939,
14.08847987
],
[
0.21430601,
17.22668967,
15.73682728
],
[
2.88730053,
17.1787103,
14.4871429
],
[
-0.27535241,
4.14829499,
15.94587434
],
[
2.99895875,
4.12049995,
14.45558802
],
[
0,
10.63109018,
12.79768236
],
[
3.03994092,
10.63109018,
11.04257165
],
[
0,
23.67832337,
9.28746094
],
[
3.03994092,
23.67832337,
11.04257165
],
[
0,
17.15470678,
12.79768236
],
[
3.03994092,
17.15470678,
11.04257165
],
[
0,
4.10747359,
12.79768236
],
[
3.03994092,
4.10747359,
11.04257165
],
[
6.06712735,
10.66130653,
15.85397985
],
[
9.11602689,
10.64369981,
14.51703426
],
[
6.08227495,
23.67041205,
12.7723068
],
[
9.12921564,
23.67600253,
14.09158842
],
[
6.29380644,
17.22782295,
15.73640004
],
[
8.96713022,
17.17861427,
14.48732852
],
[
5.53147711,
3.49477343,
15.92522913
],
[
9.20011047,
4.06591815,
14.56060771
],
[
6.07988185,
10.63109018,
12.79768236
],
[
9.11982277,
10.63109018,
11.04257165
],
[
6.07988185,
23.67832337,
9.28746094
],
[
9.11982277,
23.67832337,
11.04257165
],
[
6.07988185,
17.15470678,
12.79768236
],
[
9.11982277,
17.15470678,
11.04257165
],
[
6.07988185,
4.10747359,
12.79768236
],
[
9.11982277,
4.10747359,
11.04257165
],
[
1.0777664,
12.42025858,
14.49397087
],
[
4.18160414,
11.94192665,
16.67889651
],
[
11.07051687,
8.86345625,
14.51253076
],
[
1.87219924,
9.38709547,
16.71347214
],
[
1.9594918,
25.45914232,
12.74727902
],
[
-1.14368278,
24.95094919,
14.93490786
],
[
1.1583907,
22.39049831,
14.92152657
],
[
-1.96252878,
21.89879715,
12.70708134
],
[
-1.09445905,
15.4234908,
14.70923638
],
[
2.39500353,
17.37071834,
16.97879952
],
[
1.07189056,
5.86786187,
14.50910758
],
[
4.07690861,
5.64694116,
16.4182133
],
[
1.03450974,
2.36969616,
14.49352528
],
[
2.95867801,
3.67790492,
17.10328623
],
[
-1.1180251,
18.9611912,
14.61998826
],
[
2.01485579,
18.87225839,
12.81010846
],
[
1.01331366,
12.3321754,
11.04257155
],
[
4.05325458,
12.3321754,
12.79768226
],
[
-1.01331366,
8.93000497,
11.04257148
],
[
2.02662726,
8.93000497,
12.79768219
],
[
2.02662726,
25.37940859,
9.28746084
],
[
-1.01331367,
25.37940859,
11.04257155
],
[
1.01331366,
21.97723816,
11.04257148
],
[
-2.02662727,
21.97723816,
9.28746077
],
[
-1.01331363,
15.46100604,
11.04257156
],
[
2.02662729,
15.46100604,
12.79768228
],
[
1.01331363,
5.80117433,
11.04257146
],
[
4.05325456,
5.80117433,
12.79768217
],
[
1.01331369,
2.41377285,
11.04257156
],
[
4.05325462,
2.41377285,
12.79768228
],
[
-1.0133137,
18.84840752,
11.04257146
],
[
2.02662723,
18.84840752,
9.28746075
],
[
7.15615326,
12.42961553,
14.48680493
],
[
10.26173466,
11.9511714,
16.67177125
],
[
4.99986614,
8.85118428,
14.5147729
],
[
7.95220375,
9.41369435,
16.71787345
],
[
8.03624966,
25.46131573,
12.7408327
],
[
4.9349986,
24.92769224,
14.93221184
],
[
7.2454021,
22.40807111,
14.93967892
],
[
4.11670396,
21.88858821,
12.69737128
],
[
4.98363592,
15.42400539,
14.70763789
],
[
8.47208189,
17.37015104,
16.97954871
],
[
6.99384024,
5.48824218,
14.93957906
],
[
10.22834067,
5.92724087,
16.27275146
],
[
7.18118499,
2.27890986,
14.42765293
],
[
10.20139828,
2.33125849,
16.26315606
],
[
4.96293252,
18.96170369,
14.61774488
],
[
8.09387499,
18.87328573,
12.81129209
],
[
7.09319551,
12.3321754,
11.04257155
],
[
10.13313643,
12.3321754,
12.79768226
],
[
5.06656819,
8.93000497,
11.04257148
],
[
8.10650911,
8.93000497,
12.79768219
],
[
8.10650911,
25.37940859,
9.28746084
],
[
5.06656818,
25.37940859,
11.04257155
],
[
7.09319551,
21.97723816,
11.04257148
],
[
4.05325458,
21.97723816,
9.28746077
],
[
5.06656822,
15.46100604,
11.04257156
],
[
8.10650914,
15.46100604,
12.79768228
],
[
7.09319548,
5.80117433,
11.04257146
],
[
10.13313641,
5.80117433,
12.79768217
],
[
7.09319554,
2.41377285,
11.04257156
],
[
10.13313647,
2.41377285,
12.79768228
],
[
5.06656815,
18.84840752,
11.04257146
],
[
8.10650908,
18.84840752,
9.28746075
],
[
6.97377815,
2.5523115,
19.03855072
],
[
6.38944238,
2.86840343,
17.9682613
],
[
7.40580847,
3.42285734,
19.40675771
],
[
5.7762089,
1.88966314,
17.2811131
]
] |
[
true,
true,
true
] |
HN2Nb32OSe64
|
HN2Nb32OSe64
|
A64B32C2DE
|
[
"H",
"N",
"Nb",
"O",
"Se"
] |
[
0.01,
0.02,
0.32,
0.01,
0.64
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
7,
7,
1,
8
] | 100
| 5
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0030__config_3214",
"OC20_IS2RES_val_ood_cat__file_random1828728__config_158"
] |
[
"file:30.extxyz",
"system:random1828728",
"frame:frame158",
"materials_project_id:mp-1102559",
"open_catalyst_id:random1828728",
"frame:158",
"file:random1828728.extxyz"
] |
data/MD/0947/MD_7203176313668429361900947.json
|
data/MD/3518/MD_1296176694467854770813518.json
| null |
{"ads_id": 73, "ads_symbols": "*NONH", "adsorption_site": [[5.81, 1.82, 15.83]], "anomaly": 0, "bulk_id": 2771, "bulk_mpid": "mp-1102559", "bulk_symbols": "Nb4Se8", "class": 2, "frame_number": "158", "miller_index": [1, 1, 1], "shift": 0.109, "system_id": "random1828728", "top": false, "hash": "12961766944678547708135187974071115005763707869717212434912734049931897483881934880539333553154532648491439646136549919417084090347240997502883703001349792", "id": "MD_1296176694467854770813518"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -583.40002946, "hash": "7203176313668429361900947735761560800291701351191065816914190292615211639258751496303711880654004912119444455643212534414465245097349789326774553582955203", "id": "MD_7203176313668429361900947"}
|
PO_1000051760270623011842741
|
10000517602706230118427415307168335938529909464251732238383962697864193672491554041120594445734606573723590040457660489833313668229858546607078503351053937
| 2025-04-16T15:42:59
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -788.616209
|
[
[
0.01503458,
0.11511382,
-0.04562847
],
[
0.00175672,
-0.00432584,
0.0007455
],
[
-0.02926178,
-0.0332007,
-0.6196858
],
[
0.00800654,
-0.37815614,
-0.62039614
],
[
-0.01143555,
0.00289636,
-0.02334007
],
[
0.00778253,
-0.10779563,
0.02317543
],
[
-0.00175072,
0.24320338,
0.24192658
],
[
-0.00510388,
0.00123303,
0.00175782
],
[
-0.00150848,
-0.08141377,
-0.66315157
],
[
0.00808638,
-0.0563548,
-0.40322882
],
[
-0.00667029,
0.00135605,
-0.00426042
],
[
0.01094609,
-0.15923635,
0.03020935
],
[
-0.00722356,
-0.01364269,
0.03812661
],
[
0.00343966,
-0.00529738,
-0.0040908
],
[
0.03149753,
-0.03405179,
-0.61994611
],
[
0.00466283,
-0.28440112,
-0.57673092
],
[
-0.00353033,
0.00398884,
0.00950786
],
[
0.01458494,
-0.10852615,
0.02338617
],
[
0.03070914,
0.24575183,
0.24724805
],
[
0.00743545,
-0.00094587,
0.00976536
],
[
-0.0006175,
-0.09439896,
-0.72144846
],
[
0.00219967,
-0.0566901,
-0.42046756
],
[
0.00051153,
0.00543651,
-0.00371673
],
[
0.00967484,
-0.1368546,
0.03405215
],
[
-0.25231376,
0.86620891,
0.40164147
],
[
0.54331876,
-0.42132105,
-0.37447031
],
[
-0.00832275,
0.00603084,
-0.00515129
],
[
0.00333505,
-0.01510395,
0.00818061
],
[
0.26010557,
0.8396098,
0.41550808
],
[
-0.65425,
-0.4650426,
-0.89410306
],
[
-0.01030498,
0.01210542,
0.0150657
],
[
0.57085284,
-0.06280886,
-0.56670853
],
[
0.1466063,
0.2782972,
0.25260201
],
[
-0.15051429,
0.25736458,
0.25059258
],
[
-0.00225305,
-0.0011416,
0.01986805
],
[
-0.60828519,
-0.0591193,
-0.56893561
],
[
-0.24497258,
0.79634939,
0.43277102
],
[
0.20003972,
-0.41367046,
-0.59520718
],
[
0.00419122,
0.00795412,
-0.00474818
],
[
0.00560429,
-0.00338077,
-0.00715082
],
[
0.24630575,
0.79555375,
0.43489762
],
[
-0.18688025,
-0.39770018,
-0.57906011
],
[
0.00961827,
0.00892277,
-0.00068359
],
[
0.5450348,
-0.14795424,
-0.74535581
],
[
0.13393981,
0.08903904,
-0.02702368
],
[
-0.06186277,
0.28383159,
0.2965174
],
[
-0.00815214,
0.00671866,
-0.00738254
],
[
-0.58160521,
-0.17500302,
-0.70986986
],
[
-0.25678101,
0.84001688,
0.41440899
],
[
0.66601174,
-0.46432895,
-0.87241818
],
[
-0.00691135,
0.00117256,
-0.00258753
],
[
0.00861486,
0.00981447,
0.00417083
],
[
0.25270556,
0.86579358,
0.40188214
],
[
-0.5322908,
-0.41033078,
-0.34968628
],
[
0.00122128,
0.00589539,
0.01006229
],
[
0.53604232,
-0.11634452,
-0.61975755
],
[
0.54281636,
0.1219249,
0.23245759
],
[
-0.56191382,
0.15649865,
0.21573776
],
[
-0.00625494,
-0.00134292,
-0.00661886
],
[
-0.57414264,
-0.1142208,
-0.61242075
],
[
-0.27490508,
0.75828521,
0.46809585
],
[
-0.02871788,
-0.44190757,
-0.66479988
],
[
-0.00105246,
0.006062,
0.00531432
],
[
0.00288326,
0.00308944,
0.00038559
],
[
0.27803345,
0.75650584,
0.47196764
],
[
0.04626256,
-0.42947744,
-0.63667995
],
[
-0.00107551,
-0.01056998,
0.00053827
],
[
0.53938453,
-0.17785487,
-0.70482303
],
[
0.09323354,
0.25256734,
0.28147112
],
[
-0.1237694,
0.12573021,
-0.02040617
],
[
-0.00226125,
-0.00175723,
0.00516592
],
[
-0.59349644,
-0.14959961,
-0.74768311
],
[
0.07323984,
-0.30816056,
-0.59808584
],
[
0.00520371,
0.01073144,
-0.00452437
],
[
0.00043489,
-1.00857835,
1.92741378
],
[
-0.00806237,
0.02555484,
0.89025034
],
[
-0.00706316,
0.00251982,
0.00543262
],
[
0.0022821,
0.27190702,
0.39013088
],
[
-0.0077247,
-0.01652321,
-0.43678797
],
[
0.00357468,
0.00226045,
0.0084387
],
[
-0.02443263,
-0.92014853,
1.98802745
],
[
-0.00542787,
0.2883557,
0.20500305
],
[
0.00054347,
-0.01126434,
0.00299752
],
[
0.02402318,
0.28480661,
0.17124469
],
[
-0.07438018,
-0.31063442,
-0.59822205
],
[
0.00414032,
0.00563574,
-0.00742859
],
[
-0.00087755,
-1.00731557,
1.93759255
],
[
0.00666788,
0.02541749,
0.88295693
],
[
0.00779397,
0.00422382,
0.00592005
],
[
0.00138933,
0.36439063,
0.39433339
],
[
-0.00065202,
0.07177059,
-0.2914242
],
[
-0.00387864,
0.00121489,
0.00145705
],
[
0.02873326,
-0.92156115,
1.9869712
],
[
-0.00281102,
0.05688018,
0.32161149
],
[
0.00149961,
-0.01201063,
-0.00825094
],
[
-0.01953447,
0.28572621,
0.16973491
],
[
0.00995645,
0.01209404,
-0.00663117
],
[
-0.00680422,
0.00574757,
0.06590242
],
[
0.00133658,
0.01747593,
0.00588509
],
[
-0.0009167,
0.0550663,
-0.00144828
],
[
0.03329388,
-0.00566539,
-0.02219855
],
[
-0.03168674,
-0.00235884,
-0.02376058
],
[
-0.00195955,
-0.002608,
-0.01192162
]
] | null | null | null | null | null | -4.761578
| null | 2.190781
| 0.452986
| null |
CO_1107038155687618541770741
|
11070381556876185417707417075557692140827505205271567425225953276490651030135764580988704347520080080832625769281888722302965434887808098874500213051968182
|
13297534774839706436860225107880449195816714727606069765748669328879485509624720064474057116087279271088271884002393082501126162856765082971726269439621181
|
[
[
12.17352624,
0,
0
],
[
-6.08676312,
13.56340243,
-1.13028354
],
[
0,
0,
32.77822254
]
] |
[
[
-6e-8,
0.14128549,
16.71877741
],
[
0.0012182,
5.91202236,
19.05692781
],
[
3.04338156,
1.27156898,
13.89306835
],
[
6e-8,
4.09727777,
15.023352
],
[
2.96119407,
2.83792169,
17.75985303
],
[
3.0433815,
5.2275614,
12.19764326
],
[
-3.04338162,
6.9229867,
16.15363564
],
[
-2.9330591,
12.82105517,
18.42540718
],
[
0,
8.05327019,
13.32792658
],
[
-3.0433815,
10.87897899,
14.45821023
],
[
0.00263904,
9.72091073,
17.25246557
],
[
-6e-8,
12.00926261,
11.63250149
],
[
6.08676306,
0.14128549,
16.71877741
],
[
6.08130323,
5.69345966,
19.1458158
],
[
9.13014468,
1.27156898,
13.89306835
],
[
6.08676318,
4.09727777,
15.023352
],
[
9.21401723,
2.83442179,
17.76433866
],
[
9.13014462,
5.2275614,
12.19764326
],
[
3.0433815,
6.9229867,
16.15363564
],
[
2.93689967,
12.81622375,
18.42522209
],
[
6.08676312,
8.05327019,
13.32792658
],
[
3.04338162,
10.87897899,
14.45821023
],
[
6.09161165,
9.6922792,
17.31844555
],
[
6.08676306,
12.00926261,
11.63250149
],
[
1.52169084,
3.24956512,
13.04535581
],
[
4.56507234,
2.11928163,
15.87106454
],
[
1.32145551,
1.03547137,
18.75667315
],
[
4.77846385,
1.15921206,
18.76518465
],
[
4.5650724,
3.24956512,
13.04535581
],
[
1.52169078,
2.11928163,
15.87106454
],
[
-1.4521332,
3.715272,
19.74780138
],
[
-1.52169084,
6.07527405,
14.17563945
],
[
1.52169084,
4.94499042,
17.00134819
],
[
-1.52169072,
4.94499042,
17.00134819
],
[
1.46021934,
3.71844855,
19.74738818
],
[
1.52169072,
6.07527405,
14.17563945
],
[
-1.52169072,
10.03126634,
12.48021404
],
[
1.52169078,
8.90098284,
15.30592277
],
[
-1.50337315,
7.82668053,
18.15291659
],
[
1.51055194,
7.82580719,
18.15279335
],
[
1.52169084,
10.03126634,
12.48021404
],
[
-1.52169078,
8.90098284,
15.30592277
],
[
-4.29166407,
10.60357641,
19.01656182
],
[
-4.5650724,
12.85697527,
13.61049768
],
[
-1.52169072,
11.72669164,
16.43620642
],
[
-4.56507228,
11.72669164,
16.43620642
],
[
-1.75573711,
10.48489623,
19.01304325
],
[
-1.52169084,
12.85697527,
13.61049768
],
[
7.60845396,
3.24956512,
13.04535581
],
[
10.65183546,
2.11928163,
15.87106454
],
[
7.39258569,
1.1552114,
18.76557147
],
[
10.862809,
1.02877648,
18.75819113
],
[
10.65183552,
3.24956512,
13.04535581
],
[
7.6084539,
2.11928163,
15.87106454
],
[
4.4386017,
3.47864516,
19.5987439
],
[
4.56507228,
6.07527405,
14.17563945
],
[
7.60845396,
4.94499042,
17.00134819
],
[
4.5650724,
4.94499042,
17.00134819
],
[
7.71636052,
3.46814979,
19.59816251
],
[
7.60845384,
6.07527405,
14.17563945
],
[
4.5650724,
10.03126634,
12.48021404
],
[
7.6084539,
8.90098284,
15.30592277
],
[
4.61609926,
7.72063073,
18.1617072
],
[
7.56287117,
7.70924331,
18.1578171
],
[
7.60845396,
10.03126634,
12.48021404
],
[
4.56507234,
8.90098284,
15.30592277
],
[
1.75925489,
10.48612643,
19.0156387
],
[
1.52169072,
12.85697527,
13.61049768
],
[
4.5650724,
11.72669164,
16.43620642
],
[
1.52169084,
11.72669164,
16.43620642
],
[
4.29992722,
10.58293725,
19.01716237
],
[
4.56507228,
12.85697527,
13.61049768
],
[
3.04338162,
4.09727777,
15.023352
],
[
0.00029941,
3.08364103,
17.84712991
],
[
-6e-8,
5.2275614,
12.19764326
],
[
3.0433815,
0.14128549,
16.71877741
],
[
2.96666235,
5.81147917,
18.76848124
],
[
0,
1.27156898,
13.89306835
],
[
6e-8,
10.87897899,
14.45821023
],
[
-3.11548286,
9.6614702,
17.1399795
],
[
-3.04338162,
