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_1000241587455980598950454
|
10002415874559805989504549436039466082248182421683060547694796273198142678241777815995322923024043649287454846609078476741277907604081958203494575785921581
| 2025-04-16T16:54:34
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -522.01643
|
[
[
-1.99380323,
2.18820701,
0.73337552
],
[
3.45380379,
0.75710518,
-2.56991094
],
[
-0.3845892,
-0.65686281,
0.68595301
],
[
-3.76303041,
0.71488358,
1.48526848
],
[
-1.69639537,
1.43022986,
0.90888824
],
[
1.92339158,
-0.32878542,
1.92151527
],
[
1.80949946,
1.18488742,
-0.74226724
],
[
-2.37446525,
-1.79037706,
0.60340723
],
[
0.76214977,
-0.04572024,
-2.19546133
],
[
-0.78388954,
1.97523584,
2.59828994
],
[
1.48193508,
-1.38061053,
-0.91179028
],
[
-3.61036664,
-1.62505871,
2.30675823
],
[
0.84903536,
-1.69342817,
-0.48548555
],
[
0.19625353,
1.88678932,
-1.21250667
],
[
-1.4626056,
0.97754537,
0.81430495
],
[
-1.68926273,
-5.67536784,
-1.56266821
],
[
1.39138377,
-0.36848462,
1.34976974
],
[
-1.77203109,
0.35399201,
-1.54030571
],
[
1.64108425,
-0.44468832,
-0.10014375
],
[
-2.28907003,
-1.71942962,
1.6826707
],
[
3.4447118,
0.00014656,
1.58111889
],
[
-1.65762555,
3.2313049,
-1.52112557
],
[
0.89929452,
-3.01992704,
-0.40808794
],
[
-2.81564668,
1.78100122,
-3.75042631
],
[
4.45206095,
4.32771998,
2.92499924
],
[
3.21500794,
-0.96729526,
0.10980633
],
[
2.01101226,
0.50874558,
-1.37727834
],
[
1.93521547,
4.21266006,
0.86445977
],
[
-0.63552838,
1.09787857,
-0.12181936
],
[
-0.08292412,
3.39878259,
-0.88151338
],
[
-0.89693485,
1.68743922,
-3.2624239
],
[
1.8142738,
-1.99048731,
-3.24672216
],
[
-2.26202368,
-4.96463621,
0.7069441
],
[
-2.30517823,
-0.27182322,
2.45043195
],
[
-2.50325547,
-2.56537274,
-1.7556758
],
[
0.93088225,
0.64881443,
1.97372364
],
[
-1.71113599,
1.35424226,
0.85102734
],
[
1.94380958,
0.50724773,
-1.46288595
],
[
-0.8717157,
-0.20655912,
-0.63655288
],
[
-1.49315574,
-1.31339804,
0.58140057
],
[
-0.81066593,
-0.76820066,
1.26058958
],
[
0.17264993,
0.58351766,
0.36437341
],
[
-0.95691875,
3.94198305,
-2.94994821
],
[
1.27300467,
1.06408288,
-3.76159175
],
[
-0.82473138,
-0.13443279,
2.61098361
],
[
0.16652061,
-1.5687973,
3.30844313
],
[
1.71748606,
1.0524763,
0.17660823
],
[
2.46999714,
1.78763508,
2.84789711
],
[
0.23193285,
-2.33923208,
-4.60722882
],
[
-1.22775965,
0.42532603,
-0.83121496
],
[
3.16187785,
1.20473787,
-1.64004972
],
[
-0.89121969,
-5.24131206,
0.48103239
],
[
1.54297238,
1.44112983,
0.88804633
],
[
0.57326523,
1.30373066,
-1.62987781
],
[
0.58978971,
2.50524614,
2.97408509
],
[
0.44645954,
-3.75087798,
0.7485123
],
[
2.0137368,
1.03210397,
-1.53312742
],
[
0.33879174,
-1.895119,
3.27385296
],
[
1.6054598,
-2.76914245,
3.16473806
],
[
-6.69286208,
-1.07133374,
-2.53511168
]
] |
[
[
4.830601037598622e-22,
-4.270100799136223e-24,
6.145254718317518e-23
],
[
-4.270099092792132e-24,
-1.3521333211193298e-22,
4.740876670093888e-24
],
[
6.14525430531345e-23,
4.740872761486201e-24,
3.0652638549295296e-22
]
] | null | null | null | null | null | null | 7.236639
| 3.280962
| null |
CO_3866975372554947268094819
|
3866975372554947268094819293838397308305685375378876538848747838404281941730743937921720392060214243463484371567501793855701810250121102707594550691393576
|
7269017710777076911654822520525753469256905843118892503382249720940909979878808760324643036468305738115940144739806371037694357999848547771016070072497855
|
[
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] |
[
[
11.18350457,
8.85113585,
10.23600549
],
[
10.26399412,
6.296779089999999,
9.0539178
],
[
9.69273428,
5.701213839999999,
7.84136628
],
[
9.56841906,
6.96816519,
9.985169469999999
],
[
8.318253,
5.49881184,
7.650379099999999
],
[
7.585203310000001,
5.7472141400000005,
6.347277930000001
],
[
10.48175579,
6.08245873,
6.73745462
],
[
9.879342600000001,
6.40398857,
5.52118979
],
[
8.417753150000001,
6.26536037,
5.3790024700000005
],
[
6.75281157,
9.32888158,
4.27696115
],
[
6.77667702,
7.92898649,
4.61321078
],
[
8.00986824,
7.27525438,
4.34324381
],
[
7.87434118,
10.09107301,
3.88639125
],
[
5.52527676,
8.77663777,
6.36725684
],
[
7.47097793,
11.833585079999999,
5.54004109
],
[
5.99663508,
9.94165083,
5.45172456
],
[
8.17252832,
11.39405365,
4.42005593
],
[
10.325643939999999,
11.90551973,
5.826051639999999
],
[
9.44945238,
12.49836328,
6.825512239999999
],
[
8.08694692,
12.52087706,
6.6722399
],
[
9.61596806,
11.3953975,
4.6188439
],
[
11.39606186,
9.590869940000001,
4.79696837
],
[
12.069955460000001,
10.25566225,
5.9514439800000005
],
[
11.551723039999999,
11.34986895,
6.553626479999999
],
[
10.220858999999999,
10.12195079,
4.09041063
],
[
9.0971522,
8.00407277,
3.93293759
],
[
10.2007191,
7.45790782,
4.66098673
],
[
6.258057340000001,
11.09533475,
6.00140732
],
[
6.0312277,
7.5288205999999995,
5.80830653
],
[
6.34973001,
6.41198248,
6.65268497
],
[
5.38172587,
9.063321010000001,
7.748638420000001
],
[
11.90428468,
8.28184053,
9.183732860000001
],
[
9.95456097,
8.34348967,
10.514759080000001
],
[
11.602481809999999,
7.04735425,
8.56441317
],
[
11.66688716,
6.93986495,
7.17717475
],
[
12.31587236,
9.29056307,
8.20675782
],
[
12.539072670000001,
9.12884292,
6.80928829
],
[
11.95210874,
7.9416095,
6.29113084
],
[
8.64019441,
10.34410305,
10.72611464
],
[
9.85512865,
11.05454988,
10.229979329999999
],
[
8.6957856,
8.97970158,
10.801294930000001
],
[
11.05364956,
10.29029856,
9.98681932
],
[
11.8341097,
10.49692744,
8.83476791
],
[
9.273936560000001,
11.99513591,
9.3542483
],
[
10.07583642,
12.2530781,
8.11164333
],
[
11.35275895,
11.585796649999999,
7.90543826
],
[
6.313564550000001,
8.60855877,
9.81654137
],
[
6.23381109,
10.04060001,
9.55423613
],
[
7.46466566,
8.13654221,
10.61891689
],
[
7.3733743,
10.80855376,
10.091906349999999
],
[
7.7333127500000005,
11.87480685,
9.24286549
],
[
5.62733405,
10.46275574,
8.3152916
],
[
6.10133927,
11.35789176,
7.41598412
],
[
7.2271754900000005,
12.09926856,
7.93451251
],
[
7.45872773,
6.13888564,
8.67791656
],
[
6.37005912,
6.8838627,
8.02462611
],
[
7.995699419999999,
6.81208445,
9.95411659
],
[
5.841940009999999,
8.05277675,
8.539843580000001
],
[
11.30654224,
8.24280224,
4.95138498
],
[
9.22034032,
9.35515661,
3.74018071
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__4948",
"BB_training__2551",
"RR_validation__1747",
"CA-9_training__118"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1000666817649756307236512
|
10006668176497563072365120300480612750662108201146575707281143762737375347092780284907426894974340365746398160147447645276360238298839828707003007023290531
| 2025-04-16T16:26:23
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -390.506132
|
[
[
-0.86235647,
1.47728023,
-0.7144057
],
[
-1.62071607,
2.68163857,
0.87353
],
[
-0.70984807,
-1.01920633,
4.80327702
],
[
-0.61166135,
3.4345021,
-0.38240887
],
[
1.59811953,
2.64873032,
-2.1996754
],
[
1.42215901,
-1.99307432,
0.33006478
],
[
-0.78131178,
2.77437044,
0.21989503
],
[
-2.20221197,
-1.91688551,
-2.85621044
],
[
-0.53308411,
-0.39728598,
-0.0122083
],
[
-0.20828092,
-2.09761479,
0.33206088
],
[
1.30452495,
1.42816665,
-2.01512255
],
[
0.97950035,
-2.42647387,
1.41119041
],
[
-1.70149852,
0.10114871,
2.32098363
],
[
-0.29584009,
0.37819045,
1.32110296
],
[
1.04116362,
0.81843191,
-0.86371043
],
[
-1.68719821,
1.11668489,
-3.96254383
],
[
1.63592629,
2.50864123,
3.23687622
],
[
-0.25336593,
-2.74573731,
-0.89314379
],
[
-3.35134356,
-1.60837094,
0.69498804
],
[
2.60005456,
0.15651479,
1.11100208
],
[
1.1524682,
-1.76332995,
0.70116192
],
[
-0.14425823,
1.54522271,
0.90596187
],
[
3.32395089,
-2.26917554,
-0.88151395
],
[
-0.10874633,
-2.3917347,
0.68108406
],
[
0.10692997,
-1.96005081,
-3.02940688
],
[
0.79989885,
-0.34389906,
2.06694293
],
[
-0.34292276,
-0.90313668,
-1.41224647
],
[
-0.08605925,
0.38205265,
0.76897349
],
[
-0.21016058,
-1.46676,
3.62806964
],
[
-6.64930966,
-0.65436611,
-0.2766411
],
[
-0.28670698,
3.8705662,
-4.30719651
],
[
2.38843755,
2.79108537,
-1.99876879
],
[
0.41669086,
0.84259186,
1.13829138
],
[
-1.1686777,
-0.18342405,
-0.28146126
],
[
2.57255618,
1.39710418,
2.52898404
],
[
1.27483862,
-0.03292957,
-2.24323057
],
[
0.56716864,
2.22569325,
-3.3622205
],
[
2.94367008,
1.34212394,
0.0393835
],
[
-0.5068531,
-3.66095971,
-0.20416986
],
[
0.16786323,
0.36533176,
-2.65745165
],
[
1.02715901,
0.22759184,
4.49033137
],
[
-0.996845,
-3.42142065,
2.56724799
],
[
2.0460972,
-1.74805569,
-2.21370504
],
[
1.63371823,
0.55491611,
-0.06436843
],
[
-5.6501858,
-3.1183418,
-1.43895626
],
[
1.93113032,
2.06912857,
1.7442726
],
[
-1.78997348,
1.40170756,
-4.12473364
],
[
-1.71708902,
-0.32750065,
4.2923055
],
[
1.33258569,
2.0231758,
-1.83115507
],
[
0.21013473,
-2.11228348,
2.01889883
]
] |
[
[
-1.3664310166968542e-15,
-8.724403652237668e-21,
3.7948060576995655e-18
],
[
-8.724433175002979e-21,
-1.629706055805733e-15,
-8.274598577400235e-18
],
[
3.794845368680561e-18,
-8.27457494513671e-18,
-1.8141713245725776e-15
]
] | null | null | null | null | null | null | 6.687155
| 3.231215
| null |
CO_6922286757669872413489649
|
6922286757669872413489649016589372329958914588495749181696327802286645721034948486256228312397291762306580366853845139539092871823106339686246233189737883
|
3995059845833346981191198887890631314889472849940826455217108088143467862602046707447184337338996055165654443255498990593691690417248900346017176415131995
|
[
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] |
[
[
1.5686370357624053,
4.272551720271569,
5.054145581614021
],
[
5.476782063830042,
4.727859472410347,
5.510007120359511
],
[
5.5661471982790145,
3.467053209103585,
6.1984566423009255
],
[
3.895117479789822,
1.5702526400576993,
0.012152151310800599
],
[
3.1828702387473684,
5.778992459223978,
5.337240300553412
],
[
5.318983783204245,
5.391690885613435,
2.0041799116684555
],
[
0.4817223473985252,
6.076851044762123,
4.229229671864822
],
[
1.5419772991419192,
1.0295135957322414,
0.1824437671540902
],
[
0.319618075379229,
2.128749422455339,
1.8272623042161178
],
[
6.0472264508318325,
1.028936396394799,
3.6818150412211343
],
[
3.3754066550948103,
3.8615218475653514,
0.48582026758827535
],
[
1.8902904452789742,
2.9073660278106903,
4.915913231947192
],
[
4.834301550554321,
0.807568964401419,
2.948616741859727
],
[
3.724093901423966,
4.953422566450532,
3.5625390733274562
],
[
5.168359994048559,
3.9709616993045405,
2.343316651983054
],
[
5.043815217678818,
0.9653938046303562,
5.774077170394453
],
[
4.203220016146793,
2.6513771461246276,
4.076402631459998
],
[
1.9290353677653762,
0.34762970838705115,
2.4327345909510663
],
[
0.039450136593482996,
3.7571115161241684,
3.3777104174487236
],
[
3.7575958827255156,
1.3573511759714938,
3.730131113205103
],
[
4.052695982846505,
0.48360449178694614,
4.807089789575674
],
[
3.914858817416923,
3.6545780423257574,
3.1088382401161203
],
[
2.848176756400793,
2.013513661111412,
1.6790374388360232
],
[
0.9322107903162846,
0.8855233506793873,
1.5020740758588444
],
[
4.680294307120851,
3.5005630575861595,
1.0706347215754344
],
[
5.818886053077477,
6.134538125158383,
6.174886567950025
],
[
5.755465559962542,
2.4584230768709303,
4.092726025087702
],
[
3.06218447201401,
6.097834452929452,
1.5160969169424934
],
[
2.451582972063106,
5.2242874692680425,
4.18082592801551
],
[
0.574006520695014,
3.0810709302822104,
0.6915432751451334
],
[
2.4193301732334307,
3.2685410079244495,
1.387239855434433
],
[
1.1432350191350285,
4.382851612240411,
2.6569315647406224
],
[
1.1927723923013185,
4.170936377967499,
1.1764435231156212
],
[
3.416663977575908,
2.828808008467036,
5.4673359081046
],
[
5.8413567360832195,
2.184128020189071,
5.443375936262101
],
[
1.0140425639655102,
2.229470549495382,
5.92995554416291
],
[
0.17457123644599318,
4.598146272794422,
4.570054835102281
],
[
5.232447687051862,
1.4036735784088314,
1.7786483492898184
],
[
5.955389007542667,
0.19060713181031938,
1.2927055424898979
],
[
2.849110118757599,
0.9774634449465665,
0.726983541038898
],
[
0.8846047156854601,
6.27261426407878,
5.629424697511639
],
[
2.940297481144307,
5.2772655068525305,
0.3006265115725344
],
[
1.4914090735115615,
5.063065643209959,
0.0715284098793
],
[
1.7576249129054353,
2.5309788776546474,
3.4529632137627067
],
[
2.627107396162088,
1.5154426821684546,
2.9931976651053707
],
[
4.23190980015897,
2.153534189556499,
1.2251564157104908
],
[
4.171239862342721,
5.870167800558079,
2.5645290690415172
],
[
2.4824648673960894,
3.6365697502722916,
2.674552413862969
],
[
1.437367330115046,
5.662226562639411,
3.304679942430682
],
[
4.42517427690719,
5.384250923986816,
4.686071209616234
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__841",
"CA-9_validation__5179"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1000792620847143679805469
|
10007926208471436798054692113993557948478921411750691772225005022369639108924908826430087567940529257059473374896740083285515552467686982352006384922406453
| 2025-04-16T21:57:13
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -616.430554
|
[
[
3.39126812,
-0.24774231,
-0.00542178
],
[
0.6816559,
1.3712483,
-0.48878318
],
[
-2.93201407,
-1.23154107,
-0.04959654
],
[
-1.0601149,
-1.60761283,
-0.61221035
],
[
-1.97202513,
-2.10493162,
0.28384341
],
[
-2.86682942,
-1.62417199,
0.32149682
],
[
-0.23794167,
1.2562286,
-1.1568297
],
[
-0.62563114,
-1.44162036,
-0.08590855
],
[
2.60408304,
-4.66249298,
-2.15350538
],
[
-2.57242781,
-0.86196014,
1.89949456
],
[
-0.78151534,
4.03006154,
-1.23283701
],
[
0.08469468,
4.43311462,
-0.39287241
],
[
-0.05265917,
1.92539763,
1.38172328
],
[
2.67196087,
2.16452394,
-2.70343832
],
[
1.44106206,
1.44704897,
-0.86524316
],
[
3.24979088,
1.37326481,
1.10798419
],
[
-0.97830821,
-3.29477563,
0.42077613
],
[
2.36288381,
0.009352,
-1.1599206
],
[
-4.50538251,
4.14689661,
0.6652
],
[
-1.76549922,
3.5213726,
1.13075052
],
[
2.11859834,
-2.83999788,
-0.9196682
],
[
-0.48333586,
3.59343469,
0.8020692
],
[
0.68226399,
-1.86910113,
1.84644455
],
[
1.61556179,
-1.52379307,
0.4361264
],
[
1.93566756,
-3.47084934,
-1.31446276
],
[
-1.29772747,
1.6518826,
-0.26191068
],
[
-0.8544527,
1.05375893,
0.76167015
],
[
3.54247719,
-0.0935439,
-0.22499643
],
[
-2.62893695,
-1.96896518,
-0.97044076
],
[
1.68288218,
-0.2990531,
-0.11068813
],
[
-2.24837722,
1.47297575,
1.28984718
],
[
-0.31299391,
-0.02670488,
-0.69848822
],
[
1.54816023,
-0.57829804,
1.2702452
],
[
-3.09425283,
2.81693067,
-0.44977252
],
[
1.06387772,
4.42964758,
0.14345659
],
[
4.91367674,
-2.00126492,
0.57488118
],
[
-0.66256354,
-0.51836382,
-1.15109828
],
[
-2.11336113,
-2.66154618,
0.06022312
],
[
0.03703146,
-2.38635085,
1.19653987
],
[
1.58163199,
0.78868123,
-0.84929465
],
[
2.35213424,
-2.53991309,
1.35408173
],
[
-3.4039145,
0.1932409,
-1.09735325
],
[
-2.86858045,
0.55261856,
1.55028424
],
[
2.25309472,
0.40108611,
-1.03354588
],
[
0.65061753,
0.02182385,
1.06116696
],
[
-0.77886057,
-0.57021323,
0.80507787
],
[
3.53749166,
1.94130199,
-0.75417729
],
[
0.58521857,
-2.2376302,
0.40320322
],
[
-2.36026823,
3.90394399,
1.40380937
],
[
-0.03116991,
6.27929137,
-0.132943
],
[
-0.99580042,
-2.038529,
0.22350803
],
[
1.86362506,
0.1436514,
-1.79272406
],
[
-2.33968332,
-0.15664474,
0.11614583
],
[
-4.25731557,
-2.91368181,
-1.2034293
],
[
-1.46695994,
-1.22961282,
0.03267726
],
[
-1.49251297,
-1.55472719,
1.12574082
],
[
-2.12082813,
1.74778624,
0.48316956
],
[
2.06349428,
-2.95379951,
-1.80902465
],
[
-1.71116226,
-2.51345848,
1.92015082
],
[
-0.38777291,
-3.36169338,
-1.18625969
],
[
8.25467085,
-0.99487504,
-0.40960192
],
[
1.16786538,
-3.0922587,
-0.54725965
],
[
-1.73519213,
2.49985588,
-1.37554795
],
[
2.49124435,
-2.83462418,
0.26411799
],
[
3.91233507,
0.01514514,
1.65911198
],
[
1.50989588,
-2.31954131,
0.84180617
],
[
1.44351078,
2.32801569,
-1.88550858
],
[
-0.45753705,
0.01457983,
-0.5345311
],
[
-2.76143598,
3.4950061,
-0.12844584
],
[
-5.06740703,
2.56339021,
1.65197045
],
[
0.04496469,
3.16911316,
0.53181134
],
[
-1.05664661,
-2.1297739,
0.72711829
]
] |
[
[
2.7938114361565437e-22,
1.696876418861848e-24,
-2.4123597542459848e-24
],
[
1.6968768380915876e-24,
2.0661711228808116e-26,
2.839371945224314e-25
],
[
-2.412366962874223e-24,
2.8393699084012304e-25,
3.8479566226679185e-23
]
] | null | null | null | null | null | null | 8.32449
| 3.261885
| null |
CO_1256739921190438152368841
|
1256739921190438152368841250438626914023611904690432133581827275487848144596515285173378519170702642095884615196991372784617538999507165212623898460298154
|
9796207759563448338788011488317023219886407903097447376162978024132446728238239188186455898107558169071918809598771423503451344796658524588295621736097119
|
[
[
14.62153329,
1e-8,
0
],
[
1e-8,
14.62149288,
0
],
[
0,
0,
14.99720869
]
] |
[
[
1.054431434841364,
0.4079579289392497,
6.98073723144648
],
[
14.165700266297758,
3.6828938035869814,
7.30438809291111
],
[
9.470827845678086,
13.497272910051157,
6.887347963240893
],
[
9.366258584066472,
8.62023989177723,
6.854756329259959
],
[
9.353702485320387,
3.870257265433487,
7.390956630604484
],
[
4.560018766182688,
13.60928333855357,
7.153927246979903
],
[
4.428633173823476,
8.662450822410475,
7.221981430601298
],
[
14.303799335690101,
8.663396108679018,
7.05622298189003
],
[
4.365209199412973,
3.9204996358559976,
7.522743252219077
],
[
13.39346121023539,
7.689631878225173,
6.835845598962304
],
[
13.200413687669537,
2.71932645601514,
7.1069585388883
],
[
8.48464036998416,
12.40360103316499,
6.8696734528555545
],
[
8.360114616330405,
7.671880212707002,
7.095035608007663
],
[
8.32038103497592,
2.8688554890537548,
7.575046467441713
],
[
3.469013027596165,
12.655133986889615,
7.2512537323828745
],
[
13.166804199321959,
12.543235416081657,
6.943334342945707
],
[
3.4974462040751786,
7.7246898249354405,
7.14765901363583
],
[
14.087522443738603,
13.588201784205408,
7.115947715804999
],
[
4.451888427760989,
5.256275653383297,
7.202512654168287
],
[
10.794280133459008,
3.689944285147926,
7.198726008946149
],
[
5.997700765943489,
13.53852949684573,
7.076887785716068
],
[
5.860596399470669,
8.572360641224636,
7.104118067562414
],
[
5.886542599522374,
3.890463288932804,
7.312423147410951
],
[
0.9490366537942837,
13.56520333663889,
7.015536604518668
],
[
1.1147533071534939,
8.665549114485309,
7.3462677981779345
],
[
4.648943998310604,
0.398462587706418,
7.161053770577304
],
[
1.0771379472387033,
3.733812266300442,
7.206400380576996
],
[
14.123533666107312,
5.1722187444398395,
7.422679926202267
],
[
14.273060919311181,
0.4909284766169046,
7.08830831010559
],
[
9.351986213955303,
10.029558801693453,
6.709154428972225
],
[
9.43248418495402,
5.29602550111828,
7.3475715055293565
],
[
9.404183326637632,
0.4101109494764154,
6.990634939265618
],
[
4.375512559559426,
10.182867051930803,
7.105427173908964
],
[
14.319809476962064,
10.07497301576141,
6.920726200817619
],
[
3.505573433759852,
2.783735295240448,
7.331520742928884
],
[
13.236422435846551,
11.0726799394427,
6.828558155315658
],
[
13.29827312674369,
6.264804243166131,
7.289152278630852
],
[
6.9132820246902185,
11.104840347352505,
6.920428506225122
],
[
6.881608709770192,
6.291596954760797,
7.252092976181166
],
[
6.984172036509736,
1.342962485995172,
7.271045548691068
],
[
1.9728058541109825,
11.16066169463115,
7.053236887667764
],
[
2.014371799346527,
6.209919976269943,
7.431880263817321
],
[
2.177139435646668,
1.2959233855334273,
6.874184613229507
],
[
11.760741549998448,
1.3071870591279793,
6.866739248975356
],
[
10.826301441942782,
10.069800075406107,
6.5559666405849155
],
[
10.856413313384024,
0.3511123494092558,
6.821599150539326
],
[
5.822086352350023,
10.097709138948167,
7.062719022834104
],
[
5.886297836065797,
5.368252895436515,
7.178638297710503
],
[
6.148087174590314,
0.299040238735865,
7.048965832604939
],
[
1.1466895148730325,
10.014898848675388,
7.075068024413623
],
[
1.0122113221284386,
5.244672326711115,
7.380024415329909
],
[
10.865439920314001,
5.254276753478047,
7.3972448102361135
],
[
11.8867737603715,
6.250085370178193,
7.1982526970398935
],
[
11.83769234692099,
11.048902905409408,
6.852999256289839
],
[
2.098860864988406,
2.816189159874813,
7.082517137969947
],
[
13.27233759386525,
1.3754213271998192,
6.865834317403001
],
[
8.397216466886045,
10.980623309390435,
6.798469255520912
],
[
8.356160806581693,
6.309501704875481,
7.423658194125116
],
[
8.49128102428959,
1.4829689837341418,
7.124518020682987
],
[
3.4795001751689583,
11.245437988669426,
7.266449954032191
],
[
3.340310631783672,
6.2061928124267425,
7.217588298259737
],
[
3.613223155724266,
1.4016898560571522,
7.159565447586909
],
[
11.78634020704306,
12.473830990024316,
7.027203683019054
],
[
11.817679852021795,
7.707637075909752,
6.825756976676541
],
[
11.643211911801478,
2.728461232626914,
6.89008435393847
],
[
6.951612667649426,
12.579865175793921,
6.886006162979399
],
[
6.839367393469137,
7.670532841098038,
7.290818318544224
],
[
6.868231027970334,
2.8601688591405887,
7.489406406938337
],
[
2.0029121769784393,
12.567271826806778,
7.069377933464551
],
[
2.1165397642048913,
7.664012236903224,
7.243892502469475
],
[
10.802982873383174,
8.529595117369707,
6.59891309730586
],
[
10.90191129375962,
13.542289124664066,
6.846469171682039
]
] |
[
true,
true,
true
] |
C72
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 72
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__13504",
"BB_validation__1546",
"RR_validation__955",
"CA-9_training__9476"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1000792845220951580760855
|
10007928452209515807608555312360945308601566772388551880986126727828895498028565250406718316191271609571014888135233314668577181059105939716288443273338733
| 2025-04-17T18:37:27
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -645.298082
|
[
[
0.8434858,
-2.04382369,
-0.73472826
],
[
2.06711689,
3.11611698,
-1.78654696
],
[
4.2385615,
-2.78897827,
-0.63933005
],
[
2.40135511,
-0.84121918,
1.30808734
],
[
1.78473633,
2.68292283,
1.74526979
],
[
-0.57816311,
0.84692847,
0.82109067
],
[
-4.75163483,
-1.13688184,
-2.60445581
],
[
-1.81996952,
-2.23813108,
1.83422509
],
[
-3.25181416,
-0.53799223,
2.58122658
],
[
-2.26614621,
0.55042841,
0.90583268
],
[
-1.03790904,
-0.59226979,
1.19918489
],
[
-1.41579483,
-1.3218788,
-1.11374755
],
[
1.18432203,
-0.63393964,
0.7539559
],
[
1.86189448,
1.9053295,
-0.83174649
],
[
-0.86182128,
1.21647221,
1.1108369
],
[
-0.00514877,
0.71358951,
0.71316618
],
[
4.43931275,
-3.06515168,
1.5205636
],
[
0.63029548,
-0.87318057,
1.87711315
],
[
-1.95424305,
-0.94552125,
-1.31524611
],
[
-3.91591641,
-4.03228424,
-2.08232496
],
[
0.14578928,
-0.4927271,
-1.97150433
],
[
0.64113219,
-0.82450895,
-2.51155369
],
[
-1.91710376,
-0.71891603,
-2.56119324
],
[
-1.22838283,
0.30764972,
0.43840471
],
[
2.19308781,
-0.80832748,
-0.3047524
],
[
-0.08607267,
1.75273098,
-1.88956859
],
[
1.1625958,
-1.27699339,
-1.8100378
],
[
2.30121912,
-2.39657078,
-2.39755434
],
[
1.07973727,
0.66949519,
0.53910562
],
[
2.55386241,
0.04756796,
-2.74686591
],
[
2.15246106,
1.66713615,
-0.47003109
],
[
-3.51020574,
-0.03051767,
-0.69739305
],
[
0.53932184,
-2.54446405,
-0.01993355
],
[
0.73017634,
0.56864907,
-1.94027591
],
[
2.97819971,
1.0012088,
0.04288908
],
[
1.95476571,
5.03670428,
2.2985182
],
[
-2.4578447,
-1.12226698,
-0.07858502
],
[
1.00672113,
4.1258794,
0.6703767
],
[
0.20146832,
-0.08016984,
3.07026198
],
[
-4.03516804,
-1.2983488,
1.42526613
],
[
-0.86696296,
0.23566313,
-0.97662242
],
[
-2.08875601,
0.82842733,
-0.51146094
],
[
-0.6502119,
0.7451225,
2.39802597
],
[
-1.00528323,
-2.04292528,
-0.89008972
],
[
1.58506584,
0.09195403,
0.74077752
],
[
-1.75132983,
0.09595661,
0.48379647
],
[
0.39134572,
1.44069508,
-0.53347906
],
[
1.33454567,
-1.26908462,
1.2164107
],
[
-1.14624005,
0.00491599,
0.1654609
],
[
-1.29367441,
-2.6130036,
-1.719501
],
[
-2.19233964,
1.7131789,
-1.53581892
],
[
-0.99202676,
1.28924376,
0.64617205
],
[
1.73755326,
-1.31242887,
-0.01265348
],
[
-2.6427673,
-0.21114089,
-0.18243454
],
[
-1.11520207,
-0.25229703,
0.37031741
],
[
0.70935197,
1.38627854,
0.09483235
],
[
1.14236147,
0.51887433,
2.26974251
],
[
0.44931109,
1.61881276,
1.59783071
],
[
2.38638789,
1.04548711,
2.55244651
],
[
-1.33022483,
2.22961332,
1.99442418
],
[
0.68238795,
-0.33744924,
-2.28458121
],
[
-0.6637129,
0.54982853,
0.33776499
],
[
0.65412389,
-1.4283326,
0.25473721
],
[
2.7601661,
1.6321135,
-0.19196288
],
[
2.1375175,
-0.65167527,
-0.70702124
],
[
1.27039228,
-0.7524011,
-1.70214596
],
[
-0.68370956,
3.4444431,
-0.93166982
],
[
3.9237171,
2.15115333,
1.10587296
],
[
-5.20335606,
1.33618965,
1.98572763
],
[
-4.73425638,
0.09929045,
2.2828196
],
[
3.26437006,
-2.00281091,
-1.81803461
],
[
-0.06655023,
-3.14770434,
-0.84776445
]
] |
[
[
-1.4925331871102526e-19,
-2.1775352632903e-25,
-2.4275205686300815e-25
],
[
-2.177516491452663e-25,
-4.53313628628302e-20,
-5.373009539617395e-22
],
[
-2.427502450368579e-25,
-5.373015460285582e-22,
-2.7677949766773085e-20
]
] | null | null | null | null | null | null | 5.994147
| 2.883293
| null |
CO_1126460333004175143326032
|
11264603330041751433260324371235148120617632945672411700842505312306751722326671088352575770362244246043958265217167565034044387853517651035189628269850110
|
7141722357890782164359379050404796680675017534721599552788953050651566508008992004905244673432800299888983774012894572284217031741057555206335387952946285
|
[
[
3.76932627,
-6.52866449,
0
],
[
3.76932627,
6.52866449,
0
],
[
0,
0,
8.36421072
]
] |
[
[
1.3754929683596742,
0.13858840062108335,
1.9596309391251794
],
[
5.200514162539728,
-3.6247965901606394,
5.666129294532932
],
[
5.115465534645524,
-3.446523245430576,
1.4156746156449505
],
[
3.8937830909672666,
-5.676962079878878,
5.53025754262875
],
[
3.891693301096653,
-5.7524556388425445,
1.3736098289445697
],
[
5.2326128781100065,
0.8089000940048123,
5.620751025755823
],
[
5.284741341159911,
0.9034550682467071,
1.4798905088793217
],
[
6.430858404906658,
-1.2748418690991157,
1.3674908233081393
],
[
4.048841338030579,
-1.3536489864380368,
5.533767583657397
],
[
2.749563091438949,
-3.5205253962781464,
5.579263369595123
],
[
2.7230439210798383,
-3.494661830754432,
1.4137266746103698
],
[
3.99826900363798,
2.9928018898153,
5.671268098315085
],
[
3.9063559802869534,
3.057878115858787,
1.4385589288906562
],
[
2.6919459616342456,
0.729246143594894,
5.612034347196082
],
[
2.668476213920828,
0.8271302144335289,
1.414243248264437
],
[
3.9280805299373602,
-1.338737843176101,
1.4076819431651328
],
[
1.2964119755093964,
-1.304450668294164,
5.558347656984476
],
[
6.4674285968445115,
-1.3374294988123054,
5.566522585615883
],
[
1.4548266945363557,
0.09423441681543565,
7.696738089406959
],
[
5.261975892060043,
-1.992373238279733,
7.712920829739586
],
[
5.162726930535817,
-2.0586115666024405,
3.5560408419237124
],
[
3.9084731731595492,
-4.244401321610146,
7.746682297174009
],
[
3.9415824451028145,
-4.229870799487978,
3.540141564692386
],
[
5.220938370013512,
2.2472184162006306,
7.711577621140061
],
[
5.110920744881997,
2.3000264982276684,
3.5559914930804646
],
[
1.3832526164988843,
0.0596349759109418,
3.528070753991818
],
[
3.9184296223421784,
0.10429939771308927,
7.738805385370556
],
[
2.67557849155855,
-2.048452115929617,
7.723314616190795
],
[
2.617041646143967,
-2.083492045827251,
3.4913568874574503
],
[
3.9013026707163405,
4.424127163615943,
7.7582312647677565
],
[
3.8452451750423746,
4.420417968172595,
3.514050329414525
],
[
2.7540566937517292,
2.2431260534383632,
7.740612473096612
],
[
2.6501602283231183,
2.32600646983924,
3.5358413566770195
],
[
3.9163626368954985,
0.08460835803144473,
3.542273518362807
],
[
1.3504166960967197,
-1.3487520963506672,
1.4119542147166946
],
[
6.447510647582051,
-1.4191669419209179,
8.186878579262064
],
[
6.459023903900716,
-1.3031498318945314,
4.040508640426407
],
[
5.13547319387321,
-2.110133958731463,
1.9420146567172514
],
[
3.940613351318797,
-4.269373267424461,
6.051655087944495
],
[
4.010719012921264,
-4.223506069763322,
1.9063567717862835
],
[
5.265522187294648,
2.2679188526990726,
6.178459700859769
],
[
5.2567401094047,
2.3122772107099285,
1.996347984059621
],
[
3.9879350564294107,
0.0536278864270483,
6.076752738630927
],
[
5.259678487698478,
-2.0325694421049243,
6.143849015110945
],
[
3.911416979283157,
0.12498579758287809,
1.9338931753923458
],
[
2.6884877178613085,
-2.0585773564005128,
1.9229112176433074
],
[
3.9143145734666938,
4.408900163565983,
6.160869096578751
],
[
3.8583691775559985,
4.516172388654593,
1.9098760970888307
],
[
2.747609939645623,
2.2128149005174818,
6.164553531400911
],
[
2.69445765219426,
2.3880293047873984,
2.0009342480816117
],
[
1.469994274980522,
0.050475586064696154,
6.144576701443585
],
[
2.740130314755011,
-2.0958711118533846,
6.095841874904539
],
[
6.392366421970045,
0.15132895880002906,
1.9643350548762146
],
[
6.533745293987112,
0.1047669806638627,
6.115350225419439
],
[
1.3749017872274876,
-1.3582140897960242,
4.007513083767615
],
[
5.181324597885684,
-3.5441889977286665,
8.216950258779466
],
[
5.1550629102040775,
-3.5352660761102492,
4.032521571967772
],
[
3.9337749265199746,
-5.749858993114936,
8.176469235378917
],
[
3.8428657501411747,
-5.706472949106576,
3.962706006940575
],
[
5.23707357420445,
0.7831264934777709,
8.186264646195218
],
[
5.1272266241664415,
0.8572554962763803,
4.120091512521884
],
[
3.9693822440621576,
-1.3492012031809342,
8.22162158682448
],
[
3.9063749776913537,
-1.333384534154236,
4.016795350256242
],
[
2.6197580865069674,
-3.559473515312785,
8.245468704366164
],
[
2.5973679115305406,
-3.4990259165327724,
4.053917975768496
],
[
3.920048547975143,
2.995267896966462,
8.297231877038492
],
[
3.9015580802643957,
2.939251759782328,
4.105440426456303
],
[
2.6154909453164885,
0.784018700766973,
8.222160074710633
],
[
2.74484781504823,
0.7857764783942609,
4.002209839602706
],
[
1.5096869768004435,
-1.3425487552122037,
8.182904575464779
],
[
6.320626568963219,
0.17301313446382505,
3.5501495101030804
],
[
6.478737329519765,
0.14381531469842201,
7.665880257723985
]
] |
[
true,
true,
true
] |
C72
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 72
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__10237",
"BB_training__591",
"RR_validation__2748",
"CA-9_training__21585"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4917576562930995757021566
|
4917576562930995757021566338477298375335985801151582398269037197089905268054730998373269722870332340925642342138953223382665508758924581561481303605490494
| 2025-04-16T16:07:38
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -628.277161
|
[
[
1.12626776,
0.75715269,
0.32130047
],
[
-3.71446896,
-1.88951497,
-2.26064018
],
[
-1.50027459,
1.19450963,
2.89317364
],
[
1.73646259,
4.19148421,
-1.52637539
],
[
2.35322528,
-1.30800147,
3.10713134
],
[
2.72494771,
-2.42208283,
4.55378291
],
[
0.58474303,
0.4938405,
0.38705199
],
[
1.69124883,
-5.46273411,
0.72728345
],
[
-0.08385814,
-2.0391902,
3.61464652
],
[
2.59674465,
1.01953447,
2.20811054
],
[
-1.88406831,
4.23291403,
1.97338387
],
[
2.03574717,
-0.5454002,
1.62652873
],
[
-2.92620701,
1.24281053,
0.38739294
],
[
-2.02847605,
-1.86492493,
-1.03981158
],
[
3.87677852,
0.00695411,
-0.71055232
],
[
1.16126154,
-0.63267093,
2.99988131
],
[
0.42498611,
-0.15368335,
-0.02835862
],
[
-0.65338717,
-0.78269838,
2.82265629
],
[
-0.16343163,
1.04098751,
-0.90380736
],
[
0.22357594,
1.28328312,
0.38466835
],
[
-3.6402437,
-1.53859888,
-1.42584276
],
[
2.80894229,
0.01964787,
-3.56635843
],
[
-0.03912104,
-1.90732639,
1.32523828
],
[
0.72042121,
0.95184717,
-1.10401636
],
[
1.09218262,
2.70318671,
-0.61615391
],
[
-0.89467522,
1.96227057,
0.20525264
],
[
-1.85371431,
-2.35549914,
0.16487139
],
[
-3.15078826,
2.66196896,
0.60164885
],
[
-1.59024655,
1.28671426,
-0.10235134
],
[
2.23596544,
-2.45706117,
0.361554
],
[
0.7785425,
2.07480668,
-2.61127691
],
[
2.03924851,
1.53023091,
-0.46661937
],
[
-0.55412344,
0.48944338,
-2.39898412
],
[
-2.94842742,
-1.14946233,
2.20414451
],
[
-1.32724379,
-1.78165466,
-1.36507534
],
[
0.36282559,
3.50807388,
-0.69773201
],
[
1.48023392,
-2.00280709,
0.38683043
],
[
-1.18769136,
3.60566111,
-0.81150942
],
[
1.0243487,
-0.20717838,
-0.51202153
],
[
-0.21370145,
1.23763533,
-0.69655167
],
[
0.7656054,
-0.3704505,
0.62665342
],
[
-0.36712108,
-1.4353101,
-0.77306471
],
[
1.11761436,
1.6940081,
-1.42956168
],
[
-0.89918369,
1.79512946,
-2.07911225
],
[
-0.14992008,
0.78151364,
-3.48922062
],
[
-0.12194479,
0.85418982,
-1.95086285
],
[
-0.56688658,
-2.10043519,
-1.46865331
],
[
0.20227032,
1.55307013,
0.89568577
],
[
2.59865083,
-1.26490876,
0.63730763
],
[
-0.12319377,
0.43562847,
0.05108515
],
[
0.22646441,
-1.24646258,
-0.90079341
],
[
-2.15653643,
2.06984164,
-4.56091948
],
[
-0.66354401,
1.50667496,
2.20972483
],
[
-3.62680581,
-1.57627076,
-2.35180017
],
[
1.8990316,
4.09654811,
2.1633212
],
[
2.19790835,
1.92780393,
0.33292598
],
[
-0.03707335,
-1.9469255,
-0.46641753
],
[
1.42528152,
-2.87410438,
0.68719104
],
[
0.4584616,
2.09082943,
0.33489152
],
[
3.43955433,
2.58929497,
-2.0734714
],
[
-0.22787954,
0.38085821,
-2.21382162
],
[
-3.07927915,
-1.0133839,
-2.14804138
],
[
-0.67968652,
-3.62971172,
1.48710471
],
[
1.50184931,
-0.73936222,
-0.59613665
],
[
-0.3356259,
-2.28783876,
-0.25305201
],
[
-0.89169138,
-3.51408667,
1.97811341
],
[
1.34875558,
-3.09906343,
0.48678977
],
[
0.23391524,
0.38411885,
-1.49063682
],
[
-2.11313273,
0.87054185,
3.89770749
],
[
-4.67606842,
-0.81471323,
1.42685926
],
[
0.57557503,
-2.11151072,
0.61766741
]
] |
[
[
-5.282920597449681e-20,
3.2074088772922112e-24,
-8.945237011490468e-23
],
[
3.207442075862489e-24,
-5.214918176872661e-20,
2.658319110678153e-22
],
[
-8.944553555923685e-23,
2.657854085747613e-22,
-1.6377622685096654e-19
]
] | null | null | null | null | null | null | 5.833418
| 3.030991
| null |
CO_8990153352894478084377775
|
8990153352894478084377775427416894205917394354739076114095374264496248234576485159689900675591675493659304572160098113956280707103845937345568831533845770
|
10556577260603706736125269732445287537384882977941437819458396604185810882759088384670167493205896714404022146732108008230888760699884678167198899382883143
|
[
[
3.76983526,
-6.52954602,
-2e-8
],
[
3.76983527,
6.52954602,
2e-8
],
[
0,
2e-8,
8.37432626
]
] |
[
[
1.152899729526021,
0.6062799061702576,
0.3838801225345866
],
[
4.988157994726511,
-2.9618692538147435,
4.139346722902346
],
[
4.975233943831465,
-3.0307585664710124,
8.189647736164583
],
[
3.6713475607187798,
-5.2445862015732185,
4.135807306916594
],
[
3.6500369836575235,
-5.107508036893914,
8.20468902468561
],
[
4.817268538096192,
1.3588361464583192,
3.9825130238854873
],
[
4.9314265011245695,
1.392020811358084,
8.266207180272676
],
[
6.1701202526876795,
-0.6381206943165365,
8.26536253950777
],
[
3.708093015520786,
-0.788902146496953,
8.194895514582218
],
[
2.353431512884519,
-3.0088715281755625,
8.204893280931215
],
[
3.682719840894399,
3.4050473220083,
4.005096996954263
],
[
3.5822151281042736,
3.5816552279870333,
8.193425414994293
],
[
2.4799958938751003,
1.2034134280571422,
4.073551496587564
],
[
2.4810183864451676,
1.400790057021012,
8.292422003737316
],
[
1.1106762162832444,
-0.8747272926671488,
4.117522648858863
],
[
2.405841572262537,
-3.004874541909057,
4.003419767257319
],
[
1.172583018496982,
-0.8364531735491215,
8.222413801756716
],
[
6.210731783119369,
-0.7918144646033948,
4.0116676479693965
],
[
1.2046440360002022,
0.615451320386413,
6.1941816311468605
],
[
4.971728865225243,
-1.5575393489607308,
6.1716156624912175
],
[
5.066665229911072,
-1.513541449573121,
1.997836715827766
],
[
3.6222842114561593,
-3.7330224111016994,
6.240107762929527
],
[
3.6715933551943376,
-3.6562354825148238,
1.950508785689991
],
[
4.8931523449263015,
2.8156022239451044,
6.167429517675302
],
[
4.877486643625914,
2.732977860928329,
1.9621036461699601
],
[
1.177227343481902,
0.513201427330215,
1.970260819350863
],
[
3.710219882335058,
0.7187231425382629,
6.167320310038131
],
[
2.5786717821443697,
-1.6334621024277307,
6.1501654954897775
],
[
2.5007748844315536,
-1.5899949898712822,
1.961649325729089
],
[
3.6445553493968816,
5.080527987010135,
6.145079620230506
],
[
3.675636811645979,
4.88846921635378,
1.9858533257888529
],
[
2.3335210193012044,
2.8204984039716625,
6.143755548583067
],
[
2.396923654365044,
2.7481659769751827,
2.0590668714803053
],
[
3.7467636097736285,
0.6319256159275002,
1.902668533969339
],
[
6.2563573842112925,
0.7077979615691202,
2.037127972781235
],
[
6.184365668348038,
-0.8218232721717159,
6.736546039379065
],
[
4.874599963309156,
-2.9598591270070105,
6.679060553961754
],
[
5.021666515798033,
-1.612348241415595,
0.4126310201412856
],
[
3.6410153919312176,
-3.7410499693928982,
4.639233786831905
],
[
3.679896718907599,
-3.7146384882329118,
0.3987962917474
],
[
4.881179875876559,
2.7829029065950786,
4.561037865415923
],
[
4.88442053942086,
2.855314843752396,
0.39295974144099804
],
[
3.664909138969091,
0.6355299972681594,
4.683848944563409
],
[
5.153292575948533,
-1.6490886806666734,
4.723005193575816
],
[
3.7198538847847034,
0.6379848352531238,
0.4394412650689208
],
[
2.4283770453972995,
-1.5759031232406011,
0.4110161989202012
],
[
3.6646751486500797,
5.018013783319748,
4.6303284713727715
],
[
3.651805157218163,
4.982333330064337,
0.3548325291566896
],
[
2.3767440655018675,
2.781067516557102,
4.583139973478532
],
[
2.4121903562685354,
2.788415139455293,
0.4199879629834968
],
[
1.1727383745157551,
0.6098443301983375,
4.634362370829991
],
[
2.4044080933956637,
-1.7085732366529942,
4.734997312341198
],
[
6.281822130168852,
-0.8317793382802737,
2.455740104446835
],
[
6.275371943249452,
0.7601429123920777,
0.4931719476464022
],
[
1.1454500814405588,
-0.989006235755335,
2.457551219505499
],
[
4.903198687556599,
-3.011964000001902,
2.537229912915626
],
[
3.6653577449451555,
-5.137203371035053,
6.710063559256007
],
[
3.671656046458309,
-5.088145922343522,
2.5276598102496153
],
[
4.927028724371283,
1.3551982816740293,
6.698011081302316
],
[
4.862292132993706,
1.2901280808586464,
2.5304968840366318
],
[
3.731538111107252,
-0.7956315654180459,
6.7304684559193575
],
[
6.239929610728011,
0.6459714595039743,
4.641882013462553
],
[
3.775593084616782,
-0.7533314792251146,
2.2893147741107884
],
[
2.381652047305944,
-2.998598215302692,
2.4880938048558034
],
[
3.639407261246621,
3.627865539758676,
6.660103193068879
],
[
3.6646230106813724,
3.520146041935652,
2.45617516402599
],
[
2.3983266729685013,
1.4590798329159123,
6.705771234792597
],
[
2.4296089166348747,
1.255348323419622,
2.541980681273702
],
[
1.2717795608742763,
-0.853118603064627,
6.58389346064712
],
[
2.496196041439819,
-2.9988957566910392,
6.685215516156759
],
[
6.1675169939677605,
0.6969456047380171,
6.1556125831436335
]
] |
[
true,
true,
true
] |
C71
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 71
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__2592",
"CA-9_training__32688"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4926502308270373127977500
|
4926502308270373127977500157701261277895464838584360924481211095197624612652899266400075740823347548735882626973988633986314890530351900898845193609339905
| 2025-04-16T17:39:46
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -194.832866
|
[
[
1.39828805,
0.36744287,
-2.8113373
],
[
-0.40022481,
-0.14351136,
-3.23971853
],
[
0.81716205,
-0.22829915,
5.25832862
],
[
-0.43478129,
-0.29408233,
-1.36383577
],
[
-0.04670783,
1.36227706,
1.32191257
],
[
1.05449157,
-0.48165289,
-0.2642078
],
[
-1.42235388,
-0.44609018,
-5.0695895
],
[
0.28364191,
-0.34048094,
4.85099846
],
[
-1.39798392,
0.077685,
0.24306502
],
[
0.26623527,
0.46246554,
0.67930188
],
[
1.08378323,
-0.67421003,
-1.97905008
],
[
-0.70551522,
0.4210119,
-0.10557394
],
[
0.94300337,
0.31665173,
-0.6107439
],
[
0.22534943,
0.72408673,
0.53328081
],
[
-1.24461519,
0.30282671,
2.74988599
],
[
1.07889135,
-0.92346449,
-8.75417857
],
[
-0.15931901,
-0.96880501,
7.5663467
],
[
0.33681133,
0.94122714,
-3.04250545
],
[
-0.77327463,
-0.63238387,
1.89748925
],
[
0.28660258,
0.41083207,
0.85067868
],
[
0.12799841,
-0.09958881,
-2.6620214
],
[
-1.02358685,
-0.34149344,
2.32368257
],
[
1.28339076,
0.56635846,
-2.99078201
],
[
-1.57728912,
-0.37879923,
4.61862222
]
] |
[
[
3.0029068508949225e-24,
1.314208085375931e-26,
-9.890598987733749e-26
],
[
1.3142098905574497e-26,
6.873944134512637e-25,
2.986839807614172e-25
],
[
-9.89063049935633e-26,
2.9868308539320706e-25,
7.129156862192993e-21
]
] | null | null | null | null | null | null | 8.868621
| 3.054831
| null |
CO_3862704554187967908082441
|
3862704554187967908082441325587628368332030451704281837952865804784556186359542450244097341700381146558750691448050518327238573007834836990484138669168751
|
5436940364562234291191174035950179420746608561661528992136660928785314290438069872615891650411051430363748457369054750344057712390031370354535422810275892
|
[
[
10.05563493,
0,
-3e-8
],
[
0,
10.05563493,
-3e-8
],
[
-2.1e-7,
-2.1e-7,
30.80062512
]
] |
[
[
5.816644214871966,
4.928763325802995,
29.673013586286427
],
[
5.847196250251359,
4.982306162660942,
0.2093890853882775
],
[
5.598628488329356,
4.940670194716582,
1.408941299996307
],
[
5.779504815564295,
4.890175613396357,
2.788594008613737
],
[
5.952670985633138,
4.7464369403010105,
4.0338266293836496
],
[
6.118501267604026,
4.983068646144981,
5.3886906860865285
],
[
6.522582423898136,
5.102167577923678,
6.610774787568191
],
[
6.672407353459817,
5.136344359613368,
7.878198026250902
],
[
6.700102976673136,
5.0180844529447235,
9.159545612357006
],
[
6.297239540507995,
4.888248700264812,
10.4691342929547
],
[
5.963004103681907,
4.882046376110898,
11.720093059044128
],
[
5.823275315559859,
4.694664235724626,
13.048595786902162
],
[
5.554435996717651,
4.7014445408272065,
14.283263794125537
],
[
5.646181086910591,
4.959050793027791,
15.603239058894687
],
[
5.832661521642028,
5.435854100542312,
16.749150133974094
],
[
5.653547928124676,
5.748525612278211,
18.168781745981555
],
[
5.471107932374912,
5.552139355887681,
19.324051286106457
],
[
5.543856721010268,
5.334878705880721,
20.717159248627677
],
[
5.944140367094667,
5.334347157007703,
21.89207373313755
],
[
5.9994238253771455,
5.168250382263368,
23.242942026274918
],
[
6.050797150518983,
5.139070831558756,
24.520198365009925
],
[
6.143375752389882,
5.039114694206693,
25.825709965293242
],
[
5.92625537935447,
4.915478039643264,
27.09205518366232
],
[
6.081696984188471,
4.969297096205638,
28.385025384762955
]
] |
[
true,
true,
true
] |
C24
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__3260",
"CA-9_training__30010"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4904927344875829546704031
|
4904927344875829546704031352293883461391595983907190785852760168935191392029885026813094573998516731864054302379524481818738156971535142899658022849486039
| 2025-04-16T16:33:13
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -628.846232
|
[
[
-1.58640552,
-0.75202524,
-0.3134686
],
[
-1.75875271,
2.1830329,
1.19542544
],
[
-0.28181131,
0.96534168,
1.77541338
],
[
0.76941868,
-1.06636302,
0.96288098
],
[
-1.45842354,
0.63395351,
2.0794165
],
[
-5.33029887,
-0.0814217,
-1.06382898
],
[
0.88916378,
2.50173487,
0.84242856
],
[
-3.182052,
1.76211511,
-3.04050414
],
[
0.10213681,
-0.59859656,
-1.4248353
],
[
1.77005849,
3.49199041,
-1.90015832
],
[
0.25400904,
-0.93041135,
4.6203352
],
[
-3.78810948,
0.59898024,
0.1916978
],
[
1.80552798,
-3.55287968,
-1.97784079
],
[
0.87575743,
-0.16325008,
-2.96036634
],
[
-0.86035495,
2.87152003,
0.24757664
],
[
-0.07592229,
-0.24437058,
3.89569194
],
[
1.18180375,
-2.10255894,
-1.65365332
],
[
-0.68606219,
-3.83718731,
-1.17270258
],
[
0.54447417,
-0.66708161,
0.21768658
],
[
1.09333276,
2.96304418,
-0.7451768
],
[
0.49203202,
-0.60712575,
0.29410596
],
[
1.3902071,
0.09507534,
-1.14398031
],
[
-1.89552421,
0.19382533,
-2.19388619
],
[
-1.68855707,
0.87972611,
2.75030155
],
[
1.43739281,
-1.10202702,
-0.84675454
],
[
-0.28770579,
0.84139223,
1.50490949
],
[
4.03548493,
-1.95421609,
-4.74842319
],
[
0.55713299,
0.73309041,
0.26005511
],
[
-0.25794279,
2.39467961,
-2.086368
],
[
-2.04829085,
0.38317883,
1.16099994
],
[
-0.24345558,
1.77598669,
2.57361568
],
[
4.5782478,
0.69503102,
-0.81125253
],
[
1.71840431,
1.5982978,
0.87011889
],
[
0.79739546,
0.4236414,
-2.0055373
],
[
-1.08853277,
1.22045035,
-2.34961907
],
[
0.82555165,
-0.087483,
0.79035837
],
[
-2.72900002,
-0.52135551,
1.87916776
],
[
-2.32142507,
-1.24006343,
-1.96028059
],
[
-3.26428208,
0.82437454,
-0.78137274
],
[
1.68646874,
-1.07182299,
-2.31394005
],
[
1.53313924,
1.03842424,
-0.87922064
],
[
0.64435952,
-0.0119371,
1.60490205
],
[
-1.87657512,
-0.31048072,
1.07447625
],
[
-0.16162671,
-2.57357639,
-2.26477246
],
[
-0.76171349,
0.09009122,
1.32438276
],
[
-0.74537968,
-0.47733975,
-0.44095298
],
[
-0.72419672,
-1.27738435,
-1.36779918
],
[
3.18006408,
-1.45391838,
-0.27477745
],
[
2.70631228,
3.01160288,
1.24899809
],
[
0.58819698,
-0.05556984,
0.77883488
],
[
2.53120957,
-1.81089812,
2.18360402
],
[
1.38538102,
-2.86041166,
-3.6212322
],
[
-0.37237812,
3.92208744,
-0.90987604
],
[
4.33473272,
-3.72162734,
-1.11643026
],
[
-2.29017777,
0.92806859,
-3.21053588
],
[
-1.39080946,
0.85646833,
0.13396408
],
[
-0.36826659,
1.78701019,
-0.02969586
],
[
2.55007675,
-2.07991654,
-0.55737793
],
[
-0.28369486,
-3.64260984,
0.49379446
],
[
-1.27007905,
-0.69420435,
2.6378463
],
[
-0.11272113,
2.92553858,
1.83486088
],
[
0.76607013,
3.54585933,
1.24302234
],
[
1.96680352,
1.05731032,
0.73336455
],
[
-0.38073309,
-3.98451523,
1.61960324
],
[
0.64904777,
0.61525283,
1.22353977
],
[
3.36494155,
-2.31944836,
-0.09288945
],
[
-0.53591932,
0.96564586,
1.35496761
],
[
-2.27869915,
-0.7072707,
0.57166268
],
[
-2.31564048,
0.31346006,
3.47932763
],
[
-1.86396273,
-0.84075649,
0.59321504
],
[
-0.43877013,
-1.68507897,
0.0128242
]
] |
[
[
-1.1309925321984448e-19,
2.238988614126992e-21,
-2.0238204773538217e-24
],
[
2.238991196327464e-21,
-4.941830654472751e-20,
-5.514818347649523e-26
],
[
-2.0239092118582727e-24,
-5.51204195842383e-26,
-4.773292764418344e-20
]
] | null | null | null | null | null | null | 6.530821
| 2.95801
| null |
CO_6060927645299496696531831
|
6060927645299496696531831223353480827387424021185017464674915479207009378795969803567418939846217484212604914035111204305175475633386801833530541621554813
|
1288002824021439970178288833367807624258228262742523406733180258190285580478789551710445171763075894654695619816136872590818229353350577790683013373194784
|
[
[
3.76983526,
-6.52954602,
-2e-8
],
[
3.76983527,
6.52954602,
2e-8
],
[
0,
2e-8,
8.37432626
]
] |
[
[
7.094542934040769,
0.741555709918681,
0.121987389265341
],
[
3.3605980812958256,
-2.9131024915728423,
3.6999241346845047
],
[
3.319220369421301,
-2.92078658193407,
7.8812374627953075
],
[
5.797299304536069,
1.5107291224361454,
3.708973110218207
],
[
5.835423648520261,
1.444450975608047,
7.916197776003653
],
[
3.4552651322605996,
1.453816097603339,
3.7395806863213443
],
[
3.245851311027698,
1.4027696838254586,
7.891335071156144
],
[
4.624096975154126,
-0.7186052503501182,
8.019828214493934
],
[
2.0673138354299945,
-0.7639164474021359,
7.975708495170649
],
[
4.509657144811226,
3.5162377300615453,
7.979723495262856
],
[
5.779000860081865,
-2.8811318756752216,
3.5826397694160907
],
[
2.1272648127359317,
3.6178564014804935,
7.839156325880147
],
[
4.535602614798737,
-5.0269839230454645,
3.7463585949157094
],
[
4.530509114926062,
-5.091533045994384,
7.992557793836805
],
[
3.351579511041127,
5.770880819302992,
3.7506358988701276
],
[
4.611505841864214,
3.7216561274673823,
3.6415965538895576
],
[
7.069034418040195,
-0.6644610795601145,
7.967019880750743
],
[
4.603658210142927,
-0.651166150287349,
3.7926370613266394
],
[
7.040069983088319,
0.712652883844406,
5.7733487074823735
],
[
3.315574902090847,
-1.5245700394696704,
5.857400640895703
],
[
3.307970918208804,
-1.4754969851453648,
1.6824452688947917
],
[
5.812655691837827,
2.8794967692863387,
5.849132347095812
],
[
5.842512070891933,
2.9108467422115147,
1.7024381488432867
],
[
3.351616641723429,
2.9043339213762436,
5.699888119323622
],
[
3.2366247157858496,
2.933992350282687,
1.625719689897383
],
[
7.098358836649885,
0.6856334166952457,
1.6565217111438781
],
[
1.9645142364672108,
0.777250401259643,
5.936360997846043
],
[
4.5797771374600345,
5.038841536219582,
5.841096768947102
],
[
4.587751620799626,
5.052065424090672,
1.6914274237486666
],
[
5.886528174003423,
-1.482317804424952,
5.78099320448562
],
[
5.8279747533639865,
-1.506193817722745,
1.583110518083374
],
[
4.449794718775675,
-3.6862837911485897,
5.800886409765502
],
[
4.505657494871167,
-3.6888611436767658,
1.562153508702426
],
[
2.063532013192791,
0.6777277690318564,
1.7320267302613883
],
[
4.57775623854001,
0.6907957412125229,
1.7144736400008798
],
[
4.563416010295296,
-0.7284257567897349,
6.374241281934066
],
[
3.3375010168859887,
-2.926008198307605,
6.324951916931551
],
[
3.4017919771251854,
-1.439722063245655,
0.143390904355708
],
[
2.132782338098618,
-3.605346676533245,
4.265669245400344
],
[
5.786901647567013,
2.910723460658297,
0.14298761012844138
],
[
3.298090937296324,
2.8993406433412328,
4.191422656189567
],
[
3.2522808792855473,
2.863211610544363,
0.0290275171687424
],
[
2.1182833666113767,
0.8787692324133558,
4.327527643690146
],
[
3.450061249467108,
-1.4109375942212874,
4.381872156994943
],
[
2.0381770813686684,
0.6922212676941583,
0.037326216612871
],
[
4.556731946011144,
5.062109886238441,
0.1043852386467796
],
[
5.850485193754649,
-1.4326784361975982,
4.276079795745346
],
[
5.80339859417076,
-1.4109259166287267,
0.0712653446644086
],
[
4.495842691069739,
-3.6766482091671375,
4.216128154663252
],
[
4.552383547463828,
-3.640725203531469,
0.010783022570622199
],
[
7.008236928690305,
0.7843937204054979,
4.177742015360098
],
[
4.453479701775637,
5.098276529531984,
4.397250957163055
],
[
4.586834339976518,
-0.8329208993537423,
2.2284642394774425
],
[
4.47214912907189,
0.8105686365829826,
0.13401911898752
],
[
3.382432973780232,
5.744456134764921,
2.2567011478804675
],
[
3.3358336564284126,
-2.9498006333329165,
2.1620010576578994
],
[
5.819134454188871,
1.3924843392898711,
6.365162597588686
],
[
5.754366912595502,
1.499445149171432,
2.199203513236414
],
[
3.296906303225154,
1.5444653341190722,
6.330720669012075
],
[
3.349475524978831,
1.4580546179722678,
2.132114524372685
],
[
2.0650698409468156,
-0.8183571288687352,
6.357073661595818
],
[
4.600809007383942,
0.7016891195153139,
4.263076399696174
],
[
2.031688741372421,
-0.7768612864997013,
2.0664005094188163
],
[
4.570421046187897,
3.711511690573355,
2.131523303841068
],
[
5.8157888728659195,
-2.9414045415190935,
6.252250370944727
],
[
5.694065152120231,
-2.8796182651804707,
2.088598664568504
],
[
4.493559979319668,
-5.113680355899938,
6.3419126006916136
],
[
0.8509245028421366,
1.4465912817484532,
2.159062185066364
],
[
3.3691270763603924,
5.792052421217023,
6.268127366594903
],
[
4.608023946530029,
3.608399329924434,
6.340992121464845
],
[
4.551002132391952,
0.7505647993997853,
5.83975460254242
]
] |
[
true,
true,
true
] |
C71
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 71
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__2114",
"CA-9_training__1750"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4915624942934002327017753
|
4915624942934002327017753098709143844092284160612333492033692721591769311259645896092089376407427450757362198482987834840850325700596163270742762589436613
| 2025-04-16T17:18:55
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -520.618171
|
[
[
-0.29158145,
3.13560812,
-2.90499136
],
[
-1.93207096,
0.22571236,
2.17783014
],
[
1.8413087,
-2.65012965,
-1.87963437
],
[
-0.53571959,
0.96217439,
1.89135505
],
[
0.73711127,
-3.41054458,
-1.88510451
],
[
0.83977499,
0.99573134,
-2.30466699
],
[
0.58749867,
-0.22281139,
1.40824738
],
[
1.01744907,
0.53274481,
2.75269079
],
[
0.94135418,
0.05175437,
1.67712704
],
[
-2.07689093,
2.88689945,
-1.68795745
],
[
0.23547431,
-0.9906404,
-0.17924706
],
[
-1.53236672,
-1.4881221,
0.827006
],
[
3.27657214,
-1.52061889,
2.1718786
],
[
0.09978497,
-0.92894992,
0.04180059
],
[
-2.08090377,
1.05514472,
-1.62553928
],
[
-1.4428776,
0.7947139,
-0.38102084
],
[
-0.74040995,
2.77625028,
0.54003654
],
[
1.76231509,
-1.26962885,
-1.32644803
],
[
0.708735,
1.18374409,
-0.58116023
],
[
2.01616307,
1.10410415,
-0.80582772
],
[
-1.43974051,
-1.64468997,
-0.45273747
],
[
0.58021682,
-2.54404422,
2.83316128
],
[
-1.62200457,
-2.4808031,
-2.20829053
],
[
-2.01590791,
-3.39036126,
-0.00913998
],
[
-1.92271045,
2.44984678,
0.08023576
],
[
-0.67692484,
1.13239309,
1.93641162
],
[
3.12514479,
1.4405728,
-0.70063993
],
[
0.21469372,
-2.06388525,
-0.82644032
],
[
3.23132128,
0.45943491,
-0.7740618
],
[
0.30468118,
-0.89848241,
1.3087732
],
[
0.22534584,
5.81367534,
-1.07445103
],
[
-1.05796761,
4.349275,
1.93354454
],
[
-2.08431836,
3.28851669,
-3.8907722
],
[
1.39441453,
-3.93359623,
5.85727677
],
[
0.00932364,
-1.61973349,
-1.09779551
],
[
-1.11281417,
-0.7389898,
-1.43200761
],
[
0.93091558,
-0.50377998,
-1.89228994
],
[
0.36681439,
-1.11237261,
-0.59947883
],
[
-1.49345343,
1.93311975,
-0.42185273
],
[
1.13209286,
-0.58654356,
1.11324776
],
[
-0.89402509,
-0.72026812,
2.83385854
],
[
0.04502531,
0.26897239,
3.512691
],
[
0.7307209,
-0.68641648,
0.54094574
],
[
1.28274292,
3.5177637,
-1.45231339
],
[
0.39237029,
1.909302,
-2.01710149
],
[
1.07908836,
0.54067269,
5.04177928
],
[
-0.64257852,
1.0236388,
2.1764734
],
[
0.12142872,
-0.90828655,
2.83794501
],
[
3.30325708,
-0.88886527,
-4.25101403
],
[
0.20218759,
0.05204465,
0.40542888
],
[
-1.86658587,
1.15602192,
-6.62914783
],
[
-1.1654296,
-1.62647417,
0.17237956
],
[
0.26963783,
-0.07766301,
-1.4352506
],
[
-0.01809332,
-3.32943486,
0.54519264
],
[
-0.08944804,
-0.49708391,
1.06851835
],
[
-1.65204661,
-1.9553437,
-0.66481054
],
[
-1.90018141,
1.87404714,
-0.10667573
],
[
-0.13940337,
0.44425663,
-3.77930726
],
[
-0.57845946,
-2.66962366,
3.59154113
]
] |
[
[
9.04466050678964e-22,
-7.398905901071532e-23,
-9.323317610878905e-23
],
[
-7.398904706557147e-23,
2.524370967781874e-22,
-4.078056763174741e-25
],
[
-9.323732838342053e-23,
-4.077498357874285e-25,
-1.1315277100337809e-21
]
] | null | null | null | null | null | null | 7.192028
| 3.00424
| null |
CO_1428999462169784993180098
|
1428999462169784993180098608763595066277824903117540841264958586690159428896420218978385650976263636687916462486158714114749203412537484549158047720718249
|
4122019655567557569302581579880859126705342531902728013012522980809761696060404179619133446043414024322889289486163506264612742530140728284249989939791040
|
[
[
16.43690953,
0.12594176,
0.00000423
],
[
0.13026125,
17.20214491,
-2e-7
],
[
0.00000154,
-1.1e-7,
7.3561753
]
] |
[
[
11.597694649119115,
8.573457465726461,
6.356245022007071
],
[
4.8276823867192675,
8.583923139643144,
2.4314997608263633
],
[
4.5508315675780935,
8.549782068227856,
4.923222007550347
],
[
5.012837460773656,
7.026524277630888,
7.224896204599893
],
[
5.1617047154267,
7.272280958712937,
2.41508779616298
],
[
5.038966364731012,
7.109830140859083,
4.849321427212403
],
[
5.4086100505806165,
6.431343015663675,
5.990444767598962
],
[
5.417456719276929,
6.539527484721872,
1.1350328196351411
],
[
5.6767936991818,
6.677693245591615,
3.5760026682532935
],
[
6.564572625651948,
5.479672459836059,
6.040558139613527
],
[
6.577643996029351,
5.7435259633236555,
1.2071504235518802
],
[
7.024675449629747,
6.01819275390574,
3.5807849795365825
],
[
7.048780625031983,
5.2795127918780205,
7.30269132230362
],
[
4.68807015360221,
8.441088308773331,
0.007491738539920001
],
[
7.628760930922313,
5.656100303467983,
2.3004742398787577
],
[
8.498259278722745,
5.0918859000258285,
0.164621478535447
],
[
8.739829656723865,
4.8515772974537645,
5.077038922700815
],
[
9.285582381452377,
5.295966526299528,
6.384650489289515
],
[
8.880970078079015,
5.454961937712356,
1.5026424766400475
],
[
9.609825276295485,
4.925756288428476,
4.047643118480499
],
[
10.50153080867349,
6.104654291048633,
6.343739569551296
],
[
10.139244093334879,
6.229622456805891,
1.437079627156969
],
[
10.695560405220997,
5.886043048452648,
3.959826394101132
],
[
10.7470134359721,
6.713147516443884,
0.2233349808189232
],
[
10.971313845443317,
6.428513959962813,
2.6436589845597886
],
[
11.143985424403986,
6.514380072043307,
5.112685411293512
],
[
11.263381651814653,
7.934467517425731,
0.21849142355188123
],
[
7.410810151804577,
5.486861708975641,
4.8911750928120314
],
[
11.39544725125584,
7.7996623934092995,
2.6842377242610866
],
[
4.764094412285765,
9.293030853316669,
3.6923621579817034
],
[
4.7130520666067985,
9.11565419517149,
6.171392708416423
],
[
11.545296822324467,
8.50474515386435,
1.429130507422625
],
[
11.857803830972513,
8.496579454649005,
3.8995840694419877
],
[
11.271249167038174,
10.059380380542544,
6.1700504107958904
],
[
11.312968914324495,
10.005080632463415,
1.3797219402209155
],
[
11.53867132963454,
9.990764896004341,
3.811323251634812
],
[
10.843141346065785,
10.605802471951202,
0.1219347841623055
],
[
11.026306410934687,
10.648642396500083,
2.5913063659267936
],
[
11.029162185971488,
10.589455999222437,
4.951690942701505
],
[
9.72932233513414,
11.475337424345797,
0.0296099983210256
],
[
9.87290897374011,
11.515922280001151,
2.4785362576682957
],
[
9.860074470706259,
11.488898601254066,
4.890804890660564
],
[
9.13651347662115,
11.809372369567228,
6.128412781822477
],
[
4.746064640462646,
9.19446812950835,
1.227194305863248
],
[
9.101556998689903,
11.62175711343487,
1.3097012265394492
],
[
7.712212207464661,
12.01108238948279,
6.166482532178404
],
[
7.719997467864087,
11.879060708112167,
1.2716919509569147
],
[
7.750101824612861,
11.965869691538526,
3.714309524523165
],
[
6.904905187659697,
11.963738064633226,
0.14432881834309502
],
[
7.037033900698614,
11.800762247549304,
2.5152168711487337
],
[
7.054669502959292,
11.786668543085831,
5.0582300521340695
],
[
5.72426672170973,
11.21154417597286,
0.0633852174927407
],
[
5.8177261265257805,
11.085080973834282,
2.5460606421761214
],
[
5.738685865712575,
11.233466318099552,
4.984220565260407
],
[
5.244262421219142,
10.603466770519294,
6.166848989057844
],
[
5.332803372689713,
10.604595245588499,
1.2949078842892463
],
[
5.456793599679087,
10.491791125827932,
3.7697844467178485
],
[
9.167973771963002,
11.768749901350558,
3.7539971935937855
],
[
11.679996069679863,
7.889175234604662,
5.091171733905529
]
] |
[
true,
true,
true
] |
C59
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 59
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__7767",
"BB_training__18485",
"RR_validation__3167",
"CA-9_training__12635"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1002461656482656393884126
|
10024616564826563938841265271899574269369627810013853361532495462652041668970668307050145253792199122591443450358338787423764634019320053674910874735608695
| 2025-04-16T21:30:02
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -510.391571
|
[
[
1.38744899,
1.49311429,
-0.33270087
],
[
1.353099,
-0.32769368,
0.0766815
],
[
-2.8526938,
-1.04364402,
-0.81078102
],
[
0.13728857,
0.89069332,
1.49755212
],
[
1.22332535,
-0.02472018,
-0.32159606
],
[
-2.16595642,
2.06083701,
-0.25486074
],
[
1.2032241,
0.7932139,
0.44624755
],
[
-0.23086283,
-0.52642907,
0.2598867
],
[
0.40528049,
-1.71644683,
-0.99978122
],
[
3.04003363,
-0.14177918,
-3.0136803
],
[
-3.30491442,
0.3894624,
3.75193544
],
[
-0.52678135,
0.80224651,
-1.07413801
],
[
0.89426175,
2.07863006,
0.59378817
],
[
1.63651167,
1.61082015,
-1.59010343
],
[
-3.19329153,
-2.27156956,
-0.42566328
],
[
-4.29822105,
-0.19107456,
5.96564495
],
[
1.39399232,
-0.45705886,
0.09079746
],
[
2.27606084,
2.11145943,
3.73366747
],
[
-0.28648434,
-0.11973783,
-0.27535109
],
[
2.52416662,
-0.38134284,
1.12046246
],
[
-4.20464332,
-0.75625852,
-2.1351754
],
[
-0.92087742,
2.84666305,
-1.97572506
],
[
1.70445834,
-0.27750244,
1.10034415
],
[
-3.70974444,
-0.93235323,
-0.40494595
],
[
1.62983627,
-1.767574,
1.32962479
],
[
-0.09207299,
1.17011035,
-0.36200622
],
[
-0.53833322,
0.52792122,
-0.13770092
],
[
2.57699465,
-0.65154732,
-2.04758425
],
[
0.17102795,
-2.91982771,
0.52596771
],
[
2.55073518,
-1.17927614,
-1.3796113
],
[
0.67482718,
-1.03286043,
0.68512363
],
[
-1.22741514,
0.05177725,
3.63049673
],
[
-0.86206304,
-2.37577633,
0.47266596
],
[
-1.06222443,
-0.40534599,
-2.3274718
],
[
-0.01863397,
-1.67101235,
0.82183009
],
[
0.99582241,
1.07300931,
0.62351898
],
[
-0.96662846,
-1.06239874,
-3.9313634
],
[
1.09211109,
2.48591098,
-0.72950494
],
[
1.37766433,
0.75526424,
-0.95556588
],
[
5.39960122,
-2.48654992,
-0.83161876
],
[
-0.62083437,
-0.01898503,
1.96001548
],
[
-1.33078248,
-0.47935904,
-1.16780476
],
[
-1.98885045,
2.15081295,
1.58215433
],
[
0.92098565,
-2.29155556,
-0.59434541
],
[
0.31261688,
1.69711102,
-3.40916108
],
[
-4.00868618,
-1.55549251,
-2.54449295
],
[
-0.55546897,
0.60216194,
-0.28603904
],
[
1.32061611,
1.21070271,
2.38547077
],
[
0.06893354,
1.7507782,
-1.40281388
],
[
-1.63246523,
-2.20283648,
1.44330742
],
[
-0.47615289,
-2.26780297,
-1.23448414
],
[
1.8447995,
1.98448732,
0.10129616
],
[
0.8556928,
-0.13322409,
-0.74590703
],
[
0.70039276,
1.30210332,
2.15198189
],
[
-0.53288682,
1.31955003,
-0.30967955
],
[
0.72591585,
0.00200878,
1.0839756
],
[
-1.30443824,
0.44577618,
-2.32364766
],
[
0.80723648,
1.14813933,
2.2884569
],
[
-0.29251077,
-1.08570966,
0.612442
]
] |
[
[
2.1548416731179183e-23,
-3.8151995971497284e-24,
-4.463355097308201e-23
],
[
-3.815721185605324e-24,
-5.535383792456884e-26,
-2.2611253797002918e-24
],
[
-4.463279531048435e-23,
-2.2613137755582893e-24,
2.761512255961357e-27
]
] | null | null | null | null | null | null | 7.355279
| 2.659715
| null |
CO_1776855373738333259557378
|
1776855373738333259557378935616607654276481724040384884990768408225101183546935469694265818142106645017233337492369764452609599419392568545961432086821313
|
2763731092371694064713620981571910528266744759358047570568708487371179586006075484013326537612741521725151082577145764529800971741134340672964824055414885
|
[
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] |
[
[
11.220805630000001,
8.33782136,
10.85396926
],
[
10.939640079999998,
6.11664811,
9.322266370000001
],
[
10.37918986,
5.53822481,
8.17816586
],
[
10.12950389,
6.2909513200000005,
10.434346190000001
],
[
8.965153829999998,
5.131323689999999,
8.238876770000001
],
[
8.11791701,
5.3963253,
7.13599769
],
[
10.841250539999999,
6.22414557,
7.00903897
],
[
9.99264165,
6.57026336,
5.9723856
],
[
8.61187207,
6.20778477,
6.12046869
],
[
5.99411075,
8.80981344,
5.8914758
],
[
6.5194881,
7.42431327,
5.74119087
],
[
7.825861939999999,
7.15983883,
5.432616390000001
],
[
6.876261489999999,
9.824838900000001,
5.4765024
],
[
5.07036628,
7.66958315,
7.827647789999999
],
[
6.25480065,
11.25937982,
7.49324215
],
[
5.2986689700000005,
9.00684599,
7.03558855
],
[
6.9802272,
11.07525622,
6.29941868
],
[
8.945922580000001,
11.92737901,
7.45729905
],
[
8.13735362,
12.025951300000001,
8.70881865
],
[
6.71690689,
11.78035655,
8.71460137
],
[
8.46542013,
11.476661750000002,
6.308284520000001
],
[
10.42518404,
10.13556541,
5.94724396
],
[
11.04342559,
10.74544976,
7.0720827900000005
],
[
10.43223989,
11.71111776,
7.853225139999999
],
[
9.15201171,
10.606322610000001,
5.40539055
],
[
8.69470491,
8.20794867,
4.95194326
],
[
10.05502621,
7.85170364,
5.31126053
],
[
5.17121249,
10.181910980000001,
7.90027145
],
[
10.91964196,
8.85712189,
5.78395607
],
[
5.8563792999999995,
6.7769089,
7.02542986
],
[
5.13686127,
7.60591917,
9.24142695
],
[
12.080802649999999,
8.27946291,
9.614982739999999
],
[
10.57156866,
7.30475465,
11.33272887
],
[
11.976763499999999,
7.09314409,
8.95050357
],
[
11.80550686,
7.24800542,
7.47825631
],
[
11.954581050000002,
9.58323065,
9.09569377
],
[
11.91964384,
9.7528558,
7.76295242
],
[
11.74846438,
8.49698369,
6.945771089999999
],
[
8.1792763,
8.59894306,
11.72147756
],
[
9.07036479,
9.67339678,
11.327115130000001
],
[
10.492330469999999,
9.58440025,
10.86715038
],
[
11.144216550000001,
10.45507395,
9.93382879
],
[
8.456934069999999,
10.737715439999999,
10.71361845
],
[
6.71304993,
5.880053670000001,
7.66890859
],
[
9.01209882,
11.5710024,
9.80893676
],
[
6.61532781,
7.18202808,
11.0974045
],
[
5.9437253000000005,
8.47231992,
11.23608081
],
[
7.960878149999999,
7.17513424,
11.116526949999999
],
[
6.90173667,
9.331630140000001,
11.677375139999999
],
[
7.05320633,
10.654048069999998,
10.86875059
],
[
5.13392639,
8.820635470000001,
10.0800956
],
[
5.12092887,
10.027086709999999,
9.36942369
],
[
6.120275400000001,
11.03372828,
9.87612399
],
[
8.12105691,
5.328617700000001,
9.38199893
],
[
6.75690313,
5.65352425,
9.08751473
],
[
8.700816069999998,
6.12598315,
10.404969
],
[
6.03501666,
6.54626735,
9.94653153
],
[
10.31309199,
11.34419163,
9.227837829999999
],
[
8.23468797,
9.572645940000001,
4.94670913
]
] |
[
true,
true,
true
] |
C59
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 59
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__13061",
"BB_training__12959",
"RR_validation__2104",
"CA-9_validation__1380"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1002762316827249545420196
|
10027623168272495454201961280841422408647156271038823117234763332580274869650030274199090458692214149919612321906472355313835745137930109482644675843524806
| 2025-04-16T21:09:01
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -487.286165
|
[
[
-0.4778943,
-1.27853959,
-0.53389651
],
[
-0.5392393,
1.4546038,
2.49076482
],
[
0.62034734,
1.4285524,
-2.88735508
],
[
1.23494491,
2.43144629,
-0.02571765
],
[
-1.94082544,
2.73652338,
0.77618466
],
[
-1.99644989,
0.07457267,
3.69000359
],
[
0.50869366,
2.47525546,
2.07010191
],
[
-0.74253967,
-0.2241402,
1.70626011
],
[
-0.7497567,
-0.11780057,
-0.85729122
],
[
0.58922507,
-1.27882191,
-0.81843192
],
[
2.75605333,
1.32978656,
-2.96101516
],
[
-3.1199994,
0.55193676,
-1.66903732
],
[
-0.33306914,
-2.04256807,
0.02557263
],
[
2.95202501,
-1.94909806,
-3.38390524
],
[
-0.74710633,
-0.98167984,
-3.4602697
],
[
2.43519374,
1.56789921,
-0.08593874
],
[
-4.2441092,
0.14450127,
1.2802187
],
[
1.76966228,
-1.83212517,
-1.81196561
],
[
0.49415848,
0.26034225,
3.83865679
],
[
-0.45894863,
0.73360276,
2.96798538
],
[
2.24127468,
-0.66797784,
3.52844994
],
[
-2.15370404,
0.85304934,
-0.01040272
],
[
-0.21328586,
0.58275793,
-0.35861919
],
[
-0.56168745,
-0.26624019,
-0.2369008
],
[
-1.3961421,
-1.81038335,
-1.45147762
],
[
-0.00731833,
1.84646579,
0.12988258
],
[
1.88349723,
3.52813056,
1.44396913
],
[
-1.74619397,
-0.74882363,
0.51394244
],
[
3.27842856,
-3.69883721,
-2.99787203
],
[
0.88440479,
-0.96505637,
-1.87585989
],
[
-1.31560312,
-0.22997966,
2.34211445
],
[
1.07954174,
-0.25740993,
0.50210515
],
[
2.84658565,
-0.2246584,
-3.4750384
],
[
-4.2160785,
1.61126913,
3.46854229
],
[
2.35683769,
-0.19937368,
-0.22037128
],
[
-1.55344931,
-0.23615965,
4.4663079
],
[
-1.81401071,
-0.21201148,
-1.2691892
],
[
2.96302392,
-1.87282154,
-4.27089684
],
[
-0.89890409,
-0.21208188,
-0.21773214
],
[
1.3323684,
-0.53563205,
0.41574633
],
[
-0.08866878,
0.45900814,
1.78951892
],
[
3.81676999,
-1.45120893,
-0.47179365
],
[
0.71502688,
0.66195129,
-0.51479447
],
[
0.93848811,
0.15974737,
2.14050048
],
[
-0.78752869,
0.13721697,
0.01444064
],
[
0.49022364,
0.27668026,
-0.41536871
],
[
1.97844829,
1.69450342,
-2.80442195
],
[
-4.08246867,
-2.32674808,
0.59504618
],
[
-2.57345005,
-4.28222398,
-0.6662812
],
[
0.83294721,
1.80631605,
-0.88010538
],
[
-1.64542215,
-2.37164304,
-0.1744348
],
[
2.74924683,
0.56233795,
-0.11135807
],
[
-0.65004275,
0.74419125,
-0.97306678
],
[
-0.57124853,
1.64910751,
4.20736171
],
[
-2.12193438,
0.51247997,
-2.51280818
]
] |
[
[
-2.6843021710505215e-22,
-1.1184749318270069e-26,
-2.2711265689647816e-24
],
[
-1.1184563621557114e-26,
3.2161745583338843e-21,
7.04362561013305e-25
],
[
-2.2711253979189525e-24,
7.043690929523184e-25,
-2.9536318476859912e-21
]
] | null | null | null | null | null | null | 5.78072
| 2.940182
| null |
CO_7738319651014822927461239
|
773831965101482292746123925468656458864124489836374317532783274779181774840505576758809913408075848219111461223738149720871609998791989412620422546755381
|
9981517417763989297812246852787533590144630223638429358877608033694785629040838986265006675439208283222553658854366355353174677319644752786533397655963814
|
[
[
16.78857811,
-0.22609291,
-0.23294076
],
[
-0.23215881,
17.71833972,
-0.00339559
],
[
-0.08818828,
-0.00048161,
6.46264365
]
] |
[
[
11.461986161709603,
10.743109328782364,
0.4592556582257079
],
[
5.4437780317083,
7.64851066187302,
5.5791658019117305
],
[
5.0956123275594365,
9.526718335138318,
2.4353509053540137
],
[
5.186801814623551,
8.411195037011684,
3.316372336009282
],
[
6.202615940584589,
6.505220418422403,
5.117998949891086
],
[
6.854556830030737,
5.630814688309012,
5.976405177940394
],
[
5.146458176703977,
9.295603291429188,
0.9776217714904915
],
[
5.927139720933396,
7.290421073386456,
2.8170460136424618
],
[
6.6412683627988205,
6.571366155079777,
3.816495673193818
],
[
8.025805981419827,
5.124985687811942,
5.58707998584212
],
[
9.173712517896618,
5.2443392590565905,
-0.004912123353536794
],
[
6.014882493196079,
6.99220667341008,
1.4644052066004178
],
[
5.248305808211838,
8.773612653517338,
4.701036886554603
],
[
7.774918771520568,
5.904670163167544,
3.4152825429250524
],
[
11.0611126404273,
6.959623277029998,
0.4971386206606413
],
[
6.628519847155083,
5.768687809305466,
1.0038480393556166
],
[
7.756347414658172,
5.465836305506642,
1.909835857266066
],
[
9.224465215755508,
6.136826362289613,
3.5748863368774733
],
[
10.199035406440885,
6.466296852761703,
4.541626779661371
],
[
11.46083520935752,
8.257058510193731,
-0.0441122341142443
],
[
8.963736176327883,
5.36657331236107,
1.3245288707391003
],
[
9.953125333573741,
5.834223623731174,
2.3197646208086136
],
[
11.137696630078247,
7.48792056882031,
4.1548167197114365
],
[
11.459882214761185,
8.564079525669444,
5.063820280238518
],
[
10.969405613326066,
6.742057072212118,
1.885425598543487
],
[
10.22645337005339,
6.055334724638914,
5.962045318402391
],
[
11.325380417253879,
7.695128458655764,
2.7865718887535254
],
[
5.426187744976232,
10.907069201982077,
2.8207191199366832
],
[
5.2906876616686676,
7.979445550060763,
0.5814280653334236
],
[
11.47072240815858,
9.947703624277514,
4.632290973529946
],
[
11.370169155185675,
11.016420006646712,
5.517575433831302
],
[
11.463672630259863,
10.20738090706739,
3.209077235113736
],
[
10.646110546631654,
12.183009970843564,
5.12060054354725
],
[
9.961033868579772,
12.996055103645787,
5.977215382573026
],
[
11.460854762634126,
9.361324852591219,
0.9410630649437692
],
[
11.23191740305068,
11.544903984258632,
2.6740460821188976
],
[
10.608795836762889,
12.45071368231432,
3.7194876967959987
],
[
8.541542188188183,
13.448135291441286,
5.663823509488927
],
[
7.590463093132752,
13.212205557910394,
0.0969769614335598
],
[
11.034867748148391,
11.78487762188251,
1.3317745698829337
],
[
5.847284544100304,
11.915242280300186,
1.8631509766131158
],
[
9.359911468394577,
13.174481564252064,
3.2801364466120746
],
[
6.325693583180664,
12.569393880757357,
6.063564215023677
],
[
5.69140363328751,
11.741305646960917,
0.4753857123332864
],
[
10.211465643009333,
12.836965636243333,
0.914417790353612
],
[
9.163107105203375,
13.203597621616446,
1.8934236916091411
],
[
7.006954529114222,
12.936767015404564,
3.7880912709150865
],
[
6.213531716270539,
12.344111201573465,
4.699912798789784
],
[
5.435366549807425,
10.457631934157181,
0.0848722906035651
],
[
7.824234748892392,
13.15824358709324,
1.486340033029697
],
[
6.793336200987419,
12.903663283544574,
2.39035478708935
],
[
5.372902958767302,
11.191868522253708,
4.222831818052658
],
[
5.277300711747325,
10.112576548213529,
5.171513737219996
],
[
8.309595919278308,
13.271370699869479,
4.175569875247593
],
[
11.640494877878735,
9.06023939739828,
2.3730691587357367
]
] |
[
true,
true,
true
] |
C55
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 55
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__3081",
"CA-9_training__36161"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1003091646166162740689656
|
10030916461661627406896562320220310610427183496794000466204342853890327431439120355451291916227867397675553500820906430510475388578762448429984500770237527
| 2025-04-16T20:18:47
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -500.153874
|
[
[
-1.76768931,
1.82029372,
-1.52249451
],
[
-0.01949595,
3.92479271,
1.10223214
],
[
1.18240946,
-3.51233435,
0.56345104
],
[
1.0921086,
-0.87834039,
3.09060974
],
[
2.66237232,
0.13425153,
-4.13310322
],
[
-1.46777798,
-2.20495861,
-0.16461491
],
[
-0.27463187,
2.21874793,
2.35888151
],
[
-0.26553296,
-0.08821736,
0.48744502
],
[
-1.49254728,
0.81524137,
-2.15760734
],
[
-1.79620787,
-1.20314164,
2.18346166
],
[
-1.42481727,
1.46927274,
1.75579876
],
[
-1.31664968,
-0.58520962,
1.90473456
],
[
1.60610914,
-1.5121718,
1.44939511
],
[
1.38971004,
0.7794419,
-1.01450745
],
[
-1.67926584,
-1.98802432,
1.2581982
],
[
0.21606421,
-0.40668507,
2.79627752
],
[
1.66594142,
0.46119359,
-2.28478108
],
[
-0.5991714,
1.69915357,
2.54841969
],
[
0.67737059,
0.48969204,
-1.20404934
],
[
-2.60624986,
1.40028659,
-1.05720459
],
[
-3.29725489,
-0.44062411,
-4.35337536
],
[
-0.27587678,
-1.07597367,
0.23377968
],
[
-2.1233217,
-2.29314946,
-0.50453532
],
[
1.52020942,
-0.36513532,
-0.42913778
],
[
3.1820531,
1.54744207,
-1.71310938
],
[
1.86119671,
1.12007386,
2.16262625
],
[
-1.85578861,
-2.59134184,
0.90019801
],
[
-0.29810812,
-3.45737739,
-3.75936735
],
[
-0.10153431,
1.72277498,
1.60310081
],
[
-0.25316603,
-2.09902122,
-4.09378581
],
[
-1.33268266,
2.25536306,
1.35029782
],
[
-2.1134911,
-0.52141466,
3.40830812
],
[
-0.79605193,
1.31172377,
0.43654931
],
[
1.58558231,
-1.84821495,
-3.09857013
],
[
2.72920559,
-1.84841733,
0.60542334
],
[
0.92064615,
1.59888551,
3.26975743
],
[
4.00765423,
-2.83960073,
1.2496985
],
[
-0.62385403,
-0.89178349,
1.79933812
],
[
2.75290268,
0.02954397,
1.74025369
],
[
-2.99671454,
-0.37809308,
-1.98533049
],
[
-4.50771079,
1.88872359,
-0.58523568
],
[
-1.03078413,
0.48427171,
-1.85763601
],
[
-2.39923692,
-0.06790765,
-0.83185167
],
[
4.18882787,
5.55759669,
1.54092896
],
[
1.68901157,
0.0509263,
-0.30717957
],
[
1.33351468,
-0.51351629,
3.61639974
],
[
-0.19931127,
-0.65163317,
-1.19954165
],
[
3.78954601,
-0.73145155,
-2.8845851
],
[
-2.55575698,
-5.46674607,
-0.73840213
],
[
-3.4784937,
0.13679894,
-0.37378926
],
[
2.86637263,
-1.54015349,
-1.79029395
],
[
-1.19791394,
3.64492215,
4.5190536
],
[
1.74983672,
2.199547,
-2.05035742
],
[
0.93325639,
0.49440436,
-3.62494171
],
[
0.50297265,
1.55964508,
0.09256993
],
[
0.04231296,
1.18555669,
-0.30783244
]
] |
[
[
1.5522911320560158e-20,
-4.920538837698033e-22,
3.207708461854219e-22
],
[
-4.920537607140902e-22,
1.209824859621849e-23,
1.057447731356179e-23
],
[
3.2077096770079497e-22,
1.0574453604884539e-23,
-1.6937189803701776e-30
]
] | null | null | null | null | null | null | 7.127947
| 3.262426
| null |
CO_1287939021381591598087911
|
12879390213815915980879116432310660192208313080680314488001938896481336494522973210764441499321781739276120639493174755119465425094853449163455351106730658
|
257315187989751975466285609287095161383013780485910493373048496183140501458387022872436956964402090511824080675998022371629080307825350737665977753509534
|
[
[
17.36551637,
0,
-2e-8
],
[
0,
17.36551638,
-2e-8
],
[
-1e-8,
-1e-8,
6.52896665
]
] |
[
[
12.060391571423965,
10.629244151151099,
6.002847801036208
],
[
4.885038185907077,
10.00763091269385,
1.172319754221719
],
[
4.87057913462521,
9.00216994407743,
2.0777006360155124
],
[
5.723413012201625,
7.05702510976029,
3.907044947522053
],
[
6.562045371635952,
6.288564888014628,
4.988628731244914
],
[
4.917433722451718,
9.80606067341424,
6.329392836706961
],
[
5.33949635354172,
7.629604566192981,
1.5612586568549194
],
[
6.040548325816298,
6.857839860478909,
2.5491246741009412
],
[
7.983471756191746,
5.880381653522139,
4.615955313695954
],
[
9.107153683841522,
6.056838915700599,
5.493851789518211
],
[
5.488954582484204,
7.401831856553955,
0.1919521922705797
],
[
7.240349912526278,
6.15443485938774,
2.177199411435661
],
[
4.981407766743836,
8.213270507647586,
4.403001380326595
],
[
8.245371356388054,
5.815537254628425,
3.2019901945911373
],
[
11.246906735628905,
7.133259897188618,
5.953899490127742
],
[
6.435436168241088,
6.458004397034406,
6.309969032451566
],
[
7.449943361737563,
6.017543016802935,
0.8235856444690024
],
[
9.651751910459991,
5.9414014761999185,
2.6925766452238324
],
[
10.618956295801329,
6.525695183988242,
3.6300916615347405
],
[
12.100257240741913,
8.190002103186979,
5.547344390853698
],
[
8.865779091967585,
5.976552757904115,
0.4415190674738937
],
[
9.874800161754035,
6.187480396411052,
1.3394318534750769
],
[
11.64807013832698,
7.545777048382112,
3.2070001259487024
],
[
12.066926391725547,
8.53030909382481,
4.15098032107602
],
[
10.953518254560965,
6.893792907208105,
0.8636499250861178
],
[
10.344619339220136,
6.440664236341711,
4.982375870062948
],
[
4.895154984895022,
9.29410059585845,
3.482848515647364
],
[
5.158812496786094,
11.403038717059808,
1.7603056267340085
],
[
5.759276975996382,
12.222772014980894,
0.794831482535947
],
[
12.267101304450595,
9.890348552580802,
3.6935598711454443
],
[
11.903893366436431,
10.878418127468185,
4.570347076311588
],
[
12.244340150828995,
10.10653516778326,
2.1659615478538825
],
[
10.952678453247518,
11.898211550722477,
4.090130479881801
],
[
10.050519385005781,
12.649552322287732,
5.076605566164965
],
[
12.057276718062846,
9.314919240621059,
6.453236684184461
],
[
11.487053599772207,
11.252242824517115,
1.6850064596379484
],
[
10.656967676067618,
12.069071563194559,
2.661196856336936
],
[
8.791833243887142,
13.148322253407354,
4.537603721924758
],
[
7.630137503521124,
13.2079656808939,
5.462783564599935
],
[
11.51942882856339,
11.636958823711899,
0.37794886005547507
],
[
9.604056478580391,
12.7661751406401,
2.195336870452269
],
[
8.53183048329106,
13.115781187999486,
3.1786313060007676
],
[
6.374271695701995,
12.751157611336712,
5.0635940579347904
],
[
5.491483340164353,
11.992549020993113,
5.9463552049060855
],
[
10.303626646373543,
12.44501119629502,
6.427821635279413
],
[
9.289990350626551,
12.914630684873348,
0.7473697422176017
],
[
7.083707570644355,
13.161341357393438,
2.77423886545508
],
[
5.987528971384096,
12.688525926443411,
3.712782981083256
],
[
5.0086622485105545,
10.893692139756348,
5.4184785902045745
],
[
7.989435254691529,
13.21547436434164,
0.3570049819244715
],
[
6.779124577471053,
13.138468716967651,
1.3614987769668856
],
[
5.335179804801595,
11.49586781938957,
3.086447329754362
],
[
4.848569728839639,
10.550283324810396,
4.054609710694711
],
[
4.937741999899581,
8.426777271745829,
5.889468062070445
],
[
11.715307162356368,
7.6757179999606135,
1.7955190174954032
],
[
12.143102143834751,
8.963718350602903,
1.3138841970327906
]
] |
[
true,
true,
true
] |
C56
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 56
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__199",
"CA-9_training__7030"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1003087309509615923364026
|
10030873095096159233640266951493364317205703969739621776825135792278096633462277416991884877671963092193917657457249752712385821201803537983750778370378336
| 2025-04-16T17:13:10
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -468.054772
|
[
[
0.14394983,
1.32360095,
0.47670274
],
[
3.08089766,
2.57466999,
0.6235385
],
[
-0.88259305,
-0.33850374,
-1.23392946
],
[
1.09518934,
-2.36222507,
-2.06031952
],
[
1.17023047,
1.90533755,
3.03160615
],
[
1.63136535,
1.22985429,
-0.25436523
],
[
1.19263726,
-2.43980965,
0.43744543
],
[
0.03092377,
1.5354841,
1.49183263
],
[
-0.09500929,
2.94685631,
0.27930146
],
[
-1.28736445,
0.07498383,
1.25715305
],
[
-0.30499969,
1.01612053,
1.67615315
],
[
1.53655534,
1.06676384,
-2.01642893
],
[
3.11658494,
1.76263891,
-2.28194021
],
[
-0.63433034,
0.55986114,
0.02619115
],
[
-7.54652846,
2.08492248,
-3.84276749
],
[
2.93830263,
1.20732075,
-1.61958106
],
[
-1.16311186,
2.64023502,
-4.77080594
],
[
0.16367435,
1.09895482,
-2.50445113
],
[
1.14776154,
2.31739702,
-0.47298919
],
[
-0.13325915,
4.43162793,
3.47869119
],
[
-0.09296721,
-3.2337968,
2.53077828
],
[
-1.98769433,
2.94644446,
-1.99660306
],
[
0.64873544,
-2.53542632,
-2.7780296
],
[
-2.08137675,
-3.90200921,
5.27377531
],
[
0.44132334,
-3.26888862,
-0.05693969
],
[
1.0599144,
-0.84555747,
0.6377538
],
[
-1.15842825,
1.07140199,
2.46813316
],
[
0.03995299,
1.99576899,
1.51389597
],
[
-3.72683482,
-2.78457619,
-3.05543754
],
[
0.74030924,
-0.02766986,
-0.07443261
],
[
1.46547087,
1.2789874,
-2.20711853
],
[
-0.75713514,
-0.96079201,
0.07948669
],
[
-1.14029907,
-1.10454348,
2.58968309
],
[
-2.35659638,
0.21038182,
-2.24244499
],
[
-1.53564233,
-0.35452728,
-0.11846512
],
[
0.19358353,
-1.45662161,
-1.72256495
],
[
0.0657469,
-0.74258958,
4.2994477
],
[
-1.16417486,
-0.17623415,
1.05782668
],
[
0.50378573,
-1.94063028,
0.61895993
],
[
-3.68800099,
-2.04328915,
1.48435567
],
[
0.55259413,
-0.92231662,
-1.12211174
],
[
-0.30665246,
1.30079682,
0.94805506
],
[
-1.16111578,
-1.95626712,
3.3379453
],
[
1.95726264,
3.05342973,
-0.49304046
],
[
0.97101209,
-3.85893834,
2.16726327
],
[
4.46034316,
0.39119301,
-1.67562675
],
[
-4.49477856,
0.40424962,
-2.17363868
],
[
-2.51256612,
-3.61001353,
-0.46400852
],
[
-0.37761676,
2.6403712,
0.4612988
],
[
2.64061119,
-3.17505907,
4.00429484
],
[
3.03829046,
1.27293714,
0.91830004
],
[
1.73515558,
-0.40890784,
-2.86909676
],
[
2.82716672,
-1.89359431,
-3.06254861
]
] |
[
[
-6.72200759175103e-20,
2.3588856801231136e-21,
-1.6821148430925403e-22
],
[
2.358883220639555e-21,
-3.6274406064378387e-19,
1.3998007666037497e-21
],
[
-1.6821110267770647e-22,
1.3998008071660038e-21,
-5.754596006694062e-20
]
] | null | null | null | null | null | null | 8.721459
| 3.325403
| null |
CO_6930459863674946471974378
|
6930459863674946471974378285982804147275361905695913335863075292919023498706571954088555141822590812064177220827344095187494832252534190136051764347602453
|
4387479739194282552385471227977158860536440839933727140000146085962394814151149977622247206159334377154002806071888845593836575749506725992962170057569436
|
[
[
-5e-8,
5.36233804,
5.36233804
],
[
5.36233804,
-5e-8,
5.36233804
],
[
5.36233804,
5.36233804,
-5e-8
]
] |
[
[
5.344040292224031,
5.39418941427552,
0.49728516462901257
],
[
2.614571295058529,
2.676407954717458,
1.393190851195277
],
[
4.449130524268831,
4.532592742717399,
1.4039770697594778
],
[
2.6464379533915867,
0.9849181396856578,
3.2646527421895533
],
[
4.413380353353317,
2.678415436867846,
3.1015667051478797
],
[
6.1205129486786705,
4.4724279368234265,
3.2256730163650573
],
[
4.452165553943249,
0.9976453646947767,
4.949003980944208
],
[
6.217116917046912,
2.6850112565328477,
4.949601704673108
],
[
8.005411395057894,
4.468809521302125,
4.996130373669213
],
[
0.9150291790552003,
2.7455606661364147,
3.1500635457343793
],
[
2.694594200167925,
4.45594380412129,
3.166081262250933
],
[
4.383034596746602,
6.257587501273719,
3.250287166705342
],
[
2.610762087377049,
2.6925778535384617,
5.069232427148635
],
[
6.2036477259568015,
6.281585824575193,
4.938300024262355
],
[
4.599670480714969,
2.649158609311718,
6.844851409904666
],
[
6.1147205346630225,
4.469562394184063,
6.754347568441406
],
[
8.039166170067814,
6.252680284577289,
6.862566397100629
],
[
0.8268687854935659,
4.431617932866099,
5.031014561358067
],
[
2.6183978261716163,
6.29020783746388,
4.928480741966009
],
[
4.4042084700996895,
7.969503357000953,
4.884580336540638
],
[
2.637003101569055,
4.586195301568358,
6.632417561474926
],
[
4.435162727042096,
6.199237310342656,
6.742348854176889
],
[
6.1906938550285595,
8.10983905151464,
6.808181349911378
],
[
4.417600265099814,
4.595436255659384,
8.43810237013637
],
[
0.8858943257414712,
0.9804733681545598,
1.4072054985643339
],
[
6.227105257078557,
6.2834820913410105,
8.52779448263027
],
[
7.1241833934894645,
7.177330330650168,
7.629097769770867
],
[
8.905875493151509,
8.98040014183533,
7.571931261155118
],
[
1.8192712008371248,
1.8599775136290284,
0.5539225875452035
],
[
3.511948864305174,
3.584617071542237,
0.5062610384238404
],
[
7.065013243095775,
5.398023737291284,
2.3835815191143586
],
[
3.5440477127522976,
1.808011401116444,
2.2749744194230623
],
[
5.320832790264667,
3.6388741031884173,
2.235010344836516
],
[
8.957505564510559,
5.418757200440745,
4.132944778906386
],
[
5.385201545744636,
1.8221072551487463,
4.035682027402173
],
[
7.057432505609052,
3.670098605368236,
4.146733458394264
],
[
5.408953630211952,
7.173062317982764,
2.2513116747962427
],
[
1.7726742901353572,
3.6264546766161945,
2.243334908671935
],
[
3.5518361700709535,
5.4146406744533095,
2.310546490970531
],
[
7.220723673147364,
7.297093716861478,
4.042720383770116
],
[
3.488039791201837,
3.5432868880754893,
4.059476813528878
],
[
5.360557939175362,
5.4540373269163345,
4.000961568717552
],
[
8.978824005742375,
7.224783965709631,
5.835177967235089
],
[
5.381761428689083,
3.4100587768685315,
5.947559684397586
],
[
7.085807462027466,
5.4873166238547775,
5.830623535948806
],
[
5.204635824308161,
8.964953048970825,
4.081375121075444
],
[
1.8449560166360026,
5.331954600734463,
4.118436148861865
],
[
3.5222783024923343,
7.273515801807487,
4.030232373743434
],
[
7.08040397865533,
8.904620561908237,
5.882575942527596
],
[
3.390260112915004,
5.558577019805735,
5.817949023348564
],
[
5.231247553614375,
7.1112867198647525,
5.813282432825587
],
[
5.298014560331596,
5.4051273173027266,
7.68329365040882
],
[
7.916207902044245,
8.180617554105723,
8.594587909718488
]
] |
[
true,
true,
true
] |
C53
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__2674",
"CA-9_training__3797"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1001737468108939842952258
|
10017374681089398429522580436507316286731770609046414910173897386807843548417173170730252993414848468256131331084782714808532358168123405381366196341994449
| 2025-04-16T21:13:01
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -643.294752
|
[
[
3.59240922,
2.41392107,
-1.79281633
],
[
-1.52897551,
-0.99191167,
1.37166444
],
[
0.26306323,
0.79421594,
1.51731121
],
[
-3.00648549,
-1.00637127,
4.4792046
],
[
-2.86858196,
-0.85233685,
0.81605399
],
[
1.29139395,
0.44254879,
-0.57300112
],
[
-4.86191566,
1.63204895,
1.19446085
],
[
1.90318736,
1.2170923,
-2.62021927
],
[
-2.63014405,
3.1097138,
-1.88652043
],
[
2.48089383,
1.07932812,
2.11452057
],
[
2.35578723,
2.53854913,
-2.94501826
],
[
-0.67170061,
0.19715179,
1.00095605
],
[
-2.04047663,
-0.79106333,
0.05641461
],
[
1.36056576,
-1.83100961,
5.38974293
],
[
0.59563578,
-0.83975395,
-2.42115618
],
[
-4.35363605,
0.40074334,
-2.41880952
],
[
2.35705653,
3.03808842,
1.19316385
],
[
-1.35272617,
-0.87433989,
1.59426256
],
[
2.94716862,
0.12474193,
-2.3722508
],
[
-1.5578303,
-2.22131853,
1.57632707
],
[
1.99520397,
-2.60420269,
-0.18950763
],
[
0.61827406,
-1.29125577,
-1.39081701
],
[
-0.63480829,
-0.84748035,
4.20681837
],
[
3.54780431,
-1.09621939,
0.57107094
],
[
-1.85592178,
-1.18390146,
-0.69087164
],
[
-1.9682526,
-0.80615946,
-3.01838042
],
[
-4.66011781,
0.83825763,
1.65554812
],
[
0.89438617,
1.60630822,
-1.17024423
],
[
-2.36723577,
-0.89537338,
0.89554672
],
[
-0.33175586,
-0.77571951,
0.346906
],
[
1.55884055,
-0.84506949,
0.52398977
],
[
-0.00911613,
-3.10825622,
1.42881933
],
[
2.5986503,
-1.77905693,
1.16428148
],
[
0.23545409,
1.84637821,
1.34567332
],
[
-3.26190223,
-1.86943971,
-0.32575524
],
[
-0.3518985,
-0.58880997,
-0.14450011
],
[
0.63273162,
0.3603118,
1.90054506
],
[
2.61499902,
-2.28134699,
1.51714864
],
[
3.28426421,
1.49135968,
0.14927589
],
[
-0.52348154,
-1.22725607,
1.62370302
],
[
-0.6019082,
0.98400506,
-0.66128331
],
[
-0.89094194,
-3.326886,
-0.56008493
],
[
1.18957566,
-0.22602866,
0.9316391
],
[
0.5471389,
-4.10061647,
-0.38312801
],
[
-1.68596673,
2.45395656,
1.80305574
],
[
3.67577419,
0.36720351,
3.70112034
],
[
1.09734994,
1.79001082,
-4.34463502
],
[
-1.60514332,
0.71100988,
-0.58067151
],
[
-3.19270459,
0.27368589,
-1.49587049
],
[
-0.60400788,
-1.39769543,
-0.45116144
],
[
-3.23918429,
-1.06595034,
-1.3494738
],
[
-2.80792401,
-1.47195022,
1.8086605
],
[
2.36103057,
-0.13669499,
0.13135777
],
[
2.29386169,
-0.11502368,
-0.91697816
],
[
-0.0313004,
-1.67537833,
-0.8684728
],
[
1.17891147,
3.07513533,
-1.94419094
],
[
-0.37072253,
1.39641089,
-2.01201148
],
[
-0.17450657,
0.64195392,
-0.32373011
],
[
0.42673395,
2.92299241,
2.72933648
],
[
3.55702818,
-1.78935169,
-1.75765722
],
[
0.61683281,
-0.67485654,
-0.58569849
],
[
2.36639484,
-4.20976275,
-2.70002008
],
[
-1.81191891,
-0.34076161,
1.27730546
],
[
-2.17276352,
3.21375269,
0.94541952
],
[
4.04398573,
1.63058584,
-0.37879665
],
[
-2.98234936,
2.65505458,
-1.93837923
],
[
-0.37177369,
-0.20935868,
-2.82839104
],
[
2.14056325,
1.36093792,
-0.36872827
],
[
1.66197044,
2.82986384,
-4.60177706
],
[
0.24176793,
-0.93236603,
1.01303141
],
[
-0.4915611,
1.87691554,
1.94263618
],
[
-0.65465689,
0.96609436,
-0.90594213
]
] |
[
[
-1.442799470427513e-19,
4.758403470212106e-22,
-5.32187676490666e-23
],
[
4.75840133287524e-22,
-5.0254057541319906e-20,
-3.85184701253088e-23
],
[
-5.32187930817207e-23,
-3.851840122547198e-23,
-3.6622797524985436e-20
]
] | null | null | null | null | null | null | 5.852612
| 3.139022
| null |
CO_5031131231317344434128792
|
5031131231317344434128792537072886240398181048756729626978765780403654657531793744075557891647841812736623370461665043597212922025806614460484231641606248
|
5639728139241949726652053401328577954618087707605378168567302525648563090209759920882954217424920984238820983296137705424719910959861985802237273074163037
|
[
[
3.76932627,
-6.52866449,
0
],
[
3.76932627,
6.52866449,
0
],
[
0,
0,
8.36421072
]
] |
[
[
1.3631090353659028,
0.13223163586710474,
2.042618379552125
],
[
5.203409532820766,
-3.3801591750297924,
5.5853646431048265
],
[
5.162028889003876,
-3.4380539354209247,
1.350448576681925
],
[
3.9835747751868,
-5.597750707634737,
5.432787387698016
],
[
3.98851538190194,
-5.622457263237534,
1.4008872765867408
],
[
5.103932640136993,
0.8681591494144194,
5.6034812725980245
],
[
5.267411675167273,
0.8838552992946331,
1.3935095408790579
],
[
6.393342338234611,
-1.3129855260952965,
1.4811089234549042
],
[
3.9684347485176676,
-1.3311865939670322,
5.6105624970356835
],
[
2.573357227804115,
-3.5195171746209564,
5.523026766103417
],
[
2.6107248207143874,
-3.511936742281618,
1.4518663881461762
],
[
3.9225998918475184,
3.0732627831561823,
5.635797906272674
],
[
3.995982078003446,
3.10954120070757,
1.469198287389624
],
[
2.6337165801635063,
0.9513150101701293,
5.532883068373757
],
[
2.6538281597164555,
0.9335503182329046,
1.5250268846824082
],
[
3.978511363821784,
-1.2558716592638128,
1.4358152168481744
],
[
1.3739843709066322,
-1.3716444013783378,
5.618671515686616
],
[
6.468951970056532,
-1.2159760351517415,
5.558942185082453
],
[
1.3231225522564976,
0.19054442664553184,
7.73559670685415
],
[
5.189232342854043,
-1.884081758090944,
7.665514072578664
],
[
5.104484808742285,
-1.9586984521269581,
3.479612531901284
],
[
3.874318591655088,
-4.195106966811625,
7.68612775354021
],
[
3.8982156678877358,
-4.183976377295915,
3.3593897164015782
],
[
5.07762017963053,
2.3606247785841092,
7.682471757034499
],
[
5.133658677900094,
2.370391268941281,
3.541494810344775
],
[
1.4149293559932357,
0.146554089451977,
3.604891763707551
],
[
3.9465668136959486,
0.19613107013626951,
7.656140803477403
],
[
2.6416237597329237,
-2.0463133907293374,
7.718762561790649
],
[
2.6779426883816195,
-1.9922681267814444,
3.462163031855112
],
[
3.9147570546775294,
4.550915003171353,
7.763692090662629
],
[
3.8749913410077577,
4.550828433080215,
3.518174972646879
],
[
2.6408680852023143,
2.435070682757066,
7.697525412562032
],
[
2.5642065098049613,
2.4233973653623,
3.5180248350644545
],
[
3.8974656473465306,
0.1343609597905182,
3.477864997355554
],
[
1.4705113888515036,
-1.2119270227216883,
1.4169214685369809
],
[
6.425980557473913,
-1.249696783102526,
8.262498237392084
],
[
6.383933836011852,
-1.2803661638439738,
3.955005579983314
],
[
5.114039636210846,
-1.9728710728617846,
1.9039475445304945
],
[
3.8216338891275186,
-4.220087856896292,
6.057052513122112
],
[
3.935474478041855,
-4.147217776471288,
1.8579315046859857
],
[
5.133625281669342,
2.3043121747454838,
6.138555891641007
],
[
5.192168685711636,
2.403244618527924,
2.008156158543581
],
[
3.8590332951515096,
0.16766393850058803,
6.083192511748469
],
[
5.210802538593693,
-1.8577587051604234,
6.1310194868559655
],
[
3.976045696735526,
0.14001556667859738,
1.9233370396110625
],
[
2.606046596800902,
-2.013801686155456,
1.8399131546687475
],
[
3.893284371408483,
4.479376313295794,
6.264812983322549
],
[
3.9756176143510418,
4.529067806755241,
1.9812958340900162
],
[
2.723098161684864,
2.376173837653363,
6.164929753599097
],
[
2.6774958724455735,
2.4237467794858056,
1.9851136780731602
],
[
1.46258528726421,
0.2068462407304823,
6.143436074027699
],
[
2.7252378197420293,
-2.031083452780355,
6.073551336977847
],
[
6.407762197426597,
0.15749926489617128,
1.910000138333808
],
[
6.382588374999775,
0.19520713353764396,
6.12188267399176
],
[
1.3818525756424183,
-1.2665277454443906,
4.087948603503889
],
[
5.121487297214688,
-3.4793007319358464,
8.213042248604761
],
[
5.119277077369747,
-3.4522924956670997,
4.061187227663141
],
[
3.890376524657491,
-5.646480137094938,
8.22957143454541
],
[
3.8881966855822876,
-5.708045116802413,
3.8934021643252277
],
[
5.070902561738661,
0.9609266406055972,
8.254196340041949
],
[
5.123944219463999,
0.9026184851789583,
4.03507959853227
],
[
3.860738123730168,
-1.1499530221839138,
8.274896674226554
],
[
3.937465172324831,
-1.2766480241302745,
3.9914096361526132
],
[
2.6545985723127807,
-3.555594574592697,
8.198225216598495
],
[
2.5502713482780344,
-3.4955321017309497,
4.000730043442124
],
[
3.962799605744017,
3.0570464945760514,
8.314478879543133
],
[
3.872994653496013,
3.1088852657862587,
4.128058841443219
],
[
2.5659821640242333,
0.9089161655193023,
8.262348267093875
],
[
2.5983994630508516,
0.8421517574119906,
4.110987654647914
],
[
1.3880208519236972,
-1.2436210120681972,
8.201912746178621
],
[
6.402197126428307,
0.12221881899872589,
3.4175767701910806
],
[
6.416231609702448,
0.17828516161278962,
7.7244810890178055
]
] |
[
true,
true,
true
] |
C72
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 72
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__1903",
"CA-9_training__8127"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1002336394450234236985390
|
1002336394450234236985390207693012821738098939592236008818524021686744559681408841554868207674158512090726569603401047094106648462802970700101963660740175
| 2025-04-16T16:08:33
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -485.440727
|
[
[
-1.92761107,
1.32901039,
0.08745639
],
[
1.24086818,
0.79826538,
-0.40345415
],
[
0.54046501,
0.30237741,
3.68610336
],
[
-2.49011052,
4.07675584,
1.13037698
],
[
-2.31799686,
1.3351853,
4.63427971
],
[
-2.06598713,
0.9630312,
-1.59152063
],
[
-1.36269506,
-4.31996791,
-3.05579931
],
[
1.02659479,
-1.38620528,
-0.41194131
],
[
1.51575979,
-1.6510224,
-1.64364538
],
[
3.3638576,
0.01555203,
1.98938394
],
[
0.92136867,
-0.0646536,
-1.16267495
],
[
1.15161913,
0.58152901,
-0.12942002
],
[
0.69995024,
-1.35079766,
0.57528951
],
[
0.43855683,
-1.45435517,
-1.51090023
],
[
4.97606657,
4.17932603,
5.50395487
],
[
-3.14681539,
2.14531493,
-0.67105256
],
[
1.24755138,
-1.49312599,
-0.86583332
],
[
-2.16952476,
0.48809387,
4.03522333
],
[
1.76125159,
3.46332378,
3.3296259
],
[
-1.74204316,
-4.01369346,
0.69473948
],
[
1.60731638,
-0.99645715,
-0.18447604
],
[
1.91342116,
0.68534217,
-6.43394986
],
[
0.11061317,
-1.57715082,
2.71723878
],
[
-0.56937986,
-2.02385508,
0.45708926
],
[
-2.07393589,
-0.36871281,
0.32812262
],
[
-4.56102559,
-4.10999112,
-5.73275605
],
[
0.0998823,
3.29380757,
-3.52569785
],
[
0.42717935,
-2.70167816,
-0.072807
],
[
-1.16823238,
1.2429381,
-3.05568516
],
[
-0.6608791,
0.32162475,
-0.87789333
],
[
2.3095927,
-0.49137345,
3.44307355
],
[
-0.46736921,
-1.26010045,
-1.29760783
],
[
-1.96510842,
3.92775686,
-1.49723897
],
[
2.31208273,
-1.38871321,
0.92653011
],
[
0.0590845,
0.98834449,
-3.1518521
],
[
0.38942896,
-0.53554678,
-4.86983735
],
[
0.82409466,
-1.94646608,
1.11212355
],
[
0.44937119,
-0.64756112,
-3.24743557
],
[
-0.01452135,
0.31678973,
2.37946576
],
[
3.15254374,
-3.26508006,
1.28869091
],
[
2.86481012,
1.28447155,
-3.60379664
],
[
-1.75876998,
1.12081848,
-0.0278437
],
[
-0.96169274,
-2.10255397,
3.32288032
],
[
-1.35708414,
0.3732192,
1.37278179
],
[
-2.41399786,
2.36192086,
1.10630367
],
[
1.18344187,
-0.24918716,
-0.79156524
],
[
0.61923847,
-1.74389022,
-1.81158549
],
[
0.74716933,
0.27240626,
-2.8222285
],
[
2.01514557,