12.00926261,
11.63250149
],
[
-6e-8,
6.9229867,
16.15363564
],
[
0.00081983,
12.13454641,
18.43652712
],
[
-3.04338156,
8.05327019,
13.32792658
],
[
9.13014474,
4.09727777,
15.023352
],
[
6.08652239,
3.20784437,
17.79522602
],
[
6.08676306,
5.2275614,
12.19764326
],
[
9.13014462,
0.14128549,
16.71877741
],
[
9.2118554,
5.8017675,
18.76729632
],
[
6.08676312,
1.27156898,
13.89306835
],
[
6.08676318,
10.87897899,
14.45821023
],
[
3.10792584,
9.66741437,
17.13550815
],
[
3.0433815,
12.00926261,
11.63250149
],
[
6.08676306,
6.9229867,
16.15363564
],
[
6.07827915,
12.15662505,
18.52895215
],
[
3.04338156,
8.05327019,
13.32792658
],
[
0.00471718,
3.62525672,
21.08781115
],
[
0.01091478,
3.55527865,
22.59735345
],
[
-0.00393327,
0.75799047,
21.36930531
],
[
0.0381858,
2.50135644,
22.94447669
],
[
-0.89427296,
4.01277818,
23.04241587
],
[
0.89739687,
4.05405962,
23.03544488
],
[
0.00409889,
0.39534429,
20.46647471
]
] |
[
true,
true,
true
] |
C2H4Ge24OTc48V24
|
C2Ge24H4OTc48V24
|
A48B24C24D4E2F
|
[
"C",
"Ge",
"H",
"O",
"Tc",
"V"
] |
[
0.019417475728155338,
0.23300970873786409,
0.038834951456310676,
0.009708737864077669,
0.46601941747572817,
0.23300970873786409
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
6,
6,
1,
1,
1,
1,
8
] | 103
| 6
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0030__config_4348"
] |
[
"file:30.extxyz",
"frame:frame161",
"system:random1566356",
"materials_project_id:mp-865482"
] |
data/MD/9484/MD_4614864503814207684649484.json
|
data/MD/1540/MD_1125625424027681561431540.json
| null |
{"ads_id": 45, "ads_symbols": "*COHCH3", "adsorption_site": [[0.0, 2.63, 20.11]], "anomaly": 1, "bulk_id": 5877, "bulk_mpid": "mp-865482", "bulk_symbols": "VTc2Ge", "class": 1, "frame_number": "161", "miller_index": [2, 1, 0], "shift": 0.042, "system_id": "random1566356", "top": true, "hash": "11256254240276815614315408528606665690535125741202820132357607902318627692794539073641552556502287886840315606347133841762178075991235921614592743288902093", "id": "MD_1125625424027681561431540"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -783.85463099, "hash": "4614864503814207684649484628394439838656740513700763174503482963362444621098989765618474458737233174806892537996162979501466317493588412795692638926045653", "id": "MD_4614864503814207684649484"}
|
PO_1000011437177868338153257
|
10000114371778683381532570870572721835195366680070828880243988167079847396734882640544507274804871447507031311106788058915157754179260308961608029330789246
| 2025-04-16T21:43:25
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -413.60579
|
[
[
-0.03469315,
0.33167925,
0.14019247
],
[
-0.16906461,
-0.11154676,
-1.0200329
],
[
-0.21585638,
-0.8642892,
-0.57677642
],
[
0.00750955,
-0.03293482,
-0.27205524
],
[
0.0008831,
-0.07984534,
-0.21530788
],
[
-0.46408072,
-0.08484772,
-0.3604897
],
[
-0.06346985,
0.17346734,
-0.05266939
],
[
0.21507074,
-0.08259285,
-0.71767874
],
[
0.00339143,
0.00053099,
0.00255151
],
[
-0.0055046,
0.0081827,
0.01681277
],
[
0.00943652,
-0.01101982,
0.01775727
],
[
-0.00371234,
-0.00851008,
-0.02695252
],
[
0.0045046,
-0.00429361,
0.00607406
],
[
0.00412356,
-0.01074844,
-0.01122756
],
[
0.01230588,
-0.00380101,
-0.01441077
],
[
-0.02837202,
-0.01100226,
-0.00075628
],
[
0.11457737,
0.08473642,
-0.27783458
],
[
-0.10629853,
-0.2917222,
-0.78942029
],
[
-0.07200869,
-0.00965144,
-0.01619307
],
[
0.11533844,
-0.16510826,
-0.43400668
],
[
0.0505495,
0.29093388,
-0.30569734
],
[
-0.06001143,
-0.16135965,
-0.59106931
],
[
0.12041144,
-0.08163627,
0.13218535
],
[
0.47197213,
0.38121396,
-0.77128209
],
[
-0.19662677,
0.01108391,
-0.8876656
],
[
-0.07389907,
0.1788573,
0.25941251
],
[
-0.02282325,
-0.37615661,
-0.40317504
],
[
0.08932429,
0.08734152,
-0.42214827
],
[
0.37475116,
0.1809399,
-0.50143421
],
[
0.05495658,
-0.05132238,
-0.03680954
],
[
0.57411432,
0.24806661,
-0.0060352
],
[
-0.01453351,
0.05226898,
-0.20985946
],
[
0.01025234,
0.0049468,
-0.01526041
],
[
-0.25121296,
-0.13095495,
0.31012188
],
[
-0.02174372,
-0.00038936,
0.01416564
],
[
0.00797686,
0.01595788,
-0.01919643
],
[
-0.2687847,
0.07742628,
0.30909342
],
[
0.00849393,
-0.00733185,
0.01077668
],
[
0.00218989,
0.0085436,
-0.01988174
],
[
0.35504043,
-0.21599575,
-0.120106
],
[
0.02388554,
-0.01105159,
0.00206386
],
[
0.00877208,
0.00797028,
-0.01838178
],
[
0.10981277,
0.22806566,
0.03090909
],
[
0.01497289,
0.01004988,
0.02419798
],
[
-0.26480054,
0.41558275,
0.31235848
],
[
-0.01917434,
-0.00245633,
-0.02862588
],
[
0.22922962,
-0.03140643,
0.07760796
],
[
0.00285292,
0.00369845,
-0.00038965
],
[
-0.17267202,
0.19719981,
0.07798516
],
[
-0.35233235,
-0.12069735,
1.6607218
],
[
-0.05255603,
-0.0409194,
-0.49824532
],
[
-0.23519801,
-0.3359748,
0.78856446
],
[
0.20092722,
0.05213807,
-0.22266735
],
[
0.10540068,
0.21419321,
1.4787631
],
[
-0.02036105,
0.39710764,
0.58438093
],
[
-0.11115834,
-0.12090462,
0.14686978
],
[
0.06095275,
0.005058,
0.30101797
],
[
0.30006661,
-0.05362911,
2.43705635
],
[
-0.46194719,
0.39685751,
0.96127549
],
[
0.17683804,
-0.02241661,
-0.30328524
],
[
0.0039085,
0.00044464,
-0.00234879
],
[
-0.14505365,
-0.01137932,
0.06448045
],
[
0.02430029,
-0.00310627,
0.00101816
],
[
0.09399011,
-0.40677309,
-0.30725894
],
[
0.01628195,
-0.00092366,
0.00271287
],
[
0.02849801,
-0.01092862,
0.0740992
],
[
0.01284805,
-0.01400052,
0.00221181
],
[
-0.00518179,
-0.0018719,
-0.00872864
],
[
-0.00409995,
-0.00381961,
-0.01071374
],
[
0.01320697,
-0.10876072,
0.14832698
],
[
-0.20630411,
0.06480747,
0.00824095
],
[
-0.06030068,
0.02667473,
0.00919121
],
[
-0.00739064,
0.16611975,
0.06209245
],
[
0.19705505,
-0.24392013,
-0.00240026
],
[
0.02413514,
-0.04894231,
-0.05520926
],
[
-0.04781635,
0.11769538,
0.08366863
],
[
0.0168857,
0.01427488,
0.03600634
],
[
-0.0329516,
-0.06317241,
-0.04127753
]
] | null | null | null | null | null | -2.565386
| null | 2.456046
| 0.352253
| null |
CO_2122135438136608781550812
|
2122135438136608781550812366900887651020526905087267417044195550228853007862898111871352311053056943338244621368436106528900897685473420140935595158159471
|
12417307432942697264965837338587494854059649497089127371365117231554128161464403058055734909572401682722618272627189088055638589575640443114996842048648885
|
[
[
12.38110021,
0,
1.19288239
],
[
2.79014042,
13.38988105,
-0.16149931
],
[
0,
0,
30.68861163
]
] |
[
[
5.28448166,
1.62869666,
9.88211498
],
[
12.63759029,
7.20781381,
12.968649
],
[
11.18634239,
10.19187092,
11.03210126
],
[
3.36821038,
2.38110701,
13.0872522
],
[
8.72852427,
3.30243179,
13.99622462
],
[
4.16555609,
11.11319583,
10.74819129
],
[
14.630385,
11.86560605,
15.1462109
],
[
7.2772764,
6.28648903,
12.05967688
],
[
7.60183519,
12.78982009,
14.82958444
],
[
12.2096398,
4.98509945,
18.10714069
],
[
10.71825231,
7.94208703,
16.11606909
],
[
2.9213748,
0.15012735,
18.30232749
],
[
8.39276457,
1.26528645,
19.10919141
],
[
3.7087382,
8.89121938,
15.86927818
],
[
14.21464768,
9.64788249,
20.43340753
],
[
6.70633065,
4.0316735,
17.22314673
],
[
11.236696,
12.88452029,
13.71902284
],
[
3.88358741,
7.30540328,
10.63248851
],
[
11.18165336,
5.14613272,
15.02951099
],
[
6.61868516,
12.95689662,
11.78147736
],
[
2.36376539,
2.57599138,
9.99362296
],
[
9.71687401,
8.15510853,
13.08015698
],
[
10.925191,
1.37528566,
14.92095182
],
[
6.36222279,
9.18604956,
11.67291849
],
[
12.3556216,
3.40002126,
12.85294652
],
[
7.32763001,
8.97913841,
14.74659815
],
[
7.73761076,
3.47239758,
10.91540135
],
[
2.70961917,
9.05151473,
12.80905298
],
[
13.62594003,
12.06049054,
12.05258166
],
[
5.80780799,
4.24972651,
14.1077326
],
[
10.27128881,
13.09143158,
10.64534287
],
[
2.4531568,
5.28066768,
12.70049381
],
[
10.52760757,
10.64942913,
18.99344474
],
[
3.41856399,
5.07375639,
15.77417377
],
[
10.29130287,
3.50144559,
20.1531718
],
[
6.24585957,
10.75853376,
17.16247026
],
[
1.898742,
0.34434463,
15.13530822
],
[
9.20455511,
5.92042696,
18.48167607
],
[
12.96078336,
12.36455225,
19.86336968
],
[
5.89719941,
6.95440281,
16.81460344
],
[
11.83947236,
1.25397722,
18.21726278
],
[
6.68055768,
7.04497371,
19.75929048
],
[
7.27258735,
1.2407507,
16.05708631
],
[
2.2936125,
6.99451233,
17.92595095
],
[
13.16091662,
9.82884366,
17.19426661
],
[
5.2753643,
1.9983491,
19.27263827
],
[
9.8062654,
10.85978469,
15.78702813
],
[
2.01560435,
3.0658828,
17.92670707
],
[
6.25183817,
1.45499723,
12.99011984
],
[
14.06997018,
9.26576113,
10.9349686
],
[
12.19724241,
9.98774432,
14.09137074
],
[
4.84413379,
4.40862717,
11.00483641
],
[
8.80349044,
11.03834345,
12.69766276
],
[
1.45038185,
5.45922643,
9.61112844
],
[
10.16090416,
5.36037911,
11.96254422
],
[
5.13291258,
10.93949626,
13.85619585
],
[
0.93506777,
0.50324516,
12.03241204
],
[
8.75319981,
8.31400919,
9.9772611
],
[
9.92241604,
1.55384441,
11.83158645
],
[
4.89442445,
7.13296156,
13.72523807
],
[
8.63522961,
12.74617872,
17.79525665
],
[
13.60494677,
7.03411425,
16.07665386
],
[
11.78969331,
7.83519441,
18.94074663
],
[
4.37911037,
2.17698029,
16.14652167
],
[
8.42466891,
8.74303531,
17.78909323
],
[
0.98535843,
3.22757954,
14.7528137
],
[
9.69056965,
3.16741332,
17.03246564
],
[
4.59016581,
8.83925633,
18.74569422
],
[
3.2517163,
11.61583562,
16.94477991
],
[
8.28817639,
6.0823623,
15.11894605
],
[
12.24753305,
12.71207858,
16.8117724
],
[
4.36165202,
4.95915695,
19.52412326
],
[
4.17572914,
5.62112951,
21.92734666
],
[
2.99418482,
6.04596459,
21.33126609
],
[
4.66923153,
6.22281653,
22.70644407
],
[
2.51857465,
6.99822843,
21.58466957
],
[
4.76440615,
4.48046737,
21.50572751
],
[
2.44723757,
5.27639403,
20.36004665
]
] |
[
true,
true,
true
] |
C2H2O2Sb16Sn32Zr24
|
CHOSb8Sn16Zr12
|
A16B12C8DEF
|
[
"C",
"H",
"O",
"Sb",
"Sn",
"Zr"
] |
[
0.02564102564102564,
0.02564102564102564,
0.02564102564102564,
0.20512820512820512,
0.41025641025641024,
0.3076923076923077
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
6,
6,
1,
1,
8,
8
] | 78
| 6
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0183__config_3397"
] |
[
"system:random2151748",
"materials_project_id:mp-1215570",
"frame:frame102",
"file:183.extxyz"
] |
data/MD/0958/MD_1269509973760966332350958.json
|
data/MD/7245/MD_1328294912087806404337245.json
| null |
{"ads_id": 30, "ads_symbols": "*CHO*CHO", "adsorption_site": [[4.22, 5.08, 21.04], [3.37, 5.83, 20.15]], "anomaly": 0, "bulk_id": 8647, "bulk_mpid": "mp-1215570", "bulk_symbols": "Zr3Sn4Sb2", "class": 1, "frame_number": "102", "miller_index": [2, 1, 1], "shift": 0.187, "system_id": "random2151748", "top": false, "hash": "13282949120878064043372453020382554986355250483113824228061351854022854245264244956843959677234823797844029945652671757552044914254750132923460553704299293", "id": "MD_1328294912087806404337245"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -411.04040441, "hash": "12695099737609663323509586288068655686628083642460550154019025442114126130704684316976101659598926558061198695961738206749942942571118013050229061640007562", "id": "MD_1269509973760966332350958"}
|
PO_1000083047556908736645452
|
10000830475569087366454528230381667543771725570184994861837645461500935865591782903308832719474004367986098621195698793307258906457875294774712791635174691
| 2025-04-16T22:04:30
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -329.47807
|
[
[
-0.0024199,
0.06347192,
0.1007031
],
[
-0.12197236,
0.10059738,
0.12843626
],
[
0.09892253,
0.02989691,
-0.13643186
],
[
0.07765518,
-0.34721642,
-0.4987319
],
[
-0.03415075,
0.1205656,
0.14273
],
[
-0.17769084,
-0.0426272,
-0.11163689
],
[
0.13248148,
0.15430085,
-0.22869647
],
[
0.10051769,
-0.14886667,
-0.51374154
],
[
-0.09475988,
0.01516721,
0.03234543
],
[
-0.13737789,
-0.13658691,
-0.52157869
],
[
0.08879145,
0.05169929,
-0.14261807
],
[
0.06992346,
-0.34378109,
-0.50326023
],
[
-0.04081403,
0.12400832,
0.13131086
],
[
0.08244375,
0.08002547,
-0.03481723
],
[
0.08051668,
0.10825263,
-0.35775164
],
[
0.0973981,
-0.17806319,
-0.52999599
],
[
-0.22352545,
-0.18039085,
0.38397716
],
[
0.03527478,
0.05667756,
-0.03979483
],
[
-0.23575344,
0.13707506,
0.31732093
],
[
-0.0626029,
0.33274927,
2.03753781
],
[
0.15083893,
-0.27684343,
-0.295231
],
[
-0.01989423,
0.25206649,
0.04666803
],
[
-0.04394632,
-0.37596432,
-0.46363561
],
[
-0.24495248,
-0.33463864,
-0.00151364
],
[
-0.02432907,
0.0119041,
-0.29938051
],
[
0.16460269,
0.49713465,
-0.02639052
],
[
-0.06201334,
-0.12508249,
-0.00675229
],
[
0.18213407,
0.08407993,
-0.13706265
],
[
0.0504273,
0.25210823,
0.12642586
],
[
-0.09302852,
-0.11363189,
-0.21115153
],
[
0.03047192,
-0.38260478,
-0.240121
],
[
0.04995477,
-0.18784052,
-0.05377869
],
[
-0.3865091,
-0.04223728,
0.21205321
],
[
-0.03257249,
0.12058433,
-0.19295557
],
[
-0.253589,
0.17659937,
0.28487869
],
[
-0.05974163,
0.33182535,
2.04094845
],
[
0.31513571,
0.30591862,
0.05022407
],
[
-0.04360708,
0.10145861,
-0.17861436
],
[
-0.02549642,
-0.38506571,
-0.46580002
],
[
0.08584456,
-0.0131756,
0.10685682
],
[
0.0412408,
0.03400566,
-0.09463991
],
[
0.15682645,
0.49087003,
-0.01414346
],
[
-0.10915958,
0.01621597,
0.0195601
],
[
0.26833367,
0.29018312,
0.05089397
],
[
0.11716599,
-0.06808833,
0.13655802
],
[
-0.11622128,
-0.09360037,
-0.30185117
],
[
0.05417772,
-0.34040423,
-0.2534387
],
[
0.16530776,
-0.22408134,
-0.14150313
],
[
-0.02643392,
0.44016522,
0.15464289
],
[
0.3809382,
-0.32167981,
-0.0479412
],
[
-0.26813728,
0.06428686,
-0.12533752
],
[
0.42050165,
0.06763415,
0.36267075
],
[
-0.55712811,
-0.24905707,
0.30355541
]
] | null | null | null | null | null | -2.118908
| null | 2.06861
| 0.409142
| null |
CO_8448949399578944526044373
|
8448949399578944526044373993742752999697427577430373520002382625482254427983434216339894317165610507781655261862940578768535154224992457409044984997390923