4.84097146,
0.47469848
],
[
-3.41893874,
1.1471426,
3.88203319
],
[
-1.0429578,
-0.72258838,
2.94485602
],
[
-1.5697096,
-0.28608651,
-0.56847465
],
[
1.16865018,
0.30421635,
2.00730262
],
[
-0.85607985,
1.15462806,
-1.15966946
],
[
0.94553514,
-1.16336347,
2.74895391
]
] |
[
[
-6.936805387991572e-24,
2.2233299457851992e-21,
1.0829735666753733e-22
],
[
2.223330231914756e-21,
2.8655357936213403e-22,
-4.088085008178379e-21
],
[
1.0829729975831397e-22,
-4.088084473256723e-21,
-1.745521367811867e-22
]
] | null | null | null | null | null | null | 8.515957
| 3.404763
| null |
CO_6592752135727631436935479
|
6592752135727631436935479823381479096209186290810294489898641881962285765032087216583681013705112335716932459816619213593059943893304259230650910093933767
|
1920730222496336737083761769797974314692839532360255319236115917772742759683586520612010472971621683327237310556897111720053525102903215925491485361712970
|
[
[
16.78857811,
-0.22609291,
-0.23294076
],
[
-0.23215881,
17.71833972,
-0.00339559
],
[
-0.08818828,
-0.00048161,
6.46264365
]
] |
[
[
12.236697284847734,
10.605833132236802,
0.5886647290637036
],
[
5.212770186118602,
8.428653849863498,
5.70319545192687
],
[
5.40496465984572,
10.416334453144199,
2.337167279577768
],
[
5.478064240989416,
9.245484624463575,
3.2829376748706793
],
[
5.924500357959099,
7.243768471877924,
5.226973868102517
],
[
6.5332099595227735,
6.292791736843507,
6.240623727874878
],
[
5.488302355607923,
10.114264243903248,
1.0424637303792916
],
[
5.830605143606765,
7.987061005897952,
2.9330934884049347
],
[
6.475952407701935,
7.2891248756822815,
4.013735862876055
],
[
7.5585810229908805,
5.7650782465065875,
5.49992493574651
],
[
8.769735652105773,
5.962456720344317,
0.09477532967306583
],
[
5.713935712004145,
7.576130372611163,
1.593189109266724
],
[
5.177026220527323,
9.537085016567893,
4.6514644551513555
],
[
7.649911086902359,
6.314884598545553,
4.009095453377436
],
[
10.93252693281092,
7.103315308891771,
0.4761252633116107
],
[
6.4592349767599515,
6.376167055364335,
1.2221284881319328
],
[
7.3112747206899975,
5.889043765018368,
2.218294529659262
],
[
9.174130251035342,
6.381846345794432,
3.6931274211133744
],
[
10.117103082796714,
6.663834904227025,
4.6563163450396905
],
[
11.788010951952305,
8.348573607555947,
0.07524667888664702
],
[
8.537883665334965,
5.922302614256159,
1.5400149024790042
],
[
9.623642592301115,
6.215665649771891,
2.4738129555577633
],
[
11.185451592577254,
7.598206068031781,
4.223949583871617
],
[
11.80183407294486,
8.560520063581736,
5.160960082988027
],
[
10.890623290973755,
6.841181092624833,
1.927097585557839
],
[
9.916610212989857,
6.647508999237012,
6.1512324026441085
],
[
11.555739170360381,
7.637173479958468,
2.9186564766905194
],
[
5.697842439276513,
11.79523346906332,
2.802789124003882
],
[
5.437880557607038,
8.650512439779074,
0.6929243707089554
],
[
12.223348345230075,
9.80980246369587,
4.722062454227932
],
[
11.959663992690844,
10.847134782928105,
5.616489638171538
],
[
12.203190222207592,
10.126757829906479,
3.3706019219712586
],
[
11.441872378677202,
12.029921382579621,
5.187018556801105
],
[
10.635972700140922,
12.864524242854047,
6.033275789883822
],
[
12.15556441471879,
9.256594050183846,
1.1053870128908634
],
[
11.894422063636279,
11.45424582176578,
2.9732518832562556
],
[
11.320803412168813,
12.396874151781427,
3.798260706747702
],
[
9.46158425308452,
13.47536051214117,
5.56936139571768
],
[
8.440793807102429,
13.454924912495148,
-0.10357834853953368
],
[
11.752456196123992,
11.667020668442344,
1.4787241621772693
],
[
6.400780974195003,
12.546336231992147,
1.8577698766059545
],
[
10.26371106606588,
13.1362153576681,
3.260711615627626
],
[
7.058920464548489,
13.1052790822541,
5.924434439220922
],
[
6.362184840209311,
12.234899955446993,
0.3971532395431734
],
[
10.998325454387327,
12.651235696162205,
0.932132399755576
],
[
10.024801396404563,
13.20174800595118,
1.8602175749167884
],
[
7.826093626359317,
13.490831103165387,
3.6680596309465354
],
[
6.799060928583936,
12.958464215232112,
4.611957970377052
],
[
5.609803361026308,
11.00907487621124,
-0.0336531445648821
],
[
8.777884488906258,
13.359931950098769,
1.246066499905321
],
[
7.642004807649293,
13.301644797517273,
2.189977459171721
],
[
5.909574265839448,
11.940133235221044,
4.183921375142926
],
[
5.349282917117385,
10.880695021236866,
5.025047450512122
],
[
9.203926427164104,
13.445227877692565,
4.173213780917454
],
[
12.012924225666293,
9.010816496774252,
2.4307576764491423
]
] |
[
true,
true,
true
] |
C55
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 55
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__3590",
"CA-9_training__35455"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4933067782702170267534526
|
4933067782702170267534526946682082968901162261164769888443820876912113872481482580770937038869847350662086268577826028304392764448833407715195377937236632
| 2025-04-17T18:16:17
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -509.29229
|
[
[
-0.73748379,
1.73983125,
3.29417766
],
[
-1.08211526,
-0.79274143,
2.04210572
],
[
-0.52429277,
0.82399311,
-0.68822119
],
[
1.94994888,
2.91607584,
-0.20018434
],
[
-3.30030774,
-1.01408218,
-1.37170555
],
[
-0.11730548,
-0.65943196,
3.23089011
],
[
-2.52570059,
1.06774716,
-1.0808114
],
[
1.55911187,
2.6835365,
-1.17897774
],
[
2.81197472,
-1.49265716,
-1.21759441
],
[
-3.19728663,
1.46177711,
0.68086934
],
[
2.0891377,
-1.22223469,
-2.70425315
],
[
-1.55932865,
2.40552827,
0.85714224
],
[
-0.6380754,
3.31705117,
1.20084649
],
[
1.15364255,
0.05725935,
2.77374208
],
[
-0.77350809,
1.91535301,
0.94872242
],
[
-1.29804156,
1.26311334,
3.29539845
],
[
0.72825792,
-2.5063205,
-2.01553509
],
[
0.16246764,
-0.30110452,
0.33734183
],
[
2.78300094,
1.84842013,
-3.36853582
],
[
-0.84341902,
-1.63608488,
-0.71080485
],
[
-4.5341033,
1.58825413,
2.15748153
],
[
3.26824651,
-1.89565099,
2.35094847
],
[
-3.42972717,
0.93199361,
0.75871214
],
[
0.45490937,
-0.20776847,
0.87644653
],
[
4.61326491,
-1.08662618,
-2.32753307
],
[
-0.50936628,
-3.63210093,
-0.08932158
],
[
1.14599716,
-0.51173764,
2.00494298
],
[
-0.11548808,
-2.23436466,
-4.21503038
],
[
-3.38054908,
2.41073008,
-3.52339921
],
[
1.00517046,
-1.36877544,
-1.3955672
],
[
-0.38102667,
1.31024354,
-2.7688565
],
[
0.74675572,
-0.79633716,
1.03074371
],
[
-2.10224961,
-0.51533943,
-0.60433711
],
[
0.52333213,
-1.12174751,
-1.21937709
],
[
-1.67312609,
-0.3716833,
-1.45999488
],
[
-2.18266594,
2.89229164,
-1.57027005
],
[
2.41058008,
-2.7179217,
1.12805581
],
[
2.49811275,
0.67658077,
1.43172002
],
[
2.17285723,
-1.59617264,
0.20174565
],
[
0.18219382,
-1.87037921,
0.11970681
],
[
4.62546131,
0.0838612,
-1.62091841
],
[
-0.80349263,
-0.71813713,
1.66690135
],
[
-1.1737786,
0.43174725,
-1.64044772
],
[
-1.70976699,
-1.63212522,
0.34833907
],
[
1.49835906,
-1.6660319,
4.40090551
],
[
0.09992371,
1.21942053,
2.04209087
],
[
-1.23085101,
-2.51131449,
-2.37242138
],
[
1.44475715,
1.03436482,
-0.78441109
],
[
-0.76614321,
3.54056286,
1.46283977
],
[
-1.14034797,
2.47347268,
-0.98810886
],
[
0.64729366,
-2.43455249,
1.90555326
],
[
-1.20782888,
0.29801266,
0.05851571
],
[
2.47486098,
-0.02890121,
2.62900077
],
[
0.3466782,
-0.94884881,
2.08469725
],
[
1.20898764,
0.99777092,
-1.32575648
],
[
1.14416013,
-1.1435821,
-1.03373245
],
[
-0.79421909,
0.36602305,
-0.62615249
],
[
-2.40571764,
-0.90864423,
-2.14635096
],
[
0.38793168,
-0.21169003,
-1.07186192
]
] |
[
[
-1.6583656402385856e-29,
-5.409134896648225e-24,
-1.3219249603243627e-23
],
[
-5.409377164667512e-24,
2.8797603469340226e-24,
-3.618611712290513e-24
],
[
-1.3219212699474805e-23,
-3.618820363786678e-24,
-7.757023424598034e-24
]
] | null | null | null | null | null | null | 5.445555
| 2.985307
| null |
CO_5997838590632201354697857
|
5997838590632201354697857359638497333016139145712310946798463791294884715312482764612217882026129250589703022956646816965346915907106668272758059764143516
|
3519819860485803679216882169900673071231286195012277456263482743488769093798563815854565390496442467317810806740099650549386088219479322088753968064888518
|
[
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] |
[
[
11.5051665,
8.05962826,
10.59589056
],
[
11.25084446,
5.96072853,
9.06391482
],
[
10.482719179999998,
5.43778626,
8.0065784
],
[
10.64121018,
5.88657351,
10.43914376
],
[
9.16933199,
5.1525478499999995,
8.31433484
],
[
8.00958587,
5.36299595,
7.33639403
],
[
10.7034533,
6.25060964,
6.80659158
],
[
9.49400122,
6.548744760000001,
6.00254972
],
[
8.131323720000001,
6.15517912,
6.25214202
],
[
5.67391082,
8.4944835,
6.99810117
],
[
6.0332989800000005,
7.2120922400000005,
6.694001770000001
],
[
7.1801941199999995,
7.07986658,
5.81869132
],
[
6.2465259,
9.62723872,
6.544886099999999
],
[
4.96123784,
7.12978402,
8.75422973
],
[
5.85256399,
10.721917,
8.71628913
],
[
4.9813383,
8.48695131,
8.23516618
],
[
6.36174289,
10.87974194,
7.46275163
],
[
8.43556286,
11.91589143,
8.26800967
],
[
7.78837388,
11.76024062,
9.68031986
],
[
6.5089147800000005,
11.33024806,
9.888477550000001
],
[
7.75861793,
11.380766280000001,
7.191602479999999
],
[
9.587935569999999,
10.422884280000002,
6.048809100000001
],
[
10.52036449,
10.94188459,
7.15052878
],
[
9.87505129,
11.661825409999999,
8.25843017
],
[
8.201987619999999,
10.661084030000001,
6.12858636
],
[
7.89304662,
8.34532924,
5.38391428
],
[
9.29919975,
7.95078406,
5.39855842
],
[
5.04890463,
9.62307457,
9.1886003
],
[
10.16843644,
8.921138280000001,
5.92535561
],
[
5.74946409,
6.392037230000001,
7.82617355
],
[
5.22601369,
6.87559475,
10.19825597
],
[
12.044705870000001,
8.28609019,
9.324712499999999
],
[
11.395492019999999,
6.85764309,
11.244284839999999
],
[
11.9235926,
7.1516625099999995,
8.578798059999999
],
[
11.58409138,
7.36303932,
7.20894027
],
[
11.84995217,
9.60250559,
8.9051525
],
[
11.38046997,
9.90706178,
7.5606177400000005
],
[
11.20618954,
8.67006936,
6.75877721
],
[
8.63852314,
8.08614928,
12.02432559
],
[
9.48089473,
9.29086533,
11.66793147
],
[
10.628260090000001,
9.25618516,
10.95302758
],
[
11.07509217,
10.29494976,
9.93097755
],
[
8.666885599999999,
10.460528400000001,
11.51467647
],
[
6.82316522,
5.559199919999999,
8.15877192
],
[
8.91953807,
11.39349333,
10.38734374
],
[
6.991966039999999,
6.4578393,
11.605947259999999
],
[
6.32746953,
7.75140534,
12.06382339
],
[
8.3995096,
6.60175586,
11.673443209999999
],
[
7.37696385,
8.5794665,
12.18523195
],
[
7.32757443,
9.94155563,
11.75992612
],
[
5.33902595,
8.08596959,
11.01910063
],
[
5.31016335,
9.37883642,
10.53329741
],
[
6.21690136,
10.39517513,
10.93830048
],
[
8.506417160000002,
5.269294159999999,
9.585816860000001
],
[
7.04999197,
5.25347294,
9.541489700000001
],
[
9.18989621,
5.82320074,
10.71498355
],
[
6.301245499999999,
5.90280494,
10.53968703
],
[
10.257952659999999,
11.40819663,
9.71080885
],
[
7.3739659,
9.57395647,
5.751728150000001
]
] |
[
true,
true,
true
] |
C59
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 59
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__3619",
"BB_training__7457",
"RR_validation__994",
"CA-9_training__4990"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4937684698532559299727005
|
4937684698532559299727005426376879187863397308388032609241293897365872702717312572397382889354305024024100501138952362263183317647530113014606390760426993
| 2025-04-16T15:40:19
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -397.85194
|
[
[
0.02353589,
2.54364033,
1.88415917
],
[
-0.1465759,
1.02462812,
-1.83471104
],
[
1.33759616,
1.97736633,
1.69843372
],
[
-1.89040695,
1.40785455,
-0.10236113
],
[
2.68815627,
-1.11180014,
-2.28095141
],
[
1.6741013,
1.80388563,
0.898189
],
[
0.72055925,
-1.33137046,
-1.55314708
],
[
4.07457921,
2.23157322,
-2.6703431
],
[
0.55305067,
-1.54778154,
0.87383086
],
[
-0.2213495,
-1.52951885,
1.13104423
],
[
-1.14664509,
0.64121629,
0.97977792
],
[
-3.12453908,
-3.95152033,
0.09480107
],
[
-0.4164856,
-0.43656797,
1.86055347
],
[
-1.07657706,
0.86217385,
2.77266371
],
[
-0.1908318,
-1.64388098,
1.59798418
],
[
-0.9564898,
0.19760865,
1.65607884
],
[
0.33823064,
1.93277934,
1.04491072
],
[
-1.30481526,
-1.95646726,
0.15434135
],
[
-3.13246585,
0.78414287,
-1.6379719
],
[
-7.02289678,
4.22921464,
-1.54161624
],
[
1.56673167,
0.7462596,
-2.79127228
],
[
4.45265197,
-2.66669569,
3.69276329
],
[
-2.30312594,
2.44363264,
-1.81938561
],
[
1.1965175,
-0.4949251,
1.02100268
],
[
-0.26529852,
-0.13013245,
-2.6868294
],
[
-2.7016218,
0.3062048,
-1.3533941
],
[
1.83455657,
1.13176845,
1.36320808
],
[
0.49366339,
-0.51507616,
-0.05962651
],
[
-3.24182936,
1.67158916,
0.44730148
],
[
0.0611828,
2.46539025,
0.83069234
],
[
2.43956853,
0.3026466,
-2.62999711
],
[
1.51179264,
-0.1771311,
1.68557567
],
[
0.92267084,
0.56476537,
2.22054587
],
[
-2.22509178,
-0.53261942,
-1.51913825
],
[
3.34539198,
3.26630595,
0.21370541
],
[
-0.97537655,
-1.67034612,
0.4907248
],
[
0.5387615,
-1.87287635,
1.29032443
],
[
-0.63490265,
-1.23864052,
-1.06729322
],
[
-0.62648744,
-0.32776061,
0.46152468
],
[
0.35255649,
-0.91009793,
-0.70211781
],
[
-1.03377711,
-1.21126854,
-3.26373933
],
[
0.43579298,
0.27521782,
0.45516661
],
[
-1.62409602,
-2.97624111,
-1.44675825
],
[
0.44672628,
0.05419978,
0.8616543
],
[
4.0060357,
-1.07995857,
-0.08991516
],
[
-0.65576698,
-4.49656087,
-0.82195729
],
[
0.79131192,
1.39277769,
0.94436602
],
[
-0.16622949,
-2.00201989,
-1.10941403
],
[
1.24982697,
3.13492108,
0.24358437
],
[
0.02691405,
-1.58123576,
0.11409673
]
] |
[
[
3.604066690824456e-24,
-1.5942959404762074e-21,
8.970177026568834e-22
],
[
-1.5942931012348777e-21,
-1.3242777003231334e-20,
-6.407221072237674e-22
],
[
8.970191306426146e-22,
-6.4072662323200515e-22,
1.2908209221897253e-20
]
] | null | null | null | null | null | null | 8.341697
| 2.837113
| null |
CO_8729950090596437167206822
|
8729950090596437167206822814193255525198530038492431106772093550759937531174022306106222286004998000145596872957848264413514084024362641389841908931461335
|
425620476486172806052852316215281047068146270226871682815726348224515128481286542341438218123626846491386295485298098803825780231518009203755735307600771
|
[
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] |
[
[
9.076358637436122,
8.145937200507145,
0.671345875458265
],
[
6.382153150205669,
9.728823993513346,
8.501507510773246
],
[
1.153954893474621,
2.892965211867185,
9.450938047355585
],
[
6.134936146624121,
5.728023543797199,
4.664951724435783
],
[
9.62826183209425,
9.57411165409942,
3.0189516993936025
],
[
3.1824415656026037,
8.725394538091027,
4.746086076083961
],
[
1.7982738350957346,
8.026922521172912,
2.842823301568936
],
[
6.101373598432354,
3.2375576441978944,
1.3102763345715263
],
[
9.829486061903943,
9.234768234144349,
1.533634354475216
],
[
0.259390268430937,
1.1431121896716692,
9.826054657060803
],
[
8.492122849312365,
1.6160172435462303,
6.8870457188662995
],
[
7.672423013827349,
4.9570284568254035,
0.23677572599008304
],
[
6.816168815982026,
3.948267965403846,
0.5226707145181411
],
[
8.030467320428704,
0.5215624464832915,
4.777637996474291
],
[
5.435481145013417,
0.1373947646950305,
7.444077837720322
],
[
4.103419395957515,
2.958613883025892,
2.7880493044440615
],
[
4.224477272765894,
4.166439214975142,
3.5470085985592514
],
[
3.3214758036999497,
3.8953626282739076,
0.1338482670207235
],
[
8.636933308873955,
9.119893399988161,
9.75933308493516
],
[
0.9319306316404561,
9.042141998301945,
2.694491021355
],
[
0.7634718922039021,
2.146560427604628,
6.4783062171585275
],
[
2.7797184617185624,
7.9197242389858715,
3.7124060884820738
],
[
3.749457687839535,
2.7671742422839936,
1.0231488936430442
],
[
7.478230336578796,
9.3845009103778,
8.943822348765137
],
[
0.643321370510686,
2.484700068460096,
5.084372480280562
],
[
0.9997387919881356,
2.487772008019778,
3.714812048169737
],
[
0.5898924209431156,
6.528855048551696,
1.1657281308101242
],
[
4.919916114029269,
6.437476635673794,
4.353285332981414
],
[
4.213833283929255,
0.7920982367477971,
7.545774242986858
],
[
0.9212968333149105,
2.0622956908184404,
0.6745069320365251
],
[
2.823081584093565,
2.513769900050479,
2.2199609805889917
],
[
9.624069335942222,
2.8315680818806603,
4.056736464826539
],
[
9.666220386938987,
2.0473586994164465,
7.312015307908189
],
[
4.192406535472565,
8.959871104945982,
5.536626962960017
],
[
8.398774670584368,
5.896815472983705,
0.11342688241823752
],
[
4.980411483691035,
2.721342618457169,
1.7282460415622396
],
[
2.2248529254484892,
3.8054604408068884,
9.429973668362997
],
[
5.301993542159808,
4.8087501263760775,
4.17406061829602
],
[
1.724550382779483,
1.6705497655209895,
7.431981301425044
],
[
8.746013338869199,
0.09038653646485051,
3.8826113016874193
],
[
7.845226008105637,
1.0267823103825562,
6.035873089312381
],
[
5.045328735911391,
9.226778074191664,
6.459996266491722
],
[
1.4777488922924038,
7.186685109277556,
1.801995869318967
],
[
0.553813915488064,
1.8611604781203526,
8.524652958860651
],
[
2.9637691826622636,
1.2055773251835287,
7.512732310023578
],
[
9.339381423443827,
6.855022737105347,
0.6132598623211936
],
[
3.370591969121808,
5.29264634581324,
3.387729411571089
],
[
3.6548640688048195,
6.667800469351378,
3.8188181028034105
],
[
9.604394656044729,
9.968536085302786,
0.25132847517968754
],
[
1.4952973520224357,
2.414672175019629,
2.285131596889071
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__11072",
"BB_training__4733",
"RR_validation__83",
"CA-9_training__19661"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4930341618108953018243117
|
4930341618108953018243117242890555563920548278084132648229981758375130501577021549659847218557638945194435292195400054692424441989926616233489320321090889
| 2025-04-16T18:47:35
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -400.872105
|
[
[
-1.33747064,
-4.31986713,
-1.66425227
],
[
3.58306918,
-1.65861625,
0.92949105
],
[
-3.25583056,
1.53150336,
1.39747551
],
[
-1.28954278,
3.36651263,
0.03280133
],
[
0.25321042,
-0.62483197,
-0.2453594
],
[
1.78902715,
0.63075951,
-0.77628013
],
[
0.21486062,
-0.10104345,
1.77339257
],
[
-2.8584314,
-0.40251359,
0.46277649
],
[
3.52770591,
0.86525193,
3.62055001
],
[
1.90452583,
3.03810939,
0.83193683
],
[
0.51173553,
-0.31921176,
-1.86523524
],
[
-2.35210701,
-1.7573556,
0.84133981
],
[
1.706077,
0.72999125,
0.36560719
],
[
1.03920821,
-1.24217793,
0.67936536
],
[
1.02345139,
0.74630784,
2.1475884
],
[
-0.7555336,
0.95145131,
2.97768717
],
[
-1.34659441,
-1.46187314,
-1.78543111
],
[
-0.8324104,
0.23022788,
-0.94958086
],
[
0.1202987,
-2.44042221,
-2.66212254
],
[
-1.47269109,
0.71384663,
-1.49537851
],
[
4.12366339,
-1.29298106,
4.86030276
],
[
-1.78989855,
-1.63256317,
-0.62319255
],
[
-1.05074366,
1.4301228,
-0.8641796
],
[
-3.22700516,
2.37108167,
-0.69957065
],
[
-0.66396456,
0.52182171,
1.50663936
],
[
-0.8059323,
-0.49474292,
-1.8003163
],
[
-2.60066909,
0.54517959,
-2.06700789
],
[
-0.90674808,
-0.06873245,
-0.63450514
],
[
0.25698947,
-1.06758429,
0.00337216
],
[
0.56302808,
-0.36400619,
-2.99094911
],
[
-1.07579018,
-1.33047016,
0.65323635
],
[
0.02075883,
0.02736361,
-0.65301041
],
[
1.63928349,
0.45779038,
1.42017951
],
[
-2.16394889,
-3.30450222,
-2.39382878
],
[
1.49759853,
1.57241336,
-0.06499733
],
[
6.3977349,
-0.28174443,
-3.55421285
],
[
-0.07814466,
-1.97686645,
5.19340709
],
[
-1.19372449,
-2.41938565,
-0.79958364
],
[
-2.74995792,
1.02227937,
-1.89173833
],
[
0.41827801,
0.97784349,
-0.13153157
],
[
-0.19553779,
-0.30162036,
1.47696707
],
[
0.80265383,
2.54902972,
1.65171763
],
[
2.22223544,
2.19076362,
2.63633826
],
[
-0.37229194,
-0.8831644,
-3.57029468
],
[
0.86166579,
0.30878087,
-4.62888369
],
[
-1.26469635,
1.32158517,
0.43817872
],
[
0.78299955,
1.26657032,
0.35438805
],
[
1.84419639,
1.38524639,
1.01271593
],
[
-3.56558339,
-2.58379784,
0.77165944
],
[
2.10088985,
1.57782377,
0.77196644
]
] |
[
[
9.556204155331524e-20,
-3.584688704457334e-20,
9.00395273571217e-21
],
[
-3.5846938367993395e-20,
3.089183064239808e-21,
-8.793277528590327e-21
],
[
9.003954380956666e-21,
-8.793312655023027e-21,
2.2137284181080262e-25
]
] | null | null | null | null | null | null | 7.324126
| 2.925657
| null |
CO_1064474938206676875253751
|
10644749382066768752537519899529063300440246504660271618251905380387027664155502489581927415739722457300549168067852338831725357472612612952635030406910918
|
7593462393175271409720583084981122515008029506491706626714765952047835848114551726063318184615893406803412045885649056083325779148148712594047825165511804
|
[
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] |
[
[
9.034926816727186,
7.659414326882277,
9.937906805794258
],
[
5.937894721990217,
9.286264783069166,
8.006175939378194
],
[
1.5080517757250402,
1.579820548143894,
8.844965699256516
],
[
6.084559155221933,
4.793789656835782,
4.453020064862548
],
[
9.960589984324534,
9.022348129387451,
2.950110001425755
],
[
2.9852545765112244,
8.14514363943252,
4.076141395900984
],
[
1.744779546368803,
7.170258105302611,
2.0607228553661154
],
[
6.13006528213561,
2.6156645207484717,
0.7373521136679705
],
[
9.782715712172905,
8.439529921282306,
0.73896990725747
],
[
9.79336149933503,
0.7843249748302396,
9.782534680740547
],
[
8.342875820867375,
1.6146013619461321,
6.4574191661618805
],
[
7.682914844346392,
4.149593301068698,
9.356933679638777
],
[
6.720431961472436,
3.268884074553549,
9.845228902938056
],
[
8.312889642534394,
0.746220355993168,
4.005930273074787
],
[
5.019186178585957,
9.587142620299137,
6.999346549808761
],
[
4.0114048753920715,
2.334038956740495,
2.2764203084161
],
[
4.17037475039647,
3.4539931100463495,
3.2285228569512068
],
[
3.735453328016494,
1.3700887401761175,
9.279172586976324
],
[
8.088214948653304,
8.889908350850934,
9.60974307585701
],
[
0.6670036187559606,
8.197929887452432,
2.0051571953990743
],
[
1.4721814763985948,
2.3378159397980522,
4.866893985649647
],
[
2.830056988936723,
7.150891338691279,
3.1302826334567415
],
[
4.008784415436598,
1.106468710292785,
0.55492128436017
],
[
7.073774845808945,
8.915464554160634,
8.634766126848177
],
[
0.8286856683156695,
2.484939545470781,
3.714514725022553
],
[
0.8063762417657765,
1.9699659637579148,
2.502663941377625
],
[
0.551230920646903,
5.720031885239941,
0.37650971251581455
],
[
4.926121935470964,
5.632157409666488,
4.084410695932039
],
[
4.08430889072808,
0.6080246371076221,
6.642966193817738
],
[
1.091139783841597,
1.1853671439187936,
0.27501382054107854
],
[
3.012722299906634,
1.5628955079160223,
1.5992684392160843
],
[
9.617879799336883,
2.6309967441297193,
2.9535378096179206
],
[
9.042752030269924,
1.6012810651569516,
7.49648763627162
],
[
3.7146391092020705,
8.921606834768454,
4.774635991794659
],
[
8.368184754422613,
5.161534231020987,
9.383030779292179
],
[
4.8892029126646825,
2.020205882795205,
1.3280471872201172
],
[
2.765113061554977,
1.7844970633537707,
8.230242899151648
],
[
5.255675771009664,
4.024743055529151,
3.812857353162806
],
[
2.284375301114816,
1.9416435362213227,
5.7970003159905135
],
[
8.992452167049734,
9.683670638116034,
3.426525586464883
],
[
8.17829067452982,
1.2881887014983633,
5.144968755983543
],
[
4.226444740755643,
9.423089278770874,
5.847010648807297
],
[
1.423172211436241,
6.127033704992414,
1.1168321603534517
],
[
9.955178623120206,
1.5961430494266495,
8.608084371597558
],
[
3.034668964243011,
1.5083654836155502,
6.930569691465418
],
[
9.330310569780428,
6.1328744663602475,
9.74729309598575
],
[
3.288247344420878,
4.521448147968385,
3.0675906092126053
],
[
3.5749761565330753,
5.826147775297753,
3.4071768031084213
],
[
9.211027340506805,
9.672466370983225,
0.17464937501858
],
[
1.6096129069521656,
1.3423979245133488,
1.520129129881789
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_validation__2534",
"BB_training__13841",
"RR_validation__71",
"CA-9_training__488"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4921267341266038149719765
|
4921267341266038149719765025022840677704139479851700812772649179858265366875599688061235152438634404055812122499497538097681382840259140409943091225600870
| 2025-04-16T17:59:53
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -438.544544
|
[
[
-0.18813081,
2.4984241,
-0.95142998
],
[
1.95179264,
-0.17006679,
0.61689518
],
[
3.38290777,
1.80349731,
-0.18623304
],
[
0.12455159,
-1.63076482,
-1.74626673
],
[
1.72755075,
2.29265102,
-0.84756878
],
[
1.25835405,
-1.18727065,
1.47518661
],
[
-1.92085179,
0.7821144,
0.42005187
],
[
-0.09461297,
0.80377063,
1.70302343
],
[
-1.39741,
2.33805175,
0.23290332
],
[
0.55205505,
-0.0035727,
0.34969266
],
[
-0.66204942,
-2.98894687,
-1.89406635
],
[
-0.09083852,
-0.37376574,
0.35463688
],
[
-1.0047734,
-5.63139137,
-0.27887862
],
[
1.58765843,
2.27746957,
-0.45437429
],
[
-5.1728233,
2.331002,
1.56694085
],
[
3.92896576,
-2.14956999,
-0.3960626
],
[
0.7308411,
3.75407507,
1.53363427
],
[
-4.08503471,
-0.63366382,
-0.85941649
],
[
-1.93280814,
-1.12028182,
-3.51835951
],
[
-3.48558806,
1.49863257,
-1.83713494
],
[
-2.21997931,
-0.55465191,
1.99097997
],
[
0.39934773,
0.62361576,
0.76356354
],
[
-1.30776951,
3.08381708,
0.01764105
],
[
-0.23782378,
-2.50130191,
1.65899837
],
[
2.58965727,
1.09120756,
-0.79891454
],
[
0.64917038,
0.48265164,
-1.40461235
],
[
1.37560468,
-2.48545336,
0.187517
],
[
-2.62069451,
-1.29022582,
-0.77064331
],
[
0.1381363,
0.06156903,
0.94449899
],
[
-5.55301977,
-0.12131056,
0.01743766
],
[
-2.26737014,
-1.65852228,
0.92611586
],
[
-0.85949305,
1.30640891,
-1.15649875
],
[
0.91740408,
-3.35303847,
-0.72216257
],
[
0.66841163,
0.28376341,
-1.20480029
],
[
-0.95814481,
-1.62557095,
0.93816109
],
[
-1.26511082,
-0.21293424,
-0.08487144
],
[
3.41875213,
1.81689356,
-0.49101476
],
[
-0.1901854,
1.62857894,
-0.19879965
],
[
1.47679711,
0.46752599,
-0.62220656
],
[
1.30109157,
1.87454226,
0.39808056
],
[
2.71747682,
1.18679922,
1.63155443
],
[
-4.42360312,
-1.6508276,
-0.84278925
],
[
-3.71576153,
-0.46580219,
-0.10676692
],
[
0.76200135,
0.59251171,
-0.55531328
],
[
3.58490728,
-1.65134304,
2.3776799
],
[
2.55419049,
4.31222798,
2.20862521
],
[
3.33913649,
-1.50398721,
0.25454171
],
[
3.72289438,
-0.25445954,
-1.60289194
],
[
0.79423501,
-3.97311643,
0.96379197
]
] |
[
[
-6.1152379758462774e-24,
4.1492725540436855e-26,
7.465569074523589e-25
],
[
4.13149897842831e-26,
-5.62255609274898e-23,
1.1046280514997917e-25
],
[
7.464951422098053e-25,
1.104479485101881e-25,
4.468046583667672e-23
]
] | null | null | null | null | null | null | 5.886168
| 3.032374
| null |
CO_1280775943579873792949773
|
12807759435798737929497739232665228431446028388095145352813358108914151940977278895045396280598443814559527877149186490713379161014693108785987458501916807
|
12758128247081270646240066743946954568380868339468065468305243142322450862707488648096265267460450854679867361789959677239402696735532577523258370962917323
|
[
[
6.26941555,
-10.64660753,
-4e-8
],
[
6.08588066,
10.5417077,
2.9e-7
],
[
3.1e-7,
2.4e-7,
15.06497686
]
] |
[
[
0.9663179125865181,
-0.5700549410378751,
7.563686501282337
],
[
3.227937041037038,
2.3873056327433906,
7.402960464905881
],
[
4.520348926069555,
4.422115679932101,
7.326806763953246
],
[
5.855906587138605,
6.553434796263654,
7.351916525557532
],
[
7.114373016640341,
8.569395479042996,
7.478319723236571
],
[
3.470878572139961,
-1.8546625698996404,
7.425977578583969
],
[
4.673539375406877,
0.28988908543564257,
7.597644554676055
],
[
5.728055173841042,
2.295674188679249,
7.310596388007414
],
[
7.027270994863561,
4.382250018460729,
7.2828930094384035
],
[
8.370426644197712,
6.526308100379351,
7.279397092036792
],
[
4.7402401532689495,
-3.959440754277775,
7.754371318718759
],
[
5.986928521890408,
-1.7371785877646184,
7.598326842300667
],
[
8.149230796356076,
2.2715851756499874,
7.3961465236363715
],
[
9.463736285773214,
4.316200271455184,
7.403487143239818
],
[
5.994210231127387,
-6.170408822132908,
7.310400867328873
],
[
7.1080158966785385,
-3.928531933414558,
7.5933388167804745
],
[
8.423298619127289,
-2.023172659826045,
7.311611603668267
],
[
9.631504958011734,
0.18122952260148534,
7.477358798158875
],
[
10.729009536919909,
2.263824314111128,
7.541368433496324
],
[
7.143806064746058,
-8.360831099365797,
7.445979621991608
],
[
8.381556629747337,
-6.133396469935537,
7.178631480836816
],
[
9.604243525920579,
-4.116830627705296,
7.295714277912887
],
[
2.200227960546988,
0.12766213259529868,
7.598313386717065
],
[
10.87420617569113,
-1.9659138422619487,
7.273916220040837
],
[
10.798012671162233,
-0.5939808925343668,
7.433104084333721
],
[
8.337662199910573,
-4.741732257433252,
7.423630358191526
],
[
2.0582804215579134,
1.6262428361619252,
7.502458123315064
],
[
3.3185405708975035,
3.8037284081618936,
7.314777797661198
],
[
4.583334185694483,
5.8431851900685725,
7.239171858777854
],
[
5.938566634678227,
7.938035768012929,
7.341588754163696
],
[
2.306756282407834,
-2.5811885789754085,
7.306282385382932
],
[
3.482550628865918,
-0.4884325812951324,
7.648365282250897
],
[
4.4544142974701435,
1.7472852279835334,
7.513245902655897
],
[
5.769542758621085,
3.715823028050531,
7.381630940761309
],
[
7.110360938549499,
5.8513681988040585,
7.228164082435312
],
[
3.513580287021459,
-4.743569511663032,
7.478003678287563
],
[
4.6676583927949284,
-2.560323978267899,
7.647369930733528
],
[
5.96169710255575,
-0.2659200541549795,
7.567708805990358
],
[
6.814508871619601,
1.4298031100898065,
7.439925155297237
],
[
8.186604640456038,
3.6337534546250216,
7.315993035170016
],
[
4.6197384357743765,
-6.893811384534262,
7.321836350574213
],
[
6.012208522580412,
-4.701158017027493,
7.65073107138613
],
[
7.196031404358115,
-2.5454021941530898,
7.560512557080516
],
[
8.507005440397203,
-0.6421068968979494,
7.450472147434879
],
[
9.407729233293969,
1.6235312373722628,
7.35169596898855
],
[
5.8420578441732305,
-9.08633386208335,
7.322534903912841
],
[
7.119161855681325,
-6.89549978215061,
7.25531759872954
],
[
9.606229391254045,
-2.7107891022260007,
7.377627701379919
],
[
12.038929218966267,
0.12044971857223519,
7.389632472984718
]
] |
[
true,
true,
true
] |
C49
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 49
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__3082",
"CA-9_training__499"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1004082041942266990716057
|
10040820419422669907160572567021485295915313830620503152899700334236615291890167423958473724792970024077210397495292752046885156925034768430037545529843096
| 2025-04-16T16:46:28
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -520.925863
|
[
[
1.42887208,
1.62399853,
1.45486864
],
[
-2.08691406,
-2.03960618,
-0.27613972
],
[
3.77573879,
0.14680169,
1.99896995
],
[
2.74232609,
0.85992568,
-0.01488803
],
[
-1.39106437,
-1.88787723,
-2.71151656
],
[
-3.45165766,
0.06973833,
6.2129067
],
[
-1.75299538,
-0.40499678,
-4.38288146
],
[
1.51350824,
-0.23374999,
5.35949355
],
[
2.39223305,
0.93938843,
-6.75214105
],
[
2.82134499,
-0.55496291,
1.16111096
],
[
4.15651137,
0.97042411,
-2.65738353
],
[
-2.52252883,
-1.48537967,
2.34422091
],
[
-0.79602114,
-0.49532602,
1.47695799
],
[
1.29339825,
-0.9583367,
-0.1671776
],
[
0.4154417,
-0.27578358,
-2.52390147
],
[
-2.27901592,
0.87774179,
1.16830044
],
[
-1.21888898,
-1.05263328,
-0.51061267
],
[
-3.69891445,
3.47681337,
-1.63554652
],
[
-0.49332821,
-0.07592177,
-0.63057884
],
[
0.13825772,
2.81599008,
5.05216035
],
[
1.822552,
-0.48551121,
0.52177807
],
[
-0.47929283,
-0.29578211,
0.6527505
],
[
0.16936134,
-4.89851378,
-0.26117312
],
[
-0.06676294,
0.27996661,
3.37449674
],
[
0.98958575,
2.30423453,
0.25052271
],
[
-1.27384528,
1.96012933,
-1.99370296
],
[
1.93074174,
1.95247573,
-2.78450428
],
[
-1.19431278,
0.57400043,
0.8073634
],
[
-3.96657563,
2.76595632,
-1.0503026
],
[
2.82221589,
-1.90574339,
1.22043976
],
[
0.91163763,
1.03565167,
-0.47156122
],
[
3.31103628,
2.75459545,
-1.05394842
],
[
1.19168365,
-2.09497542,
0.67125621
],
[
-1.55250213,
-1.29299438,
-1.79975188
],
[
1.7427816,
1.1256098,
1.78974448
],
[
-1.21231949,
-3.980066,
-0.74684582
],
[
-0.07061881,
1.44622395,
-1.3902437
],
[
-1.60560922,
0.90238953,
2.87015666
],
[
1.38283547,
-2.66787378,
0.71998508
],
[
-1.43869622,
1.79116626,
-0.90484271
],
[
-3.84935765,
3.85282092,
-3.77728927
],
[
0.29319472,
-4.43511075,
0.43648775
],
[
-1.16630751,
4.28599209,
-1.07986495
],
[
5.36364507,
-0.19024061,
0.28616402
],
[
-0.20297928,
-2.64402754,
1.41720218
],
[
0.84230438,
0.73765334,
-1.71013043
],
[
1.45653611,
-1.43158295,
2.82775339
],
[
-1.74572869,
-4.42514,
-1.16326444
],
[
0.28169109,
2.6877603,
1.8899397
],
[
-0.83444603,
5.10249371,
-0.65846794
],
[
-1.66487684,
-2.72794878,
0.46875005
],
[
-0.79697471,
-0.59088796,
-0.75308467
],
[
2.14885557,
-3.28114445,
0.74984759
],
[
0.33958841,
-1.19211572,
-2.61567416
],
[
-6.0021514,
2.62216157,
0.08810859
],
[
0.71023831,
-2.06050601,
-0.50060695
],
[
-0.18549023,
1.28607679,
-1.46595097
],
[
0.09045411,
2.11291401,
1.28760041
],
[
-0.89567532,
0.27753856,
0.26559764
],
[
1.41737109,
-3.573914,
-0.38098793
]
] |
[
[
-4.516522806313376e-25,
-3.1926241160613037e-24,
1.7844111995710104e-23
],
[
-3.19262379659841e-24,
3.7733618218554525e-22,
-1.9234103791377664e-23
],
[
1.7844116020209743e-23,
-1.9234090464134425e-23,
9.216418415609498e-23
]
] | null | null | null | null | null | null | 7.224724
| 3.454061
| null |
CO_7330231452384888377967305
|
733023145238488837796730525980488496422114293189894701269381013210521451127965739128225564391190830172739908872731204222854473303587494929714480675912581
|
12373871031610879529373599426949033795824966070957762898121027629351401599039773596932817344843491838973569916068360618131318665801029263994683733618071330
|
[
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] |
[
[
9.79372312,
8.519995739999999,
10.18914448
],
[
9.2433862,
5.87632149,
9.88327385
],
[
8.60732559,
4.98822653,
8.859005490000001
],
[
8.34098982,
6.61679729,
10.69337009
],
[
7.28223747,
4.994683640000001,
8.69777188
],
[
6.67063986,
4.94261995,
7.32094494
],
[
9.539907170000001,
4.81689594,
7.793467420000001
],
[
8.87955305,
4.69988324,
6.37233712
],
[
7.42978013,
4.73310753,
6.31500173
],
[
5.8601553399999995,
7.70668055,
4.33385437
],
[
5.83735851,
6.327116269999999,
5.03950261
],
[
7.1173169,
5.60052794,
5.04464154
],
[
7.16393209,
8.21701256,
3.85380072
],
[
4.58009359,
7.86596936,
6.32409894
],
[
6.81823012,
10.36558731,
5.02494075
],
[
5.21108786,
8.60697318,
5.22000419
],
[
7.6347782,
9.56746519,
4.20924794
],
[
9.72809003,
10.27710401,
5.36866375
],
[
8.85714875,
11.257861380000001,
6.08926043
],
[
7.45763565,
11.27083629,
5.82558686
],
[
9.04754926,
9.523607740000001,
4.4051964
],
[
10.65762708,
7.760963589999999,
5.03197263
],
[
11.32422088,
8.73070513,
6.02967798
],
[
10.84516377,
10.00011706,
6.11722917
],
[
9.51066581,
8.13922906,
4.29226727
],
[
8.36644443,
6.07901555,
4.63499118
],
[
9.42910287,
5.56670865,
5.46812378
],
[
5.5618531099999995,
9.953853599999999,
5.48827898
],
[
5.19296297,
6.46247996,
6.2621727
],
[
5.40231372,
5.75096519,
7.37916569
],
[
4.41758668,
8.43339519,
7.584921619999999
],
[
10.657021539999999,
7.62917449,
9.51006265
],
[
8.70280133,
8.03658442,
10.873119930000001
],
[
10.51599226,
6.29802502,
9.357933899999999
],
[
10.637009990000001,
5.67210202,
7.9120516
],
[
11.45894571,
8.48156928,
8.50776118
],
[
11.64022929,
7.84495294,
7.2315264699999995
],
[
11.314578990000001,
6.4047025699999995,
6.84623762
],
[
7.61087977,
10.18623119,
10.366447679999998
],
[
8.829310229999999,
10.68434105,
9.735594509999999
],
[
7.57178062,
8.784354919999998,
11.03672436
],
[
9.98541563,
9.96012354,
9.73725796
],
[
10.902381349999999,
9.7505846,
8.61922168
],
[
8.40908009,
11.53415813,
8.51184322
],
[
9.375108829999999,
11.53195646,
7.40763117
],
[
10.54809846,
10.549483109999999,
7.51664656
],
[
5.412134109999999,
8.53448212,
9.63769338
],
[
5.44315044,
9.96210404,
9.206364279999999
],
[
6.4146382200000005,
7.92302952,
10.50497779
],
[
6.62378276,
10.542968369999999,
9.454410260000001
],
[
7.05482643,
11.64520604,
8.38849343
],
[
4.864047139999999,
9.905491150000001,
7.84727939
],
[
5.23502981,
10.79646591,
6.77211609
],
[
6.4967472,
11.553551899999999,
7.09207989
],
[
6.537280979999999,
5.7489605500000005,
9.525315729999999
],
[
5.33686355,
6.33845578,
8.68942386
],
[
6.92952351,
6.5342288,
10.57932423
],
[
4.81305241,
7.60892562,
8.70908368
],
[
10.64210013,
6.38864437,
5.58991654
],
[
8.32105205,
7.40904846,
4.0668095300000004
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_validation__1360",
"BB_training__16623",
"RR_validation__23",
"CA-9_training__35264"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1004214947759930898382424
|
10042149477599308983824242219716196241563091121277641675459174173416989764755359651908223140140036166568279025575170237784351062132995459230723456168480898
| 2025-04-16T17:18:32
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -409.538498
|
[
[
-1.07265518,
1.55125113,
-0.30490349
],
[
2.9014736,
0.00482324,
0.79376086
],
[
0.66332198,
1.64950426,
1.1321677
],
[
-1.64332841,
1.87555283,
0.04815921
],
[
2.26923764,
1.40195954,
-0.39581743
],
[
3.20918875,
2.58187817,
0.30434209
],
[
-0.68926363,
-0.19898717,
-0.87836349
],
[
1.21975429,
1.50005495,
-1.13703609
],
[
-1.87271767,
-0.36662864,
0.51252707
],
[
1.11305476,
-1.12120088,
1.90015066
],
[
-3.10531413,
0.89758798,
-0.02890004
],
[
0.07940239,
-1.97127337,
-1.00650128
],
[
-0.37823815,
-0.07976616,
-0.05964256
],
[
-1.49089191,
-0.56663522,
-2.76452891
],
[
-0.89420327,
-1.53081749,
0.3476262
],
[
0.56396823,
3.30104048,
1.01202076
],
[
-0.05056632,
-0.63986848,
-0.19874148
],
[
1.16232963,
0.97627249,
0.88382291
],
[
1.84943953,
-1.46025446,
1.32316451
],
[
0.47151959,
-0.52584561,
-0.86081312
],
[
2.45870594,
-1.94329536,
-2.8397126
],
[
-1.1487748,
-0.31550878,
2.47827066
],
[
0.95019955,
1.14596615,
0.35276751
],
[
0.15094363,
-1.85142261,
-0.84111087
],
[
-2.73119224,
0.14881345,
0.24173281
],
[
-0.92902805,
1.65402893,
-0.73578046
],
[
-1.93588203,
-5.18235684,
-3.4216104
],
[
-2.49672676,
1.12147112,
0.026815
],
[
0.6617464,
1.19865474,
0.06793449
],
[
-1.34326976,
0.58810218,
1.57555158
],
[
-3.37899196,
-2.48656446,
-0.53038235
],
[
-0.39694087,
0.94381777,
0.14756268
],
[
1.0515044,
2.18623324,
0.89008301
],
[
-2.64315705,
-2.86179714,
-0.12805022
],
[
-0.92019902,
0.26413264,
-1.00843808
],
[
1.71234881,
-1.11753457,
-0.01619197
],
[
-2.52521592,
-3.59679726,
-0.75974472
],
[
-0.54674831,
0.82779259,
1.04784369
],
[
0.74655223,
0.76782513,
1.10329783
],
[
-1.63052523,
1.66361108,
-0.36785811
],
[
1.62448168,
1.85735515,
2.87889617
],
[
1.9637762,
-1.36266795,
-0.39141493
],
[
1.68829892,
-0.45182071,
-0.60583758
],
[
0.72570853,
2.67588816,
-0.88906562
],
[
-0.9373647,
0.1646124,
1.45636456
],
[
-1.78594323,
-2.15753665,
2.08632256
],
[
-1.05358688,
0.7632672,
1.68392718
],
[
3.34678736,
0.52522593,
0.29970044
],
[
3.17377406,
-2.75318445,
-1.78060058
],
[
1.84305853,
0.30427715,
-2.64325726
]
] |
[
[
1.0816531131946817e-22,
-1.6752487272922935e-19,
-2.4862772793611085e-20
],
[
-1.6752496245955317e-19,
2.6404496011748164e-19,
2.552495998472997e-19
],
[
-2.4862771337661744e-20,
2.5524969138766404e-19,
8.891192834452861e-19
]
] | null | null | null | null | null | null | 6.504758
| 2.547196
| null |
CO_4785750801953937216251455
|
4785750801953937216251455590504869355565963864344432670050059216575351018450950244877750264216507185891792383186061466397699249519063068153734483013348049
|
13203797059936072984155795359233951977769813360907033843985218912435446979261014351947815621698796479714437947554625412184413793304797774305794101457421930
|
[
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] |
[
[
6.090866513471942,
2.5803977445131028,
6.0336202756956645
],
[
2.9940378902424962,
0.11203794048868321,
4.797824197861127
],
[
4.3810331377007055,
5.98735251970068,
4.60811172848177
],
[
6.939683498549578,
4.1689485097728305,
0.40289098860419303
],
[
3.4777602693845773,
0.30903297432711263,
0.6605856897132064
],
[
6.833724723148986,
7.3897798416043745,
6.562878348168463
],
[
6.2959281927512745,
0.4140135516095958,
3.335977128906077
],
[
3.2812284840388513,
6.79374880469287,
5.5347175875932635
],
[
2.3427636379658208,
5.06391827133254,
0.4524302685744376
],
[
2.2881237875066724,
4.553854402967641,
5.949996786103243
],
[
4.620174348125482,
5.72606998201158,
3.2373875887284265
],
[
7.793165083521648,
0.525812017526563,
6.060291795768642
],
[
1.833380765502212,
0.5823284922288338,
4.34327727539834
],
[
2.880010011218312,
3.514984767744866,
5.105867555415056
],
[
6.858386401336297,
1.5618160461027577,
6.585261132409899
],
[
7.682227060842328,
5.520232944334156,
4.988387277747371
],
[
4.585840355423534,
0.0290450937005188,
7.633683265565236
],
[
5.43893878108086,
3.831918658421859,
0.1711451018573558
],
[
3.5176399222347134,
6.142612210646822,
2.137472634030395
],
[
4.355575721987841,
6.917800994133626,
6.616350165368877
],
[
5.300388071543231,
4.617653204240336,
2.753806277554254
],
[
2.7984770870592413,
7.362670606420181,
1.604156101936736
],
[
3.4671076157540055,
5.038076427565478,
1.3073596438545845
],
[
2.036379236542644,
3.0756599433481258,
3.990704255603548
],
[
6.104031509107706,
0.4121902937197064,
7.306949234873737
],
[
0.7868363667370185,
7.894453311811621,
5.195103789754233
],
[
1.0322566480099182,
5.870077777824349,
1.0838351887618913
],
[
0.6474708092858286,
1.4352676117886167,
2.496022526794897
],
[
5.348304554457128,
1.3196085303092107,
3.8675661136423174
],
[
6.889337220991138,
7.733533456981675,
2.404526588194067
],
[
6.50014322633451,
3.801489607866983,
3.493758439514659
],
[
0.9489208450884188,
6.369149684051268,
5.199832223102387
],
[
0.6826823732080345,
3.431513288998133,
3.685262686186233
],
[
2.167925949227306,
5.975130514663212,
5.58199557737754
],
[
3.2280260360835102,
0.8707143971821582,
2.0598147573450394
],
[
7.663371451575893,
5.178072945005788,
0.7544824005435972
],
[
6.674748180679652,
6.313810837449843,
5.741857620688713
],
[
4.751246076477502,
4.274575271917867,
1.3517104931288193
],
[
5.2386635006834315,
6.157223489962562,
5.710453702456792
],
[
2.4148155893789798,
4.313604790038412,
7.266154027915975
],
[
5.565071544631777,
2.6797515416186335,
4.5209835840396355
],
[
7.732630431676145,
2.6493209844356573,
2.9040864833330184
],
[
4.218301047154866,
3.2663532276207135,
5.473459754259663
],
[
0.28792027757414684,
0.0380729678693488,
2.1321901580224467
],
[
7.684146822226846,
4.4605610570432725,
4.085247785666219
],
[
4.052503206313768,
0.9168429883184132,
4.326458468730944
],
[
1.9771227603996198,
1.5540006903697254,
3.083667592404473
],
[
1.2077747775762124,
7.095297802172778,
1.584626236947354
],
[
5.003822999818784,
3.4399706268942816,
6.7266890258416145
],
[
4.025545426901752,
1.3803993089317488,
3.1195930601575266
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__4206",
"BB_training__12496",
"RR_validation__1023",
"CA-9_training__4114"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1004626489481628659956342
|
10046264894816286599563427780742446528714292878677702866957491480885555596363031810733794516836014309308766287253994545765521890618208616277424422684132686
| 2025-04-16T20:40:01
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -397.677775
|
[
[
-1.08259039,
0.3609489,
1.25722497
],
[
3.42181005,
-2.54013064,
1.56101681
],
[
-0.83625334,
-0.56183376,
-0.99229742
],
[
-0.13994191,
0.07167877,
0.16241383
],
[
3.36541677,
-1.49355127,
-3.80163964
],
[
-0.74730782,
-0.14557497,
-0.94965559
],
[
0.76337564,
1.62558353,
1.1446034
],
[
-2.61239722,
-1.77552654,
0.16394492
],
[
2.80232209,
0.04964061,
-0.57756235
],
[
1.18071777,
1.68893697,
0.19989022
],
[
-1.83795488,
-0.78337939,
1.09607815
],
[
-1.55340107,
-2.10071772,
-0.60884875
],
[
1.72008847,
1.36196161,
0.31724806
],
[
-1.77116168,
1.58982061,
2.36725663
],
[
-2.52723958,
1.1221961,
-0.50337064
],
[
1.61838215,
-1.17909177,
-0.44154422
],
[
-1.85009498,
-0.28068151,
-0.5418914
],
[
2.75569319,
-1.4182677,
2.95426124
],
[
0.142007,
1.90052233,
-2.23789051
],
[
-2.23242,
0.16099798,
0.47630966
],
[
3.18986537,
-1.28455731,
4.39875333
],
[
-1.04383582,
0.48565271,
0.83444727
],
[
2.99904891,
2.38946031,
-3.16832533
],
[
-1.929246,
1.40366957,
-0.72213278
],
[
-1.45472488,
1.874152,
-4.17075537
],
[
-3.80362436,
0.34064665,
2.02731655
],
[
0.20509915,
0.97399871,
-0.26747264
],
[
0.77413514,
-0.56767323,
0.92307934
],
[
0.60653584,
-1.5698142,
-0.49210661
],
[
0.64807016,
-2.59403456,
1.23979252
],
[
-3.4650892,
-0.85016956,
-0.98681541
],
[
4.23086047,
-1.26188488,
-0.96588163
],
[
0.44941162,
2.08248441,
0.18262494
],
[
0.60195314,
0.81586599,
-0.70088908
],
[
-0.08606485,
1.2910474,
-1.37880311
],
[
-0.51586255,
1.24832814,
1.87235169
],
[
-2.25460796,
0.12329686,
-0.22979743
],
[
1.77432865,
-0.79014193,
-0.16666137
],
[
3.21393186,
1.156189,
-0.26035786
],
[
-0.64185514,
-0.30215682,
0.28490065
],
[
-0.25145279,
-0.52870288,
-1.53205689
],
[
0.6421572,
0.09048319,
1.53880573
],
[
-0.58078294,
-0.10802318,
-1.39052942
],
[
-0.70906142,
-1.60356881,
-1.59612686
],
[
-3.97070577,
0.57573931,
-0.64060012
],
[
1.9655836,
-2.23781968,
2.03386239
],
[
1.05190689,
1.87648569,
0.8695109
],
[
-1.86543401,
-1.18532501,
-1.91562734
],
[
-1.22638544,
-0.48792308,
2.16374329
],
[
0.86620199,
0.99081681,
1.16989194
]
] |
[
[
3.7320309717054475e-21,
-2.1640067689372904e-21,
2.088280187287728e-21
],
[
-2.16402322572555e-21,
-1.377308905660273e-25,
-1.1158474715416236e-21
],
[
2.0882725275470705e-21,
-1.1158603299754776e-21,
8.510569159459659e-20
]
] | null | null | null | null | null | null | 5.5834
| 2.614489
| null |
CO_4069076308234637393795656
|
4069076308234637393795656165213198753606617954039513946175344793147161382239769929083795596930110437523600107720787978174220168474544258437260185399341576
|
3566864947281198117780135686160473923601573072265742308713917048184384865070125533017868718439601571907982411557101404769684933381166927930864038630626302
|
[
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] |
[
[
9.72563326456455,
8.284218239946352,
0.17651873436231652
],
[
6.735848106709744,
0.08380346629877251,
8.23806241799701
],
[
1.3340289173247366,
3.456819678084028,
9.510250018939933
],
[
5.865085218649248,
5.846836510955973,
5.320983959209499
],
[
0.19904386006367802,
9.445227264957673,
3.5245889746197943
],
[
3.3164409918712066,
8.844333987475721,
4.7475467160072915
],
[
1.9957359679866244,
7.879127041116846,
2.7415344168391482
],
[
6.500289247632531,
3.435178928894384,
1.1287504626115725
],
[
0.21022275082572753,
9.231315349302337,
1.1589257648416036
],
[
0.3439734087352955,
1.6190175498073467,
9.882018845937157
],
[
8.848819211054241,
2.000386337789035,
6.676707775302432
],
[
8.09976449427962,
5.017223206409925,
0.1207188924540795
],
[
7.214330766989207,
4.031861527155497,
0.3118505200028435
],
[
8.585900927738727,
0.142319079413294,
5.251113119528231
],
[
5.57747452769962,
0.21553110794243702,
7.529212764228275
],
[
4.408008577364767,
3.2380685684501453,
2.6885494538529238
],
[
4.565033363541032,
4.4213248778750875,
3.5203844896311876
],
[
3.627617939072197,
3.894924336389937,
9.804740303947051
],
[
8.913006443033847,
9.299927361142705,
9.559348500827836
],
[
1.003530561277475,
9.019275190758053,
2.459342380302766
],
[
1.0306239332506741,
2.3020463466988788,
6.253973504840884
],
[
3.077426150835866,
7.947778616117929,
3.6909778414208105
],
[
3.9385706950291417,
2.972850027022813,
0.9345772672224625
],
[
7.7863468335218275,
9.512563764492901,
8.800398398154023
],
[
0.950745312327279,
2.399072001140819,
4.887223555745325
],
[
1.1617353486941266,
2.6052325345053564,
3.4445729816105866
],
[
0.8277805111538795,
6.468909367047124,
1.168432612528629
],
[
4.898257481491728,
6.580851931589786,
4.727434843202512
],
[
4.582742573588207,
1.3462264595682,
7.736206621642094
],
[
1.0097790429959996,
2.7429269202079154,
0.6866904873039785
],
[
3.1754111120181485,
2.806180221817938,
2.0976348846843917
],
[
9.747416581002524,
2.9029974703173296,
4.131818152420332
],
[
9.95563110179413,
2.3656721014986535,
7.2569635694025445
],
[
4.014360523236928,
8.949350301405204,
5.83323767353025
],
[
8.957506007209663,
5.870426145438667,
0.045300917994216504
],
[
5.301959174161612,
2.853482076637357,
1.5043167535955126
],
[
2.5484703886476314,
4.0962628597750275,
9.291149434719745
],
[
5.248852524484101,
4.931937720095922,
4.5592694306342825
],
[
1.8963278319953243,
1.8540663837950522,
7.4405821926945075
],
[
9.24203157087937,
9.76893764164031,
4.240673491636674
],
[
8.259956231545464,
0.9479866810302211,
6.218697651994864
],
[
4.964910417527953,
9.335772184191418,
6.6087575472412805
],
[
1.6729456346045313,
6.722242475609959,
2.0639904127759947
],
[
0.774808136446064,
2.3887006584294035,
8.570464401479233
],
[
3.3659150240649782,
1.6207072764163262,
7.637401024595909
],
[
9.810478161134238,
6.9105786061891825,
0.23903072624380953
],
[
3.6456334638939922,
5.4768712046082655,
3.2438934446095105
],
[
3.9001762460677485,
6.7690465938973645,
3.8565970249133916
],
[
9.913390833871818,
0.3349416186977526,
0.12957674445424103
],
[
1.7466365172480736,
2.646223565656034,
2.1144411355231503
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__19393",
"BB_training__19110",
"RR_validation__2757",
"CA-9_training__33364"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1003724220953060000304240
|
10037242209530600003042408341449376935019091577702405251656525998646050177545854427505987709415754366978593457707548794797350340128245854823966120487495524
| 2025-04-16T21:37:17
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -390.301942
|
[
[
0.78100165,
3.58579175,
-2.55233957
],
[
1.07595028,
4.85607108,
-5.43759735
],
[
0.6129939,
-2.61439356,
2.33279989
],
[
-0.4547634,
0.79757533,
2.02188295
],
[
1.616005,
-0.72454033,
-0.46221426
],
[
-0.71017831,
1.50841269,
-2.71652847
],
[
-2.45745267,
0.20794601,
0.40199913
],
[
2.20257683,
-0.75939177,
3.3385397
],
[
-1.02244469,
1.18882978,
-0.89065256
],
[
-1.22692216,
-1.6406716,
1.46904812
],
[
-0.76347207,
0.79153467,
0.42377393
],
[
0.03709073,
0.51244968,
4.54781905
],
[
0.13020915,
3.19741873,
0.97099293
],
[
1.95017796,
3.12019166,
0.08733804
],
[
0.18465812,
1.63922908,
-1.96885331
],
[
1.75573894,
-1.35515953,
-2.53473615
],
[
-3.00460798,
2.23019784,
-0.90083665
],
[
-3.45205969,
-2.15903089,
0.40860014
],
[
1.40198129,
-0.39601044,
3.59818784
],
[
0.68007515,
-1.94427605,
0.97459427
],
[
2.1891446,
-3.42368657,
-1.71340586
],
[
-2.01505796,
-1.37443174,
2.25617964
],
[
0.51034522,
-0.95419982,
2.10233419
],
[
-0.65213262,
-1.62327963,
-2.72257829
],
[
4.72180258,
1.48915784,
2.55420939
],
[
-0.00632871,
0.67338887,
-1.48949286
],
[
2.15203041,
2.72330879,
2.21229335
],
[
0.67427433,
-2.17552666,
1.03496249
],
[
-2.81929359,
0.38855269,
0.46356912
],
[
-1.16724322,
-0.69037758,
-2.3681234
],
[
-3.06859945,
3.8552867,
-1.0849278
],
[
-1.63646722,
0.22271162,
-2.38454278
],
[
-0.85017591,
1.07084716,
3.41980368
],
[
-0.6775187,
-1.02644956,
-1.2417886
],
[
1.53732931,
1.71120047,
-2.11960408
],
[
-1.14249838,
2.13270027,
-2.48262431
],
[
-1.48290141,
-1.15953356,
1.15607076
],
[
2.49033845,
-0.21802862,
-0.92381107
],
[
-0.88059619,
-1.44613401,
5.07669101
],
[
-2.10830652,
0.53874028,
0.02622369
],
[
-1.03528067,
-0.50554559,
1.74268423
],
[
-2.04962775,
-2.72137593,
-2.45961523
],
[
1.09316017,
-0.74597242,
2.66696984
],
[
2.34062736,
-1.3943468,
-5.29101606
],
[
0.26248124,
0.32244085,
1.23601731
],
[
-3.2463916,
0.65099064,
-0.13858767
],
[
2.69434099,
-3.27394142,
2.15141056
],
[
-0.18571729,
-1.68156319,
-0.18200475
],
[
7.37133068,
-0.90406845,
-2.398992
],
[
-2.34951882,
-2.50273655,
-2.21045889
]
] |
[
[
-1.511866493442198e-15,
-1.0471057212836476e-19,
3.788445494016075e-19
],
[
-1.0470955571483727e-19,
-1.632582859890092e-15,
-3.187706988416214e-17
],
[
3.7884758606267536e-19,
-3.187700653228429e-17,
-1.3044757811720205e-15
]
] | null | null | null | null | null | null | 7.804423
| 3.393419
| null |
CO_5320024152732690897855258
|
5320024152732690897855258754745049493574228457826722111141851300640526251417676135237991681550794051965193003148256752935066362311529109347357624177102658
|
9280933851928653684804606166239068650574413792344848929840303604987021534578773852700997858875843746596179417127033419406994795920293956350705172853101792
|
[
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] |
[
[
1.1760431150701727,
4.208591412663422,
5.006957663389037
],
[
5.138837547596696,
4.734995697911952,
5.603886002718491
],
[
5.287567926560732,
3.4917971298008634,
6.267235755630504
],
[
3.563638275860269,
1.7314378365209309,
6.19981313312198
],
[
2.8205013352412553,
5.929575150225989,
5.302604312310195
],
[
5.001668840804447,
5.339226921105845,
2.1254409266783614
],
[
0.20318354445943618,
6.271917672402102,
4.170529172677646
],
[
1.1303612270431669,
0.9700987565079954,
0.0725646120264648
],
[
6.2546495247394684,
1.8248225969740932,
2.026841861579278
],
[
5.825687514292106,
1.2078673728150546,
3.424875111755321
],
[
3.128906978348758,
3.9361963116678242,
0.37051269461595177
],
[
1.616165760269392,
2.8498758157524002,
4.954837589098412
],
[
4.433104269505494,
0.7540015176145385,
2.907607833486675
],
[
3.3699110829928824,
4.989664655434364,
3.596934011144067
],
[
4.796146918394587,
3.9481035104302302,
2.2808204582323843
],
[
4.681733120124153,
1.0669648389708923,
5.717537565553776
],
[
3.9834683143236034,
2.7367328504360193,
4.124110161257321
],
[
1.7150521977569575,
0.3033032412444804,
2.3458126882412174
],
[
5.926843916723902,
3.767703196344298,
3.1910458762059966
],
[
3.443984053902909,
1.4880872979330138,
3.647806979898609
],
[
3.6808106224853105,
0.6271494543937853,
4.7839831236558705
],
[
3.65287829066222,
3.7491219217624194,
3.1131160984702744
],
[
2.5724284111025475,
2.0350759679272836,
1.5502235524174277
],
[
0.6378196176118205,
0.7231472518213152,
1.4937742628149175
],
[
4.2946817858076525,
3.4531233895683755,
0.9531982264802976
],
[
5.474242726607516,
6.108289055387402,
6.169905572424581
],
[
5.412873742554108,
2.4407994585008628,
4.0423554859821405
],
[
2.7442616797394965,
6.21893529213369,
1.377248535532683
],
[
2.141676585503274,
5.202055822690564,
4.244451219586888
],
[
0.17407956910065478,
3.0265205264293424,
0.8891272119007675
],
[
2.2276850770273966,
3.333546140110164,
1.3513724960171831
],
[
0.9310071745569077,
4.4534065686084015,
2.6201934657275254
],
[
0.9783591707093489,
4.11094402471857,
1.0848413400078276
],
[
3.11575437336137,
2.9535585902923915,
5.4626183057998725
],
[
5.5763479110709255,
2.221927999828198,
5.491051745585532
],
[
0.682102846727478,
2.201432923321454,
6.019947032096368
],
[
6.086066157115223,
4.71062568859443,
4.404057315474782
],
[
4.908498634112198,
1.2841923714965728,
1.7135973986418143
],
[
5.637695936954083,
0.022295905712091,
1.213060467540933
],
[
2.5179612734936483,
1.06285370191702,
0.5350694501792573
],
[
0.5555953660356198,
6.255880958850949,
5.601846262959777
],
[
2.6462798421949096,
5.318086358130361,
0.2914056089742006
],
[
1.1868389643722632,
4.992559337489427,
6.200048582115696
],
[
1.5042860124758333,
2.5510220003458675,
3.624093471103261
],
[
2.2179771644548913,
1.5188261993836865,
2.883577371702192
],
[
4.012928830326437,
2.1415362979312365,
1.2024559480813704
],
[
3.7259740947514928,
5.942355039645135,
2.395799875349793
],
[
2.1772397052959254,
3.649081274412314,
2.7570648560144777
],
[
1.0890415335509027,
5.732122626862196,
3.2982652947726896
],
[
4.125800094678939,
5.476223242227474,
4.746739133434142
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__3385",
"CA-9_training__37260"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4946727975965634965214179
|
4946727975965634965214179389932790495030897825849841191587453327195758161862830774943940222985461822415750233051666933049036869328895344015087719474232055
| 2025-04-16T19:57:28
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -642.480822
|
[
[
-1.45880802,
0.02772672,
-1.56704199
],
[
-1.55818105,
1.76206088,
-2.11468106
],
[
3.19606641,
0.5326297,
-0.74434711
],
[
6.50293575,
2.44241872,
-3.1568363
],
[
3.72718526,
2.39545588,
-1.24900866
],
[
-1.46602336,
-0.68981692,
2.54631829
],
[
-0.93828131,
2.83096611,
0.35006401
],
[
-3.14256839,
-0.42309065,
1.02924658
],
[
0.09578053,
-0.77748508,
1.12209441
],
[
4.2650514,
0.64408818,
1.86249233
],
[
-0.54462676,
-2.51539239,
0.0418205
],
[
0.15109506,
0.58845103,
0.76572011
],
[
0.87513336,
-4.97955716,
1.9003217
],
[
0.19855218,
-0.51334476,
2.07492074
],
[
-0.48224628,
0.46217563,
-0.02836879
],
[
1.85465635,
-0.82038901,
3.69891007
],
[
5.41758783,
1.56340929,
-0.00713125
],
[
0.9559893,
-3.34708059,
-3.37389288
],
[
-0.12107024,
-0.35292348,
0.15808634
],
[
0.44946788,
2.44545876,
-0.73154487
],
[
1.47827377,
-1.75622201,
1.29663034
],
[
2.53414248,
-1.55874988,
4.07071479
],
[
-2.57205852,
-2.47290529,
1.96489562
],
[
1.1994023,
1.31867106,
-1.08667943
],
[
2.9938427,
-1.38688823,
-5.01025809
],
[
-1.59988696,
-0.75356958,
-2.22320395
],
[
-0.67011237,
1.87225537,
0.8751041
],
[
0.71423777,
3.94296442,
-2.01579616
],
[
3.99608198,
0.77289912,
-1.57295784
],
[
-1.07691664,
1.78136878,
1.4199229
],
[
-3.05054172,
2.02836647,
-1.49550609
],
[
-3.2191899,
-1.67879489,
1.96561685
],
[
0.90126475,
1.78914996,
0.55658835
],
[
-1.47547314,
-0.71241249,
-0.1247172
],
[
2.67400516,
0.90198176,
-3.51002122
],
[
-0.54667903,
-1.33182645,
0.11047474
],
[
2.48911696,
1.50494302,
1.76720106
],
[
0.72870957,
3.71548622,
-2.74339968
],
[
-0.96091702,
-0.78793122,
-3.66315123
],
[
-1.71643166,
-0.58876026,
-1.08536856
],
[
-4.21177047,
-4.52230541,
2.43634599
],
[
-1.07371101,
-1.02070825,
0.70918146
],
[
0.88116277,
5.44447894,
-0.63025155
],
[
-1.54184152,
-1.61348941,
1.3452779
],
[
2.02448288,
-3.68346691,
1.4001262
],
[
-3.52678314,
-1.09101257,
1.02737973
],
[
-2.36116105,
-0.96105449,
-1.72243107
],
[
-1.82839076,
2.23210698,
-0.54424802
],
[
1.83964788,
-1.2407102,
-1.85246762
],
[
-4.77387905,
1.29792912,
1.76199627
],
[
-1.88610008,
-0.07110309,
-3.06015796
],
[
-3.80949411,
1.21585552,
0.45379679
],
[
-3.15410478,
0.55790374,
0.82706736
],
[
-3.57626378,
0.00499178,
2.2279742
],
[
-1.54537092,
-1.14932667,
4.04675313
],
[
0.33659998,
-0.62703885,
0.42651537
],
[
2.47911875,
1.44941363,
1.81306738
],
[
-2.21538948,
0.36543517,
2.15455556
],
[
0.97587687,
0.10944502,
-0.33491485
],
[
3.84983914,
0.4714548,
-2.39357339
],
[
-0.6519371,
0.12692332,
-1.80912592
],
[
1.26614799,
-0.89410136,
-1.41353364
],
[
-0.18509192,
1.52317221,
0.30784864
],
[
2.94537839,
-2.17807181,
1.10404422
],
[
-0.25137748,
1.80713936,
-0.24522804
],
[
-0.3490704,
0.85890623,
-0.7021477
],
[
-2.77591572,
-2.59517246,
-0.79909609
],
[
1.6388602,
-1.83465234,
0.14297189
],
[
1.97497928,
-1.81648292,
1.61630298
],
[
2.82442304,
1.3134201,
1.95724864
],
[
-1.97884359,
-1.11567657,
0.22528211
],
[
-2.13878735,
-0.23980099,
-2.54979609
]
] |
[
[
-1.120146912212219e-19,
-3.938918053990601e-21,
4.243546223930613e-22
],
[
-3.9389157976317994e-21,
-9.320560238938409e-20,
1.6019970634820445e-23
],
[
4.24355462748202e-22,
1.6020020073184228e-23,
-2.3844572716400755e-19
]
] | null | null | null | null | null | null | 7.630151
| 3.283404
| null |
CO_1590503547941781176002757
|
1590503547941781176002757629366695521862100363484191411091460347552657491847453584803464076256201738675074167022798799818066047231277475760356958112412210
|
7026109127790770470143181063993056679157951855362903071767570698516594159889656014509702687071717709593881251040830733398079884638889962176816916052140323
|
[
[
3.76932627,
-6.52866449,
0
],
[
3.76932627,
6.52866449,
0
],
[
0,
0,
8.36421072
]
] |
[
[
0.8519096519281224,
0.23309995924411908,
1.1736741615147985
],
[
4.605429402987928,
-3.4640897924005296,
4.805904097034348
],
[
4.52421120214256,
-3.47110797615399,
0.5620169127616033
],
[
6.968245182605264,
0.9120820455037926,
4.871274084063864
],
[
3.2864885789886316,
-5.645458205242317,
0.6066904131434449
],
[
4.61467488184951,
0.9333736525718046,
4.718966323526453
],
[
4.626227188388331,
0.8500291134123348,
0.5835161963541841
],
[
5.9659552436744745,
-1.3046544279128964,
0.5794352143017888
],
[
3.3282221448241818,
-1.295167690829123,
4.693807530459658
],
[
2.0101840744665505,
-3.4172900403036386,
4.693086451853486
],
[
2.102094459289188,
-3.3416560497667924,
0.5831846390412433
],
[
3.3122339820510365,
3.1301127613689794,
4.766255981737297
],
[
3.374973814722983,
3.2013416661144882,
0.5079724016153953
],
[
2.05409616011311,
0.9335078819137197,
4.716551910460018
],
[
2.0994141667651163,
0.9579002781812576,
0.5401465091393761
],
[
3.284121894410224,
-1.1888155504270879,
0.48936353832132484
],
[
4.469335993346443,
5.276108870003948,
4.7559397315194625
],
[
5.809261523635872,
-1.171861718619522,
4.855916974971408
],
[
0.7969967121760425,
0.20712625515045835,
6.858525319828628
],
[
4.530528781437394,
-2.0193802341022264,
6.88025369915283
],
[
4.507250741658068,
-1.9544550813550385,
2.6175593361498435
],
[
3.196708353520959,
-4.097901093640212,
6.784820564100846
],
[
3.3502152966645897,
-4.101602193539593,
2.6211598779384815
],
[
4.498903568633153,
2.2920511469733293,
6.878348164666599
],
[
4.525928657964224,
2.403796682397198,
2.808383116063354
],
[
0.8493313573729171,
0.2768255590926044,
2.7432278383230195
],
[
3.2683096460940995,
0.0870991088210249,
6.805139490276621
],
[
1.9687927257630533,
-2.0850985542983054,
6.876026845265478
],
[
1.9791567145019944,
-1.9862494815614031,
2.6887653675671332
],
[
3.3250854999686013,
4.49712344312554,
6.813812424014295
],
[
3.3935397066523936,
4.53704570418873,
2.712555692118029
],
[
2.102758237645335,
2.4197404645215173,
6.8064422160962605
],
[
2.0689721077837664,
2.3951306637264618,
2.61163220550733
],
[
3.348418421138418,
0.2395510631999782,
2.65187660538661
],
[
0.7906966602483645,
-1.2513136721501192,
0.6964660797065281
],
[
5.858182440803057,
-1.26190238251316,
7.3965867985197224
],
[
5.77265574925803,
-1.2740472653440387,
3.1544575204140006
],
[
4.562974915809978,
-2.0779188513853626,
1.1281442495973362
],
[
3.2982011195871905,
-4.129936662712837,
5.349301523954266
],
[
3.347852117559613,
-4.162035625117661,
1.1114565618635426
],
[
4.626810265469038,
2.464055668060094,
5.2299101110001285
],
[
4.6458372213877945,
2.427402439880336,
1.096733627227877
],
[
3.2864176402682306,
0.05054041570308199,
5.265656572922621
],
[
4.612854372647625,
-1.947967025158165,
5.26809716596861
],
[
3.3111241416240977,
0.29839215350893555,
1.0589413630053794
],
[
2.1428049922817975,
-1.911373599545136,
1.0843694000152513
],
[
3.3343910618909263,
4.580444479092846,
5.3261809217557206
],
[
3.411290821015281,
4.49757352925548,
1.1594943150811825
],
[
2.0555712482556117,
2.3980494990466514,
5.313728201193677
],
[
2.220603622641759,
2.3759098184613876,
1.024252722812645
],
[
0.8174877498045927,
0.20257394797487105,
5.352772922329388
],
[
2.1290616517687506,
-2.035340272601126,
5.250180692037942
],
[
5.931350340760536,
0.12579189178745853,
1.0972038631545553
],
[
5.850485928878871,
0.21026092811868669,
5.307920176911817
],
[
0.8269311936818745,
-1.1780585310934946,
3.1286576105955173
],
[
4.515652984539789,
-3.416208240597646,
7.353841583277269
],
[
4.534164221238284,
-3.4414599396853576,
3.135614961072413
],
[
3.3456829079844908,
-5.5900553055137285,
7.345062674989772
],
[
3.308619612783996,
-5.580770304162695,
3.248900583843058
],
[
4.461203445759342,
0.8419639930212584,
7.434641531674614
],
[
4.608043845382063,
0.9249059094416299,
3.227106545464704
],
[
3.2170534805295974,
-1.2936701457684063,
7.385903192167066
],
[
3.2800948216098815,
-1.2792841682780467,
3.1512365465078354
],
[
5.6913729421603945,
3.0944533264978897,
7.372140217995735
],
[
2.051401921081839,
-3.4582839816428628,
3.186129691652674
],
[
3.3226990641205387,
3.0847724922188275,
7.359859381963989
],
[
3.3820816332703223,
3.18775434015119,
3.264768578926292
],
[
2.0171084022110657,
0.965565779018901,
7.343974323890885
],
[
2.054650439541113,
1.0133292272811616,
3.161088164820173
],
[
4.4849619238650416,
5.235565928807693,
7.347087566762976
],
[
5.9051057658201955,
0.2144120488613641,
2.6614710242193076
],
[
5.868936667890733,
0.1910570573812862,
6.944807255573967
]
] |
[
true,
true,
true
] |
C72
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 72
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__972",
"CA-9_training__31722"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4950402687759024295036026
|
4950402687759024295036026641607617937528292288896807733116224131987209073081118983884611081121596231404749388037625307026115825373599348900497140297462287
| 2025-04-16T16:22:12
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -389.257957
|
[
[
-0.33161884,
-2.24724915,
-4.15059861
],
[
0.47529277,
1.54959945,
-0.92734424
],
[
-1.90133263,
-0.36840068,
0.47881295
],
[
-0.41268891,
-0.84861154,
-2.69136584
],
[
-0.92734841,
2.16911786,
-0.9451356
],
[
-1.24701647,
-1.88288849,
2.41941164
],
[
-1.0090181,
-1.18453205,
-1.6914815
],
[
-4.51658825,
-2.24104398,
0.91921175
],
[
-0.72357488,
-2.11648545,
-0.80347104
],
[
1.88082573,
-0.38279787,
-0.2246718
],
[
-2.2145438,
1.76161615,
1.88875689
],
[
0.32853972,
-0.09180536,
0.36879905
],
[
-0.27239257,
0.47310396,
-2.04071404
],
[
2.4648914,
-0.60431074,
1.83412502
],
[
0.92356162,
2.61929092,
1.03210195
],
[
0.21714964,
0.26325588,
-1.7168714
],
[
-4.59768806,
1.8698029,
-3.31166813
],
[
-1.48022033,
-3.16304882,
-1.37863356
],
[
0.06814816,
1.16779412,
-2.02511605
],
[
3.50502862,
-0.5755157,
2.1019531
],
[
-0.41596313,
-2.63251179,
1.73570535
],
[
-1.2969744,
1.1534029,
0.88169934
],
[
1.68637592,
-3.25144889,
0.12036786
],
[
3.1417593,
2.72583879,
2.04331291
],
[
-0.25273238,
-1.37041999,
-2.45049686
],
[
2.87508181,
-0.85339023,
2.04974255
],
[
1.62426669,
-5.19273569,
-1.35378602
],
[
0.33286022,
0.87039931,
-0.39567415
],
[
-1.03187837,
3.12038257,
-2.93443811
],
[
3.99965381,
0.84835649,
-1.68492629
],
[
-3.26394499,
0.75628109,
2.41113684
],
[
1.85290956,
2.71631864,
4.93470532
],
[
-1.26124095,
-2.15777867,
-0.03139701
],
[
0.81407084,
0.91374914,
1.48206318
],
[
2.83292743,
-0.39630727,
5.85903627
],
[
2.04117227,
0.96004111,
-0.14229163
],
[
-1.5134164,
-3.61393272,
-0.47088709
],
[
1.5883155,
1.47085369,
3.22895552
],
[
-2.53870004,
-2.91992668,
-3.04027792
],
[
-4.00683357,
2.42361297,
-2.49651959
],
[
0.61873575,
2.40863705,
2.72526359
],
[
0.86587607,
-2.65653908,
-1.18993912
],
[
1.13831295,
0.51657723,
3.00115683
],
[
1.865858,
-0.60124597,
-1.30555124
],
[
-5.65363756,
4.81703628,
-1.36807588
],
[
0.68762369,
0.68589901,
2.84468635
],
[
3.28030397,
0.45127947,
-0.83712399
],
[
0.04119294,
1.46419208,
-3.0623868
],
[
3.59654059,
1.83402041,
-2.06090213
],
[
-3.87768885,
-0.65749204,
2.37029776
]
] |
[
[
-1.4777071448018466e-15,
-3.97390801582743e-20,
3.6399461881731124e-18
],
[
-3.973907123610566e-20,
-1.3020488428957251e-15,
-4.524789748009722e-18
],
[
3.6399861787619545e-18,
-4.524762006727278e-18,
-1.4657360262691129e-15
]
] | null | null | null | null | null | null | 7.552423
| 3.491004
| null |
CO_6106485926512532282097836
|
6106485926512532282097836520945517993482594171924409565803739792130909438499823120448242286282673058857634519431677316190335785878782691855678015747866297
|
8303146415300738546158955821839933289684251150832860721342435720450964196982224115398215836266109348574155140455370517090995528078310897443434908221607216
|
[
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] |
[
[
0.8973530734430591,
4.45432344135378,
5.185982731294351
],
[
4.889459111969975,
5.014637416693297,
5.672064189292657
],
[
5.019258284140141,
3.7042100104766917,
0.09863594644372921
],
[
3.2961643168768777,
1.8628366268745487,
0.1365383253110778
],
[
2.6991153893966726,
5.931095152537466,
5.4514256988243295
],
[
4.651495767198186,
5.564246927905511,
2.06853049439289
],
[
6.235302993724926,
0.185510960754669,
4.397059552359216
],
[
1.0136480720401926,
1.179984321013905,
0.24200650938160617
],
[
6.071196681478387,
2.2527088805568205,
2.0699929089392652
],
[
5.332350627265305,
1.2391574174996147,
3.8662253518816816
],
[
2.85903812358646,
4.035415373569126,
0.43937979449811476
],
[
1.1918847854693537,
3.0173579039080423,
5.068672488720304
],
[
4.152731846950546,
0.9862796597529744,
3.114373462810414
],
[
3.0271658870231852,
5.1295763020940655,
3.6569310847016108
],
[
4.460427492704905,
4.133424463028784,
2.4177727231402732
],
[
4.386887098481547,
1.2485188594197791,
5.800358778826154
],
[
3.6222316555106087,
2.8979651241105047,
4.339893845783846
],
[
1.346362926890256,
0.4216967002394982,
2.524693629390154
],
[
5.577459197593793,
4.014753638699548,
3.4898321597306112
],
[
3.1116484601156986,
1.594063387210516,
3.8510746087888403
],
[
3.4832620565755645,
0.6684634205782631,
4.867094793251691
],
[
3.234559757954857,
3.8164149560651,
3.257750382430559
],
[
2.293896657157657,
2.2085632956403765,
1.7680875084193066
],
[
0.321973194690873,
0.9129465185465394,
1.5839458147876768
],
[
4.078015844132261,
3.6928548360724482,
1.1428510377635603
],
[
5.133341346120286,
0.11639506913977139,
0.00425771837073
],
[
5.055087125839093,
2.8621523314608446,
4.197355001223932
],
[
2.4133484722816063,
6.214249787927543,
1.60990216248708
],
[
1.8591774436362005,
5.27179101879575,
4.463271132489477
],
[
6.094825979968044,
3.2002310303337524,
0.9099338287761017
],
[
1.909543828870181,
3.5048434963756896,
1.381836360819222
],
[
0.4856432245464887,
4.5358173667810675,
2.661381179390914
],
[
0.6398920219061501,
4.312043647330657,
1.242999182275191
],
[
2.714751065527895,
2.992469038267559,
5.548020772635277
],
[
5.209766289469545,
2.474402769094014,
5.479429968150712
],
[
0.3236631910499394,
2.3567904267686064,
6.054779385177969
],
[
5.8547316990750975,
5.032564078876448,
4.613698808556571
],
[
4.665226326772394,
1.5471065752953228,
1.8890998575713747
],
[
5.351684570790208,
0.33811885296486,
1.4570933739422345
],
[
2.3573907870869864,
1.1074997654215506,
0.8295545255564357
],
[
0.28465456065557937,
0.1313046359311104,
5.812531447745068
],
[
2.3172113942812094,
5.414862251229987,
0.4148148049660692
],
[
0.8817156350632871,
5.167623311217378,
0.0849710935654416
],
[
1.0356752348484695,
2.566172114064227,
3.558715182787169
],
[
2.0075988626670243,
1.5230775610721483,
3.0847472954439175
],
[
3.705181324114762,
2.3637444483576724,
1.3225578441077772
],
[
3.4164970045258336,
6.046172059762138,
2.6007114303870082
],
[
1.7556199146181277,
3.663863015246359,
2.927969482603235
],
[
0.8225233426558763,
5.8076877817315955,
3.466830410536957
],
[
3.9381896665272147,
5.557352445142443,
4.703658890703379
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__1367",
"CA-9_training__30360"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4932897005667063271815073
|
4932897005667063271815073525050389373220586862191100658772897279834978755763835278617891671441032156145596867959129755972780071253619359194021013580264772
| 2025-04-16T21:37:17
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -382.383503
|
[
[
-1.16054349,
0.51677351,
-1.89810305
],
[
-1.2405023,
-0.73961526,
1.25817767
],
[
-1.69598102,
2.14345094,
4.73663842
],
[
1.14315448,
-2.99521589,
-3.43850155
],
[
-0.85662238,
-1.24327304,
0.97568902
],
[
0.74450199,
1.40688122,
0.07855885
],
[
0.84022217,
1.87963995,
-2.92862524
],
[
-1.8228646,
1.55833574,
-2.79823088
],
[
-2.35854783,
0.01591213,
1.45709677
],
[
-2.98834167,
-1.65334499,
3.78555448
],
[
-1.56666552,
-1.57470196,
0.52357922
],
[
-1.641696,
-0.40690927,
-1.76197942
],
[
1.84337732,
4.09875264,
1.63241262
],
[
-0.93938081,
-1.27936732,
3.88506106
],
[
-1.12648817,
-5.78777341,
-1.83700191
],
[
1.17951513,
0.84401947,
2.15462519
],
[
1.20915942,
-0.98604614,
-4.72721896
],
[
-0.9500647,
1.03815747,
-0.20457136
],
[
2.17950734,
0.28899733,
-1.06251812
],
[
-0.4763017,
-3.8802796,
-3.25172748
],
[
-2.73600798,
1.26142757,
-2.71915723
],
[
-1.42026519,
3.74744224,
-2.31358682
],
[
-1.28585093,
-0.19442522,
3.97693728
],
[
-1.15379053,
-3.73783159,
-0.26245327
],
[
0.23026687,
0.49589579,
-0.95342376
],
[
0.26714832,
0.33327984,
0.13919011
],
[
-0.68828015,
0.31245539,
-2.5840887
],
[
-0.18597807,
3.57876728,
1.26986736
],
[
3.32185631,
3.14394954,
-0.45669168
],
[
-1.6765556,
-0.25378018,
-2.15298786
],
[
-1.95781434,
0.60974105,
0.60878009
],
[
-0.78577769,
-0.88419674,
2.41895576
],
[
2.3276977,
1.20155091,
4.84194546
],
[
1.08919891,
2.47218341,
2.17863666
],
[
-0.42586655,
0.24882228,
3.17158759
],
[
1.97022139,
-3.77533462,
0.39713199
],
[
4.07348911,
-0.67397659,
-1.98091939
],
[
2.00997824,
-0.47064492,
-0.18030603
],
[
-2.2804893,
1.1762637,
0.29205739
],
[
-2.18972494,
-2.7168257,
-1.202311
],
[
1.02103246,
-1.32761464,
-0.26969908
],
[
2.15331861,
1.15330111,
0.37613137
],
[
-0.07209773,
-1.69394113,
0.74912085
],
[
3.87347149,
6.1003382,
-2.01929965
],
[
3.05232733,
-0.06534129,
2.80556557
],
[
2.52513318,
2.85741143,
-0.71463429
],
[
-2.45736019,
0.75947695,
-0.41500632
],
[
-0.99592894,
-2.48230475,
0.42293726
],
[
3.08745969,
-3.24475712,
1.21236454
],
[
-1.00648867,
-1.17536991,
-3.21622286
]
] |
[
[
-1.968710243414549e-15,
-7.75843795981858e-19,
1.551905701009206e-17
],
[
-7.758501438926181e-19,
-1.4440189369797578e-15,
-1.169059306340544e-18
],
[
1.55190911392429e-17,
-1.1690539170349907e-18,
-1.4506472897867268e-15
]
] | null | null | null | null | null | null | 7.503031
| 3.415241
| null |
CO_3367922071978505897626733
|
336792207197850589762673375592312054414336514013981737362098847033449543910714764870115311623145686845072912687792506935168506768787036545901961162341658
|
5836809994449598768088789344817521781109909836817150171294725472269559801996859962038140504737902406882406206779599398345859683617911227964026702392153305
|
[
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] |
[
[
0.6431877413811431,
5.430962657478719,
4.800524092042001
],
[
4.707875573857883,
5.909047723870869,
5.181449346900506
],
[
5.010518349520952,
4.500067700391952,
5.6971345035963
],
[
3.198781266214466,
2.8517397712182917,
5.962558401079473
],
[
2.4030346608952793,
0.6895762910765387,
4.851220143629653
],
[
4.7886795160405535,
0.13071950647519498,
1.7594023293800511
],
[
6.046297179409159,
0.9528754832459279,
3.8935972257285507
],
[
0.8591838397953426,
2.1436508703158603,
6.163975039618143
],
[
6.040562319129175,
2.9095340340888356,
1.999138873817428
],
[
5.41481039077267,
2.1515201282766507,
3.111108267997798
],
[
2.8613490608094674,
5.008251468511684,
6.093021311578357
],
[
1.226416423423455,
3.3710302996342234,
4.051858600098203
],
[
4.040136689183298,
1.8058190750522407,
2.5334239345797687
],
[
3.03351646435891,
6.047776587066548,
3.141068318526996
],
[
4.6510350021399125,
5.120903521732106,
2.075751622512117
],
[
4.274878077169386,
2.0591463320539254,
5.39633409585439
],
[
3.4439889000864206,
3.7616657328133685,
3.874777418217994
],
[
1.3674530140322831,
1.2746100191332266,
2.0115779569545724
],
[
5.389024288870648,
4.643058561704838,
3.264101526203318
],
[
3.1128716494214657,
2.4669488353538953,
3.3942280360415724
],
[
3.4779639192486407,
1.5121188925915643,
4.440744875716973
],
[
3.3241057746299565,
4.697368859192823,
2.7969369881981416
],
[
2.262776606520685,
3.190914525751603,
1.2968368824646421
],
[
0.3594865571908974,
1.9625427616874704,
1.1926617482673827
],
[
4.212335309707048,
4.554715783164426,
0.6536930714223426
],
[
5.085480374824251,
0.9268246664367766,
5.920242218969858
],
[
4.860936678632561,
3.4517825072344746,
3.8371875867184064
],
[
2.4485558696170306,
0.7985619232520688,
1.0238187636693126
],
[
1.6073521888358087,
6.112224093461211,
3.8635718461281217
],
[
0.14863754622794217,
4.4491133535168865,
5.8029418575751786
],
[
1.9727888523795343,
4.4880333679841815,
0.7512081019136297
],
[
0.7828009386614802,
5.282165501882141,
2.0905643915081242
],
[
0.5971299909134867,
5.098697050133906,
0.6024248554931045
],
[
2.581937693088534,
3.8311184656510324,
4.94788658850686
],
[
5.202641518583513,
3.1491417455697475,
5.077969230943719
],
[
0.34977593830811937,
3.191297625998796,
5.27612180754384
],
[
5.595242865894633,
5.850258545819179,
4.155640564056557
],
[
4.619132701959263,
2.4566369750284625,
1.4380683274130976
],
[
5.415905817058591,
1.1437797427491996,
0.9931231002455531
],
[
2.224913311808669,
2.1508031448667566,
0.3385274428785744
],
[
0.147470623000866,
1.1311346653440966,
5.409742289818917
],
[
2.2155823945508812,
0.0382937239202562,
6.0948370569589265
],
[
0.8103043517750874,
6.251196461643976,
5.9652385293736225
],
[
0.28048350715102077,
3.9634300378158946,
2.8809480339287408
],
[
1.8331486549339193,
2.51837206621805,
2.69338115849117
],
[
3.6511060979958043,
3.281153231981592,
0.9246799470144653
],
[
3.522743661893148,
0.6078562943353164,
2.045738704526431
],
[
2.206463387681183,
5.120438099302667,
1.9683494335958505
],
[
0.6739723983566575,
0.4169705384418156,
2.876388152869202
],
[
3.664975308768397,
0.1507422374331984,
4.396035623014451
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__3289",
"CA-9_training__9714"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4944574983487750772184767
|
4944574983487750772184767777393109401940513204832258468949675855125439569840417978165615208159929948262861622082347260076947671017133074320286937703093738
| 2025-04-16T17:19:02
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -485.157428
|
[
[
1.94942953,
0.07078632,
-3.13201663
],
[
-0.67493891,
1.54260458,
3.92169733
],
[
1.637772,
2.0536466,
-2.67173895
],
[
-1.97083627,
-1.72108137,
-3.18483513
],
[
-0.28944241,
0.79468633,
0.24948852
],
[
-1.07949128,
-1.36741662,
0.21622331
],
[
1.2011772,
-2.02277243,
0.21707437
],
[
1.77339909,
-1.11680867,
-1.86631704
],
[
1.49176432,
-1.03641122,
0.96819398
],
[
0.81333022,
0.57567179,
2.9117223
],
[
1.62192657,
-0.79459082,
-1.2415861
],
[
0.25931878,
1.41702662,
2.12680357
],
[
-1.14553696,
0.6811339,
-1.80371047
],
[
0.59624265,
2.73584434,
0.22966201
],
[
3.28703379,
2.29149864,
2.09020869
],
[
-0.16971996,
2.05353168,
-1.21182331
],
[
-4.41444417,
-0.9198768,
-1.45591712
],
[
-0.33583383,
0.23795535,
1.8399967
],
[
1.59841512,
0.86974735,
3.51178321
],
[
-0.15554529,
-0.07158333,
-2.17372461
],
[
-0.16812539,
-1.54540081,
-1.70803121
],
[
0.29680871,
2.6368902,
2.06129631
],
[
1.30429892,
0.21924016,
-0.8152992
],
[
2.52552605,
-2.41429593,
0.83923917
],
[
2.57463368,
1.76322099,
2.18884834
],
[
-2.96966055,
-2.05577408,
3.15565679
],
[
1.39019611,
-1.07495847,
-1.47139084
],
[
1.58445607,
-0.59288591,
-2.62397788
],
[
2.28236388,
2.95463809,
-3.32775231
],
[
-0.46834499,
-0.98246026,
2.77177856
],
[
1.44413194,
-1.43081403,
2.52703354
],
[
0.17375404,
-0.02005469,
-0.19275196
],
[
-1.29409153,
2.42745413,
-0.26216142
],
[
-0.27878027,
-0.68384243,
1.66625702
],
[
-1.55160992,
-0.3949142,
-1.43764715
],
[
-2.27295635,
2.90911859,
0.20733536
],
[
-1.85073964,
0.05818652,
-1.94090702
],
[
-1.74045284,
0.14388098,
-1.00608641
],
[
-0.05391209,
-2.60898377,
-0.42011445
],
[
0.98980631,
0.35560088,
0.97481807
],
[
-3.31653013,
1.55610821,
-0.88839583
],
[
1.74087821,
-2.95341456,
0.92372386
],
[
-0.04178669,
-0.4954163,
-0.28767402
],
[
0.28735875,
-3.07506174,
1.17217273
],
[
-3.72244827,
0.28815912,
1.10850111
],
[
-1.89472913,
1.64591656,
-3.67090167
],
[
-0.53037198,
-0.57389887,
-0.72088992
],
[
-0.70647974,
-0.18308489,
-0.7145164
],
[
2.60126322,
-0.38924947,
1.62736141
],
[
1.25241308,
0.31183145,
-0.05044755
],
[
-2.04682864,
-3.53102064,
-0.1017777
],
[
-0.65167204,
3.26311733,
-3.05589366
],
[
0.85791541,
0.47207254,
1.06806716
],
[
-1.74028225,
-2.27325247,
2.86341341
]
] |
[
[
-4.987377778965481e-20,
-1.2159223673032182e-23,
1.898698243762444e-28
],
[
-1.215926621187027e-23,
-4.49365460449583e-20,
-1.0626655393907227e-24
],
[
1.898920203553174e-28,
-1.0626550445871927e-24,
-3.928469431357528e-20
]
] | null | null | null | null | null | null | 5.0013
| 2.8498
| null |
CO_4312258460002186747427712
|
4312258460002186747427712790512522844906859222858565233777678997596287491497570796622409521217151770715423080772808208332400315109628028951952899570178820
|
11992076362896933705351545903840554498979890372555447701980768105182021512510610470940163279436180071686179889952316327534602858400147404942222861993596974
|
[
[
-4e-8,
5.36012377,
5.36012377
],
[
5.36012377,
-4e-8,
5.36012377
],
[
5.36012377,
5.36012377,
-4e-8
]
] |
[
[
9.510081561847299,
5.252988150026243,
6.173280456857335
],
[
3.3258328637271566,
4.290183190625686,
1.5807117871148828
],
[
6.821892010943849,
6.059035759825409,
3.4907064932646694
],
[
3.354445364368979,
2.5921466197280187,
3.534134402888752
],
[
5.0794611936372265,
4.335194334303011,
3.4285664302970376
],
[
8.695889424739313,
6.196984428164455,
5.243576043606708
],
[
5.0720920413157025,
2.651912469568028,
5.254908551274895
],
[
6.8795354786459795,
4.370917776923687,
5.273061079742785
],
[
5.084440842283195,
7.925913656408392,
3.4713188178308387
],
[
1.5217826395484548,
4.342723713824399,
3.3323624593494965
],
[
3.289195652938887,
6.190647877289317,
3.5037008932553717
],
[
6.862368972653809,
7.889031918070827,
5.16897126836594
],
[
3.2752986210039174,
4.374855390947792,
5.262769923505817
],
[
5.118232456515006,
6.060062491232011,
5.276207794284184
],
[
8.609651237766434,
7.922805669569129,
6.984515835824914
],
[
5.105996151230927,
4.313259461123739,
7.10108520809036
],
[
7.019415238783333,
6.203772702788967,
7.066943134999175
],
[
5.089104512089403,
9.717886114893288,
5.190162517562285
],
[
1.4353858997682847,
6.109186807243694,
5.125278406985998
],
[
3.331061154658693,
7.901332021161285,
5.316809874171772
],
[
6.836780960637507,
9.729034301308928,
7.046566826344239
],
[
3.266967475104223,
6.060343523073623,
6.979720374359205
],
[
5.079437903835602,
7.907694850296101,
7.055884932494998
],
[
8.592003230894862,
9.747321904846547,
8.831134327227916
],
[
1.4499440763030549,
2.4697033430565067,
1.6036654054116637
],
[
5.094151256023165,
6.163118174592037,
1.620853258180599
],
[
5.981777329977017,
7.0708111048571,
7.957366310016909
],
[
4.127619234791424,
5.2485750126170085,
7.9883697085457435
],
[
5.899149708871275,
1.610796430198966,
6.141534346755761
],
[
7.7715906503996965,
3.449918574118237,
6.064829835846068
],
[
5.919910647517137,
5.259912653054408,
2.4977893965728315
],
[
2.3879140139425368,
1.6247001353634951,
2.5601443329782185
],
[
4.223855460469558,
3.387431885267536,
2.575799365097907
],
[
7.7638729830566175,
5.26713229727376,
4.329766173665724
],
[
4.248300572395569,
1.7204827463821415,
4.4101112395545154
],
[
6.050869620674083,
3.430345183691182,
4.351540885789211
],
[
9.593326843771274,
7.052513504782978,
7.963468261532097
],
[
6.015090191554185,
3.404252034308334,
7.917468295743857
],
[
7.823032602143159,
5.314599127876217,
7.922479944012375
],
[
5.0490670672631515,
6.157173020279023,
8.7982714348868
],
[
6.046511826852762,
6.935634584918798,
4.378586878143442
],
[
4.147393924027677,
5.307707107744282,
4.351968945372518
],
[
7.7865749699328255,
7.080056675328058,
6.112886923305468
],
[
4.1841769157765185,
3.574299027005385,
6.122958568827997
],
[
6.110761647095075,
5.238495084779299,
6.1782691368065015
],
[
9.599108903234734,
8.762414641780307,
9.810355081072263
],
[
5.962685212851548,
5.233607443560206,
9.633858452485121
],
[
7.780291497806693,
7.047981895465348,
9.739478713392936
],
[
5.913594894190648,
8.82231169434077,
6.082367129350308
],
[
2.325073289607734,
5.223264575435874,
6.1047564468410425
],
[
4.2524597339837555,
7.051913947948744,
6.171909618103327
],
[
7.7860526126205105,
8.77106873606478,
7.9726832258791855
],
[
2.388075393945762,
3.458318825999984,
4.297464700882629
],
[
6.923649270878947,
7.9682507818471775,
8.79363271640555
]
] |
[
true,
true,
true
] |
C54
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__858",
"BB_training__14837",
"RR_validation__3079",
"CA-9_training__31860"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1006177298658000090105189
|
10061772986580000901051899019441509816421858916910680060957942973855504239325931619588558778708369084077725384520562310162849592559572845185050449352587159
| 2025-04-17T18:16:17
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -415.383815
|
[
[
-1.53500762,
1.6121504,
0.26824738
],
[
2.39897044,
1.54516498,
-0.44895779
],
[
1.26552859,
-0.69464744,
-1.40754633
],
[
-3.68729427,
-1.24032741,
-0.75592582
],
[
-2.07793169,
-1.65932972,
1.36435229
],
[
-1.60238274,
-0.29789157,
-0.31119301
],
[
-3.25899987,
-2.0100447,
-0.60245117
],
[
-3.27278717,
0.23587367,
3.13239893
],
[
1.11245747,
0.28769702,
1.45716371
],
[
-0.05397195,
-1.25924152,
-0.57983419
],
[
-1.77794508,
-1.00754155,
-4.43124583
],
[
-0.88601399,
3.81662433,
1.35799357
],
[
0.06358995,
-1.43472944,
1.92594016
],
[
1.46925942,
-2.12339329,
-1.06283353
],
[
0.84251025,
-2.54483991,
0.75189316
],
[
2.51555853,
2.11333615,
4.01551962
],
[
-2.56307435,
1.99982473,
0.55715406
],
[
3.03333916,
0.737304,
0.35932991
],
[
1.07605128,
1.09795949,
1.08738727
],
[
3.89766896,
0.14756449,
-2.15959537
],
[
0.07188589,
0.30258941,
2.92226439
],
[
0.10644987,
-0.27456204,
-0.50713665
],
[
-1.93602061,
2.1080322,
2.79040866
],
[
0.25793504,
-1.04631692,
-0.06562309
],
[
2.2694416,
0.7966053,
0.88952414
],
[
0.54596791,
-0.8417762,
-3.66958562
],
[
3.24529212,
1.67261139,
1.16297197
],
[
1.33853898,
3.39042352,
-0.52667812
],
[
-1.00570951,
-0.33598786,
0.63706103
],
[
1.57013695,
1.10687469,
0.8760171
],
[
-0.29735499,
-0.47314605,
1.26466517
],
[
1.67896564,
-1.64244274,
-2.39337613
],
[
-0.79443421,
0.87177066,
-1.04074649
],
[
-1.75203949,
-0.41041455,
-0.30170761
],
[
4.16048252,
0.55131982,
-2.49766771
],
[
-2.47210598,
-2.34386031,
-0.47457527
],
[
-0.42412477,
1.82634139,
-2.9834582
],
[
0.61662138,
-2.89256765,
-2.94566829
],
[
0.00018363,
-1.50824505,
3.67547814
],
[
-0.56718621,
-0.93225945,
-1.70015083
],
[
-0.82304609,
1.24775677,
-2.1107554
],
[
1.11697239,
0.67718526,
2.30356001
],
[
-1.36098736,
0.71612585,
-1.2526634
],
[
-0.08778307,
-2.06721763,
-0.36828247
],
[
-1.15878209,
-2.62085777,
-2.21292039
],
[
0.03261039,
0.81982386,
-3.10599483
],
[
-3.15155455,
0.74913553,
1.61752568
],
[
2.8651754,
0.99468112,
0.21656586
],
[
-0.69928312,
0.36335339,
1.84499182
],
[
-0.30513541,
-0.12707753,
3.43842698
]
] |
[
[
1.7651306996448785e-19,
6.411701057022138e-22,
5.900469536183062e-20
],
[
6.411701298046035e-22,
1.8771449305290883e-19,
1.0974039651909285e-19
],
[
5.900469268208114e-20,
1.0974040023409404e-19,
3.3406097355372125e-19
]
] | null | null | null | null | null | null | 5.188316
| 2.932921
| null |
CO_9862427491128980979308175
|
9862427491128980979308175946238614179436229188987734416548371433029813805393161763743305397365270605498365154151156954627607936907025609945796359113420013
|
5543154828493471225895672513385447682905125171248221807295356631643104216315609611227236302046207780768131303290217787398767982937812368812599510216876184
|
[
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] |
[
[
7.1139457346500325,
2.4689348601814007,
7.479349833715854
],
[
3.5892177615736043,
0.19013210495337102,
5.850960332453344
],
[
5.107082928514623,
6.189113573293554,
5.758186535334897
],
[
7.399572686367027,
4.371862609639651,
1.38172466588263
],
[
4.873612586962782,
0.6345438608898968,
1.945661907484754
],
[
7.663207387705403,
7.110029056663023,
0.2311678173336552
],
[
6.052427434974246,
1.1627376988504443,
2.9017536679603984
],
[
4.029987997391946,
6.891569409465907,
6.427990330838638
],
[
2.6889703610751097,
5.245758370999705,
1.6019011554480314
],
[
3.1240866181144806,
4.629368982236139,
7.1095529621833595
],
[
5.131546762643511,
5.732414472237739,
4.479004563876194
],
[
0.5130903670333374,
0.2277702916714884,
7.572329087329439
],
[
2.3209881834411985,
0.6655768314243058,
5.758174640902526
],
[
3.5310299605309172,
3.519667605768935,
6.23264989183909
],
[
0.0339149122014442,
1.60625983054191,
7.555959335132119
],
[
0.234135557506186,
5.610755283997394,
6.210332130494613
],
[
5.3685365081412035,
7.514780255193668,
0.9807175967734134
],
[
5.970935110477664,
3.9894047492190174,
1.1282561358908934
],
[
3.854914085226564,
6.04072323422595,
3.470082254697311
],
[
4.830189662005839,
6.897373575277604,
7.769191300006404
],
[
5.935155309873036,
4.730212279459257,
3.6138938716721904
],
[
2.881510692102327,
7.296420759117108,
3.2510731640209167
],
[
3.9807260162883544,
5.236686011653811,
2.339075412376531
],
[
2.5365727877420534,
3.0489167394960655,
5.25199906247938
],
[
6.720571322792645,
7.478007824559655,
1.2121639817131742
],
[
1.4901976863975925,
7.8672498727230575,
6.747902270196215
],
[
1.37338666879126,
5.856345814245617,
2.114153837257658
],
[
0.8273326269612152,
1.3741539389753408,
3.9046561256206096
],
[
5.642808638236717,
1.5169287579286357,
4.42289709905502
],
[
7.062402718602737,
0.32506563831106716,
2.4079619381511703
],
[
6.982474829147675,
3.730353448450098,
4.46907715343533
],
[
1.5606143912485244,
6.409975182163467,
6.624852147034523
],
[
1.2015574784801977,
3.5186827467686994,
4.970566008319832
],
[
2.866992268655289,
5.9784122678503095,
6.611382733226303
],
[
3.5032500379534874,
0.5103031050479675,
2.4056119154997218
],
[
0.3310118236452618,
5.2044658974726605,
1.6978571097065325
],
[
7.23515570982787,
6.054491753360167,
7.248230069888974
],
[
5.271241637278919,
4.625592182773801,
2.370073096094909
],
[
5.886644660414149,
6.306454765398724,
6.8864386271187845
],
[
2.8404096396402236,
4.651587781903299,
0.4588009265518096
],
[
6.000806867227898,
2.5791060091577207,
5.312142942573423
],
[
0.30865052867830917,
2.7348027808453517,
4.060738039028381
],
[
5.078710108131656,
3.039907420641733,
6.492604931579483
],
[
0.4578947293976472,
0.290665829750006,
3.0665331867981935
],
[
0.2420958667217006,
4.538186342983935,
5.382116778059111
],
[
4.439100012014298,
0.7874983315465168,
4.858495873567533
],
[
2.3123846233231142,
1.5211128227553228,
4.5159014102727975
],
[
1.350748788623597,
7.060727348155315,
2.895409494919104
],
[
5.929486819886573,
3.2653065968683697,
7.628769754849405
],
[
3.350452573804151,
0.801748575191719,
3.726175648024459
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__13964",
"BB_training__1512",
"RR_validation__3487",
"CA-9_training__15949"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4966024391476428623805939
|
4966024391476428623805939544288825769446019648712805287642688386668283643127813444565669788161943159828036629034233327239455668678100713668297661894364833
| 2025-04-16T17:18:32
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -520.144734
|
[
[
1.80543934,
-2.02681371,
0.59535901
],
[
0.14436742,
0.53621169,
-0.55453638
],
[
-1.51892201,
6.17058065,
-1.05626927
],
[
-1.51378158,
-1.90087813,
1.49708335
],
[
2.10403345,
-0.82240669,
-2.36102261
],
[
2.19359157,
-4.31201559,
1.68805672
],
[
-1.65459344,
3.77936682,
1.34909453
],
[
-0.91078398,
1.47948109,
0.89419068
],
[
0.80877822,
-0.55450237,
2.44349005
],
[
2.74221047,
-2.09425603,
1.19216604
],
[
-1.39493626,
-1.96798651,
-1.29427949
],
[
0.52479094,
0.7190015,
-3.19218538
],
[
-0.8188577,
3.33803742,
-0.16563957
],
[
2.97085119,
3.45072454,
-3.75902906
],
[
1.69703015,
0.26057517,
-0.59170293
],
[
-3.19527653,
0.18047077,
0.6397763
],
[
2.74662835,
1.95619519,
0.95009569
],
[
-0.44246635,
-3.17534957,
-1.4927512
],
[
1.99170338,
0.57374415,
0.01552736
],
[
-4.39002442,
-2.83824622,
1.17833378
],
[
0.85152061,
-0.34166,
-2.0938319
],
[
-0.84757901,
0.85627548,
-0.35217099
],
[
1.52670532,
1.13840322,
-0.63229906
],
[
-0.98231455,
-1.60152479,
-1.99522315
],
[
1.82603694,
0.70080306,
-0.09813767
],
[
-0.6408777,
1.99167594,
5.55509409
],
[
-0.54587742,
-1.93396297,
1.34167445
],
[
-2.56438811,
0.27123133,
0.0203924
],
[
-1.09134081,
-2.3883241,
-1.47327129
],
[
0.13187227,
-1.45586722,
1.13263705
],
[
-0.51910502,
-2.43445372,
2.18788432
],
[
-0.17562225,
2.08620548,
-1.779556
],
[
-1.19084568,
2.19607472,
0.63462245
],
[
0.08010201,
-0.93085058,
0.56249455
],
[
0.45613958,
1.75710891,
1.50610704
],
[
-0.06526352,
2.99017537,
0.4956552
],
[
-1.20656274,
0.03223903,
-0.71663376
],
[
-2.35676513,
0.42803554,
3.55052956
],
[
-2.18007178,
0.08745033,
-5.21273973
],
[
0.43470259,
-0.65558092,
0.1519485
],
[
2.025376,
-1.58969155,
-1.397314
],
[
-1.56640482,
1.12170786,
-1.93580336
],
[
0.58588438,
-1.81571471,
-1.28925341
],
[
-0.68235202,
-2.7145925,
1.68997903
],
[
-1.50286911,
-0.50230439,
3.43568056
],
[
-0.6994207,
-0.11063717,
2.71441028
],
[
3.09269402,
1.81382781,
0.69102791
],
[
-2.22212857,
-1.0002067,
3.61291158
],
[
2.43718967,
0.05833447,
-3.20154454
],
[
-0.23573159,
-0.91365724,
-1.55427363
],
[
1.03796679,
0.11620928,
-0.16513219
],
[
-0.56134148,
1.59157222,
2.39957643
],
[
-0.77680466,
1.75606103,
-2.3482516
],
[
-2.12639439,
1.07485703,
-4.03332724
],
[
0.55059739,
-3.68419153,
-2.08882004
],
[
0.80808402,
-1.37831247,
2.29521125
],
[
0.10357607,
-0.89995589,
0.49953405
],
[
4.1904096,
0.39666493,
0.7646493
],
[
0.71143892,
1.13456999,
-0.85011153
]
] |
[
[
6.071883263451069e-21,
-1.0750816836820728e-21,
5.249592038514275e-28
],
[
-1.0750820733399657e-21,
3.615625947466179e-22,
1.2364895188319542e-24
],
[
5.251577054563327e-28,
1.2365178654983058e-24,
-4.020557319185859e-24
]
] | null | null | null | null | null | null | 6.441964
| 3.041069
| null |
CO_1212926200650608046928683
|
12129262006506080469286832934592805809467923346529923208882999993270228495828329281227494926572885600402836814902993412853802175457931833169795486871489461
|
2522592032504886441091479034424236770569156622268926165665195306104862457185220679490195777547292255091287079895372476472530200072671825095697354581702929
|
[
[
16.43690953,
0.12594176,
0.00000423
],
[
0.13026125,
17.20214491,
-2e-7
],
[
0.00000154,
-1.1e-7,
7.3561753
]
] |
[
[
11.396509735662649,
9.30693214946961,
6.106459554508291
],
[
4.527718668741174,
8.850452045490524,
2.186029921599313
],
[
4.630405234713245,
8.69366924514365,
4.653829617816448
],
[
5.191588930314701,
7.494051343085893,
6.943170472497776
],
[
5.042028847681446,
7.503176966721715,
2.1225888717158967
],
[
5.140114484471568,
7.466077176798396,
4.498772624646668
],
[
5.595736881199339,
6.765373885535735,
5.70819483841356
],
[
5.595701496534831,
6.9254037043523065,
0.849248760159809
],
[
5.619779759122662,
6.930036199963271,
3.2505222741281634
],
[
6.715481278896294,
5.94231814239715,
5.78002627706633
],
[
6.779393122766087,
6.16447067448575,
0.918554986575539
],
[
6.911193182843929,
6.131232675766848,
3.3784028837967086
],
[
7.3261138251317375,
5.505506384965642,
7.063751635504986
],
[
4.358292182740707,
8.708878099299925,
7.1244283134692425
],
[
7.570281450850977,
6.024396482611166,
2.0731863521208806
],
[
8.784322172317033,
5.532956122569293,
7.27548480421039
],
[
8.91063931450239,
5.421342517027233,
4.7430079854364715
],
[
9.498034262762733,
5.903811630302002,
6.131493132791997
],
[
9.00406105731006,
5.915263770388602,
1.3118312594683113
],
[
9.89657619817432,
5.524701279593277,
3.7041652632255175
],
[
10.6361174445317,
6.680841292639505,
6.196129994314731
],
[
10.305645661652553,
6.701018725369589,
1.3124798100634816
],
[
10.773168559881487,
6.508776000213996,
3.6691174932613277
],
[
10.930876758545912,
7.29101128462375,
0.1045856801151888
],
[
10.925889440963166,
7.20586330578481,
2.4563307951420517
],
[
11.19922147378046,
7.094269688373652,
4.8466500735346
],
[
11.473966947506637,
8.609183308514893,
7.348040883120083
],
[
7.551727700739748,
5.732628444212098,
4.604550876847853
],
[
11.59400382568929,
8.51455333714565,
2.4694521592650744
],
[
4.577470903705807,
9.533904018587938,
3.430911057443331
],
[
4.4880709177119975,
9.537432749006395,
5.85183325424657
],
[
11.57814271713746,
9.215260904858855,
1.25647967426861
],
[
11.626176651377193,
9.169875748515707,
3.6851289807771206
],
[
11.179992020180899,
10.707915394738615,
6.119533242297647
],
[
11.093055320464467,
10.548712406866363,
1.1379263067180507
],
[
11.105173086047847,
10.495317903525603,
3.623688507747297
],
[
10.764700270512368,
11.29127044434051,
7.323483102731725
],
[
10.718189613781503,
11.160415075760381,
2.32342578609634
],
[
10.790218957193542,
11.24276818875842,
4.928236810798064
],
[
9.57586927599123,
12.18132630331823,
7.24505823189976
],
[
9.45674650688903,
12.04998681456512,
2.3323469451009857
],
[
9.574271385089377,
12.023510778477396,
4.863142721785833
],
[
8.876781640736564,
12.474591879739606,
6.034126988744414
],
[
4.489166003784372,
9.599162376154375,
0.93592868007925
],
[
8.813577949384065,
12.323938751518638,
1.0336068175302777
],
[
7.416395344406711,
12.45132528448512,
5.938878634611738
],
[
7.305245688076938,
12.269980884576896,
1.0384117043313699
],
[
7.419406318356666,
12.434213301883005,
3.44167913063992
],
[
6.598268622213071,
12.218168726127404,
7.202186263656959
],
[
6.668149012600368,
12.208141875867817,
2.2967673475688204
],
[
6.72220780226668,
12.227297894610283,
4.734220966721787
],
[
5.425553550127087,
11.44853836873196,
7.136434344065759
],
[
5.506970849646543,