|
10643096422432372267742718527685753502697054074365385474184355449728399959346970437119954391784678048419111773917962292396889239291938551816041044454497638
|
[
[
11.16333531,
0,
0.21872516
],
[
1.66831898,
8.56031609,
-0.95458186
],
[
0,
0,
32.40737615
]
] |
[
[
5.36757417,
0.34685511,
20.17080389
],
[
2.79827288,
3.82901792,
17.03929919
],
[
5.8191006,
7.39581623,
13.98650992
],
[
1.58994169,
2.40229854,
11.7789396
],
[
5.89118944,
4.1856977,
10.30722643
],
[
4.09705658,
2.13854441,
18.68667072
],
[
1.51785285,
5.61241707,
15.4582231
],
[
2.87036172,
0.61889938,
13.36001569
],
[
10.95603855,
0.28222831,
20.38382251
],
[
8.37994054,
3.82901792,
17.14866177
],
[
11.40076825,
7.39581623,
14.0958725
],
[
7.17160935,
2.40229854,
11.88830218
],
[
11.47285709,
4.1856977,
10.41658901
],
[
9.72393062,
2.08363392,
18.81576343
],
[
7.09952051,
5.61241707,
15.56758568
],
[
8.45202937,
0.61889938,
13.46937827
],
[
2.96720949,
6.67621295,
17.79921279
],
[
4.31971824,
1.68269526,
15.70100505
],
[
1.75887843,
5.24949366,
12.5388532
],
[
3.11138716,
0.25597588,
10.4406458
],
[
1.30202434,
1.41483346,
17.84271832
],
[
4.32285207,
4.98163186,
14.78992872
],
[
1.76201226,
8.54843026,
11.62777687
],
[
5.6982729,
6.57004337,
19.71702163
],
[
1.34891623,
2.76522196,
14.69830983
],
[
4.36974397,
6.33202036,
11.64552024
],
[
1.76722229,
3.65611169,
19.72615792
],
[
5.57807515,
7.75873973,
16.90587982
],
[
5.60887188,
4.456555,
17.706766
],
[
3.01410138,
8.02660144,
14.65480431
],
[
4.36661013,
3.03308375,
12.55659657
],
[
2.57782385,
0.55972038,
20.49761714
],
[
8.54887714,
6.67621295,
17.90857537
],
[
9.90138589,
1.68269526,
15.81036763
],
[
7.34054608,
5.24949366,
12.64821578
],
[
8.69305482,
0.25597588,
10.55000838
],
[
6.88369199,
1.41483346,
17.9520809
],
[
9.90451973,
4.98163186,
14.8992913
],
[
7.34367991,
8.54843026,
11.73713945
],
[
11.02780412,
6.48384064,
19.85198209
],
[
6.93058389,
2.76522196,
14.80767241
],
[
9.95141162,
6.33202036,
11.75488282
],
[
8.15311436,
4.21765541,
19.80797071
],
[
11.15974281,
7.75873973,
17.0152424
],
[
11.07137384,
4.51070491,
17.79903258
],
[
8.59576904,
8.02660144,
14.76416689
],
[
9.94827779,
3.03308375,
12.66595915
],
[
8.15269743,
0.57736978,
20.66509755
],
[
5.34518725,
4.19097436,
21.63351281
],
[
5.83133152,
5.01731828,
22.19417388
],
[
4.62858835,
3.71842651,
22.32183507
],
[
5.9608899,
3.37404071,
21.21229829
],
[
4.84749975,
4.60129205,
20.7227103
]
] |
[
true,
true,
true
] |
CH4Al16Zr32
|
Al16CH4Zr32
|
A32B16C4D
|
[
"Al",
"C",
"H",
"Zr"
] |
[
0.3018867924528302,
0.018867924528301886,
0.07547169811320754,
0.6037735849056604
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
6,
1,
1,
1,
1
] | 53
| 4
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0073__config_814",
"OC20_IS2RES_val_ood_cat__file_random2071696__config_50"
] |
[
"system:random2071696",
"frame:frame50",
"materials_project_id:mp-12773",
"file:73.extxyz",
"file:random2071696.extxyz",
"frame:50",
"open_catalyst_id:random2071696"
] |
data/MD/3746/MD_1190110184888293411923746.json
|
data/MD/9003/MD_5331681544485816207219003.json
| null |
{"ads_id": 15, "ads_symbols": "*CH4", "adsorption_site": [[4.89, 3.28, 19.92]], "anomaly": 2, "bulk_id": 2940, "bulk_mpid": "mp-12773", "bulk_symbols": "Al2Zr4", "class": 0, "frame_number": "50", "miller_index": [2, 1, 1], "shift": 0.1, "system_id": "random2071696", "top": false, "hash": "5331681544485816207219003825920604161599364014360184986558543784425755842973698031288676695059486714069903331692859613681632494359070362055178138435687084", "id": "MD_5331681544485816207219003"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -327.35916154, "hash": "11901101848882934119237468916378485642237077527023983016807500500461969550536956287388762625982420720401332429781055548030133774100502664925698358563839539", "id": "MD_1190110184888293411923746"}
|
PO_1000035424815711745626739
|
10000354248157117456267397634239083135957357821278572118529025427477392024005070062401204709013194377292793856047761823291489925461962891288928098368548648
| 2025-04-16T18:06:19
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -347.240712
|
[
[
-0.00269518,
0.10650835,
0.04152048
],
[
-0.02147618,
0.04384827,
-0.02429493
],
[
-0.00563452,
-0.12427955,
0.16463528
],
[
-0.1216806,
0.08417075,
-0.16487311
],
[
-0.0080532,
0.19883461,
0.13166885
],
[
0.00514333,
-0.48728496,
-0.62102899
],
[
0.11887479,
0.071735,
-0.0270554
],
[
-0.0290573,
-0.097675,
-0.04667857
],
[
-0.00299908,
-0.15421411,
0.05936335
],
[
0.06043547,
0.18038561,
-0.18841496
],
[
-0.00272254,
0.20190687,
0.13995968
],
[
0.01275697,
-0.48479447,
-0.6236409
],
[
0.01884953,
0.13029258,
-0.02411037
],
[
0.04665849,
0.0609337,
0.00693037
],
[
-0.01089492,
-0.11468427,
0.17409905
],
[
0.11044322,
0.12309341,
-0.06581193
],
[
-0.00392314,
0.19107831,
0.12170246
],
[
0.01054555,
-0.4780888,
-0.62674493
],
[
0.07034287,
0.03288397,
0.02423936
],
[
-0.16197661,
0.03196776,
0.01312936
],
[
-0.02234687,
-0.15519124,
0.28631055
],
[
-0.08415355,
0.18969899,
-0.18928462
],
[
-0.00283063,
0.19966068,
0.13633554
],
[
-0.01218925,
-0.47670731,
-0.61409408
],
[
0.03001202,
-0.04981963,
0.06834136
],
[
0.04539966,
0.01039843,
-0.10003097
],
[
0.01282868,
-0.0229467,
-0.43954258
],
[
0.08258675,
0.05829125,
0.19941526
],
[
0.00049134,
0.10827078,
1.4580721
],
[
-0.00767976,
0.03715505,
-0.6017863
],
[
-0.00048707,
-0.07062718,
-0.01188529
],
[
-0.12974937,
-0.01005575,
0.07751037
],
[
0.00496502,
0.01813608,
-0.32129006
],
[
0.27690249,
0.1791005,
-0.25892446
],
[
-0.00560117,
0.09398758,
1.43752091
],
[
-0.00686609,
0.04746753,
-0.60151758
],
[
0.08251758,
-0.17758513,
-0.1366817
],
[
0.16776889,
0.12615016,
0.0374928
],
[
-0.0036164,
0.04005773,
-0.29921963
],
[
-0.05918004,
0.05306317,
0.22810465
],
[
0.00079504,
0.09382182,
1.46157846
],
[
0.00778852,
0.0431696,
-0.61115401
],
[
-0.01157949,
-0.05097316,
-0.0909103
],
[
-0.02531284,
0.08120189,
-0.08285525
],
[
0.00972264,
-0.07899751,
-0.33039515
],
[
-0.38159908,
0.27655173,
-0.36207255
],
[
-0.00361026,
0.09777265,
1.47250487
],
[
-0.00688532,
0.07049683,
-0.61465469
],
[
0.20793715,
-0.71818943,
0.34748967
],
[
0.231493,
-0.14978935,
0.23945106
],
[
-0.27510855,
-0.08076647,
-0.15047915
],
[
0.00374478,
0.57488791,
0.06478198
],
[
-0.20909477,
0.12569048,
-0.16272531
]
] | null | null | null | null | null | -1.619316
| null | 1.475752
| 0.405298
| null |
CO_1249757670114506516375272
|
12497576701145065163752727384555582514827065468432983982074222237626325489907396988750855919824761521573169477913445841970072659953469642850965618507808438
|
12470523977506360559670242377278956046641816155345334417924781960868196817153975530048864362538069424327617695109797483828438214415586203497780275532068377
|
[
[
8.9202838,
0,
0
],
[
0,
11.00722015,
-0.27053783
],
[
0,
0,
31.96720308
]
] |
[
[
3.36851298,
2.02858235,
18.98703343
],
[
1.10526848,
0.2000756,
19.40519899
],
[
3.34510642,
0.87630362,
15.67928967
],
[
1.11503547,
4.62730646,
16.15264449
],
[
3.34510642,
5.27919168,
12.37435423
],
[
1.11503547,
3.52658444,
12.98297797
],
[
3.30948497,
7.56822996,
18.82727131
],
[
1.21751223,
5.68956605,
19.15886277
],
[
3.34510642,
6.37991369,
15.54402076
],
[
1.11503547,
10.13091653,
16.01737558
],
[
3.34510642,
10.78280175,
12.23908532
],
[
1.11503547,
9.03019452,
12.84770905
],
[
7.8149957,
1.97618886,
18.91244701
],
[
5.57732948,
0.22166494,
19.40297634
],
[
7.80524832,
0.87630362,
15.67928967
],
[
5.57517737,
4.62730646,
16.15264449
],
[
7.80524832,
5.27919168,
12.37435423
],
[
5.57517737,
3.52658444,
12.98297797
],
[
7.76777555,
7.42187212,
18.59085589
],
[
5.50913347,
5.8193502,
19.15410652
],
[
7.80524832,
6.37991369,
15.54402076
],
[
5.57517737,
10.13091653,
16.01737558
],
[
7.80524832,
10.78280175,
12.23908532
],
[
5.57517737,
9.03019452,
12.84770905
],
[
3.35194293,
4.62610205,
17.95544245
],
[
1.10864695,
3.05257645,
20.06645766
],
[
3.34510642,
3.54407337,
14.75286018
],
[
1.11503547,
1.9595367,
17.07907399
],
[
3.34510642,
2.44335136,
11.58319365
],
[
1.11503547,
0.85881469,
13.90940746
],
[
3.33309,
10.18840295,
17.87093986
],
[
1.04515986,
8.5302982,
19.8968593
],
[
3.34510642,
9.04768345,
14.61759126
],
[
1.11503547,
7.46314678,
16.94380507
],
[
3.34510642,
7.94696143,
11.44792474
],
[
1.11503547,
6.36242476,
13.77413855
],
[
7.81923524,
4.65498973,
18.04397145
],
[
5.67483621,
3.15433082,
20.06097833
],
[
7.80524832,
3.54407337,
14.75286018
],
[
5.57517737,
1.9595367,
17.07907399
],
[
7.80524832,
2.44335136,
11.58319365
],
[
5.57517737,
0.85881469,
13.90940746
],
[
7.79806455,
10.16996035,
17.82965357
],
[
5.55184664,
8.57630761,
19.91931803
],
[
7.80524832,
9.04768345,
14.61759126
],
[
5.57517737,
7.46314678,
16.94380507
],
[
7.80524832,
7.94696143,
11.44792474
],
[
5.57517737,
6.36242476,
13.77413855
],
[
7.81730944,
7.22224936,
21.43918072
],
[
7.43452249,
6.22937356,
20.51031129
],
[
8.15895756,
7.00697488,
22.47148148
],
[
7.62235512,
8.26997656,
21.20960018
],
[
7.57086564,
4.90339418,
20.74841289
]
] |
[
true,
true,
true
] |
C2H2OPd24Zr24
|
C2H2OPd24Zr24
|
A24B24C2D2E
|
[
"C",
"H",
"O",
"Pd",
"Zr"
] |
[
0.03773584905660377,
0.03773584905660377,
0.018867924528301886,
0.4528301886792453,
0.4528301886792453
] |
[
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
6,
6,
1,
1,
8
] | 53
| 5
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0064__config_479"
] |
[
"file:64.extxyz",
"materials_project_id:mp-13495",
"frame:frame12",
"system:random731106"
] |
data/MD/4696/MD_1228048313013777600684696.json
|
data/MD/5225/MD_1028820509635321571695225.json
| null |
{"ads_id": 26, "ads_symbols": "CH2*CO", "adsorption_site": [[7.37, 6.22, 20.4]], "anomaly": 0, "bulk_id": 1995, "bulk_mpid": "mp-13495", "bulk_symbols": "Zr2Pd2", "class": 0, "frame_number": "12", "miller_index": [1, 1, 0], "shift": 0.0, "system_id": "random731106", "top": true, "hash": "10288205096353215716952256821572508674596743954948808854037190531007706720382959987875626568054080772443473891093213663921857697536678267221788044778699002", "id": "MD_1028820509635321571695225"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -345.62139663999994, "hash": "12280483130137776006846963274225775032142222413869910378736282216092608312843888276373034458006309473541585140943068258273728074772960536996301434531254932", "id": "MD_1228048313013777600684696"}
|
PO_1000006147330039099040262
|
10000061473300390990402627417595818870903465802432224621015322832085148127213261212108471097499406203606562482442478322540162160039411583620551232129596889
| 2025-04-16T16:59:46
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -301.951701
|
[
[
-0.00251159,
-0.0127506,
-0.00327095
],
[
0.07745181,
-0.03551594,
0.01207086
],
[
0.10238545,
0.11607266,
0.00542099
],
[
-0.10625198,
-0.02729984,
0.19459811
],
[
-0.1504369,
-0.13102587,
-0.34004578
],
[
0.27932516,
-0.27065309,
0.52422479
],
[
-0.04944026,
0.04561094,
0.01460435
],
[
0.01080134,
0.00415988,
0.01059634
],
[
-0.22690059,
0.28842882,
1.16962556
],
[
-0.01191646,
-0.02098577,
0.00079868
],
[
0.05434696,
-0.04707411,
0.56411741
],
[
-0.02160172,
-0.02504479,
0.0637064
],
[
0.09725547,
-0.01279755,
0.03739515
],
[
-0.00925878,
0.00790843,
-0.00230262
],
[
-0.01947171,
-0.00409558,
0.04898808
],
[
-0.07147555,
-0.06419449,
0.55849496
],
[
0.05062505,
-0.0727144,
0.15446483
],
[
0.01152413,
0.00215688,
-0.00614106
],
[
0.00738153,
0.00589197,
-0.00914779
],
[
-0.0911366,
-0.02001937,
0.00636023
],
[
-0.00957336,
0.00090621,
-0.00049448
],
[
0.00894103,
-0.00202085,
-0.0011806
],
[
-0.02345921,
0.01860123,
-0.00961732
],
[
0.15232307,
0.13417307,
0.25327728
],
[
0.24120035,
0.28967601,
1.20636228
],
[
0.04581118,
0.07216794,
-0.00436561
],
[
-0.01518996,
0.0419733,
-0.00429627
],
[
-0.0750767,
-0.0471413,
-0.00675878
],
[
-0.051035,
0.13107636,
0.02141455
],
[
0.01553347,
0.03632256,
0.00987687
],
[
-0.14917896,
0.12733049,
0.25011646
],
[
0.0043409,
-0.01351357,
0.00329707
],
[
-0.0114144,
-0.00891151,
0.00936521
],
[
-0.27414436,
-0.27515977,
0.52798757
],
[
0.10091563,
-0.02460444,
0.21095763
],
[
0.15795137,
-0.10028997,
-0.25280002
],
[
-0.05098792,
-0.52004207,
-0.67834588
],
[
-0.07844376,
-0.12986582,
-0.18293646
],
[
0.01554568,
0.03272843,
0.00314919
],
[
0.02999913,
-0.00175588,
-0.1082253
],
[
0.01968691,
-0.01650731,
0.00914409
],
[
-0.07284088,
0.13229809,
-0.61390164
],
[
0.00165899,
-0.00556898,
0.00044883
],
[
-0.19873868,
0.25653091,
-0.5705585
],
[
-0.05472066,
0.02048376,
0.04072919
],
[
0.21248015,
0.27841558,
-0.57056862
],
[
0.13345404,
-0.00155448,
0.09223634
],
[
-0.0074109,
-0.04178546,
0.00031814
],
[
0.0649269,
0.13792301,
-0.60191905
],
[
-0.02339441,
0.03089842,
-0.11005187
],
[
-0.00287829,
0.00985604,
0.02773654
],
[
0.10951987,
-0.07763545,
-0.27744881
],
[
0.02084976,
0.00435382,
-0.00935661
],
[
0.04717098,
-0.51952257,
-0.70099822
],
[
-0.14891314,
0.06469989,
-0.4826712
],
[
-0.02825561,
0.02069684,
0.00162055
],
[
0.0070836,
-0.01685618,
0.01153961
],
[
-0.03539467,
0.0194251,
0.01155167
],
[
0.15391354,
0.04067661,
-0.5078841
],
[
-0.05768749,
0.04788174,
-0.00048971
],
[
-0.00392555,
-0.08076667,
0.01664365
],
[
-0.11790815,
-0.09751876,
0.0413013
],
[
-0.03088996,
0.03668955,
0.03108608
],
[
-0.03236638,
0.04233039,
0.00769947
],
[
0.13553755,
0.0668658,
0.11839155
],
[
0.102864,
0.03256951,
-0.05830026
],
[
-0.03323918,
0.1257891,
0.01648983
],
[
-0.12533527,
0.00162308,
-0.17413018
]
] | null | null | null | null | null | -3.501146
| null | 1.263883
| 0.232944
| null |
CO_1276639960768245960496088
|
12766399607682459604960888707912558319345319199447922338909923639917887735107014051982682206047880651885575055803665654420673675425655697896694175675304880