11.369033144013336,
2.3295485311261825
],
[
5.632515789490573,
11.353471794668895,
4.837827057134331
],
[
4.9079312735549,
10.981330793120804,
5.964365758501286
],
[
4.925351815246968,
10.951676611865613,
0.9957366860558955
],
[
5.090065750197929,
10.853370995126658,
3.5440472350070884
],
[
8.760497835495311,
12.20144841161143,
3.5442997428597405
],
[
11.47989813116295,
8.4779914402522,
4.9287195174296
]
] |
[
true,
true,
true
] |
C59
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 59
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__2642",
"CA-9_validation__1016"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4962609785373582949027483
|
496260978537358294902748386275696620191266540316289264189801638000331786989876081248424940010509172922096472700265329656564386395732096983191895441330956
| 2025-04-16T20:43:32
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -626.078077
|
[
[
-2.48220845,
-1.3277982,
-1.09247374
],
[
3.53508742,
3.02659451,
-1.0363034
],
[
1.23013298,
-1.87539103,
-2.31532435
],
[
3.98645008,
2.04089895,
0.46278269
],
[
-0.00735049,
2.34513246,
-1.25277539
],
[
-2.31573248,
1.28825972,
1.024309
],
[
2.64739742,
-1.5526737,
-1.24226142
],
[
-1.68668865,
1.82196723,
-0.0719937
],
[
-1.19990376,
1.72862074,
-0.68695486
],
[
1.82046473,
0.03368436,
3.64365128
],
[
2.4055144,
1.25613742,
2.57129304
],
[
-0.28932549,
-0.82741296,
-0.80556746
],
[
1.33271608,
-2.60454176,
-0.84677576
],
[
-0.01879635,
-0.1116375,
2.38423254
],
[
0.27995689,
-0.09716665,
0.42318831
],
[
0.87477623,
3.23916826,
0.01304156
],
[
-1.40567376,
-3.19167217,
-3.86375254
],
[
-4.48312349,
-3.00098224,
-1.13704873
],
[
1.08222898,
-5.11590229,
0.44512697
],
[
1.85454451,
0.35695332,
-1.53948618
],
[
1.55450297,
2.75696901,
0.9393294
],
[
1.76515213,
0.14699006,
1.17435638
],
[
-0.21894099,
-0.64929132,
1.46050028
],
[
0.40524974,
0.24088466,
-0.9389139
],
[
2.62160972,
-2.41841959,
-0.6598016
],
[
2.03530114,
0.40199138,
1.13945519
],
[
1.17020403,
0.88294975,
0.12666553
],
[
-1.48420821,
1.025696,
-1.59580388
],
[
-0.24539348,
2.22766706,
0.08353297
],
[
-4.0227799,
-2.48974078,
-1.1352375
],
[
2.36568628,
-3.02934247,
0.85875395
],
[
-3.11836654,
-0.37520343,
-1.94452491
],
[
2.34825169,
0.8010795,
0.01664885
],
[
-0.63595975,
3.80132895,
-3.62689202
],
[
1.50323116,
-1.89883975,
-1.33434017
],
[
-0.14479676,
-0.97020941,
-0.6078387
],
[
2.13438943,
-0.40767692,
0.40948967
],
[
0.88997623,
1.29299786,
-2.27084365
],
[
-3.36930063,
1.61885208,
1.59834111
],
[
-2.8613264,
-0.71604948,
-2.47244218
],
[
-1.11815498,
-0.40830786,
-0.96110508
],
[
1.27132052,
-3.77196405,
0.75111203
],
[
-2.56755526,
-0.02194172,
3.35438095
],
[
-1.18366096,
-2.4026202,
-0.37641928
],
[
0.06159229,
0.92336174,
0.36290087
],
[
-0.56705307,
1.67598503,
2.98490038
],
[
2.75583679,
-0.56403277,
2.14127549
],
[
1.31508692,
3.4019785,
3.0680364
],
[
-3.70349371,
0.99501762,
-2.91233188
],
[
2.09209992,
0.69661809,
-0.49398922
],
[
0.90038247,
-1.54598425,
-2.21003875
],
[
1.55827769,
2.19588448,
4.37561026
],
[
0.00900722,
0.35177664,
-0.60684649
],
[
0.55310945,
0.94501947,
0.71908061
],
[
-2.00100809,
4.40605382,
0.75092156
],
[
-0.94640801,
-4.07707176,
2.97893576
],
[
-4.15893149,
0.19781215,
2.11427779
],
[
-1.8481679,
-0.72127685,
1.13896064
],
[
-0.10063894,
-1.83965891,
0.11568344
],
[
-0.31769898,
1.78399408,
-3.50704877
],
[
-3.22458085,
0.6640495,
-1.14586979
],
[
0.35905654,
2.08349881,
-4.07182555
],
[
-1.52329342,
-2.60595154,
1.25595664
],
[
2.42277776,
-1.25720914,
0.21542262
],
[
0.49421007,
-0.99071225,
4.84407038
],
[
-7.09446395,
-0.12486028,
-1.50941159
],
[
1.70241026,
0.54500164,
-2.73064402
],
[
-0.39836373,
-1.97146232,
1.70351498
],
[
4.39822928,
1.99545101,
-1.99133603
],
[
1.07589835,
0.1432156,
-0.49418408
],
[
-0.06925317,
-0.37592054,
3.83874228
]
] |
[
[
-2.789870681994324e-19,
-1.9697644632579865e-21,
-3.971309810980523e-21
],
[
-1.9697624860341684e-21,
-8.797117456912972e-20,
-1.656407252270931e-21
],
[
-3.9712924076903666e-21,
-1.6563786842206655e-21,
-7.092941776282592e-20
]
] | null | null | null | null | null | null | 7.254332
| 3.248185
| null |
CO_1130574005615676026172470
|
11305740056156760261724708467721547844540554670422034947237908015727969287595345604107549364048616620653545680229591266339307091647279488437742629118272124
|
3074169562465810537211947053078508819254478470616468333965307551052854324181961958555510374580662466229045502766771847956327788200736273211575966190699445
|
[
[
3.76983526,
-6.52954602,
-2e-8
],
[
3.76983527,
6.52954602,
2e-8
],
[
0,
2e-8,
8.37432626
]
] |
[
[
3.9969998792427734,
-5.319266718161452,
0.2405870914930394
],
[
3.866152593807268,
-2.480109358906532,
3.8660084640217884
],
[
3.8558910645577766,
-2.4276233560890836,
8.100530502764418
],
[
6.392160422706716,
1.8089001234827282,
3.831801196738702
],
[
6.455834523691307,
1.8453735247457193,
8.081719434261295
],
[
4.014876255031518,
1.8030019193943339,
3.8849501144786647
],
[
3.8172689925421563,
1.9724579483357807,
8.079090231177965
],
[
5.198697716954375,
-0.30590222520465293,
8.046934151253149
],
[
2.724245932204859,
-0.3429933113631359,
8.050337309845078
],
[
5.09718046731233,
4.052105687941409,
7.892722537645817
],
[
2.6559248717700674,
4.0422200760719305,
3.795115122586078
],
[
2.6128805911974053,
4.133541924979438,
8.000931729636896
],
[
1.4149218667654346,
1.9566646641689482,
3.880865704802544
],
[
1.417618015209693,
1.9058429320536767,
8.025945919095337
],
[
0.2105470711229342,
-0.32633409907303557,
3.761222200992674
],
[
5.177856638299274,
3.9085527599975034,
3.7670176664523662
],
[
0.21243624876630168,
-0.1996373241923998,
8.129062927818973
],
[
5.3031800585346724,
-0.21432300156048023,
3.8920563103340466
],
[
3.947542354958993,
-5.173490018977864,
5.93716926958954
],
[
3.9608013211712434,
-0.9880336514571457,
5.982518520175583
],
[
3.889276425151069,
-1.0260261515025968,
1.7740931431715974
],
[
2.62555827771257,
-3.1698365963145547,
5.875509195217613
],
[
2.6608266699454135,
-3.1725041869807504,
1.7154849955500122
],
[
3.8989708237976033,
3.380266067042569,
5.9172379805745825
],
[
3.8468433512882036,
3.398670888421249,
1.7351437465728716
],
[
3.9157626435126454,
-5.38556668013184,
1.7434974450841518
],
[
2.6725002697436104,
1.1543690981979868,
5.929933536110082
],
[
1.4712440327023266,
-1.0285998927261693,
5.93241978314698
],
[
1.4298502235628336,
-1.125591411857785,
1.6765742810554543
],
[
6.544580967555832,
-0.8655537332255967,
5.939639290315136
],
[
6.37809953824598,
-0.9281925924325833,
1.7103183780949691
],
[
5.277921858444218,
-3.1240621277503626,
6.012607049168795
],
[
5.125131603761218,
-3.178235495942813,
1.7393486431294782
],
[
2.660307906155178,
1.0594008248555917,
1.950216201174461
],
[
5.132624908689211,
1.2249679110978158,
1.7959156393808013
],
[
5.218696089935936,
-0.20877209765200705,
6.5073381354794995
],
[
3.8630575968002274,
-2.4185082443186747,
6.4748264818718795
],
[
3.9187951400212704,
-1.045891123566751,
0.259768750110707
],
[
2.7315232199499473,
-3.2818990195083715,
4.300293986975448
],
[
2.692948305268136,
-3.198313396495098,
0.2281989571531016
],
[
3.959196392492374,
3.3064475214710054,
4.386328066703977
],
[
3.8201999652121295,
3.4718251758222056,
0.14494485938058319
],
[
2.7708670714352044,
1.2109995205885744,
4.354064712220031
],
[
4.090196204358573,
-0.9746008771187636,
4.466622098691157
],
[
2.656557636393929,
1.1360909263396197,
0.1999761510409808
],
[
1.4362508384014219,
-1.0813107117421232,
0.0527461930961308
],
[
6.450780944257092,
-0.9837782850194076,
4.308090491762653
],
[
6.399952632324457,
-1.0336218457315969,
0.1265052491019794
],
[
5.3121411054566625,
-3.213115867160093,
4.48333867068501
],
[
5.104409497879997,
-3.1780559371248303,
0.19111693807629462
],
[
3.9437817933824424,
-5.312311566354242,
4.418381946470544
],
[
1.2853276322726777,
-1.2126463169512984,
4.2040698023421905
],
[
5.173556120146219,
-0.24136662195985295,
2.3168635455466706
],
[
5.133292659567427,
1.1697619668844954,
0.1968863597272256
],
[
3.9754321326830064,
6.1312515534646295,
2.189637618280102
],
[
3.9292220509626947,
-2.3796612427472517,
2.2412335749075503
],
[
2.7566690380351644,
-4.571947624651579,
6.434453848376435
],
[
2.6980412762128316,
-4.636920339388716,
2.248586477679633
],
[
3.903449424717797,
1.9790535042439552,
6.478719970849674
],
[
3.916056130704529,
1.8184858201214857,
2.4098813807889488
],
[
2.77978668901084,
-0.2948682102675806,
6.497564626524267
],
[
5.22056227250461,
1.1199149657491199,
4.488530096292183
],
[
2.640425039935045,
-0.3320067766090406,
2.1532637123728313
],
[
5.115610324833972,
4.017065453328621,
2.2167719362654768
],
[
2.6913472995922474,
4.196795461564184,
6.332816603512516
],
[
2.7853276339706,
4.130741519690095,
2.309619682980276
],
[
1.4213653445739942,
1.9265191930512946,
6.542461657476327
],
[
1.4003479098124376,
1.945403805292946,
2.2855939017331712
],
[
3.9001879550482665,
6.301591879222617,
6.550867065887599
],
[
5.140945879752372,
4.06465357827108,
6.405264741934801
],
[
5.212063103586461,
1.2289553841317573,
5.928832982381451
]
] |
[
true,
true,
true
] |
C71
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 71
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_validation__2994",
"BB_training__13572",
"RR_validation__2036",
"CA-9_training__9948"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4957455080011138584542102
|
4957455080011138584542102814581914096228255190940571772959756641153251225974585504869116345566812606176240426620325653298563550882231908267797727926227895
| 2025-04-16T21:17:32
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -483.352509
|
[
[
1.01146047,
0.62319368,
1.12924955
],
[
2.92435919,
-0.70669586,
0.36518032
],
[
3.36443207,
-2.45573438,
-1.23238877
],
[
-0.99031096,
0.03342483,
2.72716907
],
[
-1.5764618,
-0.15249579,
-0.29049381
],
[
-0.2516606,
-1.32109727,
0.61361892
],
[
-2.87050267,
-0.95233843,
2.84713455
],
[
-1.89652806,
5.66503916,
-1.96357678
],
[
0.06793821,
1.02467972,
2.96110697
],
[
-0.55991902,
-3.33037291,
3.72154977
],
[
-2.40186814,
0.91990344,
0.12800828
],
[
-0.07879881,
2.27637571,
-0.56241679
],
[
-1.78895359,
1.51739698,
-0.92711469
],
[
-2.85567945,
0.28845283,
-0.12208573
],
[
-0.12908489,
-1.62477611,
1.99420838
],
[
-1.65413879,
-3.63237987,
2.43426613
],
[
-1.83535366,
0.47232975,
-0.73881264
],
[
2.51336069,
-1.29796045,
-3.76955567
],
[
0.32289828,
0.59843281,
0.60840268
],
[
4.68023815,
-1.12638907,
1.97096882
],
[
-2.32333971,
-3.64025702,
1.2055336
],
[
0.8134178,
1.43880451,
1.93948393
],
[
1.88430632,
-1.437479,
-1.54440434
],
[
1.42277374,
-4.93719799,
-2.99205754
],
[
-0.3446244,
-1.93227722,
-0.45679008
],
[
-3.83197273,
-1.01564361,
-0.9377152
],
[
-0.85438118,
2.79711258,
-0.40793288
],
[
-1.16522638,
2.02617329,
-0.64607679
],
[
0.95543934,
0.15697537,
-1.43872059
],
[
0.30997385,
-0.7246264,
3.60899728
],
[
2.71988633,
-2.92817607,
2.03112836
],
[
0.84341349,
0.8886646,
-0.07544788
],
[
-1.1347089,
1.59727257,
1.41448998
],
[
-3.00153864,
2.12518096,
2.26063166
],
[
1.90409667,
4.84126489,
-4.17917151
],
[
-2.29006419,
-1.75420585,
-2.70771697
],
[
-0.18438997,
4.22421744,
-0.96141338
],
[
0.07101662,
1.87900325,
-1.24912217
],
[
2.74538187,
0.12380179,
-2.65859361
],
[
-2.1750803,
-0.14774856,
2.35332612
],
[
-4.28805597,
0.50544257,
-0.487456
],
[
0.11286821,
-1.50322479,
2.337414
],
[
-1.22331992,
-2.00440929,
1.58660991
],
[
2.80484832,
2.9146256,
-0.63034912
],
[
6.82410732,
-0.69116517,
-1.07688683
],
[
-1.29400528,
-1.15230172,
-0.90658511
],
[
2.19303727,
0.79780308,
-2.09694633
],
[
0.61354573,
-2.18849629,
-0.1951515
],
[
-1.11426391,
-0.3370893,
-1.55615934
],
[
0.2574521,
1.98584827,
-1.66094277
],
[
-1.16569784,
2.47217169,
1.54748846
],
[
-0.11964358,
0.75917675,
0.59424984
],
[
4.77951558,
-0.46227869,
-2.00303202
],
[
-0.7402278,
-1.49584335,
-1.90493788
]
] |
[
[
-1.0834745676880229e-19,
3.098211169198296e-22,
2.1031077555928264e-22
],
[
3.098214974086211e-22,
-1.0733155878514223e-19,
5.484336190795007e-23
],
[
2.1031033056562257e-22,
5.484332745290052e-23,
-9.184721418673426e-20
]
] | null | null | null | null | null | null | 6.943042
| 3.299968
| null |
CO_7035700438418954959638128
|
7035700438418954959638128294832920109503065824498040670079681086345745702435231829622766684933496187318313878673597663316803199246529883660695176212415575
|
5355803418890177736383880870065245100801775741421588876955500935695947402267884642879921278520334603077832455015867771655801441838331918000127144206767970
|
[
[
-4e-8,
5.36012377,
5.36012377
],
[
5.36012377,
-4e-8,
5.36012377
],
[
5.36012377,
5.36012377,
-4e-8
]
] |
[
[
8.868208238580372,
5.713113561908552,
5.779912175246105
],
[
7.9459155906926515,
4.821192715559244,
6.643232855274731
],
[
6.246179177635949,
6.667284708477646,
3.0542952375929557
],
[
2.713756093373124,
2.96872206746568,
2.9761797685262468
],
[
4.571620392179507,
4.823413655387686,
3.0125716183298583
],
[
8.05669267945284,
6.6164861050615595,
4.846364928588303
],
[
4.582453524316561,
2.9986315446468064,
4.74354191479211
],
[
6.320079580020473,
4.716578548997162,
4.875520049083091
],
[
9.858382653997365,
8.354973626933898,
8.359143535251887
],
[
6.184732366977779,
4.861204860480103,
8.389476663326695
],
[
8.112924599486492,
6.5491859853092835,
8.4034385394783
],
[
6.263681523026402,
8.369557263675107,
4.89501008897862
],
[
2.7408562762976856,
4.720006790603132,
4.801186080110534
],
[
4.576578600700401,
6.589416635531887,
4.7808551167502635
],
[
8.091190959030655,
8.402423760793923,
6.583905704832748
],
[
4.481386607836575,
4.833167459792779,
6.548177397687521
],
[
6.31054519255918,
6.604268935492131,
6.6510972283482905
],
[
9.757979038475783,
4.818411936240574,
5.018145264950318
],
[
6.274661991628045,
6.562250912056737,
10.183277566987094
],
[
7.972395594277944,
8.40729953104001,
10.121991238384151
],
[
6.362515759968046,
10.277870350987218,
6.630886492488364
],
[
2.7224147572164195,
6.5280953189468,
6.525893808895557
],
[
4.465811628893989,
8.37095405842911,
6.667267114076803
],
[
8.108465551872916,
10.294156108911949,
8.473245079277037
],
[
6.298861744085619,
3.0614659039929633,
6.615614776557093
],
[
9.920827948203208,
6.64466377982625,
6.623950653387268
],
[
5.430198347590907,
7.441950957350869,
7.554435942768101
],
[
3.6489730985341153,
5.657728487863238,
7.501130436201196
],
[
5.405835593084272,
2.1430334629483108,
5.739816813898418
],
[
7.162756111737528,
3.9107435892236677,
5.674321555359581
],
[
5.375268790219841,
5.8087826324730205,
2.1104797693899893
],
[
1.8133198926426344,
2.0997099677799818,
2.1037302750424343
],
[
3.605472075813292,
3.8644235163635354,
2.1335234914340484
],
[
7.219775875663356,
5.6978915202503435,
3.920331081542426
],
[
3.5994437590563613,
1.9969620091767601,
3.9836366364767786
],
[
5.479998801684379,
3.9584763618310173,
3.9701256797110043
],
[
8.981908833293263,
7.386044209858344,
7.526462783695295
],
[
5.369160219407382,
3.8855494528510075,
7.501086161772686
],
[
7.075423172170792,
5.700374102010158,
7.595601640233577
],
[
4.544127915591565,
6.549112243415401,
8.37841502928601
],
[
5.500183460231207,
7.496865492285734,
3.9722090929489866
],
[
3.6464966275959014,
5.692526425102241,
3.86024458962051
],
[
7.207451275869677,
7.543355923511805,
5.709591852992894
],
[
3.578391806189416,
3.8147275979555544,
5.67152144042413
],
[
5.256577519048177,
5.723948958555888,
5.744426775559613
],
[
8.97747717611997,
9.318347978472062,
9.353266558633544
],
[
5.2833333139181695,
5.668092166811685,
9.4036596826466
],
[
7.157942211215029,
7.526165242958409,
9.281113892171364
],
[
5.401228057142329,
9.29812323937967,
5.856618440707452
],
[
1.8601490699251393,
5.633654630866185,
5.704102577297301
],
[
3.6252421156489385,
7.42258114550372,
5.636374291077892
],
[
7.23093852092685,
9.318369217925534,
7.518367870469717
],
[
1.6612116259629128,
3.929952262921514,
3.971450502262249
],
[
6.335320904061039,
8.440600170132166,
8.428559456011572
]
] |
[
true,
true,
true
] |
C54
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__18621",
"BB_training__1358",
"RR_validation__3879",
"CA-9_training__13009"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4969083612411433548152509
|
4969083612411433548152509969572469990321463644134748002552655943818332454129351983172193919311366060155974894781468796875422045578234798922262140376613105
| 2025-04-16T20:29:58
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -501.659367
|
[
[
-0.55142576,
4.19314354,
1.15258077
],
[
-0.43649104,
2.73273262,
0.9037211
],
[
0.1474155,
-2.83818539,
-1.79151185
],
[
6.08860417,
-4.32322281,
-1.04351612
],
[
-1.18935231,
-1.39530383,
0.52878514
],
[
1.29966592,
-0.89509744,
-0.71627739
],
[
0.97377447,
2.10026806,
2.20003058
],
[
-1.92086747,
0.88099977,
0.63838149
],
[
-2.59659929,
-0.33483974,
2.50006062
],
[
2.63515164,
-0.36499981,
3.07809394
],
[
-0.30360742,
-0.27252101,
-3.10661551
],
[
-1.66452012,
0.24759155,
-0.21766818
],
[
-2.20440687,
1.86790752,
2.14160293
],
[
-1.32562296,
1.11574674,
-2.4258465
],
[
0.72167909,
2.05179705,
0.72226283
],
[
-1.19466424,
2.39310417,
0.19072168
],
[
2.93985179,
0.67090884,
-0.32931373
],
[
-1.92686379,
-3.15711134,
-1.52057586
],
[
2.86220067,
2.72189136,
-1.2167912
],
[
-0.0836549,
-0.66528968,
-3.89822003
],
[
-4.60167629,
-1.29047695,
-2.29643106
],
[
2.03871651,
1.18745757,
2.08202249
],
[
1.19068518,
0.53471553,
1.52580717
],
[
0.75399454,
-2.83055552,
-0.32296145
],
[
-1.07306922,
0.45105219,
0.03879608
],
[
-0.45120053,
-1.421887,
1.13148262
],
[
-0.9715826,
4.55530583,
-0.73023393
],
[
-0.5659784,
-2.18507937,
-1.89678381
],
[
0.30584752,
0.89036627,
0.88707676
],
[
-1.76461909,
1.72117055,
1.0440197
],
[
0.36932172,
0.6987235,
-2.96177015
],
[
0.66505097,
1.55607996,
-1.35933732
],
[
-2.56086163,
-1.00933658,
-0.8864499
],
[
4.26253436,
-2.83926098,
2.66101242
],
[
-0.03873347,
-5.02974444,
1.65452115
],
[
0.98785164,
-1.4364709,
1.39619307
],
[
1.64898197,
1.26446199,
3.54002517
],
[
0.08280386,
-0.77514622,
-2.96014148
],
[
-0.47699275,
-1.40632902,
4.54713845
],
[
-0.3320531,
0.30752772,
-2.34372393
],
[
1.38063854,
-0.67265367,
1.5171215
],
[
-4.46485644,
1.07622241,
0.45154035
],
[
-0.25191425,
0.29020505,
1.57207808
],
[
-0.2827684,
-1.02435594,
-3.41331712
],
[
1.69516542,
0.60113479,
-2.03371128
],
[
-2.95480799,
-0.07182342,
-0.5949444
],
[
0.87705982,
0.12251343,
0.38320181
],
[
1.39386384,
0.1193555,
-0.39947868
],
[
0.01587884,
3.50213501,
-3.13398653
],
[
-0.14381076,
2.39226528,
-2.78157251
],
[
0.01485161,
0.14930363,
2.97191994
],
[
-0.50527109,
-1.09987759,
-0.59720653
],
[
-0.07074477,
-3.18293614,
2.74914032
],
[
1.37739277,
-3.08647898,
0.67305281
],
[
0.00438004,
-1.47185502,
-0.45064544
],
[
0.17565867,
2.68478797,
0.54665058
]
] |
[
[
-5.399121188824245e-23,
-9.300797726996725e-23,
-8.175587589688658e-23
],
[
-9.30079923929946e-23,
1.8883794690208335e-27,
-1.2675776181020678e-22
],
[
-8.175587589688658e-23,
-1.2675774247680518e-22,
-1.4229974198781422e-22
]
] | null | null | null | null | null | null | 7.539913
| 3.125294
| null |
CO_4043525149179509613048056
|
4043525149179509613048056955760909272789153317315575147094897115534725403235185954572785968019893354186209831444584820304291995382378311061440734241900906
|
8971465911407685120541878209005232635251635442318082821418302159735677393017213451568992096814234845080901727927607533705652178145806763501457709132398979
|
[
[
17.36551637,
0,
-2e-8
],
[
0,
17.36551638,
-2e-8
],
[
-1e-8,
-1e-8,
6.52896665
]
] |
[
[
10.780780502972036,
11.194827731814676,
6.164359028418265
],
[
3.934862771070206,
9.838599316907676,
1.6439388779974704
],
[
3.983827274217148,
8.800319953461498,
2.5779501925715964
],
[
4.823740339399962,
6.973244133349295,
4.367143056590866
],
[
5.897484077965419,
6.451728501041813,
5.24761618996292
],
[
3.7685731932566098,
9.61759099688494,
0.2610596061589703
],
[
4.379075805024832,
7.411730719049211,
2.024525795980709
],
[
5.213036146150647,
6.681066370265127,
2.96529733194521
],
[
7.224949126759985,
6.164969125015781,
4.735505982066275
],
[
8.196213743445787,
6.3728291449555305,
5.697834728297373
],
[
4.584504135126759,
7.293173562305559,
0.6761447346090405
],
[
6.450022165885361,
6.068913337469237,
2.507201787940311
],
[
4.191582577942775,
8.048953823226755,
4.866125469534925
],
[
7.565489683267227,
6.006880759418064,
3.423887116073015
],
[
10.25769173009877,
7.576637650235034,
6.220970005478629
],
[
5.641847882208073,
6.358789828101476,
0.1361208449126264
],
[
6.626947258478265,
6.002294530106567,
1.0966623524469916
],
[
8.797414696938175,
6.523979645669636,
2.948093631454554
],
[
9.578008896022533,
7.076164687291871,
3.9082202876369743
],
[
10.789019051733513,
8.872927777265883,
5.847559988974295
],
[
8.065975851544236,
6.20229179373657,
0.6247136458360688
],
[
9.037197401857554,
6.530652347531397,
1.516456362392288
],
[
10.36612948577977,
8.164075737804897,
3.4169877554349832
],
[
10.741035874700449,
9.191584484087766,
4.401802458420515
],
[
10.15390534014455,
7.3256192924896935,
1.0811091077969197
],
[
9.40268247294237,
6.96493091196605,
5.269323301914818
],
[
3.9708187638145396,
9.043705651574891,
3.9424006727452
],
[
4.269654470665714,
11.22565795484535,
2.106531897976528
],
[
4.85797559165132,
12.055762112866267,
1.1002306889453957
],
[
11.015971072063177,
10.451492812613399,
3.870478154000483
],
[
10.689113848379009,
11.528419477178277,
4.826810240726701
],
[
10.87356845663737,
10.64296152523427,
2.4874669312434223
],
[
10.020303561378459,
12.732012130709148,
4.292271923045652
],
[
8.991269599534107,
13.38859709404001,
5.168475439741896
],
[
11.029080653377848,
9.975793150181957,
0.1511669687666358
],
[
10.370786745880572,
11.914182445778543,
1.9378276357491506
],
[
9.679457723357672,
12.73159101919225,
2.8197836938072176
],
[
7.699325542241211,
13.639440242235104,
4.752167047036661
],
[
6.634517922101552,
13.349297019608425,
5.597325981340376
],
[
10.24601082414915,
12.149701395482921,
0.5821227060103509
],
[
8.52542573479453,
13.40435682541912,
2.3618226477892117
],
[
7.522944689275324,
13.455128557836902,
3.326535709805321
],
[
5.440268960385266,
12.679379332989198,
5.228614801096237
],
[
4.687302079168172,
11.871264086349884,
6.286760379900324
],
[
9.242874927255176,
13.05947958381493,
0.0794211973901312
],
[
8.291627885702306,
13.4148916180037,
1.0085945472234334
],
[
6.155908492492954,
13.10506735947762,
2.8757274746240387
],
[
5.173810742750025,
12.599695058349786,
3.859049398003018
],
[
4.07092662137002,
10.624471412846598,
5.86092230841953
],
[
6.948730103993012,
13.210484903876264,
0.5522706408206796
],
[
5.935311735398362,
12.901371938383159,
1.4517768240609892
],
[
4.366202224563946,
11.521306737405958,
3.467632887492981
],
[
3.9996974432285595,
10.49272393104531,
4.369477550801884
],
[
4.011869278050108,
8.326838898049655,
6.271046924854812
],
[
10.607355786011023,
8.330331457204164,
2.0271109320946588
],
[
10.976872268215914,
9.579210946209814,
1.5395594968763249
]
] |
[
true,
true,
true
] |
C56
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 56
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__5158",
"BB_training__18464",
"RR_validation__232",
"CA-9_validation__6570"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4969815680448277017550980
|
4969815680448277017550980129393894049058656587394101032210587888370430201084285008729570509379388108136339755148399797277911709407347519730431609785165936
| 2025-04-16T17:34:29
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -617.137878
|
[
[
-0.30681453,
-0.4352663,
1.21081967
],
[
-2.24905299,
-0.23310664,
-1.04754791
],
[
-0.53893692,
-5.60154676,
1.58755163
],
[
-1.04178094,
3.74263583,
0.46112873
],
[
-0.90279177,
0.24275761,
0.29613959
],
[
-0.56969667,
1.71005382,
0.30791948
],
[
0.07156048,
-3.64818071,
0.30909837
],
[
4.86706906,
2.18805811,
-0.84086246
],
[
1.05597381,
-1.06423726,
-0.36742111
],
[
-1.12630868,
-3.88845914,
0.92955826
],
[
2.4242151,
1.50096887,
0.09198429
],
[
0.33536788,
-0.31148562,
-0.78151958
],
[
-1.14594604,
-1.66703179,
0.22931926
],
[
0.46614535,
0.91390657,
-0.17522702
],
[
1.02071894,
-1.83155347,
-0.12783634
],
[
0.17971296,
-0.23247631,
1.38254089
],
[
0.13533974,
-1.84572421,
1.81254996
],
[
-3.00293391,
0.72115164,
-1.13320269
],
[
-0.20239735,
-1.944851,
0.82614267
],
[
-1.07317584,
0.4855051,
0.39773885
],
[
-1.09197695,
0.70818578,
2.15789763
],
[
-4.58467283,
1.32269237,
-1.45315582
],
[
-0.68709239,
-2.7420023,
0.3534111
],
[
0.42654371,
-0.44905396,
-1.45174453
],
[
0.82514319,
-5.93222101,
0.75717659
],
[
3.10402822,
-2.86537606,
-0.50542567
],
[
0.02832091,
2.30871463,
1.29508972
],
[
2.65049426,
0.23252243,
0.28961355
],
[
0.35564392,
3.42519876,
0.96882932
],
[
2.07018995,
-0.3380783,
0.3862671
],
[
-0.24002716,
-3.86845008,
0.18512904
],
[
0.95076905,
3.64641462,
-1.69138734
],
[
0.85788515,
-1.34229988,
0.2128401
],
[
-0.65867347,
2.26615136,
0.57412045
],
[
-1.15314161,
-0.82738385,
-0.53977527
],
[
5.4204758,
-2.38813607,
-0.83162228
],
[
-0.43063414,
-1.10555581,
-0.55987832
],
[
3.50378903,
0.10186881,
1.2745071
],
[
3.22713199,
-3.33640037,
-0.78155238
],
[
-0.94481694,
1.34236609,
0.20752303
],
[
2.13856197,
-0.03462202,
-2.15283916
],
[
-0.82791219,
-2.84274945,
-0.49772424
],
[
-3.15776725,
1.42714602,
-0.85015674
],
[
-1.89217093,
0.33254681,
1.36136755
],
[
-0.14357872,
-2.2821722,
-0.6121181
],
[
3.20463862,
0.08126198,
0.94488531
],
[
0.91575635,
3.25568873,
-0.42908066
],
[
-0.26450545,
3.14204517,
-0.02123606
],
[
0.24709512,
2.48888066,
-1.22192236
],
[
-0.77480396,
2.6863157,
0.3904576
],
[
0.94076033,
-0.73908227,
-0.08161933
],
[
2.41662682,
-0.49905201,
0.15507815
],
[
-0.58309615,
3.14458715,
0.67627551
],
[
-7.27364618,
0.25522746,
0.80401929
],
[
-0.40986425,
-1.74948024,
0.50607341
],
[
2.66950381,
-5.64038977,
-0.60581776
],
[
-1.12013414,
1.81651592,
-0.04602355
],
[
-1.92345689,
1.45839058,
-0.31844455
],
[
-1.43176298,
-1.00141557,
1.57571802
],
[
-4.10634715,
2.4863618,
0.17616367
],
[
0.73209711,
1.55892295,
-1.43910811
],
[
0.64983432,
2.01155716,
-0.27685922
],
[
2.79008136,
-1.67127795,
-0.10347063
],
[
-2.51983383,
2.23314603,
-0.89627705
],
[
-1.13875343,
2.70180548,
-1.23803153
],
[
1.67320305,
-3.75540942,
-1.69594727
],
[
2.79696497,
0.77422488,
0.98671472
],
[
1.17979836,
2.87706833,
-0.73798457
],
[
-1.55820418,
0.66025903,
1.75571817
],
[
-0.54031747,
5.83209093,
-0.42590796
],
[
-3.44971016,
-2.20389877,
-0.00997919
],
[
-1.26473009,
2.23521908,
-1.88862282
]
] |
[
[
3.36994387983875e-22,
1.0849598647217256e-23,
7.209932054890145e-28
],
[
1.0849590848532915e-23,
3.263263288673467e-23,
3.3121211234230814e-27
],
[
7.210041048082479e-28,
3.312117194799157e-27,
2.0890177898837413e-23
]
] | null | null | null | null | null | null | 7.322398
| 3.048772
| null |
CO_3628037794314348309980024
|
3628037794314348309980024625524607560153164270437058420345732908983896058884774432812782376544050685739444098591356660979731608539592476336022321201617995
|
7342869776956242092604626240551377366035345575500272491854835957001166773950266421278830146265638639690102844130425147941492361344014678224683290873671618
|
[
[
14.62153329,
1e-8,
0
],
[
1e-8,
14.62149288,
0
],
[
0,
0,
14.99720869
]
] |
[
[
1.25612539776776,
0.4793345011500584,
7.345641964659301
],
[
14.293506796394157,
3.7401735020317917,
7.600974541657505
],
[
9.308781925001153,
13.644682414708626,
7.641450658163033
],
[
9.645571102628349,
8.618777596465328,
7.400176914507096
],
[
9.35587085866461,
3.807849809524553,
7.4977435052211945
],
[
4.516312956139936,
13.573780160587107,
7.5049414155319605
],
[
4.4875221303266715,
8.810208903609306,
7.554392161661758
],
[
14.14190621000954,
8.772044620571426,
7.33722328156117
],
[
4.512253427083058,
3.990498863400135,
8.132427326619124
],
[
13.348084597641229,
7.738405669283528,
7.390977926640823
],
[
13.226030175409194,
2.8093587370860456,
7.485635508785323
],
[
8.362680260158989,
12.617140918277398,
7.771438064651088
],
[
8.582969154678405,
7.763215268928413,
7.463372602401279
],
[
8.336777476166521,
2.831609867821887,
7.657958085768117
],
[
3.572040737596718,
12.624759297651165,
7.377183344115675
],
[
13.360248254615069,
12.753413820196664,
7.147312278170918
],
[
3.478969411194175,
7.8585789814398925,
7.4225842440108245
],
[
14.443720394313962,
13.59747663602759,
7.3341903960477905
],
[
4.552605643231534,
5.460543026508288,
7.868783746481182
],
[
10.827197591381434,
3.728907054537348,
7.411604637556788
],
[
5.960757268878762,
13.571357380204782,
7.4892816301620355
],
[
6.095793705160234,
8.685352175418771,
7.73048923612765
],
[
5.997707046613033,
3.9032996438231122,
8.056919080362539
],
[
1.24354927975727,
13.620506648005122,
7.481498678740273
],
[
1.020689328201346,
8.790920666475749,
7.273470297392067
],
[
4.483866448840444,
0.42761506631259055,
7.94215699010866
],
[
1.145201769582681,
3.759686898792227,
7.540497097838386
],
[
14.22458907752693,
5.206986461353662,
7.575187291231312
],
[
14.34531220250111,
0.4101084672019765,
7.20125618802424
],
[
9.441895191969486,
10.163063997869003,
7.450840934819915
],
[
9.43088999922536,
5.3632076055275695,
7.502968682700877
],
[
9.30984095359074,
0.3879469594297445,
7.623712109696588
],
[
4.591723804212798,
10.209403453291657,
7.50981595827247
],
[
14.243479370892413,
10.224302761137432,
7.224211215589327
],
[
3.6175786191271353,
2.960990629996789,
8.103097585528266
],
[
13.323544549689265,
11.313811459052234,
7.259942515209513
],
[
13.354487512259908,
6.240659040937189,
7.47821444000925
],
[
6.873365238833679,
11.141627146121714,
7.503374807112203
],
[
6.944049236659882,
6.366764148905507,
7.722236122213458
],
[
6.956584858526949,
1.2729563864310816,
7.906995884362868
],
[
2.089140036695259,
11.127108585279549,
7.51596481383537
],
[
2.047857742528926,
6.315643312430404,
7.725618442689312
],
[
2.248393384177932,
1.400862278626706,
7.695796193265074
],
[
11.818510789364932,
1.2833424747937137,
7.223621525343637
],
[
10.988443865008817,
10.3162742885653,
7.513540365078546
],
[
10.73658399948432,
0.3879033883567442,
7.351924145407455
],
[
6.01427880424241,
10.086958540224662,
7.609785251790794
],
[
6.039191115609787,
5.309447590616583,
7.840002003395855
],
[
5.967662863757048,
0.2961405041445071,
7.972942510247058
],
[
1.1203162167319167,
10.161195219172692,
7.273865773785222
],
[
1.0752201879896153,
5.279637872397581,
7.649720269006787
],
[
10.84864445744139,
5.235188833156507,
7.405832661848269
],
[
11.903117563982217,
6.1250528905544845,
7.406666956567694
],
[
11.998435343016453,
11.267032184900335,
7.362062108509808
],
[
2.2022024993918814,
2.9074443826633605,
7.70539125741285
],
[
13.278570022467092,
1.4294907305847488,
7.27026119467658
],
[
8.414178761507928,
11.07929718517736,
7.588159426831901
],
[
8.489995794811488,
6.305267466843895,
7.618001472571611
],
[
8.3945367719247,
1.3958150897029462,
7.558783044422015
],
[
3.671359694683484,
11.1398700791324,
7.410387614071595
],
[
3.528493128277642,
6.350964746223118,
7.7983817498393675
],
[
3.5961957953488253,
1.40475510581287,
8.079482680780817
],
[
11.807093426705807,
12.72569205349366,
7.329166481108728
],
[
11.969269329449846,
7.659841024152923,
7.506601006645594
],
[
11.776155717566118,
2.7079554662432104,
7.49442447296601
],
[
6.90048628331581,
12.645461140621713,
7.708960143164807
],
[
6.993999904487029,
7.741939825981851,
7.500152656825155
],
[
6.862206517527006,
2.7404916474838106,
7.995361387601477
],
[
2.158323869465552,
12.58048205330029,
7.351599605811404
],
[
1.992553694583809,
7.668102891881464,
7.41136558205027
],
[
11.156002980106075,
8.820762847945746,
7.48349975629578
],
[
10.795950211738328,
13.554969321861918,
7.593342612127252
]
] |
[
true,
true,
true
] |
C72
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 72
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__2742",
"BB_validation__142",
"RR_validation__753",
"CA-9_training__19867"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4959671958503985836282397
|
495967195850398583628239787831626810452593268617830885058083790411763688065333259484397862616734330891261450511634210864531657921792061505146127517718649
| 2025-04-16T16:08:59
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -501.66184
|
[
[
0.60653222,
1.2395983,
2.25287616
],
[
0.8103786,
0.01751048,
0.53715125
],
[
0.57674314,
-0.62046541,
0.52840226
],
[
0.32888822,
-0.64348917,
1.29270673
],
[
1.39322469,
0.24534261,
-1.90215062
],
[
0.37247446,
-2.35114408,
-0.72970696
],
[
-1.73801194,
1.39361297,
-0.88062366
],
[
0.23378351,
0.83899164,
-1.03754906
],
[
-1.26050999,
-1.31006681,
-0.8114048
],
[
-0.28503025,
-0.24047587,
-1.22965712
],
[
0.63247902,
2.73671668,
-2.42293494
],
[
0.45582298,
0.2544582,
0.88677002
],
[
0.46519942,
0.78270183,
0.24205887
],
[
0.31600003,
-0.61267275,
0.64090536
],
[
-4.65854778,
-2.53515717,
-0.90508172
],
[
-2.25752105,
1.15701979,
1.95372786
],
[
-1.72935203,
-0.44310228,
3.07735673
],
[
-2.33115961,
0.44664734,
2.34063825
],
[
2.28540799,
0.50678386,
4.42589433
],
[
0.28451946,
2.91295454,
1.46793184
],
[
2.27604882,
-1.12878719,
-1.22838343
],
[
-0.19563753,
0.37831916,
-5.14059547
],
[
-1.11181779,
0.4505212,
-0.72478839
],
[
-0.56662514,
-1.83727855,
1.29173347
],
[
2.80501851,
1.04876239,
-0.39484186
],
[
1.07904069,
0.65359868,
0.06081843
],
[
1.8983404,
0.16375757,
2.86634068
],
[
0.00486266,
0.43323865,
-1.68822316
],
[
-0.01594489,
0.61484271,
1.88902189
],
[
1.87576305,
-4.94237607,
-0.32284457
],
[
-2.01442287,
3.97421805,
-0.54334478
],
[
-0.80424639,
1.08631797,
-0.69158981
],
[
0.10944711,
-0.54097174,
-1.27460902
],
[
-3.51691898,
2.62589744,
1.09045345
],
[
-0.03070465,
-2.18001894,
-0.20412632
],
[
2.60386593,
-3.16080486,
-4.08523378
],
[
-0.50352219,
-0.42432635,
2.50540318
],
[
-0.41168546,
-2.24526295,
2.85548634
],
[
0.87826253,
2.99809487,
-3.21001136
],
[
-1.24571843,
1.67407524,
0.95579418
],
[
-1.93851663,
1.56971316,
-2.02304459
],
[
0.47420226,
0.0918895,
0.61839269
],
[
0.00374417,
-1.82462593,
-3.39736644
],
[
-2.89923915,
-3.38203439,
3.16315414
],
[
2.04103825,
-1.60424245,
-1.81660424
],
[
1.08537751,
-1.02731153,
0.19661737
],
[
3.42281226,
-0.27427866,
-1.85632733
],
[
-1.2067045,
-0.25073678,
0.35559608
],
[
1.42518954,
3.30324481,
-3.62212734
],
[
-0.0195977,
-0.25797163,
2.89259136
],
[
0.11772729,
0.41354912,
-0.26041914
],
[
1.18350109,
2.55987191,
-2.0863814
],
[
-1.89426013,
-3.39591155,
3.72690585
],
[
-1.35903463,
-2.11921568,
1.5715272
],
[
2.12685331,
1.9683965,
-0.81443836
],
[
-0.17777454,
0.81208628,
-0.38185991
]
] |
[
[
5.495055627115726e-23,
-3.088592994830372e-23,
6.482129169220527e-22
],
[
-3.088594503274077e-23,
7.696885171968911e-22,
7.638839378693092e-22
],
[
6.482129279577647e-22,
7.638840068183458e-22,
-1.0527663827899022e-23
]
] | null | null | null | null | null | null | 5.784457
| 2.807077
| null |
CO_1336995668553603866639739
|
1336995668553603866639739470276501806717462291030334509697256546401183459503644338354230473311530247344559256769087137156834066346385494715737083105997434
|
7477577543328186695854324384902393993914464703948444100235308048761042990111028547119952438004428301877292111367106219534039146302815538166267590115934063
|
[
[
17.36551637,
0,
-2e-8
],
[
0,
17.36551638,
-2e-8
],
[
-1e-8,
-1e-8,
6.52896665
]
] |
[
[
12.105630478582576,
10.340906075709722,
5.700474968048396
],
[
4.893116798076123,
9.86489227262438,
0.9773912525227403
],
[
4.8578234686069495,
8.722475901637559,
1.8321073532942613
],
[
5.995207134430936,
6.95041021684732,
3.723329815119789
],
[
6.944179116789146,
6.406717083447632,
4.684310461208239
],
[
4.908700257274544,
9.64578286181804,
6.12332043361066
],
[
5.480949945821339,
7.422699127419869,
1.4273065250485772
],
[
6.2109594376696196,
6.656144076681033,
2.375192219104974
],
[
8.313551150536002,
6.206803349341353,
4.248773867434837
],
[
9.378167747204758,
6.102079559384421,
5.225741536492723
],
[
5.607484303925978,
7.175144489808431,
0.050254225059195204
],
[
7.44748040896554,
6.117798309003341,
1.8586002024459316
],
[
5.137122963137608,
8.011010865611741,
4.177561646287686
],
[
8.522995082769588,
6.029336804197761,
2.8179577467551575
],
[
11.733123481574177,
6.833509551641476,
5.6849264995986015
],
[
6.731870395449828,
6.405263240354637,
6.030362118004662
],
[
7.742958145299187,
6.10241003251319,
0.42560830334438704
],
[
9.897968711153554,
5.916892481498526,
2.3682929260716303
],
[
10.868408118603694,
6.334528807686733,
3.263869974060143
],
[
12.365694195053637,
7.960719634053124,
5.1578739672192695
],
[
9.051390066922188,
6.038055339535527,
0.0862224302565996
],
[
10.12296572062996,
5.997645086811158,
1.0573768379065736
],
[
11.908946907936148,
7.251745341114832,
2.8852967199997748
],
[
12.366928538091013,
8.324022736097083,
3.764724760553758
],
[
11.278318879177068,
6.628206089434083,
0.5369479421635682
],
[
10.693647811222364,
6.247400452823487,
4.713003502679187
],
[
4.742578085423584,
9.042379448251474,
3.183393478041091
],
[
5.452969583796066,
11.086225015096794,
1.5049672080802448
],
[
6.148353628225603,
11.902479305517467,
0.5060928290854656
],
[
12.309034338312904,
9.71568236893534,
3.355241485690615
],
[
12.163827709320525,
10.626507521959905,
4.34767027031678
],
[
12.26712353493689,
9.904453522230634,
1.9794832918724095
],
[
11.435085725737377,
11.827690015330777,
3.9055943296391664
],
[
10.55579374326566,
12.413130368249524,
4.78836298337013
],
[
12.421399296906587,
9.072384277490572,
6.17556619609691
],
[
11.71675683598214,
11.198243709552463,
1.5871111334854884
],
[
11.168553357429271,
12.080972325498683,
2.482469201145942
],
[
9.227115367422838,
12.96000364798816,
4.268559565589458
],
[
8.140845705309307,
12.736490001212548,
5.304488572256501
],
[
11.598476659450434,
11.315804784564586,
0.1358523612346502
],
[
9.971062253894898,
12.689427546591176,
2.0561771691465465
],
[
8.852388885813623,
12.967347179625182,
2.9169018775379874
],
[
6.823253822351983,
12.569212150368651,
4.833937655713492
],
[
5.966499154486655,
11.848862223933546,
5.61806981667818
],
[
10.635031376646952,
12.329794294844014,
6.243586470624729
],
[
9.673033701224007,
12.82718367516698,
0.641008566030672
],
[
7.427093291803221,
12.839004205702835,
2.4748950809506476
],
[
6.5605321429484675,
12.341578017625126,
3.415802094663017
],
[
5.156131776743816,
10.639191988427172,
5.2077576280717555
],
[
8.348000173614095,
12.884090646797564,
0.11989334883078119
],
[
7.254860018763431,
12.630310294372416,
1.051689320142753
],
[
5.6124447592910185,
11.329736960446152,
2.913891964240188
],
[
5.074309459949399,
10.412951091163006,
3.7242078929173172
],
[
5.190116439013629,
8.316347175070318,
5.584220981650844
],
[
11.905154454930873,
7.460576444319257,
1.5045714188665777
],
[
12.335845483534579,
8.773930275181478,
1.0488591422689233
]
] |
[
true,
true,
true
] |
C56
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 56
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__3021",
"CA-9_validation__912"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4968437883210981214581474
|
4968437883210981214581474841008147819843296838291469431771452754684332353793076767740447833779279826059932307715058825447291289422747506294963776571325755
| 2025-04-16T16:01:25
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -483.872751
|
[
[
0.83858117,
-0.55046367,
2.13204454
],
[
2.02353966,
1.32542322,
-2.33218968
],
[
1.4452117,
2.52845899,
0.08265482
],
[
1.38942215,
-0.49894738,
0.53776253
],
[
-1.21534296,
1.94528487,
1.09939771
],
[
0.45097378,
2.0224888,
0.45118795
],
[
2.12516511,
-2.03241334,
-1.49203894
],
[
-3.45936206,
-0.60089962,
3.53867534
],
[
1.05610908,
1.23930104,
-1.35125554
],
[
-0.18346572,
-0.53287359,
-3.61946488
],
[
5.83643026,
-2.42999123,
0.65088869
],
[
-0.05142421,
2.89231476,
-2.26250992
],
[
-2.10486103,
0.90584754,
-1.55541915
],
[
2.87713043,
-0.21065521,
-0.61260416
],
[
2.19751842,
-1.56011436,
2.11192809
],
[
-0.82702525,
-0.15609171,
0.93486762
],
[
3.67811076,
-2.27936563,
1.19652623
],
[
-0.37614446,
-1.1722375,
-0.50751762
],
[
-3.71220379,
1.48158419,
-0.2010011
],
[
2.7735024,
1.27621288,
-1.54109124
],
[
2.0936203,
0.34430982,
-2.19423201
],
[
2.08913313,
-1.71724614,
4.46109178
],
[
-1.14383528,
-2.7091059,
-1.26839679
],
[
0.51291257,
-2.79758594,
1.38288721
],
[
-0.56435045,
0.59257597,
3.31971014
],
[
0.55641023,
-2.34357646,
1.40213939
],
[
-0.33057608,
2.44100483,
0.04151578
],
[
1.55807195,
-0.10821957,
-3.18750976
],
[
0.54200829,
-1.0955295,
1.11093019
],
[
-0.27838993,
-3.16123061,
-1.53501363
],
[
-5.27343635,
0.68364712,
0.97317636
],
[
0.63523713,
-0.0325402,
1.59795689
],
[
-1.06840844,
-0.52492327,
-0.11607073
],
[
-1.4611233,
2.54924729,
1.63840614
],
[
0.19225174,
0.86176905,
-0.83524222
],
[
-0.90460777,
-1.02052542,
-2.62419183
],
[
-2.23183656,
4.32218276,
0.68150364
],
[
0.3484473,
0.06480885,
0.0529389
],
[
-3.86062379,
-0.9916139,
-1.08832423
],
[
-3.33559669,
2.44054948,
2.56182722
],
[
0.17726116,
-0.77592291,
-1.05178684
],
[
0.7173614,
-1.02866568,
1.48976758
],
[
-0.12063742,
0.74539557,
-1.3915858
],
[
2.19919468,
-2.0815045,
-0.90644107
],
[
-0.25065449,
2.29385148,
-2.0502998
],
[
-0.02537983,
0.02065338,
2.40823734
],
[
-1.29009921,
2.15924956,
1.09334337
],
[
1.02597669,
-1.27350217,
1.55705531
],
[
0.0906541,
-0.22241021,
-0.09089043
],
[
-0.52207423,
-1.77031529,
-3.48426374
],
[
-2.29616999,
0.80145963,
-1.63236613
],
[
0.85772819,
1.98188388,
-1.23195567
],
[
0.46429141,
-2.03155451,
-0.56906305
],
[
-3.86457252,
-0.20958622,
2.22438075
]
] |
[
[
-7.131658841798112e-20,
8.732547998436819e-23,
2.758027663893396e-22
],
[
8.732566965232225e-23,
-5.817078852750029e-20,
-1.3200690271373718e-22
],
[
2.758024480006265e-22,
-1.320067354017989e-22,
-5.063525777454218e-20
]
] | null | null | null | null | null | null | 6.355504
| 2.953669
| null |
CO_1054763501376629394465958
|
1054763501376629394465958772198698922298333200004721395420140671990964568702316565617376065077532912256535880387340614435818590425668195646410867338907416
|
5025001661588139459166323549863174010875667587808167917664988360491782050696597308957366678076714133330586354994012311283073960699259648497141604836648474
|
[
[
-4e-8,
5.36012377,
5.36012377
],
[
5.36012377,
-4e-8,
5.36012377
],
[
5.36012377,
5.36012377,
-4e-8
]
] |
[
[
9.254350698065055,
6.016167241379758,
5.671728365411062
],
[
8.350834509397506,
5.137321987370019,
6.740388258751102
],
[
6.560156575359331,
6.861638507893638,
3.037905370778607
],
[
2.9585206770971078,
3.358850260848768,
3.0738497442079247
],
[
4.851759756581649,
5.133548487035541,
3.0532304063265356
],
[
8.356271230285648,
6.831999368525185,
4.796684190508844
],
[
4.711349705392754,
3.437775015122562,
4.875692763045735
],
[
6.695832886265156,
5.160547792517239,
4.762168329010131
],
[
10.12286193437567,
8.61079587854915,
8.443451312366282
],
[
6.617142342290457,
5.086000463443955,
8.547832995653216
],
[
8.23702786555264,
6.997832366184933,
8.397310039805928
],
[
6.559824073308478,
8.594542508741052,
4.942423973239647
],
[
3.035505387795488,
5.165089920878107,
4.9216754424060065
],
[
4.695052128779991,
6.91449350940726,
4.890235248387426
],
[
8.298682636299935,
8.702348575515892,
6.571103636880649
],
[
4.795418249191563,
5.117079439833377,
6.662302310327511
],
[
6.480020888719749,
6.91611546978373,
6.611426467971423
],
[
10.17579812816764,
10.480119318284105,
10.205452155526656
],
[
6.66999089867808,
6.894484247303357,
10.204611660975143
],
[
8.322244386562614,
8.730930778542731,
10.264380887505533
],
[
6.577182016711566,
10.462819116505813,
6.684796043217698
],
[
2.970499347742054,
7.032008649093448,
6.5828470510029735
],
[
4.827831815081197,
8.77619822941892,
6.725666249519609
],
[
8.38474396649294,
10.517219375150006,
8.336974703901934
],
[
6.55612871029176,
3.383566247742958,
6.528192334607658
],
[
10.166014749895671,
6.956431252222152,
6.527274172202979
],
[
5.715772395266122,
7.758712403003425,
7.545278115424178
],
[
3.8951747314833995,
6.061119610829916,
7.575567330468934
],
[
5.659612636072284,
2.5207846487340984,
5.655623578331643
],
[
7.491485908759064,
4.352334545151422,
5.786672855995515
],
[
5.799965655251103,
6.00163532868721,
2.126596533696287
],
[
2.0588885488547786,
2.50463810653276,
2.101261077990162
],
[
3.933527837476828,
4.265025605727326,
2.2309598725710966
],
[
7.5306495472375765,
5.965551712864629,
3.849341653510245
],
[
3.890991932300229,
2.4279498368461576,
3.967854821305915
],
[
5.7231713754829086,
4.286438429326698,
4.011660258405145
],
[
9.295602840963756,
7.689225567503999,
7.4838211206007985
],
[
5.67289034618829,
4.196201697121388,
7.5521706584571495
],
[
7.51017943463897,
6.034114543179838,
7.5997459778780705
],
[
4.914760481305832,
6.828155355164675,
8.39484771916862
],
[
5.653734282046476,
7.768119701654698,
4.017739698075802
],
[
3.8443073846447056,
6.082094432226557,
3.930223040354338
],
[
7.4474397222474416,
7.720058996102042,
5.764242601576194
],
[
3.827824521247929,
4.304297022175116,
5.796833788507331
],
[
5.6724887121814875,
5.958187438549822,
5.771750754570592
],
[
9.255651519889488,
9.578979333827546,
9.242748361847866
],
[
5.766120359723973,
5.947564785190283,
9.33204971239772
],
[
7.455941776007323,
7.871538707609483,
9.309131739232246
],
[
5.690136262940008,
9.590918285356933,
5.7852977034119855
],
[
2.1438316896659786,
6.086392339500139,
5.84107131859006
],
[
3.9450671388245686,
7.854386873648537,
5.810391457533044
],
[
7.4724437751583945,
9.537585898127862,
7.52415669524137
],
[
2.1104528723003755,
4.246008958516002,
4.061850434358499
],
[
6.654622190957409,
8.699025458893605,
8.396390563727767
]
] |
[
true,
true,
true
] |
C54
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__17912",
"BB_training__17780",
"RR_validation__2369",
"CA-9_training__36245"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4967758304851659516905978
|
4967758304851659516905978328572427627025539458869063945974141841331957096625755525347025757903074547420767373613286398736595182062059797349883192772601042
| 2025-04-16T16:06:34
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -484.339007
|
[
[
-0.15165568,
-0.24143066,
1.99611195
],
[
2.44151043,
3.81029456,
-1.57145939
],
[
1.28087933,
3.42547554,
1.16343212
],
[
2.4790028,
-1.51112176,
-1.34431734
],
[
1.23387725,
0.2778142,
0.72352966
],
[
2.37609391,
1.85783704,
-0.31792214
],
[
-3.03652417,
-1.94218682,
1.54253577
],
[
1.25215727,
-1.67499426,
-2.6825844
],
[
-2.26215165,
-0.73307013,
-0.18122122
],
[
-3.91335904,
-0.80058276,
-1.0409866
],
[
0.17745077,
1.36625656,
0.25187181
],
[
2.29237946,
1.28504275,
-1.88411184
],
[
1.91977761,
1.39427205,
1.40563244
],
[
1.2545486,
-0.29707722,
0.51256199
],
[
-2.25924275,
-0.13329103,
-0.56719785
],
[
-1.07198004,
-2.43015756,
2.60298214
],
[
1.51851588,
1.66781215,
3.03557065
],
[
-2.65646349,
1.36273151,
0.66356748
],
[
4.2067939,
0.02968377,
-2.23086628
],
[
-0.0207132,
0.82253963,
-1.30540685
],
[
-0.1672294,
0.59860958,
1.0314388
],
[
0.19893465,
-0.16874725,
1.13049022
],
[
3.0438577,
-3.90374391,
-1.17097639
],
[
0.10064659,
2.0806635,
3.16932091
],
[
-2.28230433,
-2.40954536,
1.65863696
],
[
-0.41980367,
0.76121955,
-2.93748521
],
[
1.47779659,
-0.46609238,
1.25735425
],
[
2.67924014,
0.80977427,
-0.55289431
],
[
-2.01749029,
3.37997575,
0.6308882
],
[
-1.68899497,
2.26828221,
1.126204
],
[
-4.71747966,
-1.32536827,
-0.54961232
],
[
-1.66741911,
-0.81672571,
1.44622673
],
[
-1.70272914,
1.86777984,
2.96570947
],
[
-2.60051683,
-4.41796289,
-1.11780091
],
[
-0.08062527,
2.48686023,
3.29904329
],
[
2.8963933,
1.83037921,
-3.56041799
],
[
3.25542821,
-2.4398523,
1.85115627
],
[
-1.28619734,
-1.78802344,
-1.9459466
],
[
0.18071903,
0.86378047,
-1.39131198
],
[
-0.38871812,
0.98402237,
-1.26969696
],
[
-0.03022303,
-2.99070841,
-0.21453356
],
[
-2.85112212,
-1.00428822,
-1.14064248
],
[
-3.47147065,
-2.67118327,
2.22582464
],
[
0.70042417,
0.80939854,
-1.36221355
],
[
0.12792458,
-1.30512028,
-3.91346069
],
[
2.63099464,
2.19035103,
-1.51493936
],
[
1.38631884,
2.2889917,
-1.1100781
],
[
0.55061021,
-0.89818698,
-0.56072422
],
[
-1.92172026,
-0.766157,
0.94305613
],
[
1.72452747,
-0.03616051,
0.3954137
],
[
-1.21586981,
-0.78378624,
0.03126573
],
[
0.45127911,
-1.15850442,
-3.43812244
],
[
1.23909331,
-0.01416889,
3.03111861
],
[
-1.19495631,
-1.39152422,
0.78592682
]
] |
[
[
-3.9497343570059567e-20,
-1.6905960129845155e-22,
3.4685747578925155e-24
],
[
-1.690596445451614e-22,
-5.412201745667345e-20,
-1.0624620114436414e-22
],
[
3.468591706227523e-24,
-1.0624628377434223e-22,
-5.70770874832883e-20
]
] | null | null | null | null | null | null | 5.246957
| 3.064914
| null |
CO_4148386350771180462591217
|
4148386350771180462591217700810189659208915232606858693319277641357615215321582516666255957915283299463904623145361770440509880858798773167935023819593871
|
12088111768003892494009286721146081040982173557333193810592767635955680932482630980464252145574192012888091130428819696114675251217862102543513430248143271
|
[
[
-4e-8,
5.36012377,
5.36012377
],
[
5.36012377,
-4e-8,
5.36012377
],
[
5.36012377,
5.36012377,
-4e-8
]
] |
[
[
9.79643218730987,
5.422871700491897,
5.492868110093258
],
[
3.469849689375922,
4.471132287748875,
1.0686343428705039
],
[
7.133251043953486,
6.342081546845866,
2.8076871425773002
],
[
3.489421269972391,
2.7855311512741436,
2.8082845552401654
],
[
5.30746740706313,
4.573598008693076,
2.8390703055702198
],
[
8.905073081519772,
6.3457939552023115,
4.621924054257068
],
[
5.357787230848644,
2.777637765660854,
4.616668104221852
],
[
7.062712510811842,
4.670844630617445,
4.7151276150811885
],
[
5.378671760384266,
2.8589599424062264,
8.176177730148034
],
[
1.8306958473049046,
4.630917094987104,
2.849973667737742
],
[
8.875420488113072,
6.364439990214094,
8.192350805532485
],
[
7.09040080718827,
8.146207710582544,
4.63659144344799
],
[
3.4829938788800354,
4.540639679949806,
4.551870586565184
],
[
5.305992501882092,
6.440809881487766,
4.595029056601693
],
[
3.5983809950548915,
2.8439150529387223,
6.4218034850474375
],
[
5.325810219560349,
4.686434872646689,
6.350562120035387
],
[
7.105382996451276,
6.418036363880212,
6.3499952202422625
],
[
5.342386336073943,
9.842776410845754,
4.599438442405654
],
[
6.932799325433821,
6.299047123605519,
10.023864535930809
],
[
3.483508276453299,
8.088247204711143,
4.624185825819208
],
[
7.1312546391297476,
9.917502633652896,
6.392896190670057
],
[
3.5028019885288617,
6.364000540686002,
6.323053536477888
],
[
5.253473673926154,
8.244217895974135,
6.397400851953112
],
[
8.869761149183857,
9.889956998021633,
8.15875557333031
],
[
7.155802263800262,
2.844342509806568,
6.34964366286912
],
[
5.328980478044231,
6.329441262234635,
1.151572703629684
],
[
6.155028378507274,
7.297710506975647,
7.257735775625428
],
[
4.3253918314838256,
5.435434075624822,
7.262738875345254
],
[
6.212778325446484,
1.8159404289588235,
5.549707318402244
],
[
8.015312371752492,
3.6451095200903403,
5.469426854805269
],
[
6.3341681910224255,
5.465846304622141,
1.9738736354255348
],
[
2.6768544364228766,
1.9304561774568527,
1.8490810826266713
],
[
4.4266655009771005,
3.6681454828184763,
1.896400939248123
],
[
8.035266878944924,
5.58064090034219,
3.7615039644859123
],
[
4.425417289402611,
1.8176204664065545,
3.6256566394535605
],
[
6.14081426764391,
3.6905386191266105,
3.8413575483945803
],
[
9.740860339731091,
7.322315659346704,
7.283501019592684
],
[
6.274304545994138,
3.8008428779181105,
7.31075411266593
],
[
8.008676953605422,
5.473561801435823,
7.313986951414658
],
[
5.286072500275941,
6.288644262026438,
8.167398478143344
],
[
6.223423195929901,
7.346091104502877,
3.7062753931763743
],
[
4.483207825066201,
5.514471364749342,
3.730998763080233
],
[
8.126527797666798,
7.360499103670172,
5.442754864548182
],
[
4.433972193696249,
3.6966606846191277,
5.5198528757451
],
[
6.1989081332943075,
5.591243225239371,
5.5869921646468965
],
[
9.71206011370747,
8.95629278713147,
9.105131633062788
],
[
6.142007030105424,
5.37605477147433,
9.093308995502474
],
[
7.904375845936856,
7.236246329249403,
9.109045715819592
],
[
6.25979457083342,
9.054659017982381,
5.5031522576466765
],
[
2.566091203822254,
5.444323264625288,
5.455314573706359
],
[
4.429743149924604,
7.291831911444108,
5.490185273984813
],
[
7.962285765352464,
9.06562447785296,
7.3846580263064805
],
[
2.6165199050471335,
3.675444095645589,
3.634597861765103
],
[
7.073995813180657,
8.193173637938465,
8.218667941214731
]
] |
[
true,
true,
true
] |
C54
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__3877",
"CA-9_training__29117"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4961384348122719839534439
|
4961384348122719839534439847180789471883797302601934377177066735253486170167980105715824105205885350974009732170919620191977520739684288042777803471858083
| 2025-04-16T17:06:11
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -396.924104
|
[
[
-0.23873823,
-0.57208753,
1.34907162
],
[
-3.82056521,
0.67747161,
-3.43515589
],
[
0.6614275,
-0.9250101,
2.00076426
],
[
-0.56325835,
-0.90559234,
2.50782229
],
[
-1.21659038,
-0.4613246,
-0.11042684
],
[
-1.44832298,
-3.08819495,
-2.15939646
],
[
2.88264134,
0.16932187,
3.28715198
],
[
-2.65374677,
-1.14248083,
1.60362683
],
[
-0.17891951,
-1.011937,
-3.01006655
],
[
0.80010025,
0.30597933,
0.06652492
],
[
0.65194022,
-0.21696754,
-0.56359165
],
[
0.20570825,
0.8836945,
-0.62448066
],
[
2.63803134,
1.87462806,
-1.92758216
],
[
-0.28110702,
-0.08903675,
1.35684693
],
[
0.72576076,
0.02831773,
1.33344486
],
[
1.14782049,
0.40169442,
-0.50006512
],
[
0.53105369,
2.54980141,
0.4863844
],
[
-0.46496004,
-0.53078221,
0.51135788
],
[
-1.87509264,
-0.99770645,
-2.38983955
],
[
-1.78640024,
2.54885752,
0.34527056
],
[
1.68456761,
0.8501904,
0.90101304
],
[
-0.8563405,
0.24108685,
0.34191323
],
[
-0.40371873,
-0.0045419,
0.13545225
],
[
3.26182527,
-0.76261713,
2.36997926
],
[
-0.78143148,
0.3814096,
-1.60620006
],
[
1.00999471,
-0.47124617,
0.50429826
],
[
1.12617754,
0.35470224,
0.96905395
],
[
-0.51531239,
1.56745317,
-1.97218221
],
[
1.42851102,
-0.35492532,
-0.06868047
],
[
-1.4803831,
-1.21834397,
-2.00240151
],
[
2.62732134,
0.3394557,
-2.62193033
],
[
-1.65438325,
0.57192531,
2.02768913
],
[
0.84729996,
-0.65274623,
0.3085208
],
[
-0.48819536,
0.61934947,
-2.08904508
],
[
-0.8409217,
-0.46614978,
1.00179634
],
[
-2.65867141,
0.05638511,
2.66205916
],
[
-1.3480049,
0.77634124,
-0.66754004
],
[
1.54391309,
-0.02110224,
-2.94732262
],
[
-1.2682222,
-0.0642066,
0.37949044
],
[
0.9911658,
0.91378697,
-0.81442647
],
[
0.1243459,
-0.67892326,
0.02320874
],
[
2.18073469,
-0.49024959,
2.49540703
],
[
0.11828797,
-2.0100825,
-1.55635798
],
[
-1.36674074,
1.00454886,
-1.15316584
],
[
-2.20643545,
0.01361289,
-1.2112397
],
[
0.50289446,
1.61935705,
0.35111566
],
[
-0.15645963,
-3.00658457,
1.45886036
],
[
1.13875836,
1.09544549,
0.89099805
],
[
1.44861863,
2.33185301,
1.30764211
],
[
0.27392723,
-2.03382298,
0.45412973
]
] |
[
[
3.5297279091061984e-22,
3.0175055311627715e-22,
1.5759052738368833e-22
],
[
3.017541246102882e-22,
8.383648730451846e-21,
-2.025224960340899e-21
],
[
1.5759040787852544e-22,
-2.0252336160789782e-21,
1.9286873267150654e-19
]
] | null | null | null | null | null | null | 5.182276
| 2.271273
| null |
CO_4147617461077427766489450
|
4147617461077427766489450275465493513603747450696092118602767872354208110786477667485978946491296904776254307314831991999153786708761129254620538043288880
|
7458534058985385909637633330305839183963535605553773028999350549088241543502290302842818112012342725425209275354275738362436471784383350039082185261281405
|
[
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] |
[
[
9.549914485323034,
7.294526492640142,
9.920852186224351
],
[
6.825783962826158,
9.078068345439402,
8.026225170511843
],
[
1.6665649759627121,
2.3062116681546567,
9.12969617212477
],
[
3.1201942272886143,
4.121974518332381,
5.774098940634483
],
[
0.49205881882265506,
8.563591001653975,
3.3205841339793114
],
[
3.594388880351297,
8.09353769237391,
4.164063627006815
],
[
2.1380862183750264,
7.133324196357576,
2.0836470095116484
],
[
6.87918174141862,
2.1814377515413352,
1.1797553693296385
],
[
0.167416909537752,
8.196675155797363,
1.037373248617328
],
[
0.571404535960069,
0.5732816880475826,
9.762156855577635
],
[
8.73207172062426,
1.3758096131781505,
6.558635718244302
],
[
8.60949066212839,
3.5194955173987807,
9.975244938345982
],
[
7.855344086644299,
2.5936384303697526,
0.5937452333920415
],
[
8.659623780613149,
9.961749904263648,
4.4113951239777025
],
[
5.627860310915301,
9.377965395930156,
7.192949276390606
],
[
4.432645936257581,
2.0694774035577463,
2.6561359357403784
],
[
4.0485594788371495,
3.185642684876435,
3.5303534070614004
],
[
4.169848340563637,
2.899245464002647,
9.564285903359366
],
[
9.026507456424937,
8.497215906905492,
9.292974535275107
],
[
1.0140434721675056,
7.945152361558108,
2.1889722357970074
],
[
1.186827883749095,
1.153741092555611,
6.043250519808857
],
[
3.1554489997636486,
7.083694708916151,
3.262852091242265
],
[
4.40134897845852,
2.098652437189119,
0.7183056488072675
],
[
7.929536802005687,
8.769698484416645,
8.419513959170168
],
[
1.245234098729824,
1.5173039605417122,
4.630706112279871
],
[
1.3557695734858801,
1.7139108897565623,
3.1462986201509344
],
[
1.0272070149184025,
5.698117390948388,
0.3355348662945195
],
[
3.2657244166728896,
5.102806115778084,
4.948276306401089
],
[
4.572011765593335,
0.20601636760466302,
7.617927657245987
],
[
1.3584892410640532,
1.6671504308157021,
0.473400992081087
],
[
3.329484146721446,
1.7819611246961862,
1.8090913623418687
],
[
0.2702414643264665,
2.192941240053788,
3.7456551285972735
],
[
0.046195884644913504,
1.40576701830334,
6.98156171018416
],
[
4.236862540208806,
8.251395502878543,
5.302153293407236
],
[
9.086273205473839,
4.581671970481613,
9.484695514048749
],
[
5.588246097738865,
1.9523607568680705,
1.4850458976768208
],
[
3.0033789999319542,
2.658982285358413,
9.129249787776109
],
[
3.5857982794998984,
3.2953650167914526,
4.848557060100537
],
[
2.1185934690726334,
0.858290601645407,
7.18968261814347
],
[
9.404434149517538,
9.025839278599546,
3.8714885586433527
],
[
8.474029796680687,
0.770480965696456,
5.418567394273324
],
[
5.028656360414442,
8.934190617363736,
6.004684330763455
],
[
1.8322022426171347,
6.218683265390967,
1.151646043363256
],
[
1.0131921648633542,
1.181522024306673,
8.311101407651515
],
[
3.4371235181876605,
0.679456922846464,
7.533217035645995
],
[
9.75791580463746,
5.779488921746908,
9.774803080030104
],
[
3.9364784432319886,
4.613364459980843,
2.909326576961854
],
[
3.35518781272108,
5.6231029407464135,
3.654057619730872
],
[
9.9045152983377,
9.315787992496217,
0.065910827051923
],
[
1.964980905600979,
1.8811345792114331,
1.8190626775393977
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__2717",
"CA-9_training__17391"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4961423137746459171050582
|
4961423137746459171050582778049739309407608459770993504612165022811273215030535260875892196053515613665175263459995913028592493457936345360094695360885632
| 2025-04-16T20:04:36
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -192.979876
|
[
[
0.74670061,
-0.39648119,
-3.48343095
],
[
-1.70164672,
-0.74225671,
-4.09489829
],
[
-0.84320176,
-0.55181149,
-6.55887451
],
[
0.73764649,
-3.49514813,
6.08982154
],
[
-0.25604157,
-0.05523845,
-2.94757603
],
[
1.02687966,
0.22518612,
7.20494141
],
[
-0.73642105,
-0.38219544,
-0.69749757
],
[
-0.29045463,
-0.43369568,
1.71343738
],
[
-0.78787744,
-1.13012256,
2.6806962
],
[
0.48386752,
-1.58462807,
-0.36915043
],
[
-0.86489295,
0.26319394,
2.37853538
],
[
1.1025538,
-1.64050031,
2.70383842
],
[
-0.18552942,
0.634934,
0.11797594
],
[
1.52714065,
0.78016482,
11.7491862
],
[
-0.09878934,
3.70914447,
-5.94375601
],
[
-0.61062922,
0.07571051,
1.42638532
],
[
-0.41015998,
0.02060507,
-0.23717631
],
[
0.31161947,
0.57146914,
-8.78321755
],
[
-0.0939622,
-1.02799727,
-0.30168883
],
[
1.37467801,
2.00865048,
0.96799608
],
[
-0.56093588,
1.24954751,
-1.81511974
],
[
0.30973175,
0.52840357,
-1.47870997
],
[
0.08850616,
-0.48075463,
-0.28920112
],
[
-0.26879121,
1.85386903,
-0.03241993
]
] |
[
[
2.7047417005213916e-24,
4.506352861146885e-28,
-5.240701475627114e-25
],
[
4.506358057397915e-28,
9.203809998765854e-24,
-5.348747701743768e-24
],
[
-5.240686726425787e-25,
-5.348753830359506e-24,
1.4524537957618396e-20
]
] | null | null | null | null | null | null | 11.873676
| 3.578989
| null |
CO_2452688095965020898240294
|
2452688095965020898240294960418548948813889822033162457769942533517904380793331960937191640243648206335685509849469851907054310330394096309417097895122972
|
8525120483914306143639834986782161666355758048138396868939340866060484947012703796714038932487365998692585457276387354133628866718003726591729922764404147
|
[
[
10.05563493,
0,
-3e-8
],
[
0,
10.05563493,
-3e-8
],
[
-9e-8,
-9e-8,
30.85571383
]
] |
[
[
3.7622180656761874,
4.678170466328445,
0.8954303217084227
],
[
5.478142610157044,
4.957068255930484,
25.541012408318615
],
[
5.18305196645679,
4.796638854071516,
22.857066094703075
],
[
4.967156687689524,
5.168061536315522,
20.240971802533846
],
[
4.821138619105608,
4.864572727509551,
17.72201006507796
],
[
4.327520479663265,
4.649873164163481,
15.149912629278985
],
[
4.439626135296834,
4.734112040940937,
12.615950384617811
],
[
4.341582395365404,
4.593491234370648,
9.918265563772497
],
[
4.418467586484362,
4.48076103819952,
7.3274562954293385
],
[
4.160439900976431,
4.745009757517681,
4.806812611652961
],
[
4.062761884260736,
4.56276626439307,
2.186839757554418
],
[
3.852576008419685,
5.063656869788073,
29.065615554309044
],
[
4.965126737860551,
4.957187009632522,
26.688325971218173
],
[
5.347001247202211,
4.7983476047221885,
24.020320643014223
],
[
5.0188658759855675,
4.617352015513214,
21.53034445475099
],
[
5.06281061713052,
5.058279548031062,
18.925003069311803
],
[
4.610390916624275,
4.728430596151669,
16.40565532786867
],
[
4.317423720787766,
4.594699910030922,
13.91521599509491
],
[
4.390718949977321,
4.765418856570733,
11.222598298134734
],
[
4.198887811226209,
4.267340540448691,
8.5841607689892
],
[
4.376408992175908,
4.424233591902988,
6.026917270717099
],
[
4.057047765947845,
4.584647020567784,
3.477265822304765
],
[
4.4091804436237885,
5.089701269223448,
27.93505294112542
],
[
3.7962168856242515,
4.655262638193352,
30.448710894396946
]
] |
[
true,
true,
true
] |
C24
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__12331",
"BB_training__17837",
"RR_validation__99",
"CA-9_validation__5339"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4978104667114501466639810
|
4978104667114501466639810960374490234334770509696484561383307267289089914998111542421650540312151541827319375503906105534539587227577275149070887842521491
| 2025-04-16T17:32:32
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -508.439091
|
[
[
-2.14358337,
0.68690295,
2.47278481
],
[
0.22330561,
0.5025991,
1.5950493
],
[
-2.62392074,
-1.65172962,
-1.05775865
],
[
1.86033239,
1.9087631,
0.67890273
],
[
-0.66305715,
-0.08384106,
2.68180445
],
[
-0.24380988,
0.74913979,
0.60477911
],
[
0.07363171,
1.26302285,
-0.00779517
],
[
3.39501229,
-0.9520011,
2.0057098
],
[
-4.52429076,
0.21915969,
-3.67441483
],
[
-1.4969011,
1.54936093,
-1.38848783
],
[
4.17722415,
-0.47194846,
-3.02374182
],
[
2.92104228,
1.22608815,
-0.26152108
],
[
0.55996444,
-0.86676394,
-1.8959631
],
[
-1.35283093,
-4.29006276,
-0.14675535
],
[
-2.01724643,
-2.31134043,
1.59395153
],
[
0.40248829,
5.31913378,
0.345911
],
[
-3.41334087,
-0.10953672,
0.91104522
],
[
-0.00906822,
1.64722655,
1.03285909
],
[
-1.3176488,
-1.50798241,
1.65638809
],
[
-0.76050452,
-1.03125133,
0.69448694
],
[
3.43196353,
0.85781343,
-0.37423123
],
[
-1.32825186,
0.98913245,
-0.80342788
],
[
0.82904091,
-0.10889621,
-2.61503281
],
[
-2.4463682,
-3.22257215,
0.50758598
],
[
2.1779747,
2.04073784,
2.12173053
],
[
-2.88984189,
-1.64078232,
0.64918692
],
[
0.50510335,
0.17489404,
-1.20860369
],
[
2.63056554,
1.45910102,
0.4312376
],
[
0.10973296,
-0.3683828,
3.15463945
],
[
-0.43059323,
-3.89160408,
0.89943345
],
[
1.19814405,
2.24059834,
3.92445839
],
[
0.24019548,
-1.8962883,
-2.73722399
],
[
0.04142775,
-1.77374502,
-2.04631119
],
[
-3.19292101,
1.66157744,
-0.67462851
],
[
0.52756719,
-2.13788117,
2.73010949
],
[
1.81921594,
1.70287016,
-0.20704763
],
[
-0.37965402,
-2.55786032,
-3.45539846
],
[
1.0526066,
2.26340877,
-1.17997839
],
[
-1.07492883,
-0.26605414,
-0.6348764
],
[
-2.92497482,
-0.13225398,
-0.0333543
],
[
1.49541762,
-1.93564499,
0.72839955
],
[
-2.14141454,
-0.24174607,
0.50145431
],
[
-2.42090538,
-2.12917856,
2.82217826
],
[
1.58023608,
0.60463166,
-0.68041094
],
[
4.05409904,
3.6010714,
-5.94327717
],
[
-2.16557406,
2.55637017,
0.63701302
],
[
-0.06256254,
0.32241883,
2.24359883
],
[
1.41698651,
3.75192263,
3.77834121
],
[
2.6019012,
-1.20194493,
-0.57891607
],
[
-0.22757955,
1.45498405,
-1.86185032
],
[
-1.49884505,
1.0788519,
0.26898052
],
[
-2.48599989,
1.05505014,
-3.80444185
],
[
2.12401665,
-1.21041958,
1.21993226
],
[
2.22222334,
0.00154746,
1.23729464
],
[
1.63625192,
-2.95328114,
-3.53146768
],
[
3.25299905,
-3.08957654,
-2.80163684
],
[
-2.10491065,
-0.44888627,
0.22755861
],
[
0.09180629,
0.79777348,
1.22603684
],
[
-0.3108984,
0.79726087,
1.04585482
]
] |
[
[
3.3988222521545076e-23,
1.6349472619500308e-22,
3.7443378099401116e-23
],
[
1.634962989485866e-22,
-9.376728546434825e-24,
1.7157907223354687e-24
],
[
3.744357203014482e-23,
1.7158040260563475e-24,
-8.998428714229632e-24
]
] | null | null | null | null | null | null | 8.045246
| 3.165289
| null |
CO_5533938617649253273474131
|
5533938617649253273474131636185636166698399489649845197592580911485427576845108316612797565689696313021390373030358831174596150230177082511491629142245673
|
12099687139718730153407702600465411513552526218393074350192808371364834993573120448146835052524772489405029444779747316231651879421721229743928007054575249
|
[
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] |
[
[
11.33852077,
8.4463004,
11.06592339
],
[
10.9441036,
6.27849287,
9.42117713
],
[
10.35588779,
5.768627850000001,
8.24808754
],
[
10.063927750000001,
6.4435644000000005,
10.605045229999998
],
[
8.96939482,
5.32855735,
8.23002538
],
[
8.06458903,
5.45828027,
7.14295715
],
[
10.86687175,
6.36267041,
7.05206903
],
[
9.93083917,
6.684950969999999,
6.0062122
],
[
8.641870950000001,
6.24833606,
6.1777207800000005
],
[
6.10569484,
8.866274859999999,
6.03825958
],
[
6.41384228,
7.50389945,
5.9147409799999995
],
[
7.70294616,
7.1649971400000005,
5.42462877
],
[
6.9340909,
9.891813460000002,
5.64237072
],
[
5.18600963,
7.781884809999999,
7.77340946
],
[
6.24477592,
11.343085610000001,
7.46950454
],
[
5.17538463,
8.96599278,
7.12304862
],
[
7.08629037,
11.102067940000001,
6.377241789999999
],
[
8.98866381,
12.04224104,
7.5426705
],
[
8.1767025,
12.22091427,
8.728138300000001
],
[
6.81723528,
11.8464143,
8.692869929999999
],
[
8.39144429,
11.47688088,
6.395532599999999
],
[
10.46012924,
10.2549814,
6.0294903
],
[
10.99507028,
10.85015854,
7.331411330000001
],
[
10.42047912,
11.947906680000001,
7.99466769
],
[
9.13376884,
10.530906530000001,
5.52344569
],
[
8.70096125,
8.26775331,
4.915015009999999
],
[
10.003083049999999,
7.95508013,
5.381250720000001
],
[
5.21337606,
10.15686199,
7.899863450000001
],
[
10.94256442,
8.93319043,
5.7778376
],
[
5.96624894,
6.8679665100000005,
7.03490311
],
[
4.98562417,
7.48432752,
9.06758614
],
[
12.11818735,
8.3910589,
9.9299635
],
[
10.521548710000001,
7.4503062700000005,
11.592500430000001
],
[
12.091798079999998,
7.1664707000000005,
9.081436550000001
],
[
11.826329650000002,
7.3838043099999995,
7.51736158
],
[
11.898310879999999,
9.65603621,
9.28214671
],
[
11.836918950000001,
9.87264018,
7.941543879999999
],
[
11.7119477,
8.63231933,
7.0398649
],
[
8.220542270000001,
8.656948419999999,
11.6768002
],
[
9.26856728,
9.74809529,
11.39754018
],
[
10.6062575,
9.79034845,
11.08189914
],
[
11.185915679999999,
10.6315586,
10.05097528
],
[
8.46908975,
10.89396652,
10.915254769999999
],
[
6.6523312,
5.782959529999999,
7.63089948
],
[
8.90111415,
11.702793029999999,
9.98532893
],
[
6.46204969,
7.0721006399999995,
10.9372832
],
[
5.94872041,
8.426371640000001,
11.006162439999999
],
[
7.7989006199999995,
7.16119764,
11.11192437
],
[
6.8015259200000004,
9.36083835,
11.611807500000001
],
[
7.02290842,
10.61909352,
11.01401899
],
[
5.19764494,
8.706071620000001,
9.89257931
],
[
5.39630405,
10.0086854,
9.40157358
],
[
6.19472911,
11.085349630000001,
9.87075505
],
[
8.07072348,
5.55235929,
9.414949009999999
],
[
6.71724536,
5.789808659999999,
9.07637854
],
[
8.61407986,
6.26344719,
10.54962217
],
[
5.89822225,
6.56348529,
9.77455919
],
[
10.29995184,
11.5471446,
9.419488860000001
],
[
8.23141768,
9.563940749999999,
4.99771984
]
] |
[
true,
true,
true
] |
C59
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 59
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__15944",
"BB_validation__2717",
"RR_validation__3275",
"CA-9_training__19215"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4978327625548321076781677
|
4978327625548321076781677898402100569827660585508661833144987263622805528631655458166766327296039015733990339027515541890965686150535271592816730585388033
| 2025-04-16T18:26:37
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -194.91332
|
[
[
0.26515467,
0.67197073,
1.4378071
],
[
0.24570901,
-0.91037921,
-2.06088494
],
[
1.17998061,
1.32503938,
2.67292492
],
[
-0.92854008,
-0.38704906,
2.03612989
],
[
-0.75876766,
-1.33262462,
-4.50522676
],
[
0.57489802,
0.85838188,
0.08777185
],
[
-0.27938508,
-0.40489845,
-2.20445916
],
[
-0.64688938,
0.95037786,
2.31326519
],
[
0.52286113,
-0.89732741,
0.40319997
],
[
-1.81942305,
-0.39983127,
1.6136663
],
[
1.06437085,
0.69802748,
-1.82054889
],
[
1.03726875,
-0.35581471,
-0.5256986
],
[
-0.46424284,
0.84386577,
0.13475608
],
[
0.67586399,
-0.48006268,
0.20707983
],
[
-0.22159934,
-0.92376109,
0.10362597
],
[
0.46626034,
1.2295926,
1.70865258
],
[
-0.90512707,
-0.83959481,
-3.25013356
],
[
-0.33698147,
0.30527222,
-3.89542941
],
[
0.29876458,
-0.14387374,
5.1969911
],
[
1.28917543,
-0.29795974,
-1.01136773
],
[
-1.40633488,
1.09703716,
0.26393907
],
[
-0.02103831,
-1.07804067,
-0.24705377
],
[
0.86969605,
0.6250398,
4.02995106
],
[
-0.70172786,
-0.15331528,
-2.6889107
]
] |
[
[
4.0561901035803366e-24,
2.9933996292860786e-27,
-1.5567486094998137e-26
],
[
2.9933953448578564e-27,
6.784089686422706e-25,
1.1641593085656954e-25
],
[
-1.5567250930362823e-26,
1.164150877670074e-25,
1.2425008676883533e-20
]
] | null | null | null | null | null | null | 5.20756
| 2.336715
| null |
CO_2699330670889606262010205
|
2699330670889606262010205434707266897238122014439105166222054978161199924277752271453991637296373827809869156748172165869703432042967558892904073577697597
|
7263696571028331237633499661927392747289669671373877678157315597621332507821087901009167966809531262471627286495432497527267612137973134565146325763292217
|
[
[
10.05563493,
0,
-3e-8
],
[
0,
10.05563493,
-3e-8
],
[
-2.1e-7,
-2.1e-7,
30.80062512
]
] |
[
[
5.741988766299372,
5.142682678437254,
29.89300212269053
],
[
5.811930332237921,
5.343592353176348,
0.4826540785177752
],
[
6.0389251206380195,
5.328971652710947,
1.713194800559645
],
[
6.43434616222271,
5.583264774187217,
3.0518817521993444
],
[
6.551832370581907,
5.703179116712961,
4.375083998796312
],
[
6.521128184218083,
5.473155855351601,
5.695039552985496
],
[
6.558915642714329,
5.47968436710445,
6.966534018713308
],
[
6.34826134453689,
5.327643661039536,
8.243302168688443
],
[
5.993194956326422,
5.525429243448717,
9.45501785776605
],
[
5.728511731369257,
5.4688832819846,
10.775909751139382
],
[
5.180302841571735,
5.341048500977792,
11.956666501431549
],
[
4.743745285775393,
5.385675701760542,
13.233519353212985
],
[
4.657524643255024,
5.344302788802575,
14.495167783621563
],
[
4.540083466099687,
5.553389496326739,
15.817977938695599
],
[
4.718328636751694,
5.607667793998213,
17.072543148270952
],
[
4.860339332032889,
5.362257802274148,
18.395170348213675
],
[
5.08504535708404,
5.450932605781149,
19.667149614978147
],
[
5.1895260094675555,
5.340512172392299,
20.98780218655366
],
[
5.4482206847580015,
5.611873428222321,
22.13690143473671
],
[
5.550747225356275,
5.554986681042763,
23.4941180442508
],
[
6.014682135728234,
5.319677173575401,
24.6414875302264
],
[
5.948100750946407,
5.381492168960772,
25.993755095446588
],
[
5.7496614352673285,
5.115811224730183,
27.193742523406424
],
[
5.820698653894558,
5.139396404904487,
28.643566448303925
]
] |
[
true,
true,
true
] |
C24
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__16188",
"BB_training__9166",
"RR_validation__868",
"CA-9_training__10338"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1006523540679789916488942
|
10065235406797899164889429272072810921755574550071531923712036291118544295474464208828451223206245892653335719687644528966574390962163205406848532098382665
| 2025-04-16T16:06:55
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -413.084625
|
[
[
-0.92211574,
4.26554892,
1.34053028
],
[
0.74709712,
-1.44692075,
-0.78934362
],
[
0.33315895,
0.00412041,
-1.23343001
],
[
1.77377866,
2.31897046,
0.98234167
],
[
2.74169273,
-1.34999586,
-4.47449903
],
[
2.71969263,
0.19894919,
-2.2654437
],
[
3.30602945,
-1.89719541,
-1.77177122
],
[
-0.12009847,
1.05668804,
3.01252216
],
[
-0.17503617,
0.01031249,
-2.00107714
],
[
0.91037817,
-2.1495105,
-0.94744958
],
[
-1.09793181,
0.41921895,
0.09399599
],
[
-3.45195402,
2.96240826,
0.2636492
],
[
-2.16551066,
2.70420695,
-1.6386901
],
[
-5.15200936,
1.97177113,
-0.77405655
],
[
5.48176135,
-5.1686256,
1.48854616
],
[
1.77681481,
1.17015055,
-0.03370153
],
[
-0.74864587,
0.41728915,
-2.74478532
],
[
-0.42885382,
-1.54154313,
-1.7238075
],
[
-0.84372093,
0.80132122,
1.01763298
],
[
0.04751973,
-0.6089077,
2.40708755
],
[
0.04594955,
-0.21910566,
-1.49614654
],
[
1.66940083,
2.50739549,
0.67866363
],
[
1.37102658,
-2.96058595,
-1.14352508
],
[
-1.43773121,
0.4011123,
-1.72064029
],
[
1.24841385,
1.68753345,
2.65921229
],
[
0.36888003,
-1.35785335,
1.4631952
],
[
0.94179969,
2.03058779,
0.43010826
],
[
0.72286226,
-1.19876784,
0.45703987
],
[
2.76963505,
-0.3516776,
-2.51544427
],
[
-1.51225491,
-1.15088135,
-1.04988392
],
[
1.7573236,
-0.33606042,
-0.35634248
],
[
-2.2346976,
-2.47170552,
-1.57204235
],
[
0.12969193,
1.33061686,
2.61307722
],
[
2.76986384,
-0.47729259,
0.12005636
],
[
-4.13944332,
1.56713587,
4.36748886
],
[
-2.72566613,
-3.05911227,
-1.25512465
],
[
-2.28134123,
0.3788871,
1.31028876
],
[
-0.89038767,
0.61576235,
0.16421055
],
[
0.6085703,
0.43975581,
-0.88749803
],
[
0.03286012,
1.23674154,
0.54585561
],
[
0.3175349,
1.79027465,
-1.67616215
],
[
-1.08064659,
-0.77513025,
0.36783165
],
[
0.30394082,
2.31723782,
1.30842759
],
[
-1.63814834,
1.53997234,
1.88626567
],
[
-0.36342013,
-2.19037943,
-0.78411782
],
[
-3.12699963,
-1.17235921,
1.24395366
],
[
0.30173765,
-1.40626116,
1.13158917
],
[
-0.01162382,
-0.9754307,
0.87939376
],
[
1.58307772,
-1.86859445,
2.63525857
],
[
-0.23262036,
-0.00935559,
-0.01331788
]
] |
[
[
-1.6062873904198674e-19,
-5.721943500552305e-22,
2.2624460711833745e-20
],
[
-5.721946364291524e-22,
1.9350494522883734e-19,
4.357760771165613e-20
],
[
2.262443157634242e-20,
4.3577633255855006e-20,
1.7478805961855218e-19
]
] | null | null | null | null | null | null | 7.679855
| 2.832935
| null |
CO_1224763917411142749497883
|
1224763917411142749497883854911489734848054517617444734028508369346180976305948624596931520187481081067841764356292393276199337069018972991964863845266024
|
8547572527338942897042481045068763033519462220080652410357217202312576249076507749824367768821809734919047455470203890450017679244735895275538806209735321
|
[
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] |
[
[
6.171676652623996,
2.9095877376003596,
6.820483920330918
],
[
3.371681043032185,
0.7480770108237048,
5.707346718129316
],
[
4.678868772690915,
6.506043261271109,
5.659814346084754
],
[
6.832691176272249,
4.811469728564639,
1.2680962811936463
],
[
4.060994720878926,
0.6168693687578032,
1.756540036320675
],
[
7.081907050210632,
7.901253675982413,
0.0298083990738096
],
[
5.906738004313006,
1.7129459901300352,
3.3865340172136826
],
[
3.5908262060148917,
7.315868790411785,
6.2672811660540715
],
[
2.2564278213119597,
5.488075553459703,
1.6534071401625476
],
[
2.539388279180248,
5.149774107992163,
7.062946135569615
],
[
4.630194297250185,
6.08289296178839,
4.352860064485339
],
[
0.015569574083682602,
1.0178788167534938,
7.257069615545279
],
[
2.0789768464855407,
1.1296460399614359,
5.633340590773981
],
[
3.1374312196790313,
3.999607000343846,
6.087857063489901
],
[
7.15062538871156,
2.2205262217198625,
7.156042906175015
],
[
7.861688670516572,
6.2442446638095825,
6.251630075460547
],
[
4.87346121048682,
7.893516744206807,
0.922906452755776
],
[
5.492485533205205,
4.551210112059358,
1.0808071041691367
],
[
3.4462703940547286,
6.443553164743976,
3.4947163378015227
],
[
4.567422223379669,
7.4185596101668265,
7.473928430737824
],
[
5.414024861631089,
5.076603921343793,
3.693327904295251
],
[
2.4149628424517204,
7.467672435088499,
3.2597359584122034
],
[
3.471213970289208,
5.678532772897854,
2.3979704563679385
],
[
2.1265083462717294,
3.6189850852076297,
5.180325195423156
],
[
6.254551427346835,
0.2804209965572934,
1.0839720540303621
],
[
1.0341076595753376,
0.6403582559134318,
6.368803556069301
],
[
0.975217769837957,
6.159403342934904,
2.061972407376957
],
[
0.6632459191608648,
2.2174503215089802,
3.522819551050769
],
[
5.380157209974262,
2.0366041206106527,
4.593866242609516
],
[
6.788342230107194,
1.0805761935887273,
2.4412166300598637
],
[
6.459880731354491,
4.330726428953948,
4.55423883102184
],
[
1.188140082989543,
7.126362570489722,
6.512105536265235
],
[
0.8029364325044029,
4.236030808749372,
4.75287735822894
],
[
2.347419911757597,
6.5250782385776835,
6.555302308414716
],
[
3.3629625034011905,
0.965486538234981,
2.664254761461055
],
[
7.737373455528006,
5.644459347561026,
1.7052540986050038
],
[
6.879106026747542,
6.795404271790125,
7.016911193264219
],
[
4.805051096376707,
4.908406339123938,
2.337495673165363
],
[
5.491511696378964,
6.62997888527464,
6.825948856931422
],
[
2.3340680149411925,
4.910158071827176,
0.4134177991402904
],
[
5.602326572035149,
3.1578560217599323,
5.490729280617666
],
[
7.91588842697803,
3.453162741835849,
3.919048230195878
],
[
4.416357302249347,
3.6035288254163254,
6.3163610830461865
],
[
0.347275001728547,
0.9402325966118602,
2.719924749059661
],
[
7.767595701552076,
5.218130538564179,
5.296282906451265
],
[
4.165159419397043,
1.426283191946045,
4.741303916940498
],
[
1.9689055314449133,
2.3275153721485595,
4.340827022330121
],
[
1.1746024744357353,
7.578973317251322,
2.6234697837151306
],
[
5.206591115352316,
3.953943164328394,
7.454182642152818
],
[
3.1765168002241464,
1.8137348901491148,
3.755186168574889
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__4009",
"BB_training__10091",
"RR_validation__1066",
"CA-9_training__633"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1008286825854390004262536
|
10082868258543900042625364681670201378746090527156399861126934469742759388248742079419236060486494877912974841614516806516193786357993761317111378669131028
| 2025-04-16T18:16:00
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -629.574059
|
[
[
-0.56524613,
-0.76343632,
0.79444695
],
[
2.87896936,
-0.36406905,
-1.85588248
],
[
-1.84193762,
0.26394662,
-1.59613008
],
[
5.61608473,
-0.71996497,
1.19632334
],
[
-0.09822147,
0.9321122,
0.77691777
],
[
0.63675792,
2.84248542,
2.63739634
],
[
0.13653674,
-0.7938368,
0.71547137
],
[
3.08499333,
0.627122,
3.94458927
],
[
-1.57399538,
0.8597735,
2.78584839
],
[
2.60814063,
-1.02046793,
-0.28334855
],
[
0.09946781,
1.62777446,
1.49728237
],
[
1.59488582,
-1.04176264,
-3.61160789
],
[
-1.73872001,
-3.1889938,
-1.72030698
],
[
0.5525696,
0.17495492,
-1.08583301
],
[
0.88637394,
0.80209098,
-1.75560784
],
[
0.42928413,
0.55849012,
-0.3014672
],
[
2.18679407,
3.41015319,
-2.59178211
],
[
0.76193864,
3.78907302,
1.33444803
],
[
-1.56028823,
0.34149803,
1.19971399
],
[
0.81362495,
1.23902997,
-0.47893398
],
[
2.16161998,
1.7323182,
-1.90455006
],
[
1.86347877,
-3.14868848,
-0.78238167
],
[
2.70801821,
-2.54627621,
-2.00450901
],
[
-0.15401989,
-2.39258473,
2.55685917
],
[
0.73252472,
-1.68982371,
1.13746041
],
[
0.24677002,
1.21942011,
1.89553533
],
[
-1.06883188,
-1.27501646,
-0.1010383
],
[
2.44309254,
-0.62930857,
3.24118195
],
[
-1.82506403,
-1.02810115,
-1.04719051
],
[
-0.04273018,
1.31392874,
1.84701379
],
[
2.97592741,
-0.06229692,
-2.26285911
],
[
-1.56027034,
1.45726962,
-0.2030026
],
[
0.41361142,
-0.66554682,
-0.62603015
],
[
1.77727489,
-0.28933664,
-2.36537241
],
[
1.42368232,
-0.02389598,
-0.22363431
],
[
-1.74655401,
2.23930252,
-3.25388302
],
[
-1.03184692,
-0.47906908,
1.32025431
],
[
1.04102759,
-1.72665338,
-2.64238773
],
[
-2.79766582,
3.70017817,
4.46034871
],
[
-2.25185899,
-2.83063203,
0.26408509
],
[
-1.48364063,
0.1840146,
-0.16099378
],
[
-2.84797929,
-0.64721366,
0.9558914
],
[
2.10019291,
-1.04064357,
-1.74472313
],
[
-0.47970537,
-0.41926248,
1.53765219
],
[
0.32805964,
1.24753095,
-1.12327914
],
[
-0.65517343,
-1.47440591,
-1.20459945
],
[
-0.79182577,
1.26458663,
1.15571931
],
[
-2.58742348,
1.28434231,
2.26064934
],
[
1.3718377,
0.51022848,
-0.48436123
],
[
-1.15348144,
-0.0967954,
-0.40693945
],
[
0.81041157,
-3.10175338,
-2.88914355
],
[
-0.07357959,
1.01381041,
-2.5257942
],
[
-1.87700383,
-1.13590707,
1.03975975
],
[
-1.09203089,
-0.94639982,
-2.73604782
],
[
0.80410503,
0.79578923,
1.41171591
],
[
1.69374924,
-2.43659442,
2.55586061
],
[
0.7471314,
-0.15972888,
0.7587753
],
[
-3.1157665,
-0.78231536,
-2.11131135
],
[
1.25503312,
0.08836764,
-0.78715247
],
[
-2.32268614,
0.93205501,
1.1277921
],
[
1.78475784,
-0.10911728,
-2.118081
],
[
-3.48349913,
-3.01768997,
1.40485346
],
[
1.2235487,
-1.14039326,
3.05707958
],
[
-1.8711621,
-0.4120127,
1.64551243
],
[
0.42617913,
-1.7083518,
1.40250939
],
[
-0.66905775,
-0.07191517,
-2.45801318
],
[
0.83980966,
1.74161011,
0.23195383
],
[
-2.92483583,
3.49897389,
-0.74048741
],
[
-3.4299801,
-0.2598706,
-0.71647095
],
[
-1.58103409,
2.75360698,
-1.16538016
],
[
-1.16123579,
1.19426989,
1.91956256
]
] |
[
[
-4.21499519623638e-20,
4.2455605378440804e-26,
2.584069646405261e-21
],
[
4.245614331990836e-26,
-6.822974951436305e-20,
-3.587290720254565e-24
],
[
2.584055102280629e-21,
-3.5869605775476176e-24,
-9.36520908646493e-20
]
] | null | null | null | null | null | null | 6.43529
| 2.826171
| null |
CO_5570635812027807722531077
|
5570635812027807722531077550814292882891310246444543018767069206577924735668312746173166717372151587775342500819193250817268152529230240637463929813984795
|
11139294565490363444357953512540266896778735055260240436924961850832764755051317996611082441306082112452588401927678452847342055571305238932513181164656322
|
[
[
3.76983526,
-6.52954602,
-2e-8
],
[
3.76983527,
6.52954602,
2e-8
],
[
0,
2e-8,
8.37432626
]
] |
[
[
0.6910262232236791,
0.6829191650152395,
8.064994645010538
],
[
4.3238889695169105,
-2.9195705953631212,
3.365651680399605
],
[
4.556060720735821,
-2.912280934745327,
7.613782669122398
],
[
3.0775808637467628,
-5.121148009073748,
3.294865419875433
],
[
3.22751022811607,
-5.10541727787962,
7.525819911775458
],
[
4.420659852271955,
1.2174193676634057,
3.2771126213086283
],
[
4.494987884853972,
1.4563218852519888,
7.536506242127926
],
[
5.658012447272,
-0.7724843230143197,
7.468592794143845
],
[
3.2285963963705426,
-0.7725146200604949,
7.488421775091969
],
[
1.9394848648122651,
-2.870427850823549,
7.547952760466836
],
[
3.2068892357830947,
3.4699322680510982,
3.3356012676192686
],
[
3.2058112514744472,
3.5814302185192184,
7.644084267408558
],
[
1.9435047565643324,
1.4572764298224559,
3.448915358740977
],
[
1.9470976357094458,
1.3886541758437718,
7.601955537575902
],
[
0.6608396431912246,
-0.7947086220110813,
3.412994851756553
],
[
1.9317513869787213,
-2.965198279490701,
3.3299175089325384
],
[
0.650742780264341,
-0.8490035501125323,
7.6136718831057975
],
[
5.680001783155623,
-0.9318883770086294,
3.287511350615391
],
[
0.7275143456463952,
0.6670378010987067,
5.468824372250965
],
[
4.4535160755959335,
-1.5488158772315077,
5.437397696334852
],
[
4.36561799345878,
-1.4505737741898008,
1.3025368400089103
],
[
3.1884556783587525,
-3.630698746140409,
5.454115524957408
],
[
3.1466920862074126,
-3.558840057412738,
1.2879752200773522
],
[
4.493834693333939,
2.876538230856086,
5.376572633451979
],
[
4.460324703100054,
2.928766361885889,
1.2303548506843354
],
[
0.6887483379351517,
0.6463484673844343,
1.2474601587687024
],
[
3.2326360398830216,
0.7130391710962115,
5.484125522617826
],
[
1.8915926524510716,
-1.5181817286353116,
5.394623312757856
],
[
1.9505029634504605,
-1.4219398866328927,
1.296810057083715
],
[
3.2196791947246957,
4.958254596422994,
5.393987218772472
],
[
3.101793467857314,
5.009220762266469,
1.3201892696052409
],
[
1.9929951172558413,
2.8035927547701034,
5.473316786117409
],
[
1.9067553856232782,
2.864637992987328,
1.3332855369013472
],
[
3.19238543336162,
0.7126590109735336,
1.316477085100339
],
[
5.731288583663158,
0.6980652142946747,
1.2568863843086293
],
[
5.762782691030123,
-0.8655103116096986,
5.996109549611276
],
[
4.5096239653027865,
-2.958600362834654,
5.963315346592931
],
[
4.448007253108635,
-1.4350805164142486,
8.117043337297094
],
[
3.1914497191328937,
-3.7504172582125768,
3.7601862863463453
],
[
3.2799738580406603,
-3.550710234051503,
8.072290596310431
],
[
4.495805977816477,
2.777440547882576,
3.851727574067961
],
[
4.542052394329859,
2.905874573385286,
8.05542891016244
],
[
3.1414110404528506,
0.8461462485589877,
4.020280145085304
],
[
4.502028464575862,
-1.5699613586326262,
3.8950270146791985
],
[
3.2113149825541107,
0.6860717604810854,
8.088639303985516
],
[
1.9521455183624756,
-1.4366940978794789,
8.094948431144505
],
[
3.2168841257319225,
4.916146791052795,
3.8443338042206014
],
[
3.212056022361416,
4.981551696488224,
8.049976727665404
],
[
1.8927786836735931,
2.856352201153884,
3.920766357429733
],
[
1.9973673722302607,
2.8480879607441247,
8.150376434918481
],
[
0.6394158967574667,
0.7555636195004494,
3.978197647972623
],
[
1.792766232407193,
-1.6228382750456187,
3.9836145736288584
],
[
5.706031930324617,
-0.7497680460419304,
1.7609904219215922
],
[
5.766605305210865,
0.7303512239099745,
8.109098201890637
],
[
0.6217207412186644,
-0.7921007252220303,
1.78362857048406
],
[
4.369430879174685,
-2.8450503922703416,
1.7586623528034622
],
[
3.198305691283678,
-5.128877026358425,
5.949190782558945
],
[
3.2832286572485088,
-5.069805343421871,
1.8107820590497126
],
[
4.476011928925736,
1.3998095095819312,
5.983931108843084
],
[
4.516390747537125,
1.3905586345455838,
1.7458555923709778
],
[
3.1722870455748904,
-0.7890923574215012,
5.997059700902804
],
[
5.748422032521352,
0.6445251630796699,
3.8124576719172976
],
[
3.149920273737316,
-0.6913524424293606,
1.5836821520897408
],
[
1.9519686365948785,
-2.8692285829387343,
1.755984326934719
],
[
3.2251113000965383,
3.5806424900034255,
5.934071800606399
],
[
3.180818450000142,
3.562311563353187,
1.8538440435244838
],
[
1.9481776180932746,
1.358764261029951,
6.023048340367186
],
[
1.9919461971614967,
1.327639537629981,
1.8739317005660705
],
[
0.7556285695856747,
-0.795326637351003,
6.005213698619809
],
[
1.9791767816474373,
-3.00058181770801,
5.996977374501876
],
[
5.769855958668321,
0.6064892553304148,
5.372782825149856
]
] |
[
true,
true,
true
] |
C71
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 71
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__2890",
"CA-9_training__23281"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1008302346927351746819088
|
10083023469273517468190887662853853257846748322293742513410741655821733507460006240052909658003510837934599481948153854236892354830862456788274019167763056
| 2025-04-16T16:47:26
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -501.227134
|
[
[
0.07164727,
-0.06664075,
0.38043466
],
[
2.03239056,
4.50397293,
-0.73500924
],
[
-0.03099357,
-2.27088405,
-0.0242506
],
[
-0.14355831,
-1.14533991,
-2.19977458
],
[
4.20230939,
-1.20008939,
3.09885981
],
[
0.12120419,
-0.24211103,
-0.31088819
],
[
0.67543454,
1.11544657,
0.87561966
],
[
-1.99160007,
-1.10587052,
-0.11559242
],
[
-1.78166227,
0.74942695,
1.77203008
],
[
0.04236844,
-0.34900666,
1.74194525
],
[
2.69252776,
-0.83954058,
-0.84365214
],
[
1.08799806,
1.07607456,
-3.42989066
],
[
-0.45427512,
0.32378384,
2.31801387
],
[
-2.17269987,
-0.54393166,
-1.51330097
],
[
-0.01947667,
0.26882601,
2.04309728
],
[
-3.678856,
0.53449613,
1.76512933
],
[
-2.90758475,
0.32231521,
-0.34092616
],
[
2.54667963,
1.64173525,
0.42128226
],
[
1.46680057,
-0.06969684,
-0.20505502
],
[
-1.71222023,
-2.8921264,
3.92112783
],
[
1.75736927,
0.31323514,
0.06708312
],
[
-0.99994784,
-0.96601116,
-1.94860845
],
[
0.02947906,
-2.215828,
4.50283308
],
[
-0.4450356,
-0.1089865,
-2.75351147
],
[
1.75186653,
1.42646021,
-2.24901402
],
[
1.20926688,
2.45674294,
-2.92837353
],
[
1.24998791,
2.27133606,
1.72118101
],
[
-1.42541626,
-2.5606495,
-3.2519795
],
[
0.3664262,
-1.72996649,
2.94682438
],
[
-2.56719591,
-0.29367166,
1.43426337
],
[
1.84761955,
2.67859719,
-1.46858371
],
[
2.00835859,
0.49669056,
-1.64488501
],
[
-1.65177454,
0.07733478,
-2.23369997
],
[
0.02309825,
-1.82119877,
1.99601403
],
[
0.93070596,
-1.08621857,
-2.06535422
],
[
-0.88230154,
1.20211124,
0.01106709
],
[
-0.85375226,
1.05906608,
-0.28867478
],
[
-1.76424128,
-0.75364267,
-3.81128495
],
[
2.32061227,
0.84188456,
3.27437348
],
[
-1.19262344,
-0.5272691,
1.42974451
],
[
-0.45113618,
-0.89296844,
-0.10572731
],
[
3.75321279,
1.52348255,
-1.44703367
],
[
-0.22945821,
0.08556149,
-2.1922688
],
[
-1.77429686,
-2.05991193,
2.6462439
],
[
1.22700943,
0.44648585,
0.72507035
],
[
-2.98657479,
0.22885169,
-1.14532763
],
[
3.63623122,
1.16838681,
-3.85169023
],
[
-4.39328408,
-1.90403082,
2.97509544
],
[
0.29505143,
0.08263249,
-0.71509499
],
[
0.56404901,
-1.44422014,
-0.51792097
],
[
1.4119265,
1.65333599,
1.45587584
],
[
1.51126333,
3.85423499,
-2.07062096
],
[
-1.76213576,
-3.15198283,
2.56356623
],
[
-0.86180661,
0.57400086,
-0.43130654
],
[
-0.66253063,
-1.05366104,
0.92090563
],
[
-1.03647435,
0.31895812,
-0.16837136
]
] |
[
[
8.902450796526833e-22,
1.346290685256187e-24,
1.578660495897052e-21
],
[
1.3462902181799561e-24,
1.7813742548179292e-22,
1.3146484379647284e-21
],
[
1.5786605478353552e-21,
1.3146484379647284e-21,
1.1506523005987588e-24
]
] | null | null | null | null | null | null | 5.637151
| 2.860034
| null |
CO_1219555637814706524296304
|
12195556378147065242963046780447960161477111108593682450220945989185663838943746453351538094395141987383012322298980585161606160300818279198629248227063023
|
867666396187732817854800286843867924626007585472811608478386148363001269561186071741264844719961889566583831873821959119346345466192744353773239310078612
|
[
[
17.36551637,
0,
-2e-8
],
[
0,
17.36551638,
-2e-8
],
[
-1e-8,
-1e-8,
6.52896665
]
] |
[
[
12.173616474596416,
10.554038961942318,
6.075701405935778
],
[
4.814511614093003,
9.566586042528277,
1.2902284528125778
],
[
4.9174022972139735,
8.523289955114365,
2.1855316133318525
],
[
6.1178891237220006,
6.8164265746645185,
4.08432467299895
],
[
6.88099694259136,
6.059136027044599,
4.947211317142204
],
[
4.8927851083806955,
9.362280387153639,
6.417823577271715
],
[
5.499684385407244,
7.252443263011712,
1.7142822923091816
],
[
6.39033323909266,
6.625035490165137,
2.6838583231559423
],
[
8.243475213596783,
5.561823237844189,
4.546194545611805
],
[
9.291625480366415,
5.653425293354586,
5.501460386345612
],
[
5.637466735783516,
7.047253886479705,
0.3317089021898133
],
[
7.432627855749742,
5.7494135373152,
2.3284906508741408
],
[
5.239735451581462,
7.797399211041686,
4.488437805848276
],
[
8.541127633378153,
5.5468213439262035,
3.222425533726162
],
[
11.339627652792144,
7.012172929976251,
5.939044785238331
],
[
6.823218741656858,
6.191329802722638,
6.369588748304225
],
[
7.764881414404563,
5.706945127300355,
0.8768215327347739
],
[
9.795478301266456,
5.828031049772924,
2.725542703598051
],
[
10.659593514282694,
6.517007910732749,
3.6504848235395517
],
[
12.12051428936122,
8.220283048837977,
5.469951325919722
],
[
9.052509447643532,
5.597534907681354,
0.3890801050938817
],
[
10.081212072597166,
6.002036999086057,
1.3660447049923252
],
[
11.575979107489013,
7.56406571577816,
3.099085317260144
],
[
12.225105580917068,
8.433490435756044,
4.1344602725598545
],
[
11.11097937960677,
6.812609465423415,
0.8757390249370746
],
[
10.521379804388847,
6.205147025096845,
5.092436489060331
],
[
4.8077631973200505,
8.760131632039831,
3.5469050569318044
],
[
5.4387442732704,
10.961266579159066,
1.8189141365577894
],
[
6.04886727916435,
11.85049007487052,
0.7660611993499598
],
[
12.5194153110969,
9.772631884761466,
3.6956791735650176
],
[
12.02056445624343,
10.703702451382195,
4.701359606315666
],
[
12.293664815944133,
10.007718085792296,
2.343473117170745
],
[
11.431225370873767,
11.932110601300796,
4.280722049758752
],
[
10.52389797786682,
12.702836151707546,
5.125629878601925
],
[
12.324651673268777,
9.24569926026324,
0.013167595096979401
],
[
11.893815466814695,
11.27489961346724,
1.8618521390946114
],
[
11.196667085917854,
12.066574922594889,
2.8634105744293725
],
[
9.172832499059565,
12.945123830880501,
4.753197708814631
],
[
8.027568184097545,
12.817011469081189,
5.57421578883602
],
[
11.764976535313675,
11.580700802125737,
0.44379890754503815
],
[
9.9626722777619,
12.744826495427166,
2.4178789834674133
],
[
8.778751107608812,
12.789646023505327,
3.3468209473483244
],
[
6.879717277486501,
12.198786236227857,
5.080110319633674
],
[
5.938126505152718,
11.616485045116272,
5.887594243816133
],
[
10.704428678307654,
12.473220792872619,
0.0040077141945572
],
[
9.753595456887515,
12.852187760667183,
1.0130732867303114
],
[
7.46944170781017,
12.54711245003758,
2.793999175022463
],
[
6.71097933556088,
11.945723083215427,
3.6704743631582137
],
[
5.183052668092793,
10.428709599981325,
5.471277168623804
],
[
8.293146327246927,
12.93885992199567,
0.49070006835797714
],
[
7.2172424894913085,
12.468124185464486,
1.313565976835369
],
[
5.697517381620886,
10.993455298208143,
3.198411664941207
],
[
5.1198213520521065,
10.138057918495273,
4.05726105892397
],
[
5.154596316691737,
8.019753705815887,
5.9224468521836116
],
[
11.813706777088445,
7.715073122505716,
1.7410439964854767
],
[
12.393878260278242,
8.94129356460442,
1.3637222802165734
]
] |
[
true,
true,
true
] |
C56
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 56
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__1456",
"CA-9_training__11280"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1008614700406053821423630
|
10086147004060538214236307459072876114714627979860568695743696605735187554276759861711488929957645108038183623148478177740336390155756655963244755819201346
| 2025-04-16T17:30:38
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -643.082017
|
[
[
3.73506604,
1.81841645,
0.15472286
],
[
2.68412858,
1.55873861,
-3.63638183
],
[
2.25267904,
-2.26389156,
-0.12143015
],
[
1.06789913,
-0.89403297,
1.47921145
],
[
-0.76197701,
-0.40483787,
1.25730512
],
[
-1.92103274,
-0.60579515,
-0.27092579
],
[
-3.67255699,
0.13093862,
-1.53629158
],
[
-1.80871867,
-0.17500364,
0.56906973
],
[
0.2520403,
0.9454319,
-2.15121885
],
[
-2.47881391,
1.29457547,
-3.53177294
],
[
-2.20582826,
-0.06232298,
0.33557338
],
[
-0.11032858,
1.02970794,
1.01765946
],
[
0.20894851,
-3.92524146,
1.93204224
],
[
0.54824762,
3.92283609,
-2.37545662
],
[
1.9862592,
-0.66366366,
-1.10528648
],
[
-1.23820713,
0.8315184,
0.18706431
],
[
2.07516038,
-0.35067521,
0.93520526
],
[
-3.73661798,
-0.55624977,
-1.45914657
],
[
-2.12600082,
0.37383717,
-1.78618916
],
[
2.43770206,
0.48616956,
0.92860404
],
[
1.55376728,
-2.73953948,
2.01740394
],
[
-1.63304058,
-5.26979866,
-0.046699
],
[
-3.27832715,
1.72438311,
0.7047448
],
[
1.58028948,
1.05521977,
3.64194033
],
[
3.05364334,
2.50616369,
1.93950184
],
[
-2.90737605,
-0.31860167,
2.78416631
],
[
1.93388496,
2.53557841,
1.3602125
],
[
-2.22127339,
1.339108,
1.62853587
],
[
-4.22060999,
-2.33865978,
-1.79956353
],
[
0.26872251,
-0.15606381,
0.88961916
],
[
-1.31125394,
-0.41226515,
-1.98183134
],
[
-2.0043929,
0.75790893,
2.60532866
],
[
-0.13026996,
0.15750903,
-0.8710921
],
[
3.53627905,
-1.92981062,
-0.36221483
],
[
-4.60699011,
2.91366474,
0.67243091
],
[
-1.29643475,
0.2083524,
-2.00588979
],
[
-1.75275025,
0.76123313,
-3.4957164
],
[
1.86635398,
0.55535121,
0.18727902
],
[
-2.5256165,
1.1081551,
4.41440722
],
[
0.0223378,
-1.98229215,
0.3682466
],
[
0.2315075,
-0.06161001,
-1.54060441
],
[
-1.97199869,
-1.77011601,
-0.55632687
],
[
4.54614644,