|
4700408519074970846884071532015830778833400165590400792433483844335286077488453694656331721674540664986652285263610565045889116289591499264666533909456938
|
[
[
8.29516089,
0,
0
],
[
0,
12.76421427,
-0.41780408
],
[
0,
0,
35.70659723
]
] |
[
[
5.14735098,
1.43753223,
21.87160714
],
[
5.18827026,
9.95221817,
15.82606301
],
[
5.18827026,
5.69747999,
18.94088105
],
[
3.10689063,
7.06673428,
16.3479121
],
[
3.10689063,
2.8119961,
19.46273014
],
[
3.10689063,
11.32147232,
13.23309443
],
[
5.17291832,
5.35597906,
16.28339063
],
[
5.17403245,
1.11495603,
19.35490111
],
[
5.17291832,
9.61071723,
13.16857259
],
[
3.13995622,
5.20741816,
20.4880555
],
[
3.12224257,
0.98737682,
14.77934893
],
[
3.12224257,
9.49685304,
17.47636288
],
[
1.02533788,
5.28086612,
16.09948689
],
[
0.99706739,
1.06043624,
19.28529533
],
[
1.12798917,
9.35151701,
21.69306601
],
[
1.02533788,
7.36948395,
14.57044689
],
[
1.02533788,
3.1147459,
17.68526492
],
[
1.02451591,
11.5587837,
20.2770818
],
[
3.15419611,
2.9834343,
21.83364861
],
[
3.12224257,
11.66297326,
15.89058485
],
[
3.1886484,
7.45577846,
19.05855382
],
[
5.18850609,
3.28516412,
17.8512869
],
[
5.21146743,
11.77541003,
20.38318422
],
[
5.17291832,
7.52209928,
14.6976126
],
[
7.26982301,
3.2286101,
13.37747463
],
[
7.26982301,
11.73808619,
16.07448859
],
[
7.23941353,
7.54043775,
19.20198623
],
[
7.25447107,
3.57011103,
16.03496505
],
[
7.25447107,
12.07958713,
18.73197901
],
[
7.39127155,
7.72951061,
21.87635094
],
[
7.26982301,
1.13999214,
14.90651464
],
[
7.25165113,
9.67493604,
17.63007372
],
[
7.29080263,
5.39380236,
20.56475186
],
[
1.04068982,
4.93936519,
13.44199647
],
[
1.04068982,
0.68462714,
16.55681414
],
[
1.04068982,
9.19410324,
19.2538281
],
[
4.95260184,
2.93077324,
15.16165113
],
[
4.95260184,
11.44024946,
17.85866472
],
[
5.02056766,
7.12019617,
21.08661786
],
[
2.96453513,
4.89986773,
17.85136872
],
[
2.94518642,
0.47450009,
21.03749344
],
[
2.96453513,
9.15460578,
14.73655104
],
[
5.4136857,
3.62590686,
20.63112688
],
[
5.33062576,
12.11908459,
14.3226064
],
[
5.33062576,
7.86434654,
17.43742443
],
[
7.11211558,
5.73697745,
14.53150844
],
[
7.11211558,
1.4822394,
17.64632647
],
[
7.09654863,
9.95534502,
20.47704275
],
[
1.18304531,
2.77249864,
14.94545308
],
[
1.18304531,
11.28197487,
17.64246668
],
[
1.18274353,
6.88583,
20.66844736
],
[
7.4901395,
5.05814233,
18.06756676
],
[
7.50131424,
0.66686127,
21.34357008
],
[
7.4901395,
9.31288038,
14.95274909
],
[
3.34255905,
5.57870298,
14.31531075
],
[
3.34255905,
1.32396481,
17.43012843
],
[
3.32339184,
9.92491296,
20.3124081
],
[
0.8467604,
3.51599957,
20.57819301
],
[
0.80502139,
11.96081012,
14.10640871
],
[
0.80502139,
7.70607194,
17.22122639
],
[
0.51476674,
8.28668848,
24.5535781
],
[
-0.44571749,
7.39617992,
23.79225041
],
[
1.14222109,
7.71095987,
25.26297478
],
[
-0.01769092,
9.07841261,
25.10822123
],
[
2.30910179,
9.15701413,
24.09819177
],
[
6.86172606,
7.41026345,
24.29719953
],
[
-0.09404191,
6.34384615,
23.78459852
],
[
1.47084542,
8.97347328,
23.64623455
]
] |
[
true,
true,
true
] |
C2H5Ni36OSn24
|
C2H5Ni36OSn24
|
A36B24C5D2E
|
[
"C",
"H",
"Ni",
"O",
"Sn"
] |
[
0.029411764705882353,
0.07352941176470588,
0.5294117647058824,
0.014705882352941176,
0.35294117647058826
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
6,
6,
1,
1,
1,
1,
1,
8
] | 68
| 5
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0012__config_2956",
"OC20_IS2RES_val_ood_cat__file_random493409__config_159"
] |
[
"frame:frame159",
"materials_project_id:mp-669720",
"file:12.extxyz",
"system:random493409",
"frame:159",
"file:random493409.extxyz",
"open_catalyst_id:random493409"
] |
data/MD/8252/MD_7115499110444213173298252.json
|
data/MD/2980/MD_7588692043092853935042980.json
| null |
{"ads_id": 55, "ads_symbols": "*CH2CH2OH", "adsorption_site": [[1.02, 5.1, 21.7]], "anomaly": 0, "bulk_id": 220, "bulk_mpid": "mp-669720", "bulk_symbols": "Ni12Sn8", "class": 0, "frame_number": "159", "miller_index": [1, 2, 0], "shift": 0.0, "system_id": "random493409", "top": true, "hash": "7588692043092853935042980387331793142399890226841858014683227922911504523985664968073486705158489423413302829382007183010394474447471393833142241642618724", "id": "MD_7588692043092853935042980"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -298.45055525, "hash": "7115499110444213173298252978476898521570443429944196761309176994353423465119787716273556219694862386697480816748461955198837180850547041482447161013426522", "id": "MD_7115499110444213173298252"}
|
PO_1000023586157412577878210
|
10000235861574125778782107420301687285615030175387193781365153180012805430710830395543100663149765262301759809491758237249895506346381392909702778774022502
| 2025-04-16T16:59:46
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -304.115912
|
[
[
-0.01300714,
0.05085216,
0.04567332
],
[
-0.12040314,
-0.06333187,
-0.0203435
],
[
-0.01505145,
-0.00299671,
-0.01356416
],
[
0.09640064,
-0.10805919,
-0.04550959
],
[
-0.02629672,
-0.00642621,
-0.04826139
],
[
-0.00580657,
0.02080108,
0.0134056
],
[
-0.05272025,
0.0693939,
-0.00346298
],
[
1.73611466,
-0.93886625,
-0.30123352
],
[
0.06626414,
-0.00744283,
-0.00676879
],
[
-0.08850303,
0.01311174,
-0.00583553
],
[
-0.06259407,
-0.00755973,
0.07449374
],
[
0.00758156,
0.01077528,
0.00906843
],
[
0.02628295,
-0.03854186,
-0.07666872
],
[
0.29515063,
-1.87711261,
0.84492941
],
[
-0.00530329,
-0.01432378,
0.05085454
],
[
0.05969974,
0.01168553,
-0.00638429
],
[
0.0408757,
-0.0773192,
0.10291887
],
[
-0.86236369,
-0.37855671,
2.28389696
],
[
-0.15006407,
0.31934754,
0.13893977
],
[
0.0689491,
-0.02118063,
-0.06260031
],
[
-0.01136779,
-0.00375542,
0.00270618
],
[
0.21270604,
-0.34086209,
0.09364144
],
[
0.0799201,
-0.14427399,
0.00712085
],
[
0.08666884,
-0.1649297,
-0.00698852
],
[
-0.03658691,
0.10072753,
-0.05728199
],
[
0.00670453,
0.07645546,
-0.12877593
],
[
0.07257096,
0.09807088,
-0.1087944
],
[
-0.28068119,
0.56993014,
-1.05839119
],
[
-0.06556112,
0.07177996,
-0.06812282
],
[
0.02329483,
0.0569336,
-0.10446022
],
[
0.22472582,
0.01260691,
0.01366973
],
[
0.06220364,
0.15724148,
0.0101871
],
[
0.06383311,
0.11441192,
0.01415079
],
[
0.23279289,
0.50101914,
-0.3148344
],
[
0.01784095,
0.01506108,
-0.01696082
],
[
0.00878973,
-0.01672897,
-0.00617514
],
[
-0.08619304,
-0.18111136,
-0.01327795
],
[
-0.06679356,
-0.14281537,
0.0026222
],
[
-0.08689941,
-0.25396101,
-0.06093545
],
[
-0.02060711,
-0.04186778,
-0.25985575
],
[
-0.13325505,
-0.24584449,
0.01514283
],
[
-0.01346936,
-0.08013164,
0.12137407
],
[
-0.00112952,
-0.06072066,
0.12742163
],
[
0.00139648,
-0.00506824,
-0.03730672
],
[
0.00734193,
0.03094671,
0.01255368
],
[
-0.11294881,
0.11523915,
-0.06161453
],
[
-0.23140132,
0.24492301,
-0.53078264
],
[
0.00571381,
-0.03330082,
0.04291319
],
[
-0.11546828,
0.23219123,
0.04181417
],
[
-0.11315096,
0.15470368,
-0.03348104
],
[
0.05304368,
-0.03958305,
0.00993941
],
[
0.07494001,
-0.1367146,
-0.00013457
],
[
0.09768911,
-0.19140435,
-0.0685555
],
[
0.16235003,
-0.39733682,
-0.42434523
],
[
-0.00049871,
-0.02046683,
0.00868766
],
[
-0.00205076,
0.0956497,
-0.14519758
],
[
-0.06487733,
0.13154826,
-0.14354381
],
[
1.27713534,
0.50928041,
-1.26576042
],
[
-0.00696417,
0.00155228,
0.00912083
],
[
0.00350563,
0.00417151,
0.00319287
],
[
0.0820487,
0.10869048,
-0.00964412
],
[
0.09385883,
0.13379817,
-0.02837247
],
[
-0.360285,
0.58798599,
0.44659137
],
[
-0.00289223,
0.00549318,
0.00543677
],
[
0.05801664,
0.2349481,
0.07733556
],
[
-0.01987191,
-0.01987745,
0.0160369
],
[
-0.04590489,
-0.09673088,
0.00643194
],
[
-0.05715187,
-0.16033764,
-0.0285898
],
[
-0.05046293,
-0.18695374,
-0.05756521
],
[
-1.10274105,
0.07523087,
0.47732822
],
[
-0.02812319,
0.0079551,
-0.03926367
],
[
0.00399491,
-0.0613516,
0.0944927
],
[
-0.02233979,
-0.074677,
0.12488078
],
[
0.00099253,
-0.07522491,
0.15655429
],
[
0.01813013,
-0.01306322,
-0.02984958
],
[
-0.09597436,
0.10453096,
-0.01271154
],
[
-0.07144377,
0.11648903,
-0.00205621
],
[
-0.52189591,
0.40278641,
-0.28026805
],
[
-0.18769076,
1.29268542,
0.44659604
],
[
-0.01279467,
0.01049852,
-0.01268586
],
[
0.01506265,
-0.03662472,
-0.01251743
],
[
0.10656985,
-0.07505845,
0.01939916
],
[
0.0020085,
0.01604771,
-0.02048426
],
[
-0.05691218,
0.02085975,
0.04176856
],
[
-0.00405405,
-0.00093999,
-0.01993673
],
[
-0.029691,
-0.01241664,
0.01661484
],
[
-0.03092194,
-0.05255996,
0.03024792
]
] | null | null | null | null | null | -4.151547
| null | 2.470458
| 0.283727
| null |
CO_4605056945988199253049660
|
4605056945988199253049660625954897125651304241470074150858124731718993133541086538840798084513790535268808750357408553948450109828327335537131897993701265
|
4065592597657069595839267985041127992764008227484029296872945177568665203232909547496438856999014207566187077055869602435604120453626288169214798469661573
|
[
[
16.20816264,
0,
-0.84243883
],
[
7.90003303,
8.48403258,
3.02372294
],
[
0,
0,
44.36353564
]
] |
[
[
5.04426991,
3.67635928,
21.68243213
],
[
16.43079341,
1.97955277,
17.44616729
],
[
11.68215345,
0.43182402,
28.88043521
],
[
14.68754817,
7.06997231,
28.47008371
],
[
9.86590904,
5.3731658,
25.0762577
],
[
19.06392576,
4.8076733,
23.38360324
],
[
14.24228663,
3.11086678,
19.98977723
],
[
9.4206475,
1.41406027,
16.59595166
],
[
12.43892325,
8.29979053,
30.91367548
],
[
7.67740226,
6.50447981,
27.61986809
],
[
20.38080993,
6.22156906,
26.35195151
],
[
15.55917079,
4.52476254,
22.9581255
],
[
10.73753166,
2.82795602,
19.56429949
],
[
5.91589253,
1.13114951,
16.17047392
],
[
8.84023907,
7.90773566,
30.63618782
],
[
8.54902488,
3.95927004,
22.10790988
],
[
3.72738574,
2.26246352,
18.71408386
],
[
15.11390925,
0.56565701,
14.47781902
],
[
18.19230314,
7.35288307,
28.89556146
],
[
13.37066401,
5.65607656,
25.50173544
],
[
4.5020587,
1.44966427,
29.41485691
],
[
15.78257923,
0.04971143,
24.98979316
],
[
18.86097313,
6.83693749,
24.61969009
],
[
14.039334,
5.14013097,
21.22586408
],
[
9.21769486,
3.44332446,
17.83203851
],
[
17.21299458,
3.84013182,
24.53465981
],
[
12.39135545,
2.14332531,
21.1408338
],
[
7.56971631,
0.44651879,
17.74700779
],
[
10.64811021,
7.23374486,
17.37690516
],
[
5.82647107,
5.53693834,
28.77092421
],
[
18.61114162,
5.33858615,
27.68694093
],
[
13.78950249,
3.64177964,
24.29311492
],
[
8.96786336,
1.94497312,
20.8992889
],
[
4.14622422,
0.24816661,
17.50546334
],
[
7.4844492,
6.73116985,
32.0200069
],
[
16.81449566,
1.29946389,
28.03058326
],
[
19.96197145,
8.23586597,
27.56057204
],
[
15.14033231,
6.53905946,
24.16674603
],
[
10.31869318,
4.84225294,
20.77292046
],
[
5.49705405,
3.14544643,
17.37909445
],
[
16.53847936,
8.03751379,
27.31902715
],
[
11.71684022,
6.34070727,
23.92520158
],
[
6.89520109,
4.64390076,
20.53137557
],
[
18.2817246,
2.94709424,
16.29511072
],
[
13.27122051,
1.37133502,
27.54744343
],
[
5.24722254,
1.64709509,
20.44634529
],
[
8.32561644,
8.43432115,
20.07624221
],
[
19.66677792,
6.86442881,
30.6816553
],
[
14.89050081,
5.04070812,
27.23399687
],
[
10.06886167,
3.34390161,
23.84017085
],
[
13.16771138,
7.68534075,
26.73782229
],
[
8.34607224,
5.98853423,
23.34399672
],
[
19.73259575,
4.29172772,
19.10773188
],
[
14.91095661,
2.5949212,
15.71390587
],
[
9.92360923,
0.91359304,
26.97879275
],
[
6.69809369,
2.99172857,
23.258966
],
[
1.87645456,
1.29492205,
19.86514043
],
[
21.1630111,
8.08214811,
18.65259853
],
[
16.33357285,
6.37362829,
30.03551596
],
[
11.51928909,
4.69725361,
26.63186498
],
[
3.2746016,
2.79337638,
23.01742155
],
[
14.66112511,
1.09656986,
18.78115671
],
[
17.739519,
7.88379593,
18.41105363
],
[
12.8693161,
6.21625322,
29.7947044
],
[
8.09624074,
4.4901829,
26.41124712
],
[
6.37467371,
0.53854238,
26.71614032
],
[
9.44707056,
7.38746272,
26.28487867
],
[
20.83359407,
5.6906562,
22.04861383
],
[
16.01195493,
3.99384968,
18.65478782
],
[
11.1903158,
2.29704317,
15.26096225
],
[
2.80379469,
0.42368546,
26.57191793
],
[
22.23174111,
7.18911053,
25.20089495
],
[
17.41010198,
5.49230401,
21.80706893
],
[
12.58846284,
3.7954975,
18.41324337
],
[
17.89977662,
8.16693448,
33.27964397
],
[
4.37559992,
4.19230486,
25.9583035
],
[
15.76212343,
2.49549835,
21.72203866
],
[
10.94048429,
0.79869183,
18.32821264
],
[
14.01887819,
7.5859179,
17.95811001
],
[
9.19208915,
5.86793736,
29.34859413
],
[
13.02440333,
0.42808104,
30.46014441
],
[
12.44219951,
1.78984055,
30.58890981
],
[
20.64330297,
8.16973133,
34.23947619
],
[
14.05330121,
0.34014981,
30.08951269
],
[
11.82890296,
1.94989183,
31.48887925
],
[
11.60789932,
2.01235636,
29.74829465
],
[
13.1343304,
2.615482,
30.35558196
]
] |
[
true,
true,
true
] |
C2H5Cl60Rh20
|
C2Cl60H5Rh20
|
A60B20C5D2
|
[
"C",
"Cl",
"H",
"Rh"
] |
[
0.022988505747126436,
0.6896551724137931,
0.05747126436781609,
0.22988505747126436
] |
[
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
6,
6,
1,
1,
1,
1,
1
] | 87
| 4
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0161__config_402",
"OC20_IS2RES_val_ood_cat__file_random1755960__config_207"
] |
[
"file:161.extxyz",
"materials_project_id:mp-27770",
"frame:frame207",
"system:random1755960",
"file:random1755960.extxyz",
"open_catalyst_id:random1755960",
"frame:207"
] |
data/MD/7983/MD_3114403764236137970067983.json
|
data/MD/4236/MD_5808428095010690607274236.json
| null |
{"ads_id": 52, "ads_symbols": "*CH2CH3", "adsorption_site": [[12.84, 1.21, 29.63]], "anomaly": 3, "bulk_id": 2386, "bulk_mpid": "mp-27770", "bulk_symbols": "Cl6Rh2", "class": 3, "frame_number": "207", "miller_index": [1, 2, -2], "shift": 0.047, "system_id": "random1755960", "top": true, "hash": "5808428095010690607274236374781722425391839505144825367107651604367564771090915450380902049780076964195236080211519934757984766080268740328530677448840300", "id": "MD_5808428095010690607274236"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -299.96436526, "hash": "311440376423613797006798312387194323978507880440630781086380011981937010091543783658539321983502535567316879329981659228938142913688640546686256676922439", "id": "MD_3114403764236137970067983"}