-0.68818047,
4.68042774
],
[
-0.34202994,
1.69602593,
1.11474687
],
[
-0.55850343,
0.90585741,
0.16347721
],
[
6.48264511,
1.02498228,
1.81742177
],
[
3.83479436,
-1.91872201,
0.95510194
],
[
-1.75854101,
-1.44568659,
0.71234488
],
[
4.07111168,
-2.01630557,
1.28163348
],
[
0.31491015,
2.45370474,
-0.0295478
],
[
-1.49055663,
-3.2730015,
0.62707839
],
[
-2.2887678,
-1.28763806,
1.7572868
],
[
-0.05034277,
1.19553143,
-0.87584991
],
[
-1.12880663,
-3.22029484,
0.51854452
],
[
4.39986706,
-1.40525783,
2.63927983
],
[
0.28433757,
1.83412609,
-1.65823806
],
[
-1.94733437,
0.33257673,
2.36712637
],
[
4.18421804,
-0.10901036,
-0.16885817
],
[
4.03429554,
0.61602745,
0.13593522
],
[
-2.51774699,
-0.45116578,
-1.46371744
],
[
-0.03827455,
-1.8054009,
-3.6596232
],
[
-0.64103762,
-0.75164768,
-0.04075413
],
[
1.21802275,
3.66448677,
-0.64756749
],
[
2.07117137,
0.98026438,
-4.53846732
],
[
0.28357309,
-2.12686868,
1.96631227
],
[
-0.55973036,
1.69826729,
-3.56879302
],
[
1.71644275,
1.14680248,
-3.32430891
],
[
-1.87223706,
-0.12662098,
-0.78098958
],
[
-5.1348818,
1.08851284,
0.13910031
],
[
0.4985511,
0.63219456,
-3.64824012
],
[
1.35223906,
-1.35277242,
-0.38127813
],
[
-0.33795521,
1.57507957,
2.53419275
]
] |
[
[
-2.4492041455783773e-19,
1.0501818288010635e-22,
-6.000746340470886e-22
],
[
1.0501862498169661e-22,
-2.830414629632556e-20,
-2.580064355570731e-25
],
[
-6.000731665189515e-22,
-2.5800565927685625e-25,
-6.531461198848104e-20
]
] | null | null | null | null | null | null | 6.810161
| 3.309335
| null |
CO_1152237660093609743451496
|
11522376600936097434514960815068947766675472690206602216222049491684906592662395510673632730117530958001241710021038869449389643318239564838638912453522453
|
5561386454681914212653813147769513646894212818017588647569654563224796655831602246876253375100196937599021286238980033871085630798255788919767738611844202
|
[
[
3.76932627,
-6.52866449,
0
],
[
3.76932627,
6.52866449,
0
],
[
0,
0,
8.36421072
]
] |
[
[
1.3598641731531105,
0.017362265058061155,
1.895056974029885
],
[
5.147820715175213,
-3.562419509877252,
5.648038175882429
],
[
5.173648364936828,
-3.4950025617541653,
1.4455064095989025
],
[
3.922913235940343,
-5.661736907854973,
5.5320893884185365
],
[
3.944736918871652,
-5.713531741153164,
1.3850386864723778
],
[
5.202500974416646,
0.8531748198235514,
5.650076952245429
],
[
5.316652457361732,
0.7915401792659678,
1.484643973473605
],
[
6.537574854090906,
-1.3580330499297162,
1.4342133868531874
],
[
3.9434332973811728,
-1.4206954328513164,
5.645275393439507
],
[
2.730293541681455,
-3.556571719806915,
5.677525280712611
],
[
2.7402014042484635,
-3.553061322197287,
1.4653931570067746
],
[
3.8870654353821354,
2.961219083625056,
5.630805141609692
],
[
3.9565511935862387,
3.0500621293046493,
1.4112992970173186
],
[
2.6249880643998553,
0.7118622033707256,
5.62229790288638
],
[
2.6571519893146043,
0.7916851156176457,
1.452171598195349
],
[
3.9693571780424612,
-1.3920552916066495,
1.4157891216897074
],
[
1.3362880173590908,
-1.3241185965035134,
5.5714400723823845
],
[
6.501864068542613,
-1.3074588157445763,
5.674522278137808
],
[
1.4776080878863458,
0.06553434243075063,
7.771939118790442
],
[
5.185219706573314,
-2.150976500341164,
7.701975089022966
],
[
5.1853096050048535,
-2.030915339669738,
3.4844669525189573
],
[
3.9647472166277264,
-4.168119426409312,
7.719057400218529
],
[
4.025893943551658,
-4.288416010722249,
3.464880898486469
],
[
5.171653637474745,
2.1717860308232355,
7.686253885837869
],
[
5.111913359261939,
2.231548119831798,
3.5116964732337026
],
[
1.4624720943963219,
0.09518642667136734,
3.400011844036973
],
[
3.9055335886813642,
-0.0398928820729858,
7.653647683188092
],
[
2.7318417924468577,
-2.1669122522081605,
7.68309840370164
],
[
2.7272309640870795,
-2.0428761794486423,
3.551856478226818
],
[
3.962413249801342,
4.394734854935384,
7.704265879054959
],
[
3.944384486865407,
4.443106774728113,
3.584466361129311
],
[
2.741041059368368,
2.188451491520279,
7.662652676091351
],
[
2.7150233224829563,
2.235000281754175,
3.550062856880021
],
[
3.90382951396796,
0.08604237918667357,
3.555311064538392
],
[
1.5176445145688287,
-1.4565642419926008,
1.403120939059517
],
[
6.520608362684383,
-1.4064793964976303,
8.266093091517433
],
[
6.4851618822941415,
-1.3508266447790094,
4.1584346436624005
],
[
5.184690267005429,
-2.079985108409802,
1.946740603058266
],
[
3.974815765573625,
-4.272996937362992,
6.0227037944530375
],
[
3.977557083490008,
-4.228131497981197,
1.9401264361472115
],
[
5.1756660475958975,
2.2706225032376715,
6.202515003606274
],
[
5.258992922636491,
2.2852774617050193,
1.9889178883928305
],
[
3.8323366649116077,
0.04791256295921187,
6.039522549368813
],
[
5.208202721185486,
-2.1314376438287828,
6.144482353146663
],
[
3.974750066216739,
0.051473753578572534,
1.9721289100672177
],
[
2.6117590107630875,
-2.143226975591535,
1.9465933093074865
],
[
3.8607413653507603,
4.477351513290865,
6.1467634406942215
],
[
4.001068444565446,
4.457213390664945,
1.9549893876703297
],
[
2.576656179848882,
2.2596250984775565,
6.117963204848367
],
[
2.6898816901024802,
2.209082006022034,
1.9736029349224034
],
[
1.4046793139874367,
0.14009547753195473,
6.126543797699693
],
[
2.716658267752569,
-2.0924165343251464,
6.106849259854167
],
[
6.486072061508558,
0.053981805329050836,
2.0146337378935777
],
[
6.482595574196475,
0.19490975287012446,
6.12426404842585
],
[
1.324565751898755,
-1.2900520904813386,
3.9807011044520118
],
[
5.222098907878782,
-3.6060982339147,
8.277977213034731
],
[
5.261971029629155,
-3.555621015683881,
3.965347424685951
],
[
3.8620475122898403,
-5.704349500981204,
8.217271109902686
],
[
3.848863351328948,
-5.698104506963293,
3.994741603135032
],
[
5.286863057224032,
0.7434484044665055,
8.255292386214697
],
[
5.168867313802698,
0.8676570298284947,
4.154958644971383
],
[
3.966923663309287,
-1.4200100536531561,
8.217326062767116
],
[
3.9307388849825413,
-1.4544625996066243,
4.084219922007019
],
[
2.6404357057858823,
-3.588621260221549,
8.32831244765294
],
[
2.6714603141422617,
-3.4827220785618307,
3.9997577039459236
],
[
3.965661165168413,
2.900378459242745,
8.290473176566197
],
[
3.895835376041494,
2.958980143424855,
4.142203390907597
],
[
2.755837511947991,
0.761169158491712,
8.250210626349654
],
[
2.758246224514309,
0.7687116592903638,
4.036160840052044
],
[
1.4593653402980626,
-1.4267294857195538,
8.2828885102853
],
[
6.392715310809596,
0.12509965749158347,
3.5745338608993107
],
[
6.494640946304674,
0.03425283410672009,
7.6387435797482315
]
] |
[
true,
true,
true
] |
C72
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 72
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__1051",
"CA-9_training__10540"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1007331413645406313530043
|
10073314136454063135300432223293362235568246344974969303455417202713292693525084131368669001619521331148526636052616157603416561836509603771860311754577360
| 2025-04-16T20:17:40
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -616.448556
|
[
[
1.46444778,
1.99700142,
0.74874161
],
[
3.13459213,
-1.55541773,
-0.96517783
],
[
-2.40728216,
-0.41977717,
-0.91150779
],
[
-3.49674511,
-0.32546375,
-0.14195072
],
[
-5.21125648,
-3.32761096,
-0.09210091
],
[
1.71478072,
-2.16898062,
0.93067067
],
[
0.45320391,
-0.36835519,
-1.06429642
],
[
0.08153786,
-2.35734867,
-1.27618772
],
[
-2.19259642,
0.06833819,
-0.68282808
],
[
0.7298296,
-1.06396382,
0.94154937
],
[
-2.58016687,
-0.09910288,
-0.85307542
],
[
-1.13653046,
-3.77520867,
0.23687875
],
[
3.55948432,
-0.44788505,
0.17820778
],
[
-1.63392761,
-2.82119418,
0.98404238
],
[
1.41765656,
1.00618968,
-1.45037633
],
[
1.98361892,
-0.42113797,
-1.08218894
],
[
0.1013605,
0.00799263,
1.33895015
],
[
-4.09040851,
-0.88770865,
0.40613085
],
[
2.15587488,
-2.18442682,
1.00825387
],
[
3.04204773,
-0.60170577,
-1.25153278
],
[
0.35228528,
1.31018408,
0.45781947
],
[
-2.80207847,
3.6105098,
-1.35480318
],
[
2.23554844,
-3.66343206,
-0.23593023
],
[
0.13955493,
-0.23966525,
-0.40031103
],
[
-2.00948243,
-1.5082647,
1.05055616
],
[
-2.146629,
2.26725217,
1.44328409
],
[
-1.92024827,
2.51962047,
0.09392801
],
[
-0.20813597,
1.09257398,
-0.46099838
],
[
2.97895782,
-4.02729498,
-0.37388071
],
[
-2.3415783,
0.67401969,
0.56717427
],
[
2.60660524,
3.27730048,
0.74050496
],
[
-0.09994492,
1.09914642,
0.61510033
],
[
-0.43748507,
3.45478773,
1.25323805
],
[
-0.43053582,
-1.36849245,
0.15445912
],
[
-0.43839784,
-2.12112536,
-2.7290049
],
[
-0.08299125,
4.05726944,
0.55260358
],
[
1.01645403,
0.16026745,
1.20700774
],
[
-1.67105103,
-1.28801119,
-1.15260159
],
[
-1.14654522,
-0.75789416,
-1.81581979
],
[
-2.31024723,
-2.76233879,
0.74186075
],
[
0.98798729,
-0.04172133,
0.34972633
],
[
-2.78117346,
-0.89778818,
-0.09717511
],
[
1.27467246,
0.15700626,
-1.57183333
],
[
4.06839855,
3.5338305,
-0.48264175
],
[
-0.37460149,
2.35738141,
0.81605597
],
[
-2.90247236,
0.9620539,
0.0951187
],
[
1.94380819,
0.75183497,
1.1168166
],
[
-1.47961085,
1.31778506,
0.80299573
],
[
2.17134066,
0.63341376,
-2.83410937
],
[
1.34319088,
-1.03557322,
-0.04222419
],
[
1.22715834,
3.05891991,
0.07354714
],
[
-0.65110585,
0.48318943,
0.22896867
],
[
0.84453197,
2.08546695,
-0.23564796
],
[
-1.54762636,
2.33138867,
-1.6541742
],
[
0.17127788,
0.88710644,
3.00664462
],
[
-2.47300062,
-0.14972548,
0.7471596
],
[
3.36718999,
0.88032668,
-1.05870681
],
[
2.90055241,
2.08908964,
0.13166055
],
[
2.11073861,
2.2561473,
-2.63821795
],
[
0.98727587,
-0.67836457,
-1.39989001
],
[
-3.08804991,
2.02383448,
-0.27294962
],
[
1.82455457,
-1.69314897,
0.9901427
],
[
-2.59720917,
-0.79054186,
-0.00978959
],
[
-0.54461426,
-2.46713797,
-0.45397591
],
[
0.06157471,
-0.59814537,
1.32725116
],
[
-3.28681007,
-0.24871605,
2.42323487
],
[
0.47161026,
-6.23535438,
0.97114401
],
[
2.3583214,
3.1486527,
0.85179954
],
[
-2.36132029,
3.03750635,
0.43777399
],
[
1.0934076,
-1.32649458,
-0.84251413
],
[
0.35711366,
-0.28138517,
-0.60644361
],
[
6.14944829,
-1.59152149,
2.47367483
]
] |
[
[
-1.3538182007203082e-26,
8.03716320760619e-26,
2.36244902202124e-29
],
[
8.037150585028905e-26,
9.241442773851353e-22,
2.2715739391466655e-26
],
[
2.3624854152307702e-29,
2.2715368311840202e-26,
5.888164253638525e-23
]
] | null | null | null | null | null | null | 6.816724
| 2.95913
| null |
CO_9401558932097548636674818
|
940155893209754863667481829076648263646928241700672074789930372325786523523050933991629942925600577608510484234390554763927607861362680160598708657335310
|
5217223424108193385738225279343459219287854899461560211712873695994619034478134087886855779442194776384633680861209053145125657426000332156413909138314853
|
[
[
14.62153329,
1e-8,
0
],
[
1e-8,
14.62149288,
0
],
[
0,
0,
14.99720869
]
] |
[
[
0.7590954703770666,
0.40858036568916434,
7.375303444006383
],
[
13.81716911683139,
3.861328361429123,
7.923324845184539
],
[
9.099937155008295,
13.57965961222393,
7.365200724344452
],
[
9.205448913952592,
8.65562492794135,
7.433605092788758
],
[
9.106360387945527,
3.8752801867133897,
7.75954947737835
],
[
4.107434352224293,
13.603867098636501,
7.226305275838712
],
[
4.225674155901352,
8.68541607006364,
7.712634909210118
],
[
13.995366132873045,
8.798182732218136,
7.919530701358056
],
[
4.239266183773795,
3.920843533282401,
7.6969362810696875
],
[
13.026777427141463,
7.7978474475733455,
7.700494968719738
],
[
12.91235281341296,
2.871936386959054,
7.8343419068641635
],
[
8.136744818627124,
12.665692608735416,
7.1762807365044345
],
[
8.101793794532094,
7.768547873267591,
7.502674737410553
],
[
8.11228152460419,
2.905212562032195,
7.761942881913187
],
[
3.2139288282846636,
12.573031818540167,
7.525373612651216
],
[
12.957279528140896,
12.638725315424134,
7.61617616230195
],
[
3.2506423253456926,
7.736976411448638,
7.689797459761161
],
[
14.014772273793875,
13.612079559318264,
7.505280202476266
],
[
4.223218905776456,
5.38850322329311,
7.544826791987189
],
[
10.47201788448094,
3.8608019853976185,
7.893112818306448
],
[
5.65031857645054,
13.552457784510706,
7.28864732261426
],
[
5.703248816131133,
8.786035775121979,
7.633719897027512
],
[
5.64618842538271,
3.9616304810632443,
7.661871907319945
],
[
0.8108530753555372,
13.579420545146249,
7.522504196712558
],
[
0.8774300307022546,
8.813831522216232,
7.812521718080647
],
[
4.195355669891222,
0.4145465219940562,
7.422099984142225
],
[
0.7474184237088067,
3.695199535247578,
7.751417990826633
],
[
13.964010398543836,
5.282975236962379,
7.9153313329527695
],
[
13.909651774771671,
0.538887557874476,
7.443707812450691
],
[
9.168275859799685,
10.127898283800967,
7.284445854599756
],
[
8.910669296494484,
5.241405305743942,
7.560592307678378
],
[
9.037308586219456,
0.37287132279450064,
7.599077544730307
],
[
4.130637992064666,
10.07395739989736,
7.371820942176479
],
[
13.987293731538147,
10.229887878812525,
7.864077922338433
],
[
3.216883102510082,
2.958192222200441,
7.74096943553231
],
[
12.985697061887015,
11.082522104773538,
7.703727017164519
],
[
12.993343828077878,
6.273305032703086,
7.690557818241743
],
[
6.6246561743451675,
11.19582141688148,
7.170402280614216
],
[
6.589725620493314,
6.439875122221468,
7.855085446035823
],
[
6.612003862475923,
1.4246559831896315,
7.807976064126708
],
[
1.7394208875540802,
11.166641153984811,
7.696126881716689
],
[
1.846510602365418,
6.234396647666117,
7.875466652645533
],
[
1.7321351170412989,
1.3852906807862826,
7.456001024413883
],
[
11.40515507195651,
1.314336676473248,
7.656136074884368
],
[
10.635571728237954,
10.07649320985641,
7.3992551860610085
],
[
10.557077043613955,
0.3327837230197377,
7.409099653789299
],
[
5.572676331598722,
10.214970148731828,
7.224152876447523
],
[
5.70394889283409,
5.407055559331676,
7.587869530787923
],
[
5.578687529633538,
0.372705220269954,
7.779315648459683
],
[
0.77014248415904,
10.256710998461374,
7.812529216684991
],
[
0.8207350328724448,
5.161624147815832,
7.878021427145875
],
[
10.493302743918159,
5.317540151327145,
7.6728491142205915
],
[
11.510570774163796,
6.240368803042424,
7.69315878414485
],
[
11.592359394424568,
11.037926258106745,
7.591048939030203
],
[
1.7206743215910583,
2.830567058424782,
7.376983431323837
],
[
12.965616280129723,
1.4574806541908965,
7.56524759122784
],
[
8.064010146414763,
11.091560523446184,
7.288531244218999
],
[
7.956646417381242,
6.244468374785509,
7.635320399138909
],
[
8.042698523867442,
1.2944549530150784,
7.994561736434127
],
[
3.193767779878768,
11.090929456482614,
7.6288485037008265
],
[
3.304397514202867,
6.287235799632944,
7.761872694976518
],
[
3.196011301369363,
1.4737552463742538,
7.498152779046344
],
[
11.552260717734747,
12.596584709833762,
7.353789798168491
],
[
11.597585128189777,
7.773476488478432,
7.700100092214929
],
[
11.415209716582439,
2.8404212201815717,
7.775144924722995
],
[
6.724639389720142,
12.680329014572383,
6.967264938936079
],
[
6.72820484741748,
8.008134777370268,
7.652204256682111
],
[
6.563345009017984,
2.832001283973394,
7.663579789445563
],
[
1.7957015095848199,
12.558904677364483,
7.56665207982166
],
[
1.7854576600920031,
7.777906209250619,
7.861969014852447
],
[
10.610513343527526,
8.675716907128427,
7.586419450679687
],
[
10.446071980281168,
13.545103761731704,
7.079476153963875
]
] |
[
true,
true,
true
] |
C72
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 72
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__16472",
"BB_validation__2360",
"RR_validation__2113",
"CA-9_training__21090"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1007692812393523558592612
|
1007692812393523558592612235122866092667650109349068267502376162506098677139962475018028209463708260705868068346907060077366859783190578051257567406028043
| 2025-04-16T18:27:25
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -401.889864
|
[
[
0.01991917,
0.40350393,
-0.67063423
],
[
1.56114864,
-1.34738237,
0.5025176
],
[
0.16935006,
-2.61852622,
0.9491175
],
[
1.43415011,
-1.12291686,
0.69905455
],
[
2.05076375,
-1.99724881,
-0.98699474
],
[
0.83109908,
1.22569476,
-0.08595657
],
[
-1.87676923,
-0.98230114,
-0.96064738
],
[
-0.65724737,
-0.81607413,
-0.849745
],
[
0.88494898,
-2.82054817,
1.47931723
],
[
0.01942571,
-0.9739582,
-1.13857815
],
[
-0.20297562,
0.70598391,
2.02123466
],
[
-0.3585912,
-0.23239769,
0.08025546
],
[
-2.04388173,
-2.58234928,
0.83769889
],
[
1.84104711,
-2.15799524,
-2.07153064
],
[
-1.03361468,
-0.84604447,
-0.95910376
],
[
0.95943482,
1.37416806,
2.02076132
],
[
-2.27502816,
-1.6150917,
-3.43513943
],
[
0.06643426,
-0.5244306,
-0.51871784
],
[
-2.56219223,
1.07161214,
-0.09545156
],
[
1.69081892,
0.12521709,
-4.32072341
],
[
0.36008665,
0.45085819,
-0.57617542
],
[
1.99085235,
1.01072565,
4.43045743
],
[
2.06677105,
0.23142832,
-1.97609659
],
[
0.34422276,
1.66731214,
-0.38307126
],
[
-1.83753746,
-0.34018967,
-0.43044063
],
[
1.72688974,
-0.43070758,
-1.53374849
],
[
0.31150495,
-0.19006999,
-0.2405574
],
[
-1.48254522,
3.13295707,
0.58852433
],
[
1.14593203,
-2.37275264,
-1.20396473
],
[
0.55846146,
1.70000835,
1.37485393
],
[
-4.10993682,
-0.26196634,
2.8203426
],
[
1.17652544,
0.00342762,
1.34056018
],
[
0.78488337,
0.49244084,
1.66311823
],
[
-1.36551865,
-0.29086479,
-0.23474592
],
[
0.11372087,
1.58695213,
-1.08493544
],
[
1.86262392,
1.5600107,
0.7650064
],
[
-1.57829279,
1.24287832,
-1.19230182
],
[
1.07277388,
-0.44876181,
0.44022895
],
[
0.00662216,
-1.10862645,
-0.41635236
],
[
-4.24649726,
2.8925865,
2.34018558
],
[
-1.16909096,
0.30850543,
-0.82005682
],
[
1.10880888,
1.23185051,
0.64823019
],
[
0.63305914,
1.15413038,
0.5751967
],
[
0.50532769,
0.38639534,
-0.8335604
],
[
-2.09253223,
2.06793152,
2.4622403
],
[
-0.80920067,
1.44490082,
-0.22138365
],
[
1.6821426,
-1.14435411,
0.17832522
],
[
-0.15188721,
0.23716079,
-0.44899518
],
[
1.26492198,
-0.30518397,
0.423271
],
[
-0.39170677,
-0.17909658,
-0.94986262
]
] |
[
[
9.871874592529565e-23,
-1.900396286558389e-22,
-6.047215945167898e-26
],
[
-1.9004270861930734e-22,
9.472066793433991e-23,
-1.1969393448836844e-20
],
[
-6.046865464178294e-26,
-1.196940208368686e-20,
-1.1142988106870924e-20
]
] | null | null | null | null | null | null | 5.645907
| 2.238942
| null |
CO_1148864978460737221919376
|
114886497846073722191937662831458013448860074927578974352593948376815345250370046598083493954039995692707284949288526681080005781362013721958680088280927
|
1102809124399269816303692702644293567490563460630341529171495816074854554618208058544102230815033683570452234332250259459597703830724643966039913286273351
|
[
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] |
[
[
9.193566599097748,
7.350960344189519,
9.963185467537132
],
[
6.13989612813121,
9.035374499866478,
8.045265640954256
],
[
1.2481738613662117,
1.6662765445359917,
8.812382339292421
],
[
5.249977377076219,
4.929300076141351,
4.585843685983567
],
[
9.972209864458783,
9.32607521353763,
3.022505989811686
],
[
3.039647728260742,
7.85055924205825,
4.1585071009728996
],
[
1.4932044008764822,
7.36325030038162,
2.2458059150463265
],
[
6.160779882197798,
2.3843693914939643,
0.45875413052432956
],
[
9.666039055785715,
8.474012412867646,
0.8526203814779245
],
[
9.593092380172875,
0.7697551415485085,
9.836727319198262
],
[
8.227015604251283,
1.5252560559382546,
6.473327553047769
],
[
7.935472874624331,
3.9819772769367465,
9.542899817040075
],
[
6.990307866190184,
3.2033972526886716,
9.975736780366676
],
[
8.18566920400298,
0.34250307783573003,
4.484615844413366
],
[
5.176121248301816,
9.483470954299074,
7.200352782606641
],
[
4.110070702585127,
2.426901987214887,
1.7087148280758186
],
[
4.1509376492772025,
3.6336221482454043,
2.5758967505568395
],
[
3.337904106465523,
0.7288598212765276,
9.366665118197734
],
[
8.388836124873492,
8.326461604984782,
9.22877461511012
],
[
0.34691417044139805,
8.319633463017615,
2.1835011302237244
],
[
1.6632710431123572,
2.3589965174769665,
5.064133625715007
],
[
2.5429739067035873,
7.105849879102048,
3.0653530926788912
],
[
3.8164417155793116,
0.6984952952424756,
0.5949445166779276
],
[
7.132909382611909,
8.396324751829246,
8.568365356008018
],
[
0.9884567972314982,
2.6079899669187565,
3.904796344057795
],
[
0.8464518253366,
2.2005352688644746,
2.6045371819837166
],
[
0.7768431415485475,
5.690586203622776,
0.47059920097234104
],
[
4.233387076391236,
5.423324964256154,
3.9373022761189778
],
[
4.156056283055033,
0.34645939390713004,
6.722826132137462
],
[
0.9509238460853495,
1.186338339588745,
0.248633484623475
],
[
3.048898714193756,
1.6581993656111311,
1.323955597109306
],
[
9.701215001660234,
2.875050093551748,
3.0526010667436028
],
[
9.03838120017377,
1.517380089653995,
7.3979371017236755
],
[
3.8425410131860853,
8.36266639285181,
4.995127281058128
],
[
8.812133970561272,
4.825514915821663,
9.581647736866636
],
[
5.022729978772034,
1.6741889768648486,
0.9181336786902491
],
[
2.610249862614086,
1.2090344061183431,
8.318082107564164
],
[
4.8594573103190735,
4.023613207588458,
3.62631065635012
],
[
2.3681607841587184,
1.9540282042224055,
5.998701401775177
],
[
9.169631086679722,
9.64181541166188,
3.8606378622826805
],
[
7.7201243966257955,
0.8041213414190216,
5.522357749755529
],
[
4.320324824199906,
9.105453445769381,
6.0239331072414455
],
[
1.3414775814918907,
6.278246403101666,
1.3748977622492702
],
[
9.822307646094696,
1.4228657967546507,
8.514037643324833
],
[
3.0982017056523192,
1.208543862888278,
6.925537277403991
],
[
9.56544042832202,
5.927480519188029,
9.846737598114677
],
[
3.121549565263983,
4.680353682883137,
2.3631372618177555
],
[
3.2141098776147308,
5.818048417025219,
3.1303016157813266
],
[
8.988404735820325,
9.49541822957893,
0.052210783864071006
],
[
1.6027270187554712,
1.6285185029830536,
1.4574116293599206
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__17279",
"BB_training__2851",
"RR_validation__269",
"CA-9_training__5164"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1008043482504746463459089
|
10080434825047464634590891496711076928365633723769763469115051289879003312535540175772939173463966558689092354565147747480010123587715640042510084279607930
| 2025-04-16T21:09:01
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -534.57731
|
[
[
0.33403134,
-0.93007165,
-0.24785001
],
[
-1.73934235,
2.6360069,
-4.46583683
],
[
0.50936665,
-2.9129872,
-0.95435733
],
[
0.03208462,
-2.54418717,
-1.630031
],
[
0.99582204,
0.33367327,
2.45719512
],
[
1.41818612,
-1.68154374,
2.28592138
],
[
0.83666531,
0.0831779,
3.55400291
],
[
1.26160638,
-0.20019571,
1.67315702
],
[
-0.48971619,
0.34654055,
1.96329821
],
[
-2.27989344,
2.53409834,
2.05990157
],
[
-2.11184631,
1.63117383,
-5.51971928
],
[
2.41656251,
0.35194847,
-3.15280931
],
[
-1.98909168,
-1.03151799,
-1.30046337
],
[
0.52647648,
0.35771312,
4.94745693
],
[
2.38790843,
-0.56992337,
0.80915641
],
[
0.99902502,
1.29507749,
3.69263048
],
[
-2.21879874,
1.20370963,
-1.26213776
],
[
-2.42088269,
2.18526433,
-0.61221811
],
[
-1.23629417,
0.66068606,
1.37375653
],
[
-0.13029857,
-3.87878097,
0.19163609
],
[
2.8643399,
-0.81200343,
1.05868385
],
[
4.8773302,
0.77886266,
0.40326468
],
[
3.58833202,
2.86895477,
-2.1214316
],
[
-2.35234556,
0.42742582,
0.30230411
],
[
-1.59590767,
0.12385188,
3.15082043
],
[
-3.21803858,
0.01205757,
-2.12552085
],
[
-0.67303896,
-1.89624755,
1.51879321
],
[
-0.92946529,
-1.64429201,
-0.90394533
],
[
0.32310116,
2.57306761,
-1.07615651
],
[
0.02815534,
-1.36745021,
2.66811182
],
[
-0.14194336,
-0.7183491,
-2.80177789
],
[
-1.54774808,
-0.12237587,
0.27654787
],
[
1.55085174,
-1.00453374,
-4.01240015
],
[
2.43314737,
-3.8835868,
-1.36754506
],
[
-0.03945142,
1.88814865,
0.4627143
],
[
0.41355777,
-1.24359471,
-0.61374285
],
[
-1.58005649,
1.76618587,
2.98061211
],
[
-0.53034607,
-1.97883917,
-0.14107861
],
[
-2.91503032,
3.0734801,
-0.1955975
],
[
-2.0521165,
2.05663327,
-0.12753369
],
[
-0.77412489,
0.61269047,
2.52734079
],
[
2.66819046,
1.29339668,
0.91972267
],
[
-1.48084865,
-0.49905045,
0.10597905
],
[
1.05864979,
-1.59916476,
-4.44133721
],
[
0.2030514,
-0.75562219,
-2.34085745
],
[
1.1710342,
-1.02005765,
2.41635723
],
[
0.79297756,
-0.15853756,
-1.10303359
],
[
0.65865244,
-1.07540208,
-0.4876186
],
[
1.24375936,
1.35057653,
-1.51975071
],
[
-3.29397929,
-0.28823846,
1.53035779
],
[
-0.82737374,
-0.61787357,
1.30155214
],
[
-0.6019867,
-0.02056842,
1.82572278
],
[
1.1716782,
1.4063835,
-3.25999607
],
[
-0.54600118,
0.997541,
-2.3044138
],
[
-0.1767888,
-2.05891134,
-2.2746652
],
[
2.73270021,
2.59545458,
2.58110696
],
[
-0.94892031,
-0.34595486,
1.07927129
],
[
1.39399062,
-1.42462398,
-0.28396239
],
[
0.58008083,
2.41240437,
0.20549588
],
[
-0.62952068,
-1.57156084,
0.32495492
]
] |
[
[
6.3106881412319116e-21,
-6.008086684596963e-25,
1.2609993967858662e-21
],
[
-6.008048917439996e-25,
3.3241434009532796e-22,
1.8270881642443755e-21
],
[
1.2609994380598516e-21,
1.8270872437853626e-21,
-6.0879229057057706e-30
]
] | null | null | null | null | null | null | 6.130899
| 3.026415
| null |
CO_8846010711437820811206063
|
8846010711437820811206063376962355038956442122936411144927591377855965221925543968211916515532207265493287613159915102581767071938415079609317896911092728
|
4463991735279574433371462321764782850050771736474959956002643667721756847669285577371727887766424384354784357228753746459605365632640243477467574012341846
|
[
[
16.96531538,
6.7e-7,
1e-8
],
[
6.7e-7,
16.96532004,
-3e-8
],
[
0,
-1e-8,
7.41033976
]
] |
[
[
12.054142244185774,
7.851932470841771,
6.721622850029491
],
[
5.049937182025511,
8.861252525854015,
5.471521646864203
],
[
4.887137454514557,
7.5403627366396755,
0.3488082390132258
],
[
4.9811319167052135,
7.502696163821251,
2.812357907531812
],
[
4.859886913669433,
7.463993510467485,
5.231586556130993
],
[
5.1219238192735785,
6.835216345161655,
6.47043337524217
],
[
5.213208241962092,
6.796958710507328,
1.5078488855957388
],
[
5.213286621424482,
6.789497359365016,
4.021298892708624
],
[
6.1376606202987976,
5.748660926754816,
6.575094422913577
],
[
6.23954853463266,
5.707356999615947,
1.6398646837790407
],
[
6.3121896074157515,
5.791118346731237,
4.239533993880986
],
[
6.771767767499372,
5.321824535314112,
0.45022985917240904
],
[
6.953843442471707,
5.531780214531858,
2.935267141300317
],
[
4.8921371865904275,
8.898433718571724,
2.840901940939593
],
[
6.840787253628543,
5.385841469967675,
5.42339438735672
],
[
8.26448563308916,
5.123638945786074,
2.808561300201425
],
[
8.323597708599445,
5.042228311586769,
5.419841649647224
],
[
9.069122711197913,
4.940124257268005,
6.62962059526609
],
[
8.974819991592707,
5.037698771679691,
1.5871322642229335
],
[
8.965027624183529,
5.3574611199465085,
4.151390894798818
],
[
10.340954578808049,
5.580678636985233,
6.6381089908713395
],
[
10.268656545772279,
5.524019731207552,
1.6272923040413318
],
[
10.338911270644351,
5.439402312667497,
4.228819831237836
],
[
11.023702334812619,
5.956292045548955,
0.45609721937189623
],
[
10.976102404910772,
5.823763201604335,
2.858765240884752
],
[
11.097790203221576,
5.876230660575696,
5.489197909654008
],
[
11.906918056917549,
7.126061076323069,
0.4977165018452478
],
[
8.243443211277599,
5.077061849599728,
0.4060660880880275
],
[
4.840081661973946,
8.919443911361734,
0.4682064466890706
],
[
5.257503602137523,
9.564339847466986,
4.1231491911082525
],
[
5.13186153180398,
9.605207774853026,
1.714505619879697
],
[
12.231488653112025,
7.688885240418,
1.7898712282244662
],
[
11.922561461110755,
7.789167401228766,
4.308361970379632
],
[
12.03739668564947,
9.270170623472039,
6.7375261776706665
],
[
12.194740309541022,
9.117528732008779,
1.7981175258648416
],
[
12.077042589195738,
9.202842398581515,
4.25646209729036
],
[
11.962963762128316,
9.84153325781592,
0.5573904069924083
],
[
11.965021488679602,
9.92886274844668,
3.0146641102862324
],
[
11.926159885700695,
9.84520827733027,
5.492116317231565
],
[
11.020877635769814,
10.909687414159539,
0.6332997760511854
],
[
11.00806373623218,
10.989927775620828,
3.053698146635067
],
[
10.844209151680245,
10.840641432119751,
5.527341290779347
],
[
10.351537428841576,
11.293327045588775,
6.788237573489184
],
[
10.349935398073137,
11.393673018120518,
1.9107370484958788
],
[
10.307889406481037,
11.337457576962555,
4.3405342496350245
],
[
8.8882589702518,
11.597370122729977,
6.71514501893569
],
[
8.919954417307311,
11.511197162594872,
1.8157687266999303
],
[
8.906540117238043,
11.6415652944174,
4.268505819907456
],
[
8.177558148511826,
11.368712028402031,
0.5802654539691575
],
[
8.255680713437954,
11.420663570538968,
3.0117418379774783
],
[
8.181526512408846,
11.545366131314461,
5.479979361145405
],
[
6.824377264017784,
10.973002671222694,
0.5314126407966842
],
[
6.882635812945838,
10.851952397201163,
3.040323370421338
],
[
6.851648160365355,
10.976547399497344,
5.549323468256515
],
[
6.132539328774494,
10.759320357925212,
6.752077114709572
],
[
6.178395378362889,
10.498214760185324,
1.719886414823979
],
[
6.280460414342256,
10.551940366666612,
4.238636519195326
],
[
5.10682819346166,
9.6664802259779,
6.68133623420696
],
[
11.820294846292676,
6.9532139779849205,
2.992381223804484
],
[
11.818278017129613,
7.143866508741812,
5.513801495598072
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__12728",
"BB_training__19230",
"RR_validation__583",
"CA-9_training__4093"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4979382790626329860104392
|
4979382790626329860104392261906530572150892741022125343932725296240772819419138308060774580001449769010107876754686608826277374474117337748961924011959262
| 2025-04-16T17:21:42
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -501.354426
|
[
[
-1.08744225,
1.26783997,
-2.28838728
],
[
-1.18731792,
-3.88844927,
0.22980424
],
[
0.66913414,
0.00768384,
2.19259882
],
[
0.56144251,
-2.07161471,
1.50219667
],
[
0.03914606,
-0.12561915,
0.56840178
],
[
1.3524183,
1.83718874,
-1.66896496
],
[
-1.3086357,
-1.92133543,
0.6260204
],
[
-0.16709433,
2.21225923,
-2.23525913
],
[
-1.76047297,
1.64704584,
-0.37848483
],
[
-0.38206697,
0.02208389,
-0.10578687
],
[
0.98033018,
1.51669713,
2.62292643
],
[
3.12260028,
-2.48695155,
-0.03653355
],
[
-0.11023259,
0.8499684,
-0.96688429
],
[
-1.58599846,
0.74829309,
-3.88594663
],
[
-0.89202737,
-1.03012866,
2.08066165
],
[
1.07254416,
-1.02178199,
-0.86973157
],
[
0.09823844,
-1.39361996,
0.78515543
],
[
0.56068972,
-0.74014288,
-0.34094437
],
[
2.11062792,
0.423671,
-1.59618696
],
[
-0.17247605,
-0.35041052,
-2.81121922
],
[
0.28418598,
1.22893879,
6.19993008
],
[
-2.11697072,
-0.29380243,
-0.35079021
],
[
-2.18914524,
-1.39427763,
0.24915548
],
[
1.28757074,
0.03912841,
-0.99962803
],
[
0.62155218,
-1.06824488,
0.41931721
],
[
0.25845418,
0.77680895,
0.35862644
],
[
-1.67555998,
1.35713891,
-1.66968485
],
[
3.45658373,
4.10901403,
1.69304671
],
[
-1.61849293,
0.46974834,
-1.2705265
],
[
0.57625525,
1.87908127,
-1.17880795
],
[
0.26018875,
-0.9191128,
0.2123191
],
[
-1.86523872,
-1.09745834,
1.32112943
],
[
-0.03208655,
2.55966446,
1.18683281
],
[
1.00652671,
0.0763715,
-1.10400399
],
[
0.54596194,
1.55232202,
-1.64935938
],
[
0.5025104,
0.38619952,
1.63278635
],
[
1.06043098,
-1.03469663,
0.49941893
],
[
-1.68911681,
1.44403123,
-0.14379834
],
[
0.59375601,
-1.64767816,
0.44388676
],
[
0.63632029,
-2.97300477,
2.94803971
],
[
-2.15533132,
2.56815342,
2.41648692
],
[
2.11782337,
-3.04555752,
-2.39841366
],
[
-3.04731651,
0.61225302,
-1.55220385
],
[
-0.29384804,
-1.84920967,
0.87666699
],
[
2.91410643,
-0.57658931,
-2.74372384
],
[
-2.9046944,
-2.02739452,
-2.57390731
],
[
-0.85759252,
2.24453395,
1.71671411
],
[
2.98441609,
2.32214927,
-2.0117936
],
[
-0.04786065,
-2.29911613,
0.59122454
],
[
1.82912015,
2.53664914,
-0.00429117
],
[
-0.67279582,
-1.62942834,
3.54417169
],
[
-1.0952104,
-1.84021023,
-3.01820841
],
[
-0.58189514,
-0.21603052,
2.39324342
],
[
-0.95449165,
1.3938896,
-2.22005752
],
[
1.09829425,
3.4111758,
3.03177193
],
[
-0.15003753,
-2.5581402,
-0.26904194
]
] |
[
[
-4.930092081230258e-24,
4.8859830402082036e-26,
-7.974541274774342e-26
],
[
4.885965711266609e-26,
1.3987309635207407e-26,
1.3946852408587038e-21
],
[
-7.974533631426777e-26,
1.3946845860878957e-21,
3.8778096101621506e-25
]
] | null | null | null | null | null | null | 6.326941
| 2.741917
| null |
CO_1187483514254235670886505
|
11874835142542356708865052558054212517207842600194759510897550425738779596086872304801545877130794343386134210850889754410976388773230408577619520819120135
|
13365531358649708794352674644707973565047050951901424843577624779571383634925908539104678332698217192767227625255780520261615559059567541078363348077717385
|
[
[
17.36551637,
0,
-2e-8
],
[
0,
17.36551638,
-2e-8
],
[
-1e-8,
-1e-8,
6.52896665
]
] |
[
[
12.284506063775668,
10.49304119695291,
5.725323300681738
],
[
4.9258320416838615,
10.065145503250937,
0.9721889716277088
],
[
5.0105045615943515,
8.922891847103719,
1.8588182042184112
],
[
6.007475177102717,
7.046202051934871,
3.7383269819697182
],
[
6.868253432533787,
6.32540253210551,
4.636832207648532
],
[
4.83023174035833,
9.708927178797753,
6.140346607568512
],
[
5.522760031382904,
7.70737689985513,
1.379427327089781
],
[
6.147960470079164,
6.812432682177009,
2.370649168133462
],
[
8.164351496326493,
5.764764824606055,
4.185477560423682
],
[
9.277803745615113,
5.7906291970350585,
5.048955140032967
],
[
5.519802676089917,
7.325485917011804,
6.508045410341722
],
[
7.328175491092261,
6.295562501291398,
1.857149596568307
],
[
5.247601683492566,
8.102907441572736,
4.288767968052063
],
[
8.417714729543574,
5.890056506390719,
2.8349900582056744
],
[
11.377178846025082,
7.000024189006414,
5.524816128341488
],
[
6.590116206280856,
6.531737164419841,
6.03438023996767
],
[
7.629873034455261,
6.213939366876417,
0.4038453641014003
],
[
9.716718912646282,
6.112572329845264,
2.288650044561318
],
[
10.69920529967799,
6.498723585505426,
3.242853099840228
],
[
12.118212143220072,
8.13209401081781,
5.232280943995649
],
[
8.943828048914336,
5.863350247003117,
6.361914207101231
],
[
10.01859931484338,
6.145304767497742,
0.8701321462736967
],
[
11.799454201588714,
7.382576099749131,
2.7819028941814694
],
[
12.196091103022638,
8.344971279417194,
3.8003556168737638
],
[
11.13297523799361,
6.846055971668732,
0.3978543142511302
],
[
10.541548810471047,
6.26851223222042,
4.603136533051174
],
[
5.089465562265647,
9.131238274368114,
3.3363857084140243
],
[
5.370570903288411,
11.241063600015421,
1.4740583616893836
],
[
6.243854764432571,
11.992155700275251,
0.5742263826656022
],
[
12.43153416391265,
9.643430012265894,
3.3405569908712307
],
[
12.14178079711995,
10.681325073933936,
4.300369277982785
],
[
12.535717018668826,
10.01894801858858,
1.9101680599638138
],
[
11.25916418864294,
11.635953355057442,
3.809610032650956
],
[
10.453956798290132,
12.393434746865047,
4.799207009508752
],
[
12.385265998687478,
9.1497257723806,
6.196611405990395
],
[
11.917796724658688,
11.250432296210988,
1.4031820467446974
],
[
11.139614419141143,
11.956047405610242,
2.4029308485855214
],
[
9.279540124736567,
12.918124968630485,
4.304903384882869
],
[
8.207185798337099,
13.024955713743235,
5.251740723834186
],
[
11.772468714359267,
11.594187904740345,
0.0109827396284042
],
[
10.075885546836693,
12.714834686429155,
1.9695187822581077
],
[
8.94058643320166,
13.078510622476557,
2.9484958733760647
],
[
7.051384784586674,
12.368531554418785,
4.816415737303939
],
[
6.03315408414277,
11.90163828562682,
5.685106308067838
],
[
10.670198283880055,
12.426569191869023,
6.222551380430135
],
[
9.875261738226346,
13.065084129688733,
0.6557191761518871
],
[
7.695649439680449,
12.604310293869771,
2.4019981236297343
],
[
6.702876585998666,
12.175841702935534,
3.424966609307564
],
[
5.181391309583356,
10.824719782159077,
5.182904985696432
],
[
8.457883777908975,
12.947617352489639,
0.10971201274738669
],
[
7.416386064029045,
12.681005620125118,
0.9672009658053451
],
[
5.629843096459613,
11.47291928973035,
2.9317451622010053
],
[
5.138559786568287,
10.48789527646086,
3.7817598850110916
],
[
5.085610587680526,
8.348058691678883,
5.690825231009551
],
[
11.921711780411133,
7.539798798562754,
1.3464928617024656
],
[
12.420275582234662,
8.917616551818492,
1.022660488109078
]
] |
[
true,
true,
true
] |
C56
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 56
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__3605",
"CA-9_training__16261"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4981312158605682205612509
|
4981312158605682205612509837136815731024063623536077369887332469769327062920591007063383838780774718536501068783631191746271159368288337231023353462958347
| 2025-04-16T20:47:45
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -402.650416
|
[
[
-0.42922999,
2.16182174,
-1.73141395
],
[
-2.08427969,
2.12841013,
-1.15585997
],
[
2.2441896,
1.2732081,
-1.24945828
],
[
-0.66932788,
-1.16910425,
0.29608394
],
[
-0.83641424,
-0.63301775,
1.16689796
],
[
-1.18515426,
-2.86288717,
-1.1692633
],
[
0.67733159,
1.93378731,
0.1673698
],
[
0.68260083,
0.23273593,
-1.20223863
],
[
-1.22375847,
0.34913079,
0.66647291
],
[
-0.22746719,
-1.68118105,
1.98259638
],
[
-0.28618573,
0.98649946,
0.86977436
],
[
-0.47527196,
-0.81772564,
0.32246999
],
[
-0.91913373,
-0.7592538,
1.1742851
],
[
-0.8447873,
-0.13778128,
-1.16526791
],
[
3.14439004,
-2.0309658,
2.91677028
],
[
0.9559329,
4.62551463,
4.86748258
],
[
-0.01445998,
0.83915787,
1.88813103
],
[
0.19713049,
0.07861764,
0.31806912
],
[
3.07728591,
-0.2151471,
3.63209281
],
[
-0.70800667,
0.9504455,
2.05936448
],
[
-1.03145328,
1.33281688,
-2.13798179
],
[
0.7204726,
1.77070699,
1.60793032
],
[
1.12878408,
-0.69169547,
0.55369129
],
[
0.11016443,
-0.40007428,
0.29523434
],
[
1.17057656,
-1.14372662,
2.20779107
],
[
0.34760601,
0.29297191,
0.42708143
],
[
-0.60509876,
-0.50873705,
-1.48063045
],
[
1.33553125,
-0.67142867,
-1.9439215
],
[
-2.34415352,
0.43433196,
0.4676485
],
[
-2.15254299,
-0.88560103,
-2.33267393
],
[
-6.93981828,
-1.39344355,
-0.56802019
],
[
-0.0523379,
-0.13224197,
0.66306262
],
[
2.29672129,
0.05439075,
-0.17138701
],
[
1.50315014,
2.06501343,
2.03562115
],
[
1.74957053,
0.75836022,
0.41321249
],
[
4.28890523,
0.78149762,
-4.07930687
],
[
-2.59175092,
-0.25636137,
2.04017908
],
[
0.32226081,
-0.91439522,
0.03038248
],
[
-0.94418242,
-0.26217034,
0.26492764
],
[
1.00151429,
0.21480145,
-1.42680443
],
[
2.02627343,
-1.09564841,
-1.29839202
],
[
-3.40871015,
-1.33401818,
-4.90975867
],
[
0.93581793,
-1.07348583,
1.04879998
],
[
-1.86014055,
0.54462658,
-0.93388626
],
[
2.43996253,
-0.44549252,
-1.84191531
],
[
-2.37265117,
-2.43000454,
-0.41004535
],
[
-0.17148741,
-0.60662071,
0.43103794
],
[
-1.29073281,
0.72638249,
-0.54424692
],
[
-0.57939483,
0.56316874,
-1.60809297
],
[
3.89197311,
-0.54624735,
-1.45406407
]
] |
[
[
3.6418057587469356e-21,
-6.100131526023077e-23,
-3.0578098449020755e-23
],
[
-6.100023804267662e-23,
4.413877975930753e-22,
7.63795824269265e-23
],
[
-3.057817884422418e-23,
7.63797951501312e-23,
-2.4986084069651667e-23
]
] | null | null | null | null | null | null | 7.101085
| 2.509084
| null |
CO_2438424597703608123758098
|
2438424597703608123758098303959956649840315326046123050876315177410900284563160262873264211518985346085330604372956290296298267018091727168852681786931548
|
2077734660508312747393280337988908556191423758635237335927733682208059710225010835462923835765400646750050435219365586114831536323600528819514768654948421
|
[
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] |
[
[
9.445619499727782,
7.592409418585457,
9.58318120897219
],
[
6.449210909290412,
9.078519924950582,
7.570552370802516
],
[
1.4840070649871637,
1.629766241150117,
8.997191653870722
],
[
5.27165998728692,
5.190539123079895,
4.975377371211094
],
[
0.3322313423749005,
9.124916722515183,
2.744310032321361
],
[
3.310365449120349,
8.464352707514225,
3.7498143557277905
],
[
1.8075260199124066,
7.224899326062362,
1.9980122484252807
],
[
5.94978574964512,
2.9751128200203167,
0.7897260456165011
],
[
0.16488996250760252,
8.485776159040856,
0.47689104231649654
],
[
9.899912684067665,
0.929069096162753,
9.91995302348085
],
[
8.531120037032817,
1.13868171511353,
6.677267254342833
],
[
7.516440856805658,
4.610452171761619,
9.506771258192304
],
[
6.675007958089332,
3.7017376224374177,
0.048594750937600004
],
[
8.868486697649791,
9.942552280155066,
4.761928424461687
],
[
5.483825828801352,
9.773540855352174,
6.8198586801604355
],
[
4.14553048416568,
2.3272060192386954,
2.322438658372658
],
[
4.182122411547269,
3.690162500626399,
2.9717076907106823
],
[
3.8117446892212103,
1.247785722781934,
9.25310585904226
],
[
8.56757229446825,
8.700893052679454,
8.963133567100314
],
[
0.8939972533525355,
8.340565272337495,
1.662671001841528
],
[
1.4590381148559408,
2.230639737051712,
5.140673055929957
],
[
2.830554026119936,
7.292651338692059,
2.936869929934689
],
[
3.973981722007602,
1.312414143947683,
0.5502581264654076
],
[
7.481328951299869,
8.867719212294727,
8.22081108160022
],
[
0.722771590340289,
2.666250817255953,
3.9768632388796052
],
[
0.8021411852438916,
2.3050920107250565,
2.6729014245347646
],
[
0.599478594765512,
5.769284323770926,
0.39751575271551853
],
[
4.223739859409252,
5.919491458212031,
4.532758216584014
],
[
4.39769568023168,
0.6679508367527521,
6.597976086411857
],
[
1.20155716855734,
1.4312489907332155,
0.47317540213944
],
[
3.1790992777780427,
1.5945527302543125,
1.775045963756842
],
[
9.76436390048504,
3.214063520779955,
3.009204275719205
],
[
9.00826993831247,
1.5732333817919846,
7.743801050080666
],
[
3.977978600309431,
8.786753603521412,
4.746188780450663
],
[
8.405761764543193,
5.410043431371916,
9.220910138127584
],
[
5.001416125193138,
2.0825639180336166,
1.3294048230558306
],
[
2.852189580147061,
1.5282629560594903,
8.310985915192461
],
[
4.80922448467676,
4.237917058292989,
4.10995031468447
],
[
2.3478111327617697,
1.8247893451457777,
5.898827499482743
],
[
9.585607150054152,
9.393104798856408,
3.774621356658212
],
[
8.056769529094595,
0.5585128400786236,
5.577894037072949
],
[
4.640966058718063,
9.557943109459746,
5.798166030533976
],
[
1.472800200273094,
6.233388272805138,
1.1154738251689376
],
[
0.11483916736736151,
1.5315720747695132,
8.631860532396042
],
[
3.115294789406254,
1.3732394064293416,
6.965447115309096
],
[
9.567360240686364,
6.236201053680748,
9.55792682462339
],
[
3.5028363296220704,
4.87639064282558,
2.625426730654651
],
[
3.5524890953878554,
6.081794429599613,
3.317469833863714
],
[
9.369492985026042,
9.618701833898387,
0.0355539938546765
],
[
1.6496813971280126,
1.6920953033667936,
1.7490470726564258
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__3724",
"BB_training__11953",
"RR_validation__2419",
"CA-9_training__9876"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4981443770333455151078340
|
4981443770333455151078340438955290155452405284894039719157273971422939148585279948142413798131714447027858320954489007280548378995867995758787609394470320
| 2025-04-16T16:29:31
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -396.364991
|
[
[
-2.33894531,
2.26177286,
-1.42988672
],
[
-1.38815542,
0.3868518,
-1.86869507
],
[
-1.14013855,
-3.63215875,
-1.59249789
],
[
-1.36051084,
-0.32060485,
-0.60687679
],
[
-3.74398879,
3.27910102,
1.33138101
],
[
3.02932015,
-1.00073514,
-0.32249889
],
[
-2.94589181,
0.43402108,
-1.805158
],
[
3.26886723,
0.31474863,
-1.07200264
],
[
2.97612951,
1.49595785,
4.29351657
],
[
1.66273268,
1.59051031,
0.53837308
],
[
2.08386699,
0.85567652,
-0.48045411
],
[
-0.97464702,
-0.82331717,
0.57826987
],
[
-0.07561335,
1.11824506,
0.00324101
],
[
0.72927259,
-2.4114458,
-4.29298573
],
[
1.49953287,
-2.86374082,
-1.36448103
],
[
-0.78327031,
1.28853988,
0.87430492
],
[
2.63967868,
-0.75990477,
-1.70898463
],
[
-1.3761111,
0.73145129,
-1.66639942
],
[
-0.19309513,
-0.57373739,
-0.97958176
],
[
4.43810683,
-2.30292585,
-2.40294302
],
[
-0.41223855,
-1.47489644,
0.99752549
],
[
-0.62413483,
-0.60564749,
1.06418893
],
[
-0.46912614,
-0.5194174,
-1.39381806
],
[
-0.87986926,
-0.79747249,
-0.36424262
],
[
0.98883489,
2.18669859,
-0.98914745
],
[
0.67074116,
-1.0616781,
-2.70835332
],
[
0.92144678,
0.8708368,
-0.67327468
],
[
-0.63489945,
-0.06394494,
0.73881689
],
[
-0.67710177,
1.32582561,
1.40356365
],
[
-2.20811985,
0.90211018,
-0.70253576
],
[
-2.08014989,
-1.41883415,
2.39518009
],
[
-0.17445341,
-0.68011687,
0.56804538
],
[
-3.87678762,
-2.31643372,
-0.74569118
],
[
-2.53746555,
0.10023498,
-1.37306812
],
[
0.99374628,
-0.08325217,
0.61692959
],
[
-1.7707259,
0.54340084,
1.75138134
],
[
3.35223219,
1.01514318,
1.69240381
],
[
0.85892046,
-1.38175751,
0.14079069
],
[
-2.25402858,
0.0210395,
-0.25719782
],
[
-0.79387257,
-1.24540636,
-0.60225185
],
[
0.61418804,
4.02627295,
5.56121298
],
[
3.01421235,
1.02599336,
3.84937415
],
[
-0.61229494,
0.38484485,
-0.21972086
],
[
0.99283041,
2.11553987,
1.62456951
],
[
0.03541171,
-0.16386117,
-0.43668583
],
[
-0.53923386,
-3.83591197,
-0.55643857
],
[
-1.16326705,
2.52100751,
1.14155127
],
[
0.82287288,
-0.4306405,
-1.04638591
],
[
1.99115051,
0.12174041,
1.9373987
],
[
0.44508397,
-0.1491335,
0.56142592
]
] |
[
[
5.257020060577125e-23,
1.768845566748494e-22,
4.94283178492947e-21
],
[
1.7688269955331656e-22,
1.6343879760609796e-21,
-5.927353138860437e-23
],
[
4.942813529174276e-21,
-5.927464552307875e-23,
5.579725564526357e-20
]
] | null | null | null | null | null | null | 6.893126
| 2.66385
| null |
CO_1953266078992244848326685
|
1953266078992244848326685044423338003867289959598445578076676565551783659769427312838382940872689701991440996910228208288743244546353626189959159626227935
|
8075286477127297349983363397499267125228348730135640781161614026804842469087543718616629335752569468781549928367980233722237042623809071045792899462127469
|
[
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] |
[
[
8.950010586579847,
7.907336274054729,
0.553281611143912
],
[
6.2753589917183445,
9.734174611279,
8.248959071564572
],
[
0.8547505979242476,
3.1721334640041485,
9.786166998503372
],
[
5.9727483679746785,
5.915596684835076,
4.958590402417835
],
[
9.56750120942315,
9.149990774780424,
2.837116415542913
],
[
2.5887073219774273,
9.16710204160317,
4.507021281562871
],
[
1.6873100591528583,
7.605185122472991,
2.92073635273504
],
[
6.14317637372647,
2.8906282878968286,
1.2646393295251837
],
[
9.66642969204428,
8.902744298642283,
1.197495950165865
],
[
0.045930232007695006,
1.1602345461682537,
9.917706215598788
],
[
8.44929582774643,
1.6505933479638648,
6.839110753568486
],
[
7.870296963254762,
4.387969137114325,
0.1855005709141095
],
[
7.0913439862820775,
3.3381881419854977,
0.582708610157408
],
[
8.316757640842988,
0.22919448527174852,
4.860521919007378
],
[
5.169076008485579,
0.127746448736361,
7.317510091433718
],
[
4.079695586412097,
3.072226392597177,
2.9116419210263667
],
[
4.042395818137429,
4.192183243391263,
3.9710563459751103
],
[
3.1349770622335833,
3.8631314403843495,
0.022187340230720005
],
[
8.38410652884268,
9.054183685669868,
9.654001664417565
],
[
0.6373049726869561,
8.61544441828099,
2.450132955669896
],
[
0.9040774671489995,
2.434056924885831,
6.5286021840068305
],
[
2.6937540076262447,
7.8905845724224095,
3.7758309303621624
],
[
3.730510430601532,
3.1575031870046595,
0.9943111459474552
],
[
7.31332279044421,
9.420018238373936,
8.84287794327308
],
[
0.7051732770314786,
2.5287123863359056,
5.115578522735558
],
[
0.8852422056260475,
2.681975874849138,
3.7563789431041408
],
[
9.967376564991556,
6.154195113613205,
1.8382796836004511
],
[
4.814954049585313,
6.5514114451351375,
4.527103082369228
],
[
4.042476143342515,
0.7861416831999957,
7.5697098553118565
],
[
0.8654925954999275,
2.123042026792614,
0.8649210277159761
],
[
2.8469310766091303,
2.8920431704272116,
2.0748011463480664
],
[
9.92817526732833,
3.5217174484449405,
4.327179041886635
],
[
9.759091010343214,
2.2685493374804158,
7.357975711821277
],
[
3.7495766770425916,
9.348258857210404,
5.211909124376773
],
[
8.201528236844947,
5.583632293888023,
0.24474560482755253
],
[
4.919065506073919,
2.856245103841161,
1.7332183116268232
],
[
1.9768346679555113,
3.8022677137186633,
9.438561771540108
],
[
5.119641139824634,
4.959278761451469,
4.459483946011626
],
[
1.7815985622966126,
1.9505941018910362,
7.636241104656794
],
[
8.953634811877981,
9.80942723970103,
3.8717312326771265
],
[
8.043843964749811,
0.9409587251200535,
5.860220048858113
],
[
4.688621084681734,
9.490508601185477,
6.013632798386766
],
[
1.087939763544452,
6.432342716129323,
2.363404812687433
],
[
0.373252445524,
1.9894793938034085,
8.6660299155327
],
[
2.967002372073947,
1.3943445543447737,