|
PO_1000072949295876643904069
|
10000729492958766439040698658870011996734293701297496763098100167342454059595075634821185596092016312315060797692779326969104008729661321977898393634073474
| 2025-04-16T17:59:02
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -244.221487
|
[
[
0.00327043,
0.02147016,
0.01309222
],
[
0.00827458,
0.08514259,
-0.05977077
],
[
-0.01563621,
0.10860962,
0.29895011
],
[
0.00749186,
-0.09375299,
0.15284885
],
[
-0.05048977,
0.01081206,
0.00819869
],
[
-0.1362047,
-0.18235441,
-0.20273566
],
[
0.02724466,
0.01848168,
-0.05133039
],
[
0.0256111,
0.08009197,
-0.05977325
],
[
-0.01093024,
0.00858742,
0.0180876
],
[
-0.00269884,
0.09808876,
-0.05887089
],
[
0.01076845,
0.10901896,
0.27625074
],
[
-0.01205396,
-0.08791258,
0.14426371
],
[
-0.00811407,
0.07584137,
0.02370976
],
[
0.10462073,
-0.16614654,
-0.39104553
],
[
0.01779254,
-0.01809339,
0.03646051
],
[
-0.03608697,
-0.00427542,
0.07421579
],
[
0.02047719,
-0.19494941,
-0.03169895
],
[
0.01886564,
0.15422649,
0.01473565
],
[
-0.07447089,
-0.00886167,
-0.15662973
],
[
0.05105307,
-0.02092969,
0.09297659
],
[
0.05991886,
-0.0080817,
-0.16567755
],
[
-0.06008084,
-0.01276608,
0.05566667
],
[
-0.00225341,
-0.12971124,
0.07289534
],
[
-0.01903499,
0.08952175,
-0.02390952
],
[
0.02441902,
0.03974121,
-0.386997
],
[
0.00214039,
0.12965962,
-0.09540022
],
[
0.04610564,
-0.0549447,
-0.1101485
],
[
-0.0556169,
0.07750598,
-0.08775436
],
[
-0.07642467,
-0.04358341,
-0.0937763
],
[
0.05532618,
0.08488365,
-0.03564944
],
[
0.01091392,
-0.44464163,
0.22122572
],
[
0.01545444,
-0.02530804,
0.05360294
],
[
0.02028354,
0.0456389,
0.04666978
],
[
-0.03380258,
0.00772006,
0.04542295
],
[
0.21043287,
0.11479573,
0.21144084
],
[
-0.0160072,
-0.00583343,
0.02099363
],
[
-0.19605025,
0.13890275,
0.22120041
],
[
-0.01223766,
0.00566184,
0.04207519
],
[
0.01540184,
-0.02089135,
-0.1248386
],
[
-0.04229911,
-0.05195438,
-0.10898898
],
[
0.35486574,
0.09004113,
-0.07005963
],
[
0.05341189,
0.10470943,
-0.06474351
],
[
-0.24800351,
-0.10658369,
-0.00129395
],
[
-0.08419124,
-0.02554631,
0.14360041
],
[
-0.00633537,
0.25147844,
-0.07201097
],
[
-0.06262078,
-0.00076313,
-0.03469598
],
[
-0.02185843,
-0.01064433,
0.26338148
],
[
-0.06622757,
0.01366041,
0.02523006
],
[
0.01430504,
-0.23437237,
-0.04342275
],
[
0.00649815,
0.16339851,
0.03389217
],
[
-0.05194417,
0.03291675,
-0.13810343
],
[
0.06432252,
-0.01448572,
0.09658155
],
[
0.04213554,
0.01064853,
-0.14192205
],
[
-0.07013955,
-0.02677019,
0.08241642
],
[
0.00025552,
-0.12022353,
0.04560761
],
[
-0.0025375,
0.09516077,
-0.02641813
],
[
0.0274583,
0.05272526,
-0.38107479
],
[
0.04066265,
0.13297276,
-0.15237445
],
[
0.06509596,
-0.06005979,
-0.08867797
],
[
-0.06083252,
0.04235527,
0.00560702
],
[
-0.05137065,
-0.07069939,
-0.11682126
],
[
0.07155252,
0.02443074,
-0.036736
],
[
0.02454987,
-0.40231472,
0.22687972
],
[
-0.00866717,
-0.01612347,
0.08077295
],
[
0.01462432,
0.12238382,
-0.11167869
],
[
-0.00821201,
0.00960178,
0.01289583
],
[
-0.07271672,
0.05299419,
0.14024926
],
[
-0.00282794,
0.0132979,
0.02684494
],
[
-0.10338059,
0.07581054,
0.03923526
],
[
0.00869985,
0.01733751,
-0.00998849
],
[
0.01230547,
0.02627725,
-0.03796763
],
[
-0.01718164,
-0.03945664,
0.03130207
],
[
-0.01909348,
0.05704969,
-0.28146772
],
[
0.00262519,
0.03649308,
0.02448044
],
[
0.07040541,
0.19011249,
0.12123723
],
[
0.03921708,
-0.0034492,
-0.00388228
],
[
-0.01965065,
0.10632516,
0.19941304
],
[
0.01253083,
-0.01534985,
0.00533445
],
[
-0.06179044,
-0.1082765,
0.09698615
],
[
-0.01604663,
0.01834355,
-0.04326036
],
[
-0.11803265,
-0.21000933,
-0.03154218
],
[
0.05926892,
-0.34950335,
0.06407648
],
[
0.25120366,
0.12357218,
0.08853618
],
[
0.05509085,
-0.01728926,
0.06604563
],
[
-0.06039954,
-0.01854733,
0.20949947
],
[
0.04760177,
0.05696043,
-0.14195167
]
] | null | null | null | null | null | -1.432499
| null | 0.496756
| 0.158698
| null |
CO_2874856228401404615314446
|
2874856228401404615314446943020574846078857951641029249656495895663593535720404179138888531388214583712708587917509012153277950110273570489715183023234497
|
7483190138830710128002411873817822859350281069882659842534390403832414522976058456501316183475425077747191381312470691556855821510606200943937939331807258
|
[
[
12.8800868,
0,
0
],
[
3.2200217,
11.00892914,
-3.2200217
],
[
0,
0,
38.64026039
]
] |
[
[
0,
0,
18.83712694
],
[
3.2200217,
0,
15.61710537
],
[
6.4400434,
5.50446457,
15.61710511
],
[
3.2200217,
5.50446457,
12.39708354
],
[
0.01659712,
-0.0145156,
25.14057164
],
[
3.2200217,
0,
22.05714851
],
[
6.33038872,
5.51726773,
22.32370442
],
[
3.2200217,
5.50446457,
18.83712707
],
[
6.4400434,
0,
18.83712694
],
[
9.6600651,
0,
15.61710537
],
[
12.8800868,
5.50446457,
15.61710511
],
[
9.6600651,
5.50446457,
12.39708354
],
[
6.41347355,
0.09903181,
25.19098945
],
[
9.6600651,
0,
22.05714851
],
[
12.79728195,
5.62056055,
22.00841471
],
[
9.6600651,
5.50446457,
18.83712707
],
[
6.44004343,
6.79565442,
12.39708364
],
[
3.22002173,
6.79565442,
15.61710521
],
[
4.83003255,
8.25669685,
14.00709439
],
[
8.05005425,
8.25669685,
10.78707282
],
[
8.05005425,
8.25669685,
14.00709439
],
[
4.83003255,
8.25669685,
10.78707282
],
[
6.44004337,
9.71773929,
15.61710514
],
[
3.22002167,
9.71773929,
12.39708357
],
[
6.44004343,
1.29118985,
15.61710508
],
[
3.22002173,
1.29118985,
18.83712704
],
[
1.61001085,
2.75223228,
14.00709426
],
[
4.83003255,
2.75223228,
17.22711622
],
[
4.83003255,
2.75223228,
14.00709426
],
[
1.61001085,
2.75223228,
17.22711622
],
[
6.44004337,
4.21327472,
12.39708344
],
[
3.22002167,
4.21327472,
15.6171054
],
[
6.44004343,
6.79565442,
18.83712678
],
[
3.19404285,
6.96934362,
22.07739507
],
[
4.83003255,
8.25669685,
20.44713792
],
[
8.05005425,
8.25669685,
17.22711596
],
[
8.05005425,
8.25669685,
20.44713792
],
[
4.83003255,
8.25669685,
17.22711596
],
[
6.44952624,
9.74699101,
22.13226634
],
[
3.22002167,
9.71773929,
18.8371271
],
[
6.44004343,
1.29118985,
22.05714861
],
[
3.03091862,
1.53728742,
25.144195
],
[
1.61001085,
2.75223228,
20.44713779
],
[
4.61732056,
2.67175195,
23.28947767
],
[
4.83003255,
2.75223228,
20.44713779
],
[
1.33350578,
2.97767622,
23.68796624
],
[
6.44004337,
4.21327472,
18.83712697
],
[
2.98454309,
4.34431158,
22.00388533
],
[
12.88008683,
6.79565442,
12.39708364
],
[
9.66006513,
6.79565442,
15.61710521
],
[
11.27007595,
8.25669685,
14.00709439
],
[
14.49009765,
8.25669685,
10.78707282
],
[
14.49009765,
8.25669685,
14.00709439
],
[
11.27007595,
8.25669685,
10.78707282
],
[
12.88008677,
9.71773929,
15.61710514
],
[
9.66006507,
9.71773929,
12.39708357
],
[
12.88008683,
1.29118985,
15.61710508
],
[
9.66006513,
1.29118985,
18.83712704
],
[
8.05005425,
2.75223228,
14.00709426
],
[
11.27007595,
2.75223228,
17.22711622
],
[
11.27007595,
2.75223228,
14.00709426
],
[
8.05005425,
2.75223228,
17.22711622
],
[
12.88008677,
4.21327472,
12.39708344
],
[
9.66006507,
4.21327472,
15.6171054
],
[
12.88008683,
6.79565442,
18.83712678
],
[
9.62723022,
6.95105834,
22.07413123
],
[
11.27007595,
8.25669685,
20.44713792
],
[
14.49009765,
8.25669685,
17.22711596
],
[
14.49009765,
8.25669685,
20.44713792
],
[
11.27007595,
8.25669685,
17.22711596
],
[
12.85245183,
9.74281169,
21.9704794
],
[
9.66006507,
9.71773929,
18.8371271
],
[
12.88008683,
1.29118985,
22.05714861
],
[
9.74123489,
1.38560408,
25.36675843
],
[
8.05005425,
2.75223228,
20.44713779
],
[
11.34311171,
2.83030189,
23.75638796
],
[
11.27007595,
2.75223228,
20.44713779
],
[
8.18557002,
2.66396049,
23.66138006
],
[
12.88008677,
4.21327472,
18.83712697
],
[
9.66700818,
4.30393226,
22.26545693
],
[
4.4065238,
4.47787653,
25.39336975
],
[
4.31086311,
3.0618124,
26.05580707
],
[
4.79170837,
5.19726921,
26.13166054
],
[
3.39074967,
4.79914527,
25.07074521
],
[
5.28380013,
4.35972199,
24.2641025
],
[
5.05970813,
2.73758402,
26.98749845
]
] |
[
true,
true,
true
] |
C2H2Ga64O2Sr16
|
CGa32HOSr8
|
A32B8CDE
|
[
"C",
"Ga",
"H",
"O",
"Sr"
] |
[
0.023255813953488372,
0.7441860465116279,
0.023255813953488372,
0.023255813953488372,
0.18604651162790697
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
6,
6,
1,
1,
8,
8
] | 86
| 5
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0022__config_2267"
] |
[
"file:22.extxyz",
"materials_project_id:mp-1827",
"system:random2355050",
"frame:frame35"
] |
data/MD/1618/MD_9213912555976410828501618.json
|
data/MD/4122/MD_2984708250379176783994122.json
| null |
{"ads_id": 29, "ads_symbols": "*COCH2O", "adsorption_site": [[4.33, 3.01, 25.48]], "anomaly": 0, "bulk_id": 2022, "bulk_mpid": "mp-1827", "bulk_symbols": "Ga4Sr", "class": 0, "frame_number": "35", "miller_index": [1, 1, 1], "shift": 0.092, "system_id": "random2355050", "top": true, "hash": "2984708250379176783994122429686942595221748056338870599564372197498225507793664407445075982984627279358788810494366449161631202533949628534715754474052072", "id": "MD_2984708250379176783994122"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -242.78898820999999, "hash": "9213912555976410828501618236664463531990046041621929004317775633773490259037305940206144716397825757020083691293835801607690121447971666862387606443167228", "id": "MD_9213912555976410828501618"}
|
PO_1000090093096376024156618
|
100009009309637602415661892542692326532072568907894605369612726018444051719974651487002188507128580776980734116239367438024410829008011356864740939700502
| 2025-04-16T16:30:10
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -95.863423
|
[
[
0.11266559,
0.03187865,
-0.01329397
],
[
-0.19191583,
0.15221006,
-0.06490443
],
[
0.00019563,
0.44819938,
-0.08003909
],
[
-0.00025773,
-0.0363524,
0.3630838
],
[
-0.10923473,
0.04129089,
-0.01395371
],
[
0.19201963,
0.15229794,
-0.06631004
],
[
-0.10810058,
0.0314078,
0.05836474
],
[
-0.12287552,
-0.07071978,
-0.03406498
],
[
0.00046494,
0.11304648,
-0.36527227
],
[
0.00862778,
-0.23285764,
-0.13470744
],
[
0.10916688,
0.02753999,
0.05613852
],
[
0.12334144,
-0.07056426,
-0.03425326
],
[
0.05771942,
0.03105922,
-0.01421823
],
[
0.01263521,
-0.02784572,
-0.00534463
],
[
0.00037169,
0.02965678,
0.03576456
],
[
0.00096898,
-0.02553326,
0.0275456
],
[
-0.0563421,
0.030951,
-0.01133399
],
[
0.006767,
-0.02037676,
-0.0085818
],
[
0.00085706,
-0.0086355,
0.04067197
],
[
0.00602457,
0.01759487,
0.02650736
],
[
0.00004059,
-0.04303132,
0.01275827
],
[
-0.01952878,
0.01476815,
0.07224429
],
[
0.01457584,
-0.0234671,
0.04154154
],
[
-0.0035899,
0.01914484,
0.02636533
],
[
0.00034717,
0.01181836,
0.2457526
],
[
-0.00903445,
-0.09117264,
-0.56127599
],
[
0.00064514,
-0.46312785,
0.37850758
],
[
0.00059631,
0.08132844,
-0.20925451
],
[
-0.00391302,
-0.02395809,
0.08502637
],
[
0.01803326,
-0.08601122,
0.15869172
],
[
-0.00931549,
-0.058736,
0.28682248
],
[
0.00039482,
-0.01843003,
-0.07919209
],
[
0.02274672,
0.28772493,
0.40345742
],
[
0.13643926,
0.06774318,
0.07602596
],
[
0.14044751,
-0.15381117,
-0.0349137
],
[
-0.24444293,
-0.28494701,
-0.0862629
],
[
-0.05057385,
0.06484753,
-0.03783943
],
[
-0.13799373,
0.08005042,
-0.19583475
],
[
0.04976928,
0.06940077,
-0.09092891
],
[
0.05125691,
-0.06438197,
-0.25349
]
] | null | null | null | null | null | -3.860595
| null | 0.598127
| 0.189648
| null |
CO_1175183000128652281585238
|
11751830001286522815852380638320013976789937442325434198391880919829735078313836108904421430390291410288433801799230589980190062297106540825773720048289268
|
12278734168161908258751883641593633486674258282051461299158538332950548334539626114429836967052244510766086221490737233893065169681673816363166928111078101
|
[
[
9.67329941,
0,
0
],
[
9.67329941,
16.75464606,
5.81418899
],
[
0,
0,
34.88513394
]
] |
[
[
7.62855438,
6.765416,
18.89611416
],
[
12.46520409,
15.14273903,
18.89611428
],
[
9.67329941,
3.22381389,
13.0819254
],
[
14.50994912,
11.60113692,
18.89611428
],
[
11.71804434,
6.765416,
18.89611416
],
[
16.55469405,
15.14273903,
18.89611428
],
[
6.88139473,
1.61190703,
15.9890199
],
[
11.71804444,
9.98923006,
15.98901966
],
[
4.83664971,
5.15350914,
15.98901955
],
[
9.67329941,
13.53083217,
21.80320877
],
[
2.79190477,
1.61190703,
15.9890199
],
[
7.62855448,
9.98923006,
15.98901966
],
[
7.68374675,
7.15230323,
24.75288115
],
[
12.40166347,
14.71538598,
24.54883998
],
[
9.68518896,
3.32588236,
18.78853486
],
[
14.51718871,
11.49352987,
26.60375787
],
[
11.66393461,
7.15405292,
24.74855452
],
[
16.64979564,
14.71331645,
24.52065814
],
[
7.05394598,
1.32377855,
21.63178433
],
[
11.76263757,
10.06165872,
21.8240695
],
[
4.83305124,
5.10774684,
21.5408264
],
[
9.61907447,
12.24767023,
27.82148986
],
[
2.65299929,
1.29956491,
21.65231126
],
[
7.58289554,
10.05406266,
21.8203172
],
[
9.67329941,
5.58488196,
15.98901978
],
[
14.50994912,
13.96220499,
21.80320865
],
[
4.83664971,
2.79244107,
13.08192517
],
[
9.67329941,
11.1697641,
18.89611439
],
[
9.6762074,
5.86886098,
21.89662633
],
[
14.56970109,
14.93910491,
27.52661344
],
[
4.83664971,
2.79244107,
18.89611428
],
[
9.66861076,
10.70959138,
24.78204536
],
[
14.44627733,
13.75505809,
30.17867296
],
[
14.52649307,
12.49524174,
31.07667107
],
[
13.41069298,
14.18847515,
30.22378891
],
[
15.12226984,
14.55981423,
30.59476621
],
[
14.12727503,
11.60483534,
30.55639704
],
[
15.56303353,
12.25555178,
31.39849504
],
[
13.93011278,
12.62753475,
32.00168191
],
[
14.8048973,
13.45098757,
28.84721804
]
] |
[
true,
true,
true
] |
C2H5As8Cs24O
|
As8C2Cs24H5O
|
A24B8C5D2E
|
[
"As",
"C",
"Cs",
"H",
"O"
] |
[
0.2,
0.05,
0.6,
0.125,
0.025
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
33,
33,
33,
33,
33,
33,
33,
33,
6,
6,
1,
1,
1,
1,
1,
8
] | 40
| 5
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0067__config_2178"
] |
[
"system:random2294352",
"frame:frame157",
"file:67.extxyz",
"materials_project_id:mp-1185538"
] |
data/MD/5202/MD_1127142097998009763385202.json
|
data/MD/8256/MD_7469928568755647172858256.json
| null |
{"ads_id": 53, "ads_symbols": "*OCH2CH3", "adsorption_site": [[14.51, 13.96, 29.47]], "anomaly": 0, "bulk_id": 3584, "bulk_mpid": "mp-1185538", "bulk_symbols": "Cs6As2", "class": 1, "frame_number": "157", "miller_index": [1, 0, 2], "shift": 0.0, "system_id": "random2294352", "top": true, "hash": "7469928568755647172858256146234641633950074787537150289581078135522442456343043734774946372339877484610668207260509915964678074244101390352576039402062587", "id": "MD_7469928568755647172858256"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -92.00282866999999, "hash": "11271420979980097633852022081371908805482014999959847725164339157783450400995771007346462912919609483146117924954079609104291286668801908316828850020005847", "id": "MD_1127142097998009763385202"}
|
PO_1000035901749553181350630
|
10000359017495531813506305227545312426452304161484017864387967081214523639935965329718939755387562067029111031070250519227487798528891040330300833453827217
| 2025-04-16T17:45:46
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -349.803887
|
[
[
-0.1041227,
-0.23537816,
0.68162914
],
[
-1.09834608,
0.49805235,
1.46770719
],
[
0.00723486,
0.01453079,
0.01371393
],
[
0.04129313,
-0.02776967,
-0.26365689
],
[
0.41453486,
0.12088905,
-0.61207508
],
[
-0.02567125,
-0.03314823,
0.04344452
],
[
0.15268809,
0.09159727,
0.0354755
],
[
0.37196636,
0.15871248,
1.83231319
],
[
0.94129913,
1.29706225,
1.69110264
],
[
0.15128429,
-0.26839568,
0.23049761
],
[
-0.00836832,
0.38846787,
-0.18039612
],
[
-0.00635899,
0.01189699,
0.02039565
],
[
0.0370379,
-0.03308227,
0.01989534
],
[
-0.12561228,
0.59163226,
0.08153931
],
[
0.03104962,
0.05722478,
-0.00393086
],
[
0.04825266,
0.08011478,
0.33366179
],
[
-0.88932628,
-0.12038758,
-0.06805186
],
[
0.02279397,
0.05487184,
-0.05280636
],
[
-0.23832448,
-0.15441227,
-0.01552849
],
[
0.17081557,
0.37759237,
0.16811757
],
[
0.00368821,
0.09479331,
0.19220228
],
[
-0.04152295,
0.07913121,
-0.09239712
],
[
0.02740855,
-0.06396646,
-0.00500383
],
[
-0.69696054,
0.15733754,
-0.35246269
],
[
-0.03053361,
-0.08822199,
-0.02033328
],
[
-0.01067283,
0.08279303,
1.37636981
],
[
0.42123137,
-0.19037276,
-0.01892074
],
[
-0.11721622,
-0.24957999,
-0.28109269
],
[
0.19265728,
0.18004092,
-0.33668938
],
[
-0.26518084,
-0.07006612,
0.16595914
],
[
0.38223784,
1.12142072,
0.36050585
],
[
-0.04464599,
-0.47056334,
-0.2282942
],
[
0.07776984,
-0.15201068,
-0.74551776
],
[
0.34901937,
0.20687901,
0.26706521
],
[
-0.06915221,
0.09795484,
-0.26866544
],
[
-0.21649626,
0.19591884,
0.00888149
],
[
0.05277897,
0.04751503,
0.01955391
],
[
0.10207673,
-0.60768437,
-1.18863207
],
[
-0.01646558,
0.056942,
-0.04174351
],
[
0.14326724,
0.01724231,
0.07998861
],
[
-0.18434275,
-0.44708968,
-0.4237347
],
[
-0.24296962,
0.34840356,
-0.37891709
],
[
-0.03182238,
-0.01660812,
-0.11045989
],
[
-0.2882078,
-0.23639252,
0.23395058
],
[
0.1199289,
0.09767462,
-0.1025837
],
[
-0.03305925,
-0.38319756,
-0.42715557
],
[
0.0573533,
-0.04004533,
-0.02166457
],
[
-0.08016699,
-0.20520938,
0.20264935
],
[
-0.06154068,
0.02111151,
0.23621301
],
[
0.10864965,
-0.1321998,
-0.12158728
],
[
-0.02673768,
-0.05650123,
0.03914835
],
[
-0.00536891,
0.12098249,
-0.45422317
],
[
-0.35408474,
-0.19894191,
-0.33470076
],
[
0.06123355,
-0.04462749,
-0.04640291
],
[
-0.58825326,
-0.50795198,
-0.2388317
],
[
0.25470528,
0.25340398,
-0.38522333
],
[
0.01910595,
0.02232696,
-0.25081395
],
[
-0.35632008,
-0.22696105,
-1.42689508
],
[
0.04277872,
-0.31007756,
0.21378598
],
[
0.09673993,
-0.32839,
-0.1992393
],
[
0.47595914,
0.57979979,
0.16604898
],
[
0.07440742,
0.01079194,
-0.62923477
],
[
0.42605662,
-0.40314046,
0.01746505
],
[
0.1385232,
-0.02532226,
-0.00371362
],
[
0.0025082,
0.03581282,
0.00722181
],
[
-0.08168518,
-0.3039979,
-0.36481361
],
[
-0.09105275,
-0.02530064,
0.10244132
],
[
0.04473719,
0.0765589,
0.2500539
],
[
-0.26432693,
-0.29933213,
0.72732993
],
[
0.29310219,
-0.14008056,
-0.23841258
],
[
0.49650057,
-0.44502377,
0.01354195
],
[
-0.01031148,
-0.0091869,
0.02395053
],
[
0.07970255,
0.14051513,
0.14985011
],
[
-0.1144771,
0.01084722,
0.07603765
],
[
-0.08697674,
-0.28828729,
-0.03057816
],
[
-0.29276365,
0.30880497,
-0.17139925
],
[
0.2236359,
0.02400054,
0.18479429
],
[
0.01654626,
-0.27992606,
0.16806514
],
[
0.01734641,
0.0153255,
-0.01869284
],
[
0.0172183,
0.03832325,
-0.73929869
],
[
-0.03023651,
0.23747979,
0.0911589
],
[
-0.00608477,
-0.01454944,
0.0028356
],
[
-0.02424263,
-0.07348164,
-0.04663125
],
[
0.14043612,
-0.0062906,
-0.3359247
],
[
-0.02073316,
0.0384847,
-0.02815772
],
[
-0.06881875,
-0.24810871,
0.30892647
]
] | null | null | null | null | null | -1.862091
| null | 2.329859
| 0.445555
| null |
CO_1846508207089310301735498
|
1846508207089310301735498836616649627096538369720283497980475850808559373710697420940906883060094416491305192794497553304803418740805326071915920036711083
|
12616332911421917202084187671514177812820851424707987884710586638890472116389774183659464335741710206761731212777757310430356998382410942691412727541182618
|
[
[
10.37291573,
0,
0.9248545
],
[
4.62133859,
19.62418631,
-4.22763019
],
[
0,
0,
31.24219309
]
] |
[
[
7.20500569,
12.23810983,
13.34015978
],
[
12.39146355,
12.23810983,
8.59555506
],
[
2.3349801,
2.68959894,
17.67736418
],
[
7.48756533,
2.42601668,
13.08167252
],
[
8.2539497,
17.14415641,
9.56343772
],
[
13.39754306,
17.02765566,
15.0108313
],
[
3.35005147,
7.33206326,
14.04955518
],
[
8.53650933,
7.33206326,
9.30495045
],
[
7.58798359,
12.29212305,
7.78277707
],
[
12.77444145,
12.29212305,
13.4522366
],
[
2.68408536,
2.4800299,
12.26889452
],
[
7.77969039,
2.77320935,
18.04842268
],
[
8.73304755,
17.09276204,
14.20741075
],
[
13.82338546,
17.19816963,
9.67551423
],
[
4.92477231,
6.71810626,
18.13447701
],
[
8.91948723,
7.38607648,
14.161632
],
[
10.31217823,
14.08970028,
15.78830648
],
[
5.12572036,
14.08970028,
10.11884725
],
[
5.40828,
4.27760713,
9.86035967
],
[
10.59473787,
4.27760713,
15.52981921
],
[
5.52975495,
15.34657918,
11.97197256
],
[
11.31037188,
14.22285333,
17.75528106
],
[
10.96606381,
5.59944895,
17.39220301
],
[
5.81231459,
5.53448603,
11.71348498
],
[
4.55571028,
10.4800983,
15.85152602
],
[
9.75051457,
10.4405326,
11.09508781
],
[
10.03307421,
0.62843945,
10.83660055
],
[
4.84661634,
0.62843945,
15.58120558
],
[
11.27787648,
18.99574686,
11.92058619
],
[
6.09141861,
18.99574686,
6.25112665
],
[
6.37397825,
9.18365371,
16.40670365
],
[
11.56043611,
9.18365371,
11.66209892
],
[
6.10421937,
12.11287672,
10.46311017
],
[
11.29067723,
12.11287672,
16.13256939
],
[
1.20032114,
2.30078356,
14.94922763
],
[
6.38677901,
2.30078356,
10.20462259
],
[
4.71889661,
14.21930371,
13.72450091
],
[
9.90535447,
14.21930371,
8.97989587
],
[
10.25212442,
4.35343204,
19.10860011
],
[
5.00145624,
4.40721055,
13.46601364
],
[
8.1915929,
10.31092918,
15.75468814
],
[
3.00513503,
10.31092918,
10.08522891
],
[
3.18441871,
0.38137408,
20.01318255
],
[
8.47415254,
0.49883602,
15.49620087
],
[
11.12303658,
15.21697576,
14.03577813
],
[
5.93657871,
15.21697576,
8.36631859
],
[
5.3888955,
4.06803887,
19.20950451
],
[
11.40559621,
5.4048826,
13.77729086
],
[
11.16535322,
18.99339098,
14.14952683
],
[
5.97889535,
18.99339098,
8.4800673
],
[
6.38074233,
9.08843814,
18.60638274
],
[
11.44791285,
9.18129782,
13.89103956
],
[
7.75988147,
15.34893506,
12.05784195
],
[
12.7550129,
15.84837041,
17.71093314
],
[
2.85598324,
5.53684191,
16.54395972
],
[
8.04244111,
5.53684191,
11.79935468
],
[
4.67658007,
10.44288849,
13.61075221
],
[
9.86303794,
10.44288849,
8.86614749
],
[
10.14559757,
0.63079533,
19.02172448
],
[
4.95913971,
0.63079533,
13.35226495
],
[
8.08205181,
14.0873444,
15.7024371
],
[
13.26850968,
14.0873444,
10.95783206
],
[
3.17815359,
4.27525125,
9.7744903
],
[
8.36461145,
4.27525125,
15.44394983
],
[
4.76672195,
12.45882953,
16.65956728
],
[
10.00651846,
12.41735617,
12.1002941
],
[
10.2890781,
2.60526302,
11.84180652
],
[
5.10262024,
2.60526302,
16.58641156
],
[
9.73771381,
17.32340275,
6.88310461
],
[
4.55125595,
17.32340275,
11.62770964
],
[
4.83381558,
7.51130959,
11.36922206
],
[
10.03754083,
7.52012929,
17.03084091
],
[
11.02187258,
17.01892329,
10.91538021
],
[
5.41016309,
19.23102771,
15.74963673
],
[
6.11797435,
7.20683014,
15.40149767
],
[
11.30443222,
7.20683014,
10.65689263
],
[
7.65034028,
19.12535029,
12.0055909
],
[
12.83679815,
19.12535029,
7.26098586
],
[
2.85275005,
9.19992785,
16.46010968
],
[
7.93289992,
9.31325713,
11.74710332
],
[
3.42534576,
2.11802665,
22.37828226
],
[
3.3691094,
0.86278579,
21.85209719
],
[
3.44732511,
2.21842438,
23.47544976
],
[
3.84621315,
3.33122702,
20.8827455
],
[
3.40470489,
0.02050806,
22.5491797
],
[
3.44855771,
3.3352329,
21.79465502
]
] |
[
true,
true,
true
] |
C2H3Ca16OP16Se48
|
C2Ca16H3OP16Se48
|
A48B16C16D3E2F
|
[
"C",
"Ca",
"H",
"O",
"P",
"Se"
] |
[
0.023255813953488372,
0.18604651162790697,
0.03488372093023256,
0.011627906976744186,
0.18604651162790697,
0.5581395348837209
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
6,
6,
1,
1,
1,
8
] | 86
| 6
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0183__config_1248"
] |
[
"frame:frame100",
"materials_project_id:mp-11007",
"file:183.extxyz",
"system:random1574403"
] |
data/MD/8914/MD_4339210613971812795268914.json
|
data/MD/8702/MD_9378519218788455555518702.json
| null |
{"ads_id": 38, "ads_symbols": "*CHCHOH", "adsorption_site": [[3.53, 0.86, 22.15]], "anomaly": 0, "bulk_id": 6534, "bulk_mpid": "mp-11007", "bulk_symbols": "P4Ca4Se12", "class": 2, "frame_number": "100", "miller_index": [2, 2, -1], "shift": 0.019, "system_id": "random1574403", "top": false, "hash": "9378519218788455555518702583926877347280650109669328360212131832952493493565176963873027241404674484468205444270591018877871949896041677100995310386205690", "id": "MD_9378519218788455555518702"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -347.94179594, "hash": "4339210613971812795268914078901225864940565964655784398636427349632720517985762426803766391591427708780593548630013230311899611712833069148209808207144073", "id": "MD_4339210613971812795268914"}
|
PO_1000066389578916543091563
|
10000663895789165430915630951889792741670095035554481255008393136297927004398989143340485760080749571079290978193524483845006672743151367299829509520424734
| 2025-04-16T17:42:29
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -251.949874
|
[
[
0.00110943,
0.07594505,
-0.34397729
],
[
0.00079523,
0.24817113,
-0.32682196
],
[
0.00145259,
-0.01005197,
-0.01023196
],
[
-0.00031625,
-0.08486135,
-0.29402432
],
[
-0.00144987,
-0.11904388,
-0.01926263
],
[
-0.00130535,
0.24943149,
-0.1246089
],
[
-0.00610737,
0.02379375,
0.00396941
],
[
0.00034542,
0.01356329,
0.24256368
],
[
-0.00163799,
0.00169422,
0.00490162
],
[
-0.00028254,
-0.04671538,
-0.01371558
],
[
0.0005995,
-0.00816747,
0.01898129
],
[
0.00037551,
-0.00885698,
0.00144738
],
[
0.21126451,
0.24639184,
-0.47369614
],
[
-0.16329265,
-0.49700683,
1.45151586
],
[
-0.01465877,
0.10167124,
0.14643855
],
[
0.98499969,
-0.43173474,
0.20526073
],
[
0.02083355,
0.00890926,
0.13939879
],
[
0.01512383,
0.00915602,
0.08176996
],
[
-0.98440861,
-0.43170736,
0.20461785
],
[
-0.02076907,
0.00853393,
0.14005334
],
[
-0.01509204,
0.00935871,
0.08061594
],
[
-0.21073427,
0.24628537,
-0.47428036
],
[
0.16358782,
-0.49675054,
1.45139373
],
[
0.01467002,
0.10232435,
0.14542138
],
[
-0.00907251,
-0.01840489,
-0.4353142
],
[
-0.02878331,
0.10550652,
-0.02034111
],
[
-0.02074288,
0.01478032,
-0.0269986
],
[
0.2199715,
-0.01998125,
-0.23659454
],
[
-0.00806107,
0.00122668,
-0.01260579
],
[
0.01498306,
-0.01647884,
-0.00916238
],
[
-0.21975895,
-0.02140733,
-0.23674789
],
[
0.00900536,
-0.00164065,
-0.02369351
],
[
-0.01820758,
-0.00557757,
-0.00532866
],
[
0.00370423,
-0.02615021,
-0.42345805
],
[
0.02988893,
0.10797671,
-0.02151067
],
[
0.02164978,
0.00842576,
-0.0232638
],
[
0.37087631,
0.26647872,
-0.26236517
],
[
0.7441995,
-0.39229519,
-0.54638328
],
[
0.20664719,
-0.01819893,
0.01657869
],
[
-1.0123449,
0.29378054,
0.71656785
],
[
-0.4531978,
-0.06265619,
-0.00612487
],
[
-1.10489022,
0.35205708,
-0.74731668
],
[
1.01237456,
0.29378055,
0.71661945
],
[
0.4490506,
-0.06164313,
-0.00728898
],
[
1.10314924,
0.35259236,
-0.74804809
],
[
-0.36884684,
0.26715708,
-0.26351149
],
[
-0.74366029,
-0.39207116,
-0.54694113
],
[
-0.20054697,
-0.01962328,
0.01609802
],
[
0.06371994,
-0.01201479,
0.0068041
],
[
0.34463463,
-0.14442137,
0.23731315
],
[
0.01459522,
0.02165098,
0.01817542
],
[
-0.51559433,
0.00103639,
0.12837552
],
[
-0.01100313,
-0.03541372,
-0.00289609
],
[
0.00382217,
0.02753423,
0.01493351
],
[
0.51441255,
-0.00099019,
0.13018881
],
[
0.02439148,
-0.02438751,
-0.0219119
],
[
-0.00030917,
0.02516447,
0.01417281
],
[
-0.06593536,
0.00244703,
0.011759
],
[
-0.34564164,
-0.14430568,
0.23984744
],
[
-0.01777544,
0.0090933,
0.01595521
],
[
-0.00112665,
-0.11245638,
0.07814955
],
[
-0.00052618,
0.04000266,
0.03984774
],
[
-0.00031865,
0.08676829,
-0.02149304
],
[
0.0001653,
0.04232545,
0.01018327
]
] | null | null | null | null | null | 1.53579
| null | 1.542912
| 0.363166
| null |
CO_1192151395569315574882080
|
11921513955693155748820803455891458924356633786385844180007499133508665332657363095325573264199321850798052808295435695505611105954223979519655012342990275
|
12490522985679161636817582566254131545202032377526532613849890794804478748511490509051412592820731198473704512836610971001972316093341944151426144835049728
|
[
[
13.27666807,
0,
0
],
[
0,
8.50126526,
2.83375509
],
[
0,
0,
34.00506103
]
] |
[
[
0,
5.6675102,
16.53023816
],
[
0,
2.83375506,
13.69648291
],
[
0,
0,
16.53023796
],
[
6.63833403,
5.6675102,
13.69648285
],
[
6.63833403,
2.83375506,
16.53023788
],
[
6.63833403,
0,
13.69648299
],
[
0.00260541,
5.66582381,
22.38135297
],
[
0,
2.83375506,
19.36399319
],
[
13.27656996,
0.21909206,
22.86795439
],
[
6.63833403,
5.6675102,
19.36399314
],
[
6.63701726,
2.04738012,
23.07789467
],
[
6.63751818,
0.00981097,
19.9867491
],
[
9.95750105,
4.25063263,
15.11336054
],
[
9.95750105,
1.41687757,
12.27960531
],
[
9.95750105,
7.08438769,
17.94711542
],
[
9.95750105,
7.08438769,
15.11336045
],
[
9.95750105,
4.25063263,
17.94711551
],
[
9.95750105,
1.41687757,
15.11336062
],
[
3.31916702,
7.08438769,
15.11336045
],
[
3.31916702,
4.25063263,
17.94711551
],
[
3.31916702,
1.41687757,
15.11336062
],
[
3.31916702,
4.25063263,
15.11336054
],
[
3.31916702,
1.41687757,
12.27960531
],
[
3.31916702,
7.08438769,
17.94711542
],
[
9.95750105,
4.25063263,
20.78087048
],
[
9.95750105,
1.41687757,
17.94711559
],
[
9.83288147,
7.16301139,
23.37106636
],
[
9.95750105,
7.08438769,
20.78087074
],
[
10.15328212,
4.70279793,
23.26519466
],
[
10.04205776,
1.45457873,
20.90467837
],
[
3.31916702,
7.08438769,
20.78087074
],
[
3.12357873,
4.702907,
23.2668857
],
[
3.23434703,
1.45255364,
20.90433659
],
[
3.31916702,
4.25063263,
20.78087048
],
[
3.31916702,
1.41687757,
17.94711559
],
[
3.44369977,
7.16378092,
23.36969301
],
[
8.59677229,
5.6675102,
16.53023816
],
[
8.59677229,
2.83375506,
13.69648291
],
[
8.59677229,
0,
16.53023796
],
[
11.31822982,
5.6675102,
13.69648285
],
[
11.31822982,
2.83375506,
16.53023788
],
[
11.31822982,
0,
13.69648299
],
[
1.95843825,
5.6675102,
13.69648285
],
[
1.95843825,
2.83375506,
16.53023788
],
[
1.95843825,
0,
13.69648299
],
[
4.67989578,
5.6675102,
16.53023816
],
[
4.67989578,
2.83375506,
13.69648291
],
[
4.67989578,
0,
16.53023796
],
[
8.36779172,
5.62584048,
22.28010783
],
[
8.59677229,
2.83375506,
19.36399319
],
[
9.71588561,
8.2902296,
25.33944742
],
[
11.31822982,
5.6675102,
19.36399314
],
[
11.22994993,
2.94206483,
22.34424817
],
[
11.25421225,
0.02882422,
19.34235784
],
[
1.95843825,
5.6675102,
19.36399314
],
[
2.04721137,
2.93979661,
22.34797601
],
[
2.0217754,
0.02970504,
19.34151704
],
[
4.90877067,
5.62358943,
22.27910516
],
[
4.67989578,
2.83375506,
19.36399319
],
[
3.55920772,
8.28936757,
25.33943518
],
[
6.63844649,
5.53273641,
24.64919897
],
[
6.63846906,
5.1763916,
23.21376997
],
[
6.63897623,
4.65418319,
25.35920475
],
[
6.63807992,
6.67918695,
25.12692888
]
] |
[
true,
true,
true
] |
C2HK12Ni24OSe24
|
C2HK12Ni24OSe24
|
A24B24C12D2EF
|
[
"C",
"H",
"K",
"Ni",
"O",
"Se"
] |
[
0.03125,
0.015625,
0.1875,
0.375,
0.015625,
0.375
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
6,
6,
1,
8
] | 64
| 6
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0154__config_301"
] |
[
"file:154.extxyz",
"materials_project_id:mp-568747",
"frame:frame132",
"system:random459176"
] |
data/MD/8905/MD_3407341564868289355978905.json
|
data/MD/9046/MD_5329199413287367533909046.json
| null |
{"ads_id": 21, "ads_symbols": "*CCHO", "adsorption_site": [[6.64, 5.71, 22.26]], "anomaly": 0, "bulk_id": 10925, "bulk_mpid": "mp-568747", "bulk_symbols": "KNi2Se2", "class": 2, "frame_number": "132", "miller_index": [2, 1, 0], "shift": 0.083, "system_id": "random459176", "top": true, "hash": "532919941328736753390904694497519467298641179131126112784171571120899112675724177327696012707874123185620515022668985325185550243781528207535194937721719", "id": "MD_5329199413287367533909046"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -253.48566426, "hash": "3407341564868289355978905372396456094638245091702024128536203595892672412985598695554943145628081824858651208090288962187462187032861542200727748627173933", "id": "MD_3407341564868289355978905"}
|
PO_1000021352792929896109202
|
10000213527929298961092026254184353309393798384061564339910867015122302551631502596195532642355383450779366642189546644838990154644096179737908029006482133
| 2025-04-16T16:45:47
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -471.052492
|
[
[
0.01332047,
-0.13512703,
0.01638619
],
[
-0.00202736,
0.08804942,
-0.5679982
],
[
0.00539621,
-0.25463865,
0.23929464
],
[
0.00219301,
0.01648305,
-0.67047575
],
[
-0.00679349,
0.12110321,
0.04918691
],
[
0.00403085,
0.43931495,
-0.10551589
],
[
0.00098334,
0.00873607,
0.00450468
],
[
-0.05400902,
0.01922031,
-0.36449215
],
[
-0.06327236,
-0.0058715,
0.15107711
],
[
0.00645625,
-0.01826378,
0.02385013
],
[
0.00629897,
0.00220172,
-0.00016655
],
[
0.00008509,
-0.00046469,
-0.00100689
],
[
-0.01163494,
-0.13587977,
0.01855589
],
[
0.00325927,
0.08685167,
-0.56235598
],
[
-0.00425361,
-0.25599261,
0.24414053
],
[
-0.00060922,
0.01819751,
-0.67593155
],
[
0.00576546,
0.12417287,
0.04032895
],
[
-0.00153093,
0.44164479,
-0.11009756
],
[
-0.00560053,
0.01110305,
0.00587904
],
[
0.05496793,
0.00983538,
-0.34741483
],
[
0.06938677,
0.00656108,
0.17905636
],
[
-0.01136766,
-0.02076052,
0.02528884
],
[
-0.00888461,
-0.00223061,
-0.00003145
],
[
0.00319278,
0.0044051,
-0.00231731
],
[
-0.00250603,
-0.12664312,
0.00740724
],
[
-0.00202742,
0.08729441,
-0.57303616
],
[
-0.00167537,
-0.25469452,
0.2482602
],
[
-0.0020608,
0.00956512,
-0.66113275
],
[
-0.0039016,
0.14443477,
0.10596856
],
[
-0.00222638,
0.45042248,
-0.11477085
],
[
-0.00173329,
0.0019283,
0.00186419
],
[
-0.00693424,
0.00740274,
-0.00179651
],
[
-0.00066166,
-0.08770819,
-0.17116846
],
[
-0.01134798,
0.11041105,
-0.00817089
],
[
0.00008075,
0.00090216,
-0.00203966
],
[
0.00130856,
-0.00048483,
-0.00089371
],
[
0.00006388,
-0.05267305,
0.46594469
],
[
-0.00525493,
0.12608819,
0.09187035
],
[
-0.0050355,
-0.34556644,
-0.18617576
],
[
-0.00096987,
0.04274752,
1.00230268
],
[
-0.00357498,
-0.11833683,
-0.0518236
],
[
-0.00192616,
0.0605197,
-0.12437518
],
[
-0.00683883,
0.09697239,
0.14350027
],
[
0.00102771,
-0.0023164,
-0.00077595
],
[
0.02086306,
-0.05103952,
0.03119016
],
[
0.00194777,
-0.06133243,
-0.19055325
],
[
-0.00023362,
0.0001624,
0.00002988
],
[
0.00247824,
0.00175452,
-0.00016539
],
[
0.00145056,
-0.05176181,
0.46040547
],
[
0.00145697,
0.13954776,
0.07504547
],
[
0.00132472,
-0.34184978,
-0.19457232
],
[
0.00145553,
0.03585868,
1.0057857
],
[
0.00162815,
-0.12638559,
-0.01390657
],
[
0.00124747,
0.04793764,
-0.11716388
],
[
-0.0010794,
0.13872447,
0.04838754
],
[
-0.00057789,
-0.00056823,
-0.00505186
],
[
0.00295194,
-0.05064779,
0.15324822
],
[
0.00015718,
-0.09264853,
-0.19551912
],
[
0.00190823,
0.00225673,
-0.00289358
],
[
-0.00077492,
0.00084884,
0.00098337
],
[
-0.00209931,
-0.05202521,
0.46351103
],
[
0.00407087,
0.12792357,
0.08881206
],
[
0.00293833,
-0.34422714,
-0.18863022
],
[
-0.00099978,
0.0408594,
1.00553045
],
[
0.00154563,
-0.12043586,
-0.04859907
],
[
-0.0003956,
0.05796402,
-0.12131229
],
[
0.00420608,
0.10076226,
0.13879711
],
[
0.00591209,
0.00247048,
-0.00338929
],
[
-0.0413532,
-0.05992564,
0.03403641
],
[
-0.00419638,
-0.06377328,
-0.18576183
],
[
-0.00016448,
0.00063368,
-0.00271347
],
[
0.00206397,
0.00040721,
0.0000833
],
[
0.02065423,
0.03760376,
0.02255498
],
[
0.00338841,
-0.02359841,
-0.03947215
],
[
0.01906662,
-0.01441269,
0.0205993
]
] | null | null | null | null | null | -3.70657
| null | 1.006426
| 0.225708
| null |
CO_8495277167031373522543621
|
849527716703137352254362108415084326476783583870848598348826050240647920423926629352851979763425120074978139466312610955457126811882245175048943964674884
|
1038077723925635263892312146521289418096848668753768555355055723747392130510121150532341855181261735405793873833148622738502082735529343874650924399181572
|
[
[
8.31467598,
0,
0
],
[
0,
9.45086771,
3.8642598
],
[
0,
0,
37.90856896
]
] |
[
[
1.38577936,
6.40351348,
20.58834403
],
[
1.38577936,
3.25322428,
17.19422566
],
[
1.38577936,
0.10293498,
13.80010764
],
[
1.38577936,
6.19764343,
17.20749226
],
[
1.38577936,
3.04735423,
20.13146885
],
[
1.38577936,
9.34793273,
20.60161066
],
[
1.45997013,
6.42032506,
26.80804457
],
[
1.38577936,
3.25322428,
23.51232061
],
[
1.38577936,
0.10293498,
20.11820221
],
[
1.38577936,
6.19764343,
23.52558721
],
[
1.19511137,
3.08032131,
26.31057091
],
[
1.45600702,
9.35402174,
27.06211846
],
[
4.15733799,
6.40351348,
20.58834403
],
[
4.15733799,
3.25322428,
17.19422566
],
[
4.15733799,
0.10293498,
13.80010764
],
[
4.15733799,
6.19764343,
17.20749226
],
[
4.15733799,
3.04735423,
20.13146885
],
[
4.15733799,
9.34793273,
20.60161066
],
[
4.07992678,
6.42545046,
26.83280312
],
[
4.15733799,
3.25322428,
23.51232061
],
[
4.15733799,
0.10293498,
20.11820221
],
[
4.15733799,
6.19764343,
23.52558721
],
[
4.34365949,
3.07966495,
26.31615258
],
[
4.06990352,
9.34137837,
27.08108448
],
[
6.92889662,
6.40351348,
20.58834403
],
[
6.92889662,
3.25322428,
17.19422566
],
[
6.92889662,
0.10293498,
13.80010764
],
[
6.92889662,
6.19764343,
17.20749226
],
[
6.92889662,
3.04735423,
20.13146885
],
[
6.92889662,
9.34793273,
20.60161066
],
[
6.92149664,
6.3206908,
26.76103009
],
[
6.92889662,
3.25322428,
23.51232061
],
[
6.92889662,
0.10293498,
20.11820221
],
[
6.92889662,
6.19764343,
23.52558721
],
[
6.92575234,
2.98873673,
26.43125496
],
[
6.92161114,
9.41502785,
26.8812994
],
[
0,
8.06425766,
16.05953299
],
[
0,
4.91396846,
18.98350958
],
[
0,
1.76367916,
15.58939156
],
[
0,
4.53689925,
15.41820834
],
[
0,
1.38661005,
18.34218493
],
[
0,
7.68718855,
18.81232674
],
[
0,
8.06425766,
22.37762794
],
[
0.01077798,
4.94591494,
25.33778077
],
[
0,
1.76367916,
21.90748613
],
[
0,
4.53689925,
21.73630329
],
[
8.28427071,
1.50605947,
24.64642058
],
[
8.2940876,
7.66552017,
25.19669181
],
[
2.77155863,
8.06425766,
16.05953299
],
[
2.77155863,
4.91396846,
18.98350958
],
[
2.77155863,
1.76367916,
15.58939156
],
[
2.77155863,
4.53689925,
15.41820834
],
[
2.77155863,
1.38661005,
18.34218493
],
[
2.77155863,
7.68718855,
18.81232674
],
[
2.77155863,
8.06425766,
22.37762794
],
[
2.77328285,
4.79032484,
25.40318015
],
[
2.77155863,
1.76367916,
21.90748613
],
[
2.77155863,
4.53689925,
21.73630329
],
[
2.77251806,
1.65722336,
24.77546521
],
[
2.77495193,
7.7187863,
25.03610824
],
[
5.54311735,
8.06425766,
16.05953299
],
[
5.54311735,
4.91396846,
18.98350958
],
[
5.54311735,
1.76367916,
15.58939156
],
[
5.54311735,
4.53689925,
15.41820834
],
[
5.54311735,
1.38661005,
18.34218493
],
[
5.54311735,
7.68718855,
18.81232674
],
[
5.54311735,
8.06425766,
22.37762794
],
[
5.52092415,
4.94636301,
25.33891586
],
[
5.54311735,
1.76367916,
21.90748613
],
[
5.54311735,
4.53689925,
21.73630329
],
[
5.57014146,
1.5073945,
24.64911587
],
[
5.55477777,
7.66456072,
25.1965099
],
[
2.55255905,
7.59976859,
29.39185036
],
[
2.76817132,
7.73247645,
28.0894043
],
[
2.34934346,
7.45572017,
30.55176975
]
] |
[
true,
true,
true
] |
C2Ni36OTi36
|
C2Ni36OTi36
|
A36B36C2D
|
[
"C",
"Ni",
"O",
"Ti"
] |
[
0.02666666666666667,
0.48,
0.013333333333333334,
0.48
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
6,
6,
8
] | 75
| 4
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0190__config_1127",
"OC20_IS2RES_val_ood_cat__file_random1392334__config_472"
] |
[
"file:190.extxyz",
"system:random1392334",
"frame:frame472",
"materials_project_id:mp-603347",
"frame:472",
"file:random1392334.extxyz",
"open_catalyst_id:random1392334"
] |
data/MD/3720/MD_1196758303995308532773720.json
|
data/MD/6750/MD_1770651534137230463606750.json
| null |
{"ads_id": 18, "ads_symbols": "*CCO", "adsorption_site": [[1.39, 7.62, 28.53]], "anomaly": 0, "bulk_id": 981, "bulk_mpid": "mp-603347", "bulk_symbols": "Ti2Ni2", "class": 0, "frame_number": "472", "miller_index": [0, 2, 1], "shift": 0.088, "system_id": "random1392334", "top": true, "hash": "1770651534137230463606750457419690936680145108749549787212642491470316052642499130188196569749995208873261428364791501419956155021188322198608059456351246", "id": "MD_1770651534137230463606750"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -467.34592208000004, "hash": "11967583039953085327737202859264287994072272519154697865612195600330988157704232206729616018528229402840297444754182415187227449819977436447095703232724744", "id": "MD_1196758303995308532773720"}
|
PO_1000061998278491997486049
|
10000619982784919974860493951228584041221620465670695746367816267856211226984435810316600692121636765482606034174686753826280588883511536662825114605257585
| 2025-04-16T16:10:44
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -161.620939
|
[
[
-0.33915642,
0.02666361,
0.58979496
],
[
-0.65224011,
-0.1571753,
-0.49093805
],
[
0.11880852,
-0.01840985,
0.22157137
],
[
-0.33310274,
0.04641513,
0.58063161
],
[
-0.66897038,
-0.14610096,
-0.52776685
],
[
0.04716794,
-0.01174552,
0.2385782
],
[
-0.30831853,
0.03728517,
0.57600363
],
[
-0.68274524,
-0.13408766,
-0.51049547
],
[
0.10856054,
-0.05772766,
0.25684706
],
[
-0.29927165,
0.05668036,
0.58399032
],
[
-7.60503021,
-6.30922086,
-0.94389642
],
[
0.58833508,
0.02874853,
-0.26266695
],
[
0.02695991,
-0.15908082,
0.26169773
],
[
0.14864103,
-0.29067858,
0.07556437
],
[
-0.13198494,
-0.30336006,
0.15289523
],
[
-0.03097492,
0.75122442,
0.32509626
],
[
0.18421737,
-0.31260633,
0.06725665
],
[
-0.15657693,
-0.30833531,
0.07992291
],
[
0.12702356,
-0.18073722,
0.23781125
],
[
0.1141143,
-0.27120803,
0.05900377
],
[
-0.16120137,
-0.3155527,
0.12519967
],
[
0.14768977,
-0.15798616,
0.35791403
],
[
0.28088237,
-0.30262054,
0.10058277
],
[
-0.18487662,
-0.34711165,
0.09938243
],
[
0.28155969,
0.16839951,
-0.22802566
],
[
-0.23157007,
0.51682986,
-0.34499951
],
[
0.18247407,
0.49557374,
0.43455249
],
[
0.06861758,
0.20918673,
0.03710515
],
[
0.34913263,
-0.03225657,
-0.54765286
],
[
0.17595122,
-0.04853956,
-0.18080538
],
[
0.46622215,
0.60334068,
-0.37171538
],
[
-0.20797191,
0.48249309,
-0.36769537
],
[
-0.71550539,
0.88085166,
-0.30243297
],
[
0.15350845,
0.11480059,
0.04325885
],
[
0.33814354,
-0.1075536,
-0.46885237
],
[
0.0423872,
-0.09013515,
-0.03688531
],
[
0.30386753,
0.11397729,
-0.23130385
],
[
-0.16565556,
0.52238511,
-0.39475165
],
[
0.17434427,
0.4225233,
0.38874728
],
[
0.15680751,
0.14297753,
-0.00445897
],
[
0.35119113,
-0.08450689,
-0.53408132
],
[
0.07687189,
-0.29095903,
-0.21723981
],
[
0.23613989,
0.20128082,
-0.22846863
],
[
-0.181026,
0.51190358,
-0.35146814
],
[
0.50623998,
0.55536686,
0.42155634
],
[
0.3101939,
-0.77845501,
-1.30279484
],
[
0.35100332,
-0.10988777,
-0.53713213
],
[
-0.00788078,
-0.27229705,
-0.21268543
],
[
1.02379732,
4.1021425,
-0.12625815
],
[
5.62131354,
0.11506104,
1.009983
],
[
-0.03262396,
0.51891599,
1.35284521
],
[
1.21132886,
-0.0243691,
0.50908033
],
[
-1.17681234,
-0.00232217,
0.53859856
]
] | null | null | null | null | null | 8.677847
| null | 9.926414
| 0.927324
| null |
CO_3604890395916558183686574
|
3604890395916558183686574407571089696034381587931766857212297196603782130919517311454174298617491321500023843942161514648301113125794140595306146279166514
|
9372764930610997516886700644341819046473539621135823811852893637265504409444850134124901471864045560763441784766273063740888778471775539832971406743742336
|
[
[
12.47563036,
0,
0
],
[
6.23781518,
13.26294132,
4.48231403
],
[
0,
0,
35.36822112
]
] |
[
[
6.23781512,
4.4209804,
16.59928231
],
[
0,
0,
20.99988129
],
[
3.11890765,
2.21049026,
18.799582
],
[
9.35672271,
11.05245106,
18.84043933
],
[
3.11890759,
6.63147066,
23.24103831
],
[
6.23781524,
8.84196092,
21.04073902
],
[
12.4756303,
4.4209804,
16.59928231
],
[
6.23781518,
0,
20.99988129
],
[
9.35672283,
2.21049026,
18.799582
],
[
15.59453789,
11.05245106,
18.84043933
],
[
9.35672277,
6.63147066,
23.24103831
],
[
12.47563042,
8.84196092,
21.04073902
],
[
6.23781512,
4.4209804,
21.02030995
],
[
0,
0,
16.57885365
],
[
3.11890765,
2.21049026,
14.37855436
],
[
9.35672271,
11.05245106,
23.26146697
],
[
3.11890759,
6.63147066,
18.82001067
],
[
6.23781524,
8.84196092,
16.61971138
],
[
12.4756303,
4.4209804,
21.02030995
],
[
6.23781518,
0,
16.57885365
],
[
9.35672283,
2.21049026,
14.37855436
],
[
15.59453789,
11.05245106,
23.26146697
],
[
9.35672277,
6.63147066,
18.82001067
],
[
12.47563042,
8.84196092,
16.61971138
],
[
7.79726897,
4.41309544,
18.80187493
],
[
4.67836145,
6.62358571,
16.60157529
],
[
4.67836132,
2.20260518,
21.00217422
],
[
1.55945373,
0.00788495,
18.79728903
],
[
4.67836139,
2.21837522,
16.59698939
],
[
7.79726904,
4.42886548,
23.23874538
],
[
10.91617657,
11.0445661,
21.04303194
],
[
7.79726904,
13.25505637,
18.8427323
],
[
7.79726891,
8.83407584,
23.24333123
],
[
4.67836132,
6.63935561,
21.03844604
],
[
7.79726898,
8.84984588,
18.8381464
],
[
10.91617663,
11.06033614,
25.47990239
],
[
14.03508415,
4.41309544,
18.80187493
],
[
10.91617663,
6.62358571,
16.60157529
],
[
10.9161765,
2.20260518,
21.00217422
],
[
7.79726891,
0.00788495,
18.79728903
],
[
10.91617657,
2.21837522,
16.59698939
],
[
14.03508422,
4.42886548,
23.23874538
],
[
17.15399174,
11.0445661,
21.04303194
],
[
14.03508422,
13.25505637,
18.8427323
],
[
14.03508409,
8.83407584,
23.24333123
],
[
10.9161765,
6.63935561,
21.03844604
],
[
14.03508415,
8.84984588,
18.8381464
],
[
17.15399181,
11.06033614,
25.47990239
],
[
10.62140649,
8.32913617,
23.39444145
],
[
10.70203112,
7.26224793,
23.40664483
],
[
10.00332059,
8.64945052,
24.20701056
],
[
11.59496301,
8.76158445,
23.49482175
],
[
10.04262831,
8.74603869,
22.16659452
]
] |
[
true,
true,
true
] |
CH3As24Cd12OSn12
|
As24CCd12H3OSn12
|
A24B12C12D3EF
|
[
"As",
"C",
"Cd",
"H",
"O",
"Sn"
] |
[
0.4528301886792453,
0.018867924528301886,
0.22641509433962265,
0.05660377358490566,
0.018867924528301886,
0.22641509433962265
] |
[
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
6,
1,
1,
1,
8
] | 53
| 6
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0182__config_3149"
] |
[
"materials_project_id:mp-1226725",
"frame:frame0",
"system:random1126879",
"file:182.extxyz"
] |
data/MD/2306/MD_9201257715168050661252306.json
|
data/MD/5902/MD_1872203204539398402015902.json
| null |
{"ads_id": 13, "ads_symbols": "*OCH3", "adsorption_site": [[10.04, 8.75, 22.17]], "anomaly": 0, "bulk_id": 8502, "bulk_mpid": "mp-1226725", "bulk_symbols": "CdSnAs2", "class": 1, "frame_number": "0", "miller_index": [1, 1, 1], "shift": 0.125, "system_id": "random1126879", "top": true, "hash": "1872203204539398402015902695709438090224059334923175326250320940876965352065797713247813141977430358183793082701527564395630303178538523243251715308883564", "id": "MD_1872203204539398402015902"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -170.29878603999998, "hash": "9201257715168050661252306895471641497190562389371781826753818422140975264513467705352426040806680861321221510340485755294954611262522404008035142610173159", "id": "MD_9201257715168050661252306"}
|
PO_1000082324719748663466037
|
10000823247197486634660370955653330983166883856743295856562013698820798273941701155904576157304277733395824154102818610083520351163119905585475583167274238
| 2025-04-16T18:27:25
|
DS_wmgdq06mzdys_0
| 1
|
VASP
|
DFT-rPBE
| -370.821918
|
[
[
-0.16256075,
0.16673428,
0.06900004
],
[
0.01910991,
0.11287852,
-0.39239813
],
[
0.0213351,
0.30507816,
0.19765968
],
[
0.01398027,
-0.01374615,
-0.27046516
],
[
-0.02294986,
-0.42667415,
0.54489662
],
[
0.02788089,
0.18841711,
0.00768927
],
[
-0.11188212,
-0.05672731,
-0.46519823
],
[
0.0230847,
0.07627777,
-0.52250112
],
[
0.07361707,
0.14207533,
0.00985539
],
[
0.00149364,
0.03931146,
-0.1405128
],
[
-0.01427456,
0.32453476,
0.32293103
],
[
0.02995672,
0.00435117,
0.25564546
],
[
0.18517402,
0.17995001,
0.10930971
],
[
0.01560628,
0.1129557,
-0.37068557
],
[
-0.00619668,
-0.18962554,
0.04563441
],
[
0.01341298,
-0.01885243,
-0.3033043
],
[
-0.02405909,
-0.42602593,
0.54482203
],
[
-0.1414126,
-0.18790626,
0.36403184
],
[
0.15267995,
-0.06308096,
-0.44982954
],
[
0.02600309,
0.07940376,
-0.52338026
],
[
-0.06801142,
0.1498291,
0.02850628
],
[
0.00050761,
0.01802997,
-0.18574211
],
[
-0.01001023,
0.31889265,
0.31811389
],
[
-0.01916101,
-0.05462994,
0.29639145
],
[
0.00334172,
0.32795583,
0.06173036
],
[
0.01201293,
0.12166527,
-0.36208134
],
[
0.00543641,
-0.06447565,
0.07688353
],
[
0.00990393,
-0.01792973,
-0.27268648
],
[
-0.02321231,
-0.4277013,
0.54574287
],
[
0.06739409,
-0.21849693,
0.30007069
],
[
0.00164849,
-0.07375483,
-0.30660987
],
[
0.01619705,
0.07744267,
-0.52974556
],
[
0.00686559,
0.0358606,
0.04935017
],
[
0.01697632,
0.00719851,
-0.18283964
],
[
-0.01132135,
0.32631612,
0.32347621
],
[
-0.02252311,
-0.20380477,
0.22712401
],
[
0.00966872,
-0.13294541,
-0.01985269
],
[
0.00970589,
0.07440898,
-0.1024824
],
[
0.05283264,
-0.12389057,
-0.07921382
],
[
0.05879742,
0.01078052,
0.10669099
],
[
-0.01777818,
-0.12056961,
0.37163715
],
[
-0.00652224,
-0.07050831,
0.04243859
],
[
-0.01613121,
-0.10590332,
0.01746351
],
[
0.0057982,
0.07219064,
-0.10471
],
[
0.09904099,
0.03402794,
-0.01837566
],
[
-0.06356883,
0.00806196,
0.08218734
],
[
-0.01881836,
-0.12158499,
0.36937791
],
[
-0.01808303,
-0.02377895,
-0.02409834
],
[
0.00144752,
-0.08321588,
-0.03704312
],
[
0.00575411,
0.0704705,
-0.10047648
],
[
-0.04900415,
0.02023678,
-0.00676151
],
[
0.00451703,
0.05839558,
-0.01340996
],
[
-0.01543119,
-0.13126897,
0.35554983
],
[
0.01543143,
0.01063635,
-0.04299962
],
[
0.00250155,
-0.3456162,
0.11337376
],
[
0.01964266,
0.36858674,
-0.27928121
],
[
0.28616834,
-0.05117046,
-0.01457789
],
[
-0.472013,
-0.08907019,
-0.03632124
]
] | null | null | null | null | null | -1.588743
| null | 0.69376
| 0.290935
| null |
CO_5973709065536395331946820
|
5973709065536395331946820670250402850820251139887111647242568411401774703502411200954914607505776749620338431671109574170598063865805989122371064693941790
|
12218638285262019887089307067513846795925551135699539209366450652937872161912948970596517675819520789896169561681814494464732568356277451282624418518578624
|
[
[
9.9195893,
0,
0.43466059
],
[
1.59672243,
10.72562412,
1.36282484
],
[
0,
0,
37.80236203
]
] |
[
[
2.34542463,
8.75280087,
22.07871054
],
[
2.56053319,
2.79412076,
17.16961884
],
[
3.87738705,
4.82234829,
25.47648201
],
[
0.88571528,
5.54803125,
17.5890469
],
[
2.69754628,
10.31497537,
14.04278005
],
[
2.38041403,
0.78108725,
21.28020062
],
[
2.41078106,
5.88085348,
20.58717991
],
[
4.22261206,
10.6477976,
17.04091307
],
[
0.5652518,
1.04866851,
24.11061328
],
[
4.12688849,
8.41997864,
19.22546438
],
[
1.03546731,
2.46129853,
14.17148582
],
[
2.3150575,
3.65303463,
22.77173124
],
[
5.65195437,
8.75280087,
22.2235974
],
[
5.86706292,
2.79412076,
17.3145057
],
[
7.17954276,
4.33616487,
25.61529067
],
[
4.19224501,
5.54803125,
17.73393376
],
[
6.00407601,
10.31497537,
14.18766691
],
[
5.68694376,
0.78108725,
21.42508748
],
[
5.71731079,
5.88085348,
20.73206678
],
[
7.52914189,
10.6477976,
17.18579993
],
[
3.92740872,
1.08944047,
24.2992805
],
[
7.43341832,
8.41997864,
19.37035125
],
[
4.34199704,
2.46129853,
14.31637268
],
[
5.62158734,
3.65303463,
22.91661811
],
[
8.9584841,
8.75280087,
22.36848426
],
[
9.17359265,
2.79412076,
17.45939256
],
[
10.45505168,
4.40127509,
25.75603354
],
[
7.49877475,
5.54803125,
17.87882062
],
[
9.31060575,
10.31497537,
14.33255377
],
[
8.9934735,
0.78108725,
21.56997435
],
[
9.02384063,
5.88085348,
20.87695364
],
[
10.83567163,
10.6477976,
17.33068679
],
[
7.22610274,
0.85604488,
24.3280115
],
[
10.73994805,
8.41997864,
19.51523811
],
[
7.64852687,
2.46129853,
14.46125954
],
[
8.92811707,
3.65303463,
23.06150497
],
[
0.78399902,
3.18563199,
19.91035889
],
[
2.59583002,
7.95257611,
16.36409205
],
[
3.88156738,
8.87786433,
25.31329867
],
[
0.85041836,
0.38957601,
18.3945737
],
[
2.66224936,
5.15652012,
14.84830685
],
[
3.95827451,
6.34301408,
23.13577723
],
[
4.09052885,
3.18563199,
20.05524576
],
[
5.90235985,
7.95257611,
16.50897891
],
[
7.18910484,
8.95768153,
25.04046826
],
[
4.15694809,
0.38957601,
18.53946056
],
[
5.96877909,
5.15652012,
14.99319371
],
[
7.26314365,
6.3495151,
23.42641582
],
[
7.39705859,
3.18563199,
20.20013262
],
[
9.20888959,
7.95257611,
16.65386577
],
[
10.5244261,
8.92849989,
25.20577833
],
[
7.46347783,
0.38957601,
18.68434742
],
[
9.27530893,
5.15652012,
15.13808058
],
[
10.5412453,
6.35966637,
23.55530384
],
[
3.75508855,
8.11020739,
27.26132045
],
[
2.23715689,
0.07638865,
24.71275688
],
[
2.60846619,
7.62040653,
26.49714628
],
[
4.94226086,
7.53914277,
26.6134888
]
] |
[
true,
true,
true
] |
NO3Sc36Zr18
|
NO3Sc36Zr18
|
A36B18C3D
|
[
"N",
"O",
"Sc",
"Zr"
] |
[
0.017241379310344827,
0.05172413793103448,
0.6206896551724138,
0.3103448275862069
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
7,
8,
8,
8
] | 58
| 4
| 3
|
[
1,
1,
1
] |
[
"OC20_S2EF_val_ood_cat__file_0107__config_351"
] |
[
"file:107.extxyz",
"system:random2277903",
"materials_project_id:mp-1077791",
"frame:frame54"
] |
data/MD/7134/MD_8059864805048915528697134.json
|
data/MD/7979/MD_9752734668457617867577979.json
| null |
{"ads_id": 78, "ads_symbols": "*NO3", "adsorption_site": [[3.78, 8.23, 27.25]], "anomaly": 1, "bulk_id": 2180, "bulk_mpid": "mp-1077791", "bulk_symbols": "Zr2Sc4", "class": 0, "frame_number": "54", "miller_index": [2, 0, 1], "shift": 0.167, "system_id": "random2277903", "top": true, "hash": "9752734668457617867577979034201720906352284366509428186365273899258017020338698540720543151640571008705817474659625540771800203362921275817626249259858742", "id": "MD_9752734668457617867577979"}
|
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -369.233174995, "hash": "8059864805048915528697134427173440168703210550944474853695023678455278796461325085672170645871073050853184882143664209393340787077639983920954582776558172", "id": "MD_8059864805048915528697134"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. OC20 S2EF val ood cat. ColabFit, 2024. https://doi.org/10.60732/4221d2fa
Cite this dataset
Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. OC20 S2EF val ood cat. ColabFit, 2024. https://doi.org/10.60732/4221d2faThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_wmgdq06mzdys_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
OC20 S2EF val ood cat
Description
OC20_S2EF_val_ood_cat is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset featuring unseen catalyst composition. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
Dataset authors
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Thibaut Lavril, Muhammed Shuaibi, Morgane Riviere, Kevin Tran, Javier Heras-Domingo, Caleb Ho, Weihua Hu, Aini Palizhati, Anuroop Sriram, Brandon Wood, Junwoong Yoon, Devi Parikh, C. Lawrence Zitnick, Zachary Ulissi
Publication
https://doi.org/10.1021/acscatal.0c04525
Original data link
https://fair-chem.github.io/catalysts/datasets/oc20.html
License
CC-BY-4.0
Number of unique molecular configurations
999809
Number of atoms
74059718
Elements included
Ag, Al, As, Au, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe, Ga, Ge, H, Hf, Hg, In, Ir, K, Mn, Mo, N, Na, Nb, Ni, O, Os, P, Pb, Pd, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Tc, Te, Ti, Tl, V, W, Y, Zn, Zr
Properties included
energy, adsorption energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 197
Size of the auto-converted Parquet files (First 5GB per split):
3.56 GB
Number of rows (First 5GB per split):
800,001
Estimated number of rows:
799,963