7.789403687128813
],
[
8.976000086424941,
6.610873876618564,
0.8805028187120305
],
[
3.3056067801608324,
5.31579289287733,
3.657300799839705
],
[
3.497306378842574,
6.685444540053136,
4.116480833783539
],
[
9.364193120001909,
9.933001673214523,
0.11155142874923951
],
[
1.5140912520591865,
2.48465241283469,
2.2401798537602473
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__17947",
"BB_training__15106",
"RR_validation__652",
"CA-9_training__16412"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4434310343798735540256920
|
443431034379873554025692034051164495596467882161959421558965947391027192011725236065321928540888111881690509053034936606196845013454417607125314498716577
| 2025-04-16T15:14:02
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -628.003947
|
[
[
0.0421222,
-1.03821337,
0.93476653
],
[
1.39609277,
1.58060693,
2.04461228
],
[
0.3632485,
-2.93496686,
-1.11610544
],
[
0.0454195,
-2.48566352,
-0.20135484
],
[
1.29394441,
1.46483237,
2.42610314
],
[
-2.85824755,
2.61347611,
-0.76692789
],
[
4.16081458,
0.29804552,
-0.46300793
],
[
2.71545194,
-1.91021568,
-0.96308892
],
[
-1.18772137,
0.12658899,
-0.27735472
],
[
0.0297665,
-1.02956221,
-0.20927795
],
[
0.36310272,
1.72917737,
-1.3179932
],
[
-3.18337428,
-0.16407778,
2.90021131
],
[
-4.87817099,
2.19144454,
1.57508672
],
[
-2.74393059,
1.70961117,
0.75781213
],
[
0.57769587,
2.99365279,
-0.08171128
],
[
2.29969679,
1.44082481,
0.62367498
],
[
1.70620975,
-1.38585625,
-2.20479609
],
[
-0.51754251,
-1.41345179,
-0.3897367
],
[
-0.04924001,
3.75920815,
-1.08843876
],
[
-3.97933054,
-2.99012485,
-2.46279975
],
[
-1.10827031,
-0.98808872,
-2.80898599
],
[
2.14538667,
-1.26941375,
-1.04884519
],
[
0.17282567,
1.98254121,
-1.38022782
],
[
-0.50915732,
1.11170256,
0.63097843
],
[
-3.24522439,
-1.007832,
-1.45051456
],
[
-0.25701253,
1.41356047,
0.23234307
],
[
1.44773078,
1.61378291,
0.3125391
],
[
1.41230977,
0.38376053,
3.80327012
],
[
-0.22171454,
2.76408681,
0.07103317
],
[
-0.62185631,
0.83879354,
-3.01111193
],
[
2.4790355,
0.81303369,
-2.00469721
],
[
-0.73805288,
0.31224536,
0.46609938
],
[
1.10285615,
-0.60890447,
1.8917167
],
[
0.20663804,
3.12961143,
-1.67623911
],
[
0.93938325,
0.42664494,
-0.26632612
],
[
2.51316502,
2.28845653,
3.40053547
],
[
2.47317781,
-1.31255377,
-0.41725014
],
[
-0.19384055,
3.44025071,
3.26731844
],
[
-1.70225668,
2.54073249,
-1.31769447
],
[
-1.0528939,
3.59435931,
-1.94168298
],
[
0.4169259,
-2.69740046,
3.78122057
],
[
0.95347285,
0.19713972,
-0.28625128
],
[
4.88020696,
-0.37444808,
2.16766841
],
[
0.21263434,
-1.8716169,
-0.54397751
],
[
1.7075564,
0.83417341,
0.70126527
],
[
-1.36806933,
-1.88539369,
-2.06891809
],
[
-0.91184994,
-0.30517966,
-1.99508114
],
[
-2.9455154,
0.29529097,
1.92318682
],
[
0.00233228,
-1.56744905,
1.30597535
],
[
0.10036488,
0.85233608,
-0.03408749
],
[
-3.49122142,
-2.74155758,
-2.19653614
],
[
1.20288303,
-1.3087751,
-0.29871656
],
[
-0.92077559,
1.3079757,
0.32226806
],
[
-5.00102997,
-2.21281961,
0.81541327
],
[
-2.04995871,
-0.60838477,
-0.94749489
],
[
0.26905126,
1.11689185,
-1.75894017
],
[
0.24790302,
-0.4190532,
2.35642003
],
[
0.13069138,
-4.61823174,
4.75178335
],
[
-4.33661487,
0.79554755,
-1.1793011
],
[
2.44384188,
-2.53120534,
0.60006383
],
[
-2.89193742,
-1.31521859,
-2.52167282
],
[
-0.88408696,
1.90442239,
-3.40503349
],
[
1.89458119,
-1.79817761,
1.59059492
],
[
-0.16562126,
-0.7120803,
2.34362842
],
[
4.15295119,
-3.85043173,
-1.77437215
],
[
1.17100746,
-3.15839012,
1.79860579
],
[
2.07030028,
1.48285882,
0.98679071
],
[
1.54095056,
1.4652943,
-2.08146096
],
[
0.03005679,
-4.8037428,
2.76254974
],
[
-3.88060511,
2.43879151,
-3.08074048
],
[
4.58113304,
0.06719133,
-0.50719504
]
] |
[
[
-1.0042278446013136e-19,
-4.621959948683442e-22,
-1.785449558539926e-21
],
[
-4.6219478466305115e-22,
-1.0017989320680229e-19,
2.568198373828971e-21
],
[
-1.7854114631110987e-21,
2.5681458186922294e-21,
-6.406277042551819e-20
]
] | null | null | null | null | null | null | 6.627563
| 3.203831
| null |
CO_8906683431282239953167158
|
8906683431282239953167158173884142331793515828042128428373485294987225215752413521944498356379817158140089967351184152978676748580666140406764570928999226
|
4775724496375814281439981402238335735265515520278668009225685278744204779150714049062974492897917245261681800374893313970300648208855658904361165176794952
|
[
[
3.76983526,
-6.52954602,
-2e-8
],
[
3.76983527,
6.52954602,
2e-8
],
[
0,
2e-8,
8.37432626
]
] |
[
[
0.558153968645566,
0.7404729996371903,
8.09415547285961
],
[
4.24385114461098,
-2.938484470018104,
3.415608723645701
],
[
4.317767548722543,
-2.9057449897112555,
7.638474956322867
],
[
3.106117159616318,
-5.050366162741733,
3.45572374980071
],
[
3.0565325540148796,
-5.127736115053446,
7.510543800716654
],
[
4.36403696434859,
1.2939224674991603,
3.4319224266236197
],
[
4.20660977474549,
1.4411259995166197,
7.636862158142919
],
[
5.525143170885345,
-0.6867233063199439,
7.637707623604526
],
[
3.1134415004331704,
-0.7706552661792314,
7.63773978076028
],
[
1.8254327964499122,
-2.9121909574807683,
7.664197201870287
],
[
3.0085969941906376,
3.5931009884559257,
3.444979096967758
],
[
3.1368027582754907,
3.652451829193115,
7.558748794374283
],
[
1.932438329643352,
1.3216346441578017,
3.349954521275622
],
[
1.8550965401831654,
1.3779752338091882,
7.555982914930408
],
[
0.5444268663043275,
-0.8145958561376089,
3.443547324906309
],
[
1.7371749965090109,
-2.974264227557038,
3.3739379085798227
],
[
0.552934517543215,
-0.6736967966523858,
7.663751108366926
],
[
5.597383581588582,
-0.7143327832946841,
3.5011116064920293
],
[
0.5217963578502542,
0.665632577569687,
5.498111317272921
],
[
4.3803348648921965,
-1.4059818618221998,
5.577846872209316
],
[
4.304436319091359,
-1.445630580917578,
1.4942178824516053
],
[
2.9931746302972746,
-3.6189140253619207,
5.552602542663598
],
[
3.0540105353349847,
-3.6750553985748633,
1.3421244507511707
],
[
4.304423278758495,
2.8601524007260455,
5.50708232100076
],
[
4.324954970319311,
2.9368010991372837,
1.3487946218693776
],
[
0.5188751125061936,
0.6692731812702996,
1.3200349174790091
],
[
2.9824240058487588,
0.6493821045611555,
5.4747484543364715
],
[
1.739490279652834,
-1.5149490809274513,
5.42153781116456
],
[
1.805601579094073,
-1.5335513755035743,
1.3441186356228914
],
[
3.054734312723599,
5.095543460379647,
5.622102777852973
],
[
2.9901937905164537,
5.080487427148626,
1.3797844089634572
],
[
1.748679520378957,
2.8980013059967695,
5.504164705847707
],
[
1.75355693323347,
2.8831871924836356,
1.2776932420272542
],
[
2.996120118936861,
0.6278817361905358,
1.360071984998449
],
[
5.5242214095583115,
0.7414344591284178,
1.3276085746263206
],
[
5.53490542314891,
-0.7436893549729576,
6.032589790038227
],
[
4.224555280551593,
-2.8781993200203546,
6.072479379261005
],
[
4.347682662836108,
-1.5344928546185106,
8.09620717582509
],
[
3.0535498614556458,
-3.6880578078092627,
3.9993598080506176
],
[
3.101541183784651,
-3.73609860618652,
8.181327422148502
],
[
4.268492564190714,
2.8925558565595466,
3.8531980223685527
],
[
4.2915996563521865,
2.8921811361689804,
8.147352717070842
],
[
3.0255390840467546,
0.7135388082493783,
3.9314066023257266
],
[
4.400820828265927,
-1.4407540486641934,
4.049982030972971
],
[
3.0202592035234765,
0.6553869425961611,
8.126551135019488
],
[
1.8424648756161386,
-1.4269686000344013,
8.191306695109096
],
[
3.07605936602375,
5.0518079044625015,
4.064233730518745
],
[
3.1250319011449554,
5.094430896954422,
8.101373234256014
],
[
1.7750450696911955,
2.949162123581983,
3.9321477370474507
],
[
1.8261996607605442,
2.861266935144277,
8.106505517007538
],
[
0.6715181174564269,
0.7661277067273342,
3.9851429792319744
],
[
1.6293067785236208,
-1.579500894546135,
3.9916628875002993
],
[
5.5719213602326265,
-0.7262068971234992,
1.9097702097076468
],
[
5.647864918975536,
0.7617053203761309,
8.118996571882732
],
[
0.5598422128169515,
-0.7682955672395156,
1.9028118144027701
],
[
4.276424820893219,
-2.9474601834499015,
1.9139557749119585
],
[
3.014021516591669,
-5.100120905648206,
5.965160455338319
],
[
3.0307603014936024,
-5.026163816800147,
1.7638224384775982
],
[
4.328086835215309,
1.438785284150911,
6.0840702974603955
],
[
4.223867892124317,
1.4769336895795688,
1.8445796037387958
],
[
3.148616287711122,
-0.7018396660557114,
6.117245854328752
],
[
5.6161148385225905,
0.6648341412405124,
4.056952659114687
],
[
3.0014451609897517,
-0.746368829756138,
1.7288503439489622
],
[
1.8050791919494613,
-2.9334085353964445,
1.797953518939065
],
[
2.9322456912927297,
3.707884145449679,
6.093917172200205
],
[
2.9820023898041574,
3.694026218525876,
1.813081089681487
],
[
1.7370245834211582,
1.3864548250322595,
6.0001161691648806
],
[
1.7468065142521434,
1.3651890632181947,
1.8720642259251046
],
[
0.5503349145522842,
-0.6591907611751904,
6.005284210863902
],
[
1.8395677560288464,
-2.975959356382925,
6.1443180343234
],
[
5.447262974567714,
0.6952490966513892,
5.5527818502031066
]
] |
[
true,
true,
true
] |
C71
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 71
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__1270",
"CA-9_validation__1696"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4999386154721757013700020
|
4999386154721757013700020215652685394213540469020968126474446546138610940124521723608204749843823963594565631302809547681114081288047339749651881595488760
| 2025-04-16T18:57:08
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -508.973991
|
[
[
-1.82888037,
2.02594309,
-0.62395661
],
[
0.10508462,
-0.22238957,
2.0049952
],
[
2.62744652,
1.06375709,
-1.3952488
],
[
1.30044395,
-0.48270674,
-2.70232729
],
[
-1.14369324,
-1.3800576,
-0.70573313
],
[
-1.03756053,
0.0810597,
1.86107973
],
[
-3.18364956,
-4.30126927,
-0.89918672
],
[
1.2654021,
2.06429245,
0.94891902
],
[
-0.6850075,
-0.84783818,
-2.55602597
],
[
2.86727922,
2.17307224,
-3.88526178
],
[
3.57096455,
-2.39814425,
-0.5336663
],
[
-0.24009348,
0.11255369,
1.12026595
],
[
1.32233646,
0.54674162,
2.04441799
],
[
0.84433611,
-2.39827939,
-1.73760279
],
[
-2.53123234,
-0.67766651,
-2.04334842
],
[
-1.75824162,
3.81266769,
4.70944116
],
[
0.90544381,
-0.41669728,
-2.11947525
],
[
1.78247322,
0.02171813,
-2.82347529
],
[
2.45154276,
1.06997034,
1.33986864
],
[
-2.99060392,
-3.14975984,
2.67763046
],
[
-0.74819936,
-2.12908275,
-2.94088323
],
[
-1.49565096,
3.58208847,
1.22307274
],
[
-3.76945847,
4.22971156,
1.95810048
],
[
1.28649012,
-0.44665301,
-1.04663675
],
[
2.3303989,
-0.12644146,
0.08169718
],
[
1.20232788,
-1.30077417,
-0.82006249
],
[
0.9588805,
0.85835143,
1.61937271
],
[
0.22384826,
-2.49299076,
3.48895866
],
[
-1.89211683,
-2.21725922,
-3.42545472
],
[
0.56695734,
0.12048764,
1.78380609
],
[
-0.39164606,
-0.50851157,
0.28832782
],
[
1.57392122,
-0.93973986,
-1.0741359
],
[
0.17206011,
-0.75579889,
2.57499328
],
[
-0.54532494,
1.52093022,
-1.29472382
],
[
0.96484156,
3.43343454,
1.12403182
],
[
0.52240618,
-0.33963506,
-0.8472904
],
[
1.19643194,
-2.18812232,
-0.78804735
],
[
0.58728367,
-2.30811114,
2.87704325
],
[
-1.61074331,
-1.44539267,
0.12333152
],
[
-1.1448819,
-0.72378719,
0.01254113
],
[
0.68459367,
0.55405532,
-1.9124544
],
[
-1.58688746,
-0.67592933,
1.27080897
],
[
1.64974015,
4.06106992,
-4.4552716
],
[
-1.319708,
1.19846484,
-0.19325647
],
[
1.6487655,
-1.99059158,
4.41807537
],
[
0.14845798,
-0.49234868,
0.37865075
],
[
0.25888069,
-0.45541121,
-2.4946229
],
[
-2.4936138,
0.41822037,
-0.44974618
],
[
0.71174581,
-1.26324512,
0.02919282
],
[
0.19798012,
-0.94926623,
0.69793057
],
[
0.618534,
-2.04754847,
4.47954742
],
[
-1.09084847,
1.79380612,
-5.32080298
],
[
1.55144893,
4.77195871,
0.28705886
],
[
0.04552449,
0.57678407,
3.30143104
],
[
1.41806381,
1.88365685,
-1.38461174
],
[
0.07565252,
-0.89384283,
-0.27246876
],
[
-1.88097138,
-1.09991932,
0.16920543
],
[
-1.09616051,
-0.0972156,
-0.34440807
],
[
-3.17278569,
2.18772195,
2.19645284
]
] |
[
[
7.682467882922288e-23,
-1.6997023366641808e-24,
4.383830444941235e-23
],
[
-1.699763864696964e-24,
-1.8759456401954126e-23,
3.248358523383147e-23
],
[
4.383824436459851e-23,
3.248331583046899e-23,
7.624875244517532e-23
]
] | null | null | null | null | null | null | 6.309254
| 2.995363
| null |
CO_9757132725711438681301736
|
9757132725711438681301736936433594675343428919369144997559960052097459846199181825112421885350774977663995820558682792324019254597968239298927856015865961
|
13072749972500134153775034750612356698809225449206548636097358885822775243072709648263106211563883184718291541063941547727695438146310215117440672483196755
|
[
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] |
[
[
11.734185060000001,
8.163275729999999,
11.13867727
],
[
11.00332888,
6.12831317,
9.200944340000001
],
[
10.198475610000001,
5.70467878,
8.12932741
],
[
10.44703142,
6.12015436,
10.5624672
],
[
8.97122793,
5.19677012,
8.32785579
],
[
7.91234264,
5.31699888,
7.32334891
],
[
10.55477368,
6.58572503,
6.98056448
],
[
9.46715261,
6.693241530000001,
6.01890202
],
[
8.12953889,
6.25252418,
6.35931019
],
[
5.22955462,
8.52486352,
6.83589992
],
[
5.7588015100000005,
7.2476519900000005,
6.47607503
],
[
7.08372881,
7.143940939999999,
5.81997363
],
[
6.00559391,
9.69427431,
6.39541938
],
[
4.96091025,
7.16999327,
8.69159255
],
[
5.73092933,
10.74905665,
8.742299469999999
],
[
4.76996013,
8.44924429,
8.102571450000001
],
[
6.23558606,
10.79279697,
7.45739136
],
[
8.26777592,
11.76355103,
8.50219708
],
[
7.6591137,
11.6837056,
9.74449197
],
[
6.4086719,
11.25824354,
9.864464539999998
],
[
7.590568,
11.35392702,
7.38263964
],
[
9.64657401,
10.18544613,
6.40056681
],
[
10.42921576,
10.69063972,
7.51667971
],
[
9.69642821,
11.44093421,
8.571068669999999
],
[
8.24103815,
10.54141236,
6.309489480000001
],
[
7.85703943,
8.30830902,
5.413189979999999
],
[
9.316362269999999,
8.0097863,
5.45983373
],
[
4.86127818,
9.64247922,
8.967352779999999
],
[
10.26822508,
9.01383537,
6.04758
],
[
5.61086241,
6.32140189,
7.60333075
],
[
5.34123017,
6.98385381,
10.00202701
],
[
11.98655108,
8.321295150000001,
9.72529948
],
[
11.04946688,
7.04614504,
11.33119666
],
[
11.882083020000001,
7.1901933499999995,
8.82901936
],
[
11.57009494,
7.42738415,
7.34398725
],
[
11.73634066,
9.665184420000001,
9.27477449
],
[
11.469809049999999,
9.8986869,
7.8967228700000005
],
[
11.42423273,
8.80415686,
6.82806224
],
[
8.69517972,
8.185325070000001,
12.277615729999999
],
[
9.53809922,
9.34368246,
12.02373722
],
[
10.86458168,
9.413677750000002,
11.50917102
],
[
11.07879715,
10.36557592,
10.329643359999999
],
[
8.48871982,
10.38216809,
11.791907199999999
],
[
6.64708126,
5.37620563,
8.05058409
],
[
8.718093170000001,
11.31667067,
10.62763041
],
[
7.03915464,
6.6548285,
11.570679909999999
],
[
6.25462759,
7.775055399999999,
12.07372946
],
[
8.46732175,
6.769018859999999,
11.6997128
],
[
7.21516363,
8.70488417,
12.44568011
],
[
7.119805530000001,
10.00568303,
11.919283270000001
],
[
5.32208239,
8.06641653,
10.901588299999998
],
[
5.0910098900000005,
9.345363760000001,
10.61982673
],
[
6.09479546,
10.2224825,
10.97352465
],
[
8.38396072,
5.1635915599999995,
9.59773726
],
[
6.93474795,
5.17491101,
9.5031734
],
[
9.068838529999999,
5.88295421,
10.71203099
],
[
6.41976797,
6.102996940000001,
10.41078215
],
[
10.028261239999999,
11.244504480000002,
9.95151712
],
[
7.38754023,
9.54958901,
5.70024773
]
] |
[
true,
true,
true
] |
C59
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 59
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_validation__3658",
"BB_training__2452",
"RR_validation__1605",
"CA-9_validation__1590"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4989380558158158884665543
|
4989380558158158884665543910207218954778862177524397204503543751076755945452077224536670911639771997819004156232355395596965059733488063205998630236176463
| 2025-04-16T18:29:58
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -486.221548
|
[
[
0.0739709,
1.57153717,
0.42486877
],
[
-0.78280712,
4.79324993,
-0.24659362
],
[
-0.28530046,
-1.69856979,
3.49600886
],
[
0.9288007,
2.9414729,
-2.99873645
],
[
-0.92585584,
-0.59590497,
0.45278347
],
[
1.86572971,
-0.98659948,
1.36715699
],
[
-1.1081186,
-1.00678228,
1.19732188
],
[
0.11464627,
0.59754303,
2.91809795
],
[
-0.37742897,
-0.1034342,
-2.47519804
],
[
0.97535441,
-1.23792249,
0.1498691
],
[
-1.70738444,
0.50712544,
-0.27397805
],
[
1.56493044,
-4.95249383,
0.55493409
],
[
-0.09552256,
-2.689752,
-3.66632552
],
[
-1.60137316,
0.66415212,
0.31634956
],
[
1.39305501,
1.54834736,
1.58584674
],
[
2.23691601,
-0.59491275,
0.95087743
],
[
-1.91668783,
2.34059065,
-2.08076782
],
[
0.29185047,
-3.26921276,
-0.1222724
],
[
-1.85393957,
-0.42304615,
5.04088924
],
[
-0.37229907,
0.51428226,
1.73799586
],
[
-0.26686932,
-0.70138153,
2.8570204
],
[
-4.83972557,
1.59976014,
2.11961604
],
[
2.47813499,
4.27190002,
-0.86117735
],
[
0.28390485,
-2.32986212,
-0.7830772
],
[
2.51291251,
1.1769863,
-4.41337599
],
[
1.23492336,
-0.21810617,
-3.56153285
],
[
-1.37280912,
-5.60539017,
2.96428781
],
[
0.15497265,
-1.09276367,
-3.54458966
],
[
0.40723917,
0.93641696,
-0.30043948
],
[
-0.1276031,
-0.43230175,
-3.12736704
],
[
-2.01366967,
1.98214314,
-1.61209139
],
[
0.339422,
4.61402593,
0.12781292
],
[
1.97044375,
-1.20095763,
1.82510796
],
[
-1.55697768,
0.64804247,
-1.09251897
],
[
-0.00246804,
-2.15317371,
1.04851968
],
[
-0.2818521,
-1.38092486,
-1.54154563
],
[
-1.488638,
1.5048329,
-1.10317778
],
[
0.55949648,
-0.28409008,
2.04148981
],
[
0.17938672,
0.24054734,
1.62614545
],
[
0.25883156,
0.53359154,
2.34387622
],
[
-0.43529073,
0.56787362,
1.42267795
],
[
2.45252944,
-2.09480353,
1.43571486
],
[
0.52526347,
-0.19371169,
1.19833354
],
[
-0.63573799,
-1.61254025,
-1.31388662
],
[
-0.46326103,
-1.27907133,
-2.79287662
],
[
-0.94698034,
1.29582879,
-3.25528412
],
[
2.46591221,
1.95533062,
3.60114858
],
[
-0.9644321,
-1.42596806,
1.21615441
],
[
2.01442195,
2.31261854,
0.83516726
],
[
0.72758206,
-1.6407788,
-4.16078403
],
[
0.75309909,
1.79177773,
-4.28886937
],
[
-1.7696983,
-1.85747732,
0.13707978
],
[
-0.02040856,
2.30032379,
0.77280019
],
[
-1.20333103,
-1.29111643,
1.65480852
],
[
0.65274044,
1.14280045,
0.195581
]
] |
[
[
2.2387114877835027e-22,
-1.1938913896163282e-21,
4.856379980568201e-23
],
[
-1.1938912967582256e-21,
1.1334487231938305e-22,
8.9461771730792e-21
],
[
4.8563805689396915e-23,
8.946175763466324e-21,
-2.4921193476584955e-21
]
] | null | null | null | null | null | null | 6.487835
| 3.067848
| null |
CO_1196068176224848961812023
|
11960681762248489618120235408324022010569452293926536056156284290679831263697822660299965923004741158453699982141604498286805116781451488218131712180487555
|
11321806508558917883112212815081522699428229478321229458202647725026108749404145063135032188431886121910338240081271807395770772189343958037578668945493264
|
[
[
16.78857811,
-0.22609291,
-0.23294076
],
[
-0.23215881,
17.71833972,
-0.00339559
],
[
-0.08818828,
-0.00048161,
6.46264365
]
] |
[
[
12.059651032096626,
10.43174651014733,
0.6574460350620444
],
[
5.125811897267115,
8.143427055923365,
5.745313152979741
],
[
5.181792168619937,
10.173877712795065,
2.483857973844408
],
[
5.131333567020619,
8.995221307187142,
3.528682449661566
],
[
5.885620813772162,
7.136983606966907,
5.19384217249348
],
[
6.375781145121003,
6.19650931864403,
6.086517153699517
],
[
5.157717696960459,
9.909031746744251,
1.0902372253357735
],
[
5.757269982150944,
7.817405169619168,
2.9309787353378023
],
[
6.493721679884621,
7.073913075681111,
3.942183718129297
],
[
7.578105792785721,
5.720898919132428,
5.449682179180161
],
[
8.724340787230659,
5.576971524912944,
6.316550765391378
],
[
5.649970035840778,
7.625520623539347,
1.5483354973524692
],
[
5.059192134890368,
9.343927120457472,
4.9227397762923895
],
[
7.71343123804454,
6.10720881269864,
4.004957335518764
],
[
10.78783290736884,
6.883265284399054,
0.4531529280212986
],
[
6.261228692610314,
6.337575420287141,
1.045225450593208
],
[
7.316571162409432,
5.470290749287687,
1.8884813839358956
],
[
9.079199773320992,
6.280784229357414,
3.520082436896877
],
[
10.095679172767891,
6.5078355891455395,
4.45769250006016
],
[
11.568675669041317,
8.031643723655371,
0.051296663251336014
],
[
8.574938302196593,
5.505508679574792,
1.2406176347889242
],
[
9.654608568011152,
5.85119865427688,
2.223382162117061
],
[
11.09151669178041,
7.361722445119457,
4.149369327200291
],
[
11.597572200966496,
8.335920620258076,
5.182835636743032
],
[
10.619572519993623,
6.751364302842854,
1.9095946658532679
],
[
9.876846987366017,
6.272167720340734,
5.972889754950449
],
[
11.23336223429397,
7.743787585773275,
2.7494049930773974
],
[
5.629934797396674,
11.435528141904054,
3.0723970036204724
],
[
5.124687788880283,
8.50547618293431,
0.6507255093010774
],
[
12.045079792735818,
9.614264564147293,
4.864584745993312
],
[
12.045752763723069,
10.70701782269779,
5.7833352441779855
],
[
12.040347156725776,
9.798234029294509,
3.4395270401756473
],
[
11.329332917617752,
11.953378345869515,
5.355509529658895
],
[
10.682513874340044,
12.729485408646559,
-0.12309859961412488
],
[
11.924513939284411,
9.111049081371076,
0.9963354430046952
],
[
11.81794000226286,
11.216845761721428,
3.0591673531211354
],
[
11.232641240848785,
12.14337466353642,
3.998881885578914
],
[
9.306010291112589,
13.282843111708187,
5.7907352601674456
],
[
8.290297118855179,
13.261439181304889,
0.2844428843208442
],
[
11.694909493122422,
11.46181982289284,
1.6276547737623461
],
[
6.3388334623517775,
12.206094166722588,
2.0720262119843067
],
[
10.125367216296171,
13.070568346400757,
3.5523323104947373
],
[
6.908820809379828,
12.854979992052572,
6.249796194713353
],
[
6.1153991165388195,
12.154400284270451,
0.7019413772591835
],
[
10.89362700033855,
12.600870949045602,
1.3014228570055417
],
[
9.893417049597959,
13.06663440638053,
2.2344007082497894
],
[
7.693195401596575,
13.035779451689274,
3.9247320071200416
],
[
6.729210935376413,
12.711037724880772,
4.858715441104905
],
[
5.346692566105979,
10.947506222665663,
0.18836449528718283
],
[
8.527470871003324,
13.295028294826206,
1.7843054734337966
],
[
7.469706237586391,
12.831226907625066,
2.630675489161875
],
[
5.839291248239919,
11.697503571609126,
4.4172945512533595
],
[
5.301592212508236,
10.655350796663056,
5.288653152666706
],
[
9.058044254983232,
13.377875663093333,
4.39890765643393
],
[
11.850325674248685,
8.863867755054303,
2.3793240525004133
]
] |
[
true,
true,
true
] |
C55
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 55
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__6350",
"BB_training__19372",
"RR_validation__314",
"CA-9_training__17912"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4986329929586323451127092
|
4986329929586323451127092385025270060120479197556781184056877242854185325472691864874944415478280354324374772815412157353368187141712359024359518845775425
| 2025-04-17T18:37:27
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -629.012141
|
[
[
-2.80566175,
0.41674555,
-5.75241196
],
[
1.45937641,
1.0108068,
-2.22898251
],
[
0.37825281,
1.5142592,
-0.87426273
],
[
4.65685028,
1.56742901,
-0.89178098
],
[
1.44186246,
-2.30242254,
0.98637444
],
[
-0.05683378,
1.6878703,
-3.28642512
],
[
3.90952426,
0.83330001,
-1.37608094
],
[
-1.99376461,
1.11986098,
-1.01555765
],
[
0.23993538,
2.16488422,
-3.96277083
],
[
-0.83259487,
1.48580426,
-0.70774679
],
[
0.50957747,
0.93498547,
-0.58215888
],
[
0.95510507,
-1.62811238,
1.02305228
],
[
-3.2447183,
-1.80601234,
-1.91688473
],
[
-1.21834822,
-2.08418563,
2.36573003
],
[
-0.59039581,
1.77694774,
-0.13673468
],
[
1.4865889,
-0.49029904,
3.10398272
],
[
0.06299225,
1.8980501,
-1.50655856
],
[
-0.6434999,
-1.58216751,
-0.44555945
],
[
-4.8214545,
2.28383585,
0.17450311
],
[
3.03421852,
-1.94846105,
0.55317854
],
[
2.32430371,
1.16582436,
2.28310151
],
[
0.012094,
-0.19316246,
-0.33715815
],
[
0.706332,
-2.18318187,
-1.67392476
],
[
0.19351047,
-0.31772135,
-2.86105964
],
[
-0.40022024,
-0.33433345,
-1.57614302
],
[
0.31201312,
-0.13021105,
2.49131673
],
[
-0.6064091,
0.64970347,
-0.24432125
],
[
-0.13223468,
-2.84646166,
0.8405395
],
[
0.27833706,
3.23484601,
-1.54630714
],
[
0.29267206,
1.66172458,
-0.95878942
],
[
-1.71609043,
2.44507299,
-1.10960311
],
[
-1.5970829,
0.4590348,
0.12401718
],
[
-0.75163838,
2.01485196,
1.22009505
],
[
-2.44938884,
2.06518881,
3.43109532
],
[
4.20877571,
0.27398737,
1.15117521
],
[
1.60561665,
0.9377685,
3.01877151
],
[
1.27819375,
-0.03487669,
1.58430799
],
[
-0.46994367,
-0.62929977,
0.00120769
],
[
-2.04831694,
-1.43550012,
1.17008648
],
[
-0.6749202,
0.90848995,
4.03462472
],
[
-0.36270819,
-1.72460058,
-0.14811667
],
[
1.54464186,
-1.83185627,
-1.05478106
],
[
0.94392878,
-0.43254447,
4.34416147
],
[
-1.4295211,
-1.0209118,
-1.53094251
],
[
-0.09853277,
1.51407813,
0.90156372
],
[
1.77384197,
-3.10604472,
5.12154587
],
[
0.99603836,
0.11801247,
-2.35846519
],
[
-0.22095378,
0.71650943,
-0.81997192
],
[
3.49223483,
-3.75282089,
0.90107061
],
[
0.9709134,
1.08475065,
0.22326785
],
[
-1.83200596,
0.55145811,
-0.91081452
],
[
0.24487519,
-0.741127,
-1.29298014
],
[
0.31769915,
0.30607267,
1.38650862
],
[
-2.24495311,
-0.55297705,
-2.35448936
],
[
-1.56668541,
-0.25577949,
-2.14891225
],
[
-1.61665334,
-2.02045906,
-0.31519452
],
[
-0.21331634,
-2.92531662,
-0.01493697
],
[
-2.52713925,
2.31288236,
2.024461
],
[
-0.7494375,
0.35459114,
0.85158131
],
[
-0.80756059,
-1.06112494,
1.03851811
],
[
1.89297572,
0.07864468,
-1.30714989
],
[
2.053016,
1.20134832,
-1.59243358
],
[
1.32747266,
-3.43001265,
2.56218903
],
[
0.77089869,
0.55656813,
0.79947967
],
[
0.01486254,
0.95729377,
-1.16294375
],
[
-1.36267515,
-1.52229236,
1.2900386
],
[
0.92289997,
0.3392675,
-2.48519533
],
[
-0.33585797,
-0.29941556,
-0.68150514
],
[
-4.21831907,
0.66904591,
1.06794837
],
[
-1.86746411,
-0.14817481,
0.06512619
],
[
1.89481904,
-0.50006106,
3.0357632
]
] |
[
[
-5.2573748645479937e-20,
4.902812317917022e-22,
5.260643040678939e-22
],
[
4.9028138753202e-22,
-4.6342657972997964e-20,
2.743429286145472e-21
],
[
5.2601903146565335e-22,
2.7433080083407655e-21,
-2.5419759422452134e-19
]
] | null | null | null | null | null | null | 6.413709
| 2.806428
| null |
CO_2322623580540416018803259
|
2322623580540416018803259686382366553952675634402386968205167571239750312594929491460064628913822148871544436473013811387930078390178842874035208729776594
|
6925230396226962248917191001814849453178045231509703739448511343652148109073074580365182164109893657233927862067224274761863036238308590896066687701838649
|
[
[
3.76983526,
-6.52954602,
-2e-8
],
[
3.76983527,
6.52954602,
2e-8
],
[
0,
2e-8,
8.37432626
]
] |
[
[
6.554271141613073,
0.4407752605190272,
8.129943741416584
],
[
2.554454283895257,
-3.083083095136283,
3.3183019830757865
],
[
2.642066499404092,
-3.207670284016403,
7.438835120779537
],
[
5.042851257970501,
1.1397113711170697,
3.296693219501953
],
[
5.1490809936027695,
1.244270046138612,
7.431901945961914
],
[
2.6141354916809725,
1.1567918800633665,
3.3400302742065078
],
[
2.5754996941039403,
1.1676508514697626,
7.484415084635599
],
[
3.976405875677229,
-0.992126236703283,
7.4933637993183755
],
[
1.3913527789830975,
-1.0584862740310894,
7.516516550155924
],
[
3.915641826964137,
3.327113411372519,
7.459343447090006
],
[
5.115887477656989,
-3.120597034692539,
3.3227438930957107
],
[
5.119753406029849,
-3.1115154056655765,
7.486897054345451
],
[
3.9802435647296353,
-5.2328879995063,
3.301894577766029
],
[
3.969117461362223,
-5.308702874959331,
7.431480362306228
],
[
6.495011592045606,
-0.999414330001983,
3.3407208145454477
],
[
3.863517935851413,
3.414957799780906,
3.217453676533661
],
[
6.443651733367088,
-1.0146734773053052,
7.516434984352349
],
[
3.8593193538862955,
-0.9408093039379495,
3.297997681930838
],
[
6.597145930440283,
0.412219851530296,
5.3826176333145535
],
[
2.5476222879549475,
-1.6286331132541783,
5.362560529467881
],
[
2.5879475748306264,
-1.7357582266559426,
1.09459360880028
],
[
5.172387737325413,
2.6615066335679884,
5.335406370994217
],
[
5.183233477984019,
2.6587727028298334,
1.22378761946099
],
[
2.665990029299414,
2.6822694802252647,
5.476303991666001
],
[
2.6666559706763495,
2.652721511362181,
1.2283609227563037
],
[
6.488427915144825,
0.4427891518682777,
1.2086894561160155
],
[
1.4138844823792316,
0.49668377345312714,
5.361354465509762
],
[
3.940305749173885,
4.866259561280106,
5.35828486960317
],
[
3.9109985973524046,
4.747240684228722,
1.221036994654608
],
[
5.157169625261321,
-1.7367789149379544,
5.429075792781509
],
[
5.232770731020093,
-1.7489187874569738,
1.2554306676797415
],
[
3.922891930952348,
-3.8489679536107397,
5.377912253823566
],
[
3.9456874084796487,
-3.91616188939723,
1.1567599943965003
],
[
1.4656011559169944,
0.4484919916954932,
1.0532650592485995
],
[
3.8433308050170663,
0.4434327690816954,
1.151001234810725
],
[
3.8632076750414153,
-0.9829370799304692,
5.846949232152458
],
[
2.613215610894787,
-3.1307333653132012,
5.847547068725459
],
[
2.6910876664910566,
-1.7405076061647866,
7.953050831307031
],
[
5.139815945963468,
2.673958147571499,
3.752939415308591
],
[
5.177545776705952,
2.6321962911431966,
7.895213979102247
],
[
2.6186528110848877,
2.727240679857745,
3.863029313404907
],
[
2.5834347084155858,
2.6791167603306274,
8.032843519031186
],
[
1.3647709555336371,
0.6036162512036595,
3.7490196380746155
],
[
2.725459177258518,
-1.6876560991513863,
3.9010728591621064
],
[
1.4066045911346698,
0.414838989088228,
7.919364356838646
],
[
3.873399127533645,
4.8154606786510055,
7.859945594488859
],
[
5.131970123766884,
-1.69393523705879,
3.9105900297075755
],
[
5.197204748011403,
-1.7201682659633184,
8.051678956436906
],
[
3.80426037994173,
-3.7123457605704835,
3.8190495932310236
],
[
3.8895807617426756,
-3.911218680286092,
7.98045279258654
],
[
6.5137771922401715,
0.4597956219764548,
3.853823325858842
],
[
3.824990672868752,
4.78016455520825,
3.891752756305237
],
[
3.872127142957583,
-1.007977964178113,
1.6742386818217903
],
[
3.954060065180862,
0.4861345799727122,
8.026465792920991
],
[
6.506685377013225,
-1.0112174675034755,
1.8172470513538876
],
[
2.6761323142709705,
-3.10120291564605,
1.7158889732671903
],
[
5.203253677157461,
1.2484887820930466,
5.870471716532503
],
[
5.217356894661653,
1.104000692396035,
1.6726968073397899
],
[
2.671275261809941,
1.2009800664918469,
5.89495841385775
],
[
2.678040872072706,
1.2110714045064794,
1.6810738137121506
],
[
1.343724567239831,
-0.9412136071155515,
5.940916961040878
],
[
3.8084816561651267,
0.4475148517939225,
3.842050697964918
],
[
1.3569336930310119,
-0.9331856716843625,
1.4148111825317025
],
[
3.9121875646192388,
3.3402616179401825,
1.6913125227491241
],
[
5.163284900144011,
-3.1612414281788395,
5.972772053901347
],
[
5.211604386687113,
-3.1383991274937473,
1.7200066293753002
],
[
3.9336082143473123,
-5.315157791817842,
5.945238267480172
],
[
3.9667495901321606,
-5.311004618858008,
1.7238881229421195
],
[
6.532065114379119,
-0.9921133119777915,
5.9124464289258
],
[
3.9686621850098733,
3.3789942420405867,
5.905427333273159
],
[
3.873292890261047,
0.4865927517502512,
5.318759711106302
]
] |
[
true,
true,
true
] |
C71
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 71
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__1942",
"CA-9_training__36508"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4986719619182734719489638
|
4986719619182734719489638930452963515857487417320758112121804140612129038237658516083076631603096965359876537672851055287759697353854401901196666677018506
| 2025-04-16T21:13:40
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -399.510291
|
[
[
0.89246317,
-1.68327731,
1.36281424
],
[
-3.71973295,
0.39762305,
-3.2112767
],
[
3.69159513,
0.98703284,
-0.68351729
],
[
0.33744583,
-2.09970699,
-0.42296692
],
[
1.69258243,
-0.6253655,
-1.17926805
],
[
1.37100312,
0.16977442,
1.61603978
],
[
-0.01014294,
1.02309043,
1.58342032
],
[
-1.26609637,
-1.77485566,
0.1449219
],
[
-0.97492137,
-1.78190215,
0.66137677
],
[
-5.26439072,
-3.67145837,
0.91826161
],
[
0.88382177,
1.31266653,
2.38290097
],
[
0.67103383,
0.94643541,
1.30702935
],
[
-0.62128911,
-0.84343626,
-1.40526823
],
[
-0.08173571,
-2.52071202,
-4.5869002
],
[
0.25497782,
0.05334859,
0.56249039
],
[
-1.57260484,
0.02908217,
2.49685863
],
[
-0.97459212,
1.1988043,
-0.60581746
],
[
1.5503671,
0.6264306,
-0.08687213
],
[
-2.6805461,
2.16086771,
-2.01447079
],
[
0.09456141,
1.78549392,
-0.59682313
],
[
0.7752774,
1.7221093,
-1.34620477
],
[
0.17090234,
0.45122163,
0.5311793
],
[
-1.72145316,
-1.065866,
-0.09615141
],
[
2.91194134,
-2.15669315,
1.66177774
],
[
1.74164436,
-1.37696533,
1.57052628
],
[
-0.16692529,
1.01587422,
-0.47513471
],
[
4.5662099,
-0.01130987,
3.53139717
],
[
3.39456247,
0.49814917,
1.3563853
],
[
0.5627575,
-0.51402306,
-0.26994262
],
[
-0.37386905,
2.14461509,
-2.92787574
],
[
7.44179518,
1.35355826,
1.80047475
],
[
0.84840871,
-0.45705522,
-0.16582287
],
[
-2.60894368,
-1.31662793,
-6.55982943
],
[
-1.03903459,
-0.4389875,
0.50255856
],
[
0.14326452,
0.66547046,
-0.54674377
],
[
2.17810506,
1.83264388,
-0.18896305
],
[
-0.1434015,
-1.41635471,
-1.71718861
],
[
-0.30681781,
-0.63512582,
0.71826459
],
[
-0.48421442,
-1.26493841,
3.32147951
],
[
-1.27831642,
-0.3420207,
1.6372105
],
[
0.33134784,
2.22966172,
2.92696692
],
[
1.1502906,
0.10383491,
0.04494046
],
[
-2.81732565,
-2.42862088,
-3.67942719
],
[
-0.53335759,
0.15336885,
5.84256229
],
[
-2.3902432,
2.61390801,
-2.52004643
],
[
-1.64023165,
2.19449355,
-1.47651989
],
[
2.102615,
-0.91969969,
-0.01768113
],
[
-6.39290002,
1.35197822,
-3.47260657
],
[
3.11599124,
1.00406771,
-1.04788724
],
[
-3.81244451,
-0.68060528,
2.81966232
]
] |
[
[
-1.872162826408052e-22,
3.610169382708878e-27,
7.873223502161874e-23
],
[
3.6076540042132904e-27,
-8.786013853814975e-24,
-6.645866685472735e-21
],
[
7.873142142130093e-23,
-6.645885914254501e-21,
4.878504517281862e-21
]
] | null | null | null | null | null | null | 7.775226
| 3.052975
| null |
CO_9085467736560292246628486
|
9085467736560292246628486523474023966322939366091676603413110687266810917372831428234022089933210832979021942895313218095862002605870108025873876003775357
|
9443067336123068566436310316706077956494689697060503516501954680007472562855678823132437972513768052140963025049103320889315394569323923920444636253076663
|
[
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] |
[
[
9.871964408139341,
8.202443084982972,
9.914437159584336
],
[
6.802885085144415,
9.604900285227489,
8.388080128820151
],
[
2.087705630321864,
2.5788316177516237,
9.304534371319486
],
[
6.243900983881225,
6.106229576782111,
5.037120778760837
],
[
0.222135358386473,
9.0580648716987,
3.136459182155786
],
[
3.6411715186398306,
8.96428349634228,
4.111518954043992
],
[
2.250627725211831,
7.699764654624725,
2.46752036536187
],
[
6.602706681512383,
3.6221713107069315,
1.7242733407475135
],
[
0.6727358811527445,
9.09519419867999,
0.8541293763754606
],
[
0.7318288566555645,
1.4834322002731528,
9.89687451306435
],
[
9.710082644543604,
1.070303585493443,
6.758575643935363
],
[
8.197227441535816,
4.746683819494446,
0.09372073182472
],
[
7.483112090927201,
4.209223276543331,
1.1043769580304896
],
[
8.82450035558657,
9.5131618076243,
5.190915572548507
],
[
5.720916861193489,
9.834121145939713,
7.491226135524544
],
[
4.476018549794877,
3.154092662718564,
2.8922367901379786
],
[
4.609709962870345,
4.273110288073578,
3.8415901985383196
],
[
4.183034861917979,
1.9767863129813052,
9.890538113210907
],
[
9.089259324945003,
9.346251526339026,
9.584372199979441
],
[
1.1297845996735691,
8.656014841081653,
2.198122615409721
],
[
1.6337500316386795,
2.0796674151158885,
5.995967447500079
],
[
3.211696924439063,
7.790673604643549,
3.510045516778539
],
[
4.482692035770162,
2.194954365529513,
1.1428803055908174
],
[
7.915795996773463,
9.738569618862256,
8.882070349215844
],
[
0.9494188474666736,
2.4965828038363624,
4.596059173819443
],
[
1.1411489177747225,
2.4538038375237208,
3.240020051324455
],
[
1.0490545715390511,
6.400405754270833,
0.73873412680473
],
[
5.019317156625594,
6.54182387261514,
4.786835132549666
],
[
4.633367334279716,
0.715086346464623,
7.280671593646466
],
[
1.6654161456974337,
2.052040140286994,
0.6933704672324116
],
[
3.3294813493262447,
2.4124072839757242,
2.161595028117777
],
[
9.835437320382255,
2.8758960058794387,
3.7667035293528937
],
[
0.8028475275323965,
1.7386794265029561,
7.2869602379675324
],
[
4.474869419808684,
9.418876101875748,
4.977891130521004
],
[
8.989761872121182,
5.67212709184752,
9.853565640174873
],
[
5.445756277311276,
2.8226718656034433,
1.9892962643246492
],
[
3.462879135812474,
2.3623229200930593,
8.830838553765501
],
[
5.675866809604709,
4.986905336931564,
4.43413245208653
],
[
2.994049487119341,
2.138178232695778,
6.176215109666662
],
[
9.35905600343435,
9.271190919116219,
4.011367110556845
],
[
8.909135747237023,
0.4098925280658531,
6.045924030366196
],
[
4.847818447860238,
9.762855604936306,
6.265389175125389
],
[
1.960147206505866,
6.689869719541785,
1.6289619900295422
],
[
1.0607160129734456,
2.0790824597977564,
8.522911580347406
],
[
3.7175398082126017,
1.715178109783068,
7.5111357966190075
],
[
9.943405785412589,
6.68169293336634,
0.0350886271814295
],
[
3.6008277847575005,
5.312083147211593,
3.7332775539911673
],
[
3.9700632706784003,
6.625971118802844,
4.062929697989824
],
[
9.884076130294286,
0.2769014628605995,
0.3658836070270745
],
[
2.0433421394412323,
2.3550740698689054,
1.9886093039886152
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_validation__1941",
"BB_training__18488",
"RR_validation__2533",
"CA-9_training__34021"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1009045596264362769564106
|
10090455962643627695641065016934409745717217980356514829700653780279392158740447918869817281863054037687365808991903877172459127683572267812359799479178324
| 2025-04-16T15:42:51
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -643.092455
|
[
[
-0.80721741,
-0.71076558,
-0.11126745
],
[
1.31935587,
0.86487772,
-0.09663198
],
[
-2.43686507,
0.93535454,
0.18678583
],
[
-3.62405411,
1.00230446,
-1.42925378
],
[
-4.13916423,
-3.87308804,
-1.73335443
],
[
-0.61338673,
-0.5762647,
-2.57185108
],
[
-1.33455935,
1.49934636,
-0.02435917
],
[
1.6269048,
3.22636974,
-1.51497622
],
[
-1.52622661,
0.45818846,
0.63272133
],
[
-5.98959947,
0.17773342,
-0.68502687
],
[
-1.06004594,
1.04684524,
1.60921747
],
[
-1.03215165,
-1.95217363,
0.90091811
],
[
-3.15114094,
1.42314734,
1.40506335
],
[
1.53223906,
-0.51859822,
0.2400007
],
[
4.744103,
0.43634023,
0.17907237
],
[
-0.00866884,
-2.37667925,
-2.17434342
],
[
-4.14331627,
0.12394678,
-3.10428953
],
[
-1.00445018,
0.07861845,
1.70697619
],
[
-1.53687423,
0.69170048,
1.45966039
],
[
-4.42271558,
-3.28792487,
0.12867086
],
[
2.64061383,
1.24057733,
-1.01075465
],
[
0.93335492,
1.14054463,
-0.77662541
],
[
0.56922638,
3.95724162,
0.07471395
],
[
1.63499959,
-2.80784341,
-3.30426992
],
[
-0.9306743,
2.18996313,
0.83348492
],
[
-0.6868664,
1.70576191,
-0.71138539
],
[
3.85268432,
0.12969066,
-2.53168123
],
[
-1.69356422,
0.63141479,
1.49153867
],
[
-0.40385911,
-1.17263218,
1.15776607
],
[
0.47971622,
2.66778287,
3.47616005
],
[
-3.19969581,
-0.72678396,
3.37863445
],
[
1.12478512,
-0.07815647,
-2.95890109
],
[
-1.32190955,
0.21765112,
0.22659205
],
[
-0.20440399,
1.9335341,
-2.56241923
],
[
0.70348622,
3.11800739,
-0.04389167
],
[
0.15396646,
-0.54390942,
-1.33822459
],
[
-1.07542644,
0.16915651,
-2.8615769
],
[
-2.97884916,
-2.12558964,
0.66834941
],
[
7.21698627,
0.54862063,
-0.30470625
],
[
3.369806,
0.05007904,
1.51294555
],
[
0.50283902,
-1.26179672,
4.84265811
],
[
2.04053639,
-3.80845211,
-1.66631719
],
[
-2.27079807,
0.11230282,
2.18858603
],
[
0.37818425,
-1.43144987,
-0.32682145
],
[
0.75954044,
3.01698345,
1.288625
],
[
2.82111506,
-0.57276612,
0.89018922
],
[
0.58899951,
1.26710378,
0.32451777
],
[
-0.57209502,
-0.79092019,
1.19532329
],
[
0.7289185,
-0.67140145,
1.28720654
],
[
2.47456831,
-1.9818998,
-0.21203463
],
[
3.32951986,
1.25783539,
3.13709384
],
[
4.95578005,
-0.50893444,
-2.83234529
],
[
3.49100337,
-0.87755599,
0.84542081
],
[
-0.62276461,
0.16148622,
-1.45001343
],
[
3.67400763,
0.92888704,
-1.00176316
],
[
0.04269304,
2.08341803,
1.64549436
],
[
-1.29870486,
0.18635284,
1.83123315
],
[
1.95117288,
-4.78557207,
1.03586597
],
[
0.36169506,
-2.16936055,
0.35079339
],
[
-2.25542262,
0.68798153,
-0.21158357
],
[
-2.00219437,
-0.18437905,
3.49468717
],
[
-2.7133475,
0.23844717,
1.77498384
],
[
2.20473124,
-0.77627012,
-2.42943785
],
[
-2.42861376,
1.45203243,
2.06520493
],
[
2.45073682,
-0.70223146,
-0.74103125
],
[
-0.53741212,
-2.54234587,
-2.37353334
],
[
1.26186268,
-0.87022568,
-4.26353119
],
[
-3.90889467,
1.0162487,
-1.6272456
],
[
0.47737128,
0.32296605,
0.57345833
],
[
-0.87479293,
2.48362604,
-3.1725031
],
[
-0.74028002,
-2.16466378,
1.20965663
],
[
3.15319057,
-0.03050208,
2.90794657
]
] |
[
[
-5.0685711099738236e-20,
4.209308711475251e-21,
-1.249012186915231e-21
],
[
4.2093061993569356e-21,
-8.693251575658424e-20,
2.22757586648324e-22
],
[
-1.249013027661393e-21,
2.2275778806093034e-22,
-1.480420097532594e-19
]
] | null | null | null | null | null | null | 7.24422
| 3.252478
| null |
CO_1494558512900270936131558
|
1494558512900270936131558860910036063613792224239582963853036046249826290517724829812092733097838928944337430388564993184400422978568377422622485695459010
|
12536944902304842264654436376115725245071243907899130357965586766997333097937410889766910898982807498857211581731321644144659258639367253268409365487223883
|
[
[
3.76932627,
-6.52866449,
0
],
[
3.76932627,
6.52866449,
0
],
[
0,
0,
8.36421072
]
] |
[
[
0.7707038521661829,
0.2511781576501536,
1.0786835768520098
],
[
4.507184853834868,
-3.398747784425655,
4.726463165594789
],
[
4.60626608034008,
-3.3370385212329507,
0.5215516140772081
],
[
3.3728021550857856,
-5.5838056761440304,
4.7394869944647935
],
[
3.391414899740732,
-5.424650350213326,
0.5383380831396049
],
[
4.637498001641309,
1.038130252659129,
4.746515524374917
],
[
4.562096587402543,
0.9643346034693772,
0.542672918987352
],
[
5.825405774209858,
-1.2252071750207314,
0.5729035185084337
],
[
3.366567387889104,
-1.1694060920448979,
4.755975697625559
],
[
2.1512573672029083,
-3.3276388112468283,
4.706473120184525
],
[
2.068605013098331,
-3.367623616915833,
0.47990620890232805
],
[
3.319185825877323,
3.215712562389876,
4.6793086730291815
],
[
3.355340713446748,
3.153022432644194,
0.5308424957028769
],
[
2.037043087282164,
0.9987592067388287,
4.6959447535828325
],
[
1.937265967760985,
0.9569656345728692,
0.572679524945352
],
[
3.3302880371662433,
-1.1577087491648093,
0.5809674540635856
],
[
0.8817275481724233,
-1.2238189850902232,
4.80875353270033
],
[
5.891013875706961,
-1.1844768611536143,
4.6709017211924015
],
[
0.8742745347252777,
0.21685161492134197,
6.780254876037226
],
[
4.7738043028305235,
-1.8183057897874186,
6.785129203476414
],
[
4.4965284407639015,
-1.9615551345612023,
2.6800599806918646
],
[
3.316151555923235,
-4.099664942925474,
6.7879838249530415
],
[
3.2825721736075764,
-4.166943548648019,
2.6000998826929154
],
[
4.556994955069149,
2.5362970380947116,
6.891398006231943
],
[
4.569736182500053,
2.3958114075728343,
2.6147376696634517
],
[
0.8045243205900714,
0.19739782690726426,
2.65734679919749
],
[
3.302796606789049,
0.26361075872510575,
6.883509300891375
],
[
2.209284788172101,
-1.9495058966651029,
6.819295582351791
],
[
2.0188967213666045,
-1.9018598337903732,
2.614274710600099
],
[
3.355621754413439,
4.557437530716732,
6.745679989110284
],
[
3.3660627127948133,
4.604524609337828,
2.5522336794371427
],
[
2.0739977881928198,
2.406967197733477,
6.906921563117727
],
[
2.074664468930195,
2.4215662708327903,
2.6226141632563684
],
[
3.326184786281984,
0.1852280698646802,
2.7034125224536756
],
[
0.7724419638958053,
-1.2704512769429461,
0.5201691773294065
],
[
5.923335923858737,
-1.1357444285077465,
7.365230794446265
],
[
5.862494097736786,
-1.195653543040624,
3.1816484821173265
],
[
4.617834594981863,
-1.867420214592594,
1.0816958637007104
],
[
3.1680552544806133,
-4.1474807510769445,
5.260859865358915
],
[
3.2478577717654944,
-4.055034992471835,
1.0278806155703377
],
[
4.577158664404411,
2.5161801336283847,
5.091534365332699
],
[
4.53595585740094,
2.52189558766951,
1.0964005643570065
],
[
3.3875971753214253,
0.301063095438439,
5.198983358220821
],
[
4.6171496707053405,
-1.871529682455825,
5.236944830426184
],
[
3.2608685060247042,
0.19439229092264787,
1.0741672376316385
],
[
2.0043675894060504,
-1.9112324498188622,
1.0373260678101122
],
[
3.3316452584762826,
4.585588022124648,
5.236425162014151
],
[
3.3224332889252413,
4.609799509099169,
1.0315760911506482
],
[
2.0199072400463285,
2.4442851092449613,
5.225535210583033
],
[
1.9991742116712445,
2.473390156687961,
1.0759306641777362
],
[
0.7833009782537856,
0.21030120997859014,
5.190121309678767
],
[
2.0309311624286215,
-1.9076308467663088,
5.352392518025842
],
[
5.7729827760052155,
0.2969720384090708,
1.0304660767459968
],
[
5.873157031742201,
0.2586957189504542,
5.2575539110718355
],
[
0.7314613209826876,
-1.238474400564085,
3.1947061023986403
],
[
4.617497353360486,
-3.3970152074432987,
7.291698257817208
],
[
4.564000737954358,
-3.4138915440033686,
3.10758180699169
],
[
3.3001921908027927,
-5.436394438331162,
7.306839988483623
],
[
3.3190598173001167,
-5.525720996902885,
3.138758733313632
],
[
4.6071632553788655,
1.013273341913128,
7.348298620833125
],
[
4.6368151128009725,
0.9656852535790685,
3.0518765818070257
],
[
3.4837731182175085,
-1.1852537069412779,
7.302663570786913
],
[
3.2390238279460717,
-1.2095227114499552,
3.248458535306506
],
[
2.142726741068432,
-3.385095432964036,
7.2898162267631
],
[
2.0092580640817994,
-3.351969119915066,
3.153727659386573
],
[
3.331783894296493,
3.222610096423561,
7.405892986651009
],
[
3.27359759622502,
3.1776788481037075,
3.2088709768950676
],
[
2.135550245396454,
0.9396369921369319,
7.411555055455806
],
[
2.058425683653357,
0.9527589548953828,
3.1417389015931683
],
[
0.891596812838427,
-1.2950379009790616,
7.389244443423385
],
[
5.866597122461469,
0.2985111710625885,
2.5693866682132898
],
[
5.791986927500039,
0.30433395634793037,
6.758164242746742
]
] |
[
true,
true,
true
] |
C72
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 72
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__16680",
"BB_training__10641",
"RR_validation__3858",
"CA-9_training__20805"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1009265417603506609786271
|
10092654176035066097862714256131867293087675097066430610252922167901122653899150977471714924960707684369202762761353406564871942987204480916790955929730403
| 2025-04-16T18:35:06
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -507.158466
|
[
[
1.13414698,
-0.11729241,
-1.05285376
],
[
-1.94860129,
-1.92257401,
-0.93380329
],
[
1.55835515,
1.26802709,
-0.53088298
],
[
-0.42848859,
0.0020172,
-1.98906862
],
[
1.54925674,
-0.7569399,
-0.499401
],
[
0.53416337,
1.69240722,
-5.17827728
],
[
0.9678857,
-2.02873411,
3.74453522
],
[
-4.31718631,
0.38286642,
0.07976116
],
[
-0.02788369,
1.07895153,
-0.9159755
],
[
0.37886502,
0.80237536,
2.27897898
],
[
2.95416038,
-4.16850819,
1.04600081
],
[
3.00106668,
1.75504794,
0.22877375
],
[
0.08063907,
-0.17760809,
0.54137306
],
[
1.41718289,
0.82341095,
-0.1774653
],
[
-3.47204743,
-0.24193132,
0.49474571
],
[
0.55614131,
0.18914335,
-0.84770139
],
[
-0.57522288,
1.28979952,
-1.23136542
],
[
1.56929823,
1.06269614,
2.90232195
],
[
1.73613993,
0.31450966,
3.28327081
],
[
-2.3394039,
-1.34358773,
2.91631371
],
[
-2.21424881,
-1.98164364,
-3.22099384
],
[
1.83540517,
-1.49931281,
0.88720219
],
[
2.04664764,
-2.02339592,
-0.01103114
],
[
0.83726949,
1.67290465,
-0.54846574
],
[
-1.40393336,
-1.42431869,
-1.35069427
],
[
-6.14380489,
-0.11725228,
2.5136275
],
[
2.77034408,
3.57148222,
-1.88855407
],
[
0.23424567,
1.43480424,
-3.91087982
],
[
1.34728427,
-0.86407217,
2.10346123
],
[
-4.5253103,
3.02500631,
-3.33625673
],
[
-0.06357945,
-1.13537626,
0.02841361
],
[
-0.24090266,
-2.16699174,
2.67622646
],
[
-2.25030145,
2.17378372,
0.10060707
],
[
1.30294573,
0.49602253,
-1.67146804
],
[
-0.63989601,
-1.90926165,
0.58509566
],
[
-3.42854103,
2.59786156,
-2.43203282
],
[
1.61222041,
-0.91877518,
-0.66380784
],
[
-0.93619119,
5.28445439,
-1.5088398
],
[
-0.48080682,
3.85541589,
1.27394216
],
[
-0.09760387,
-0.26737315,
-1.20440191
],
[
-0.80878608,
-0.61720863,
1.10909164
],
[
-1.86920974,
-0.90180562,
0.59612302
],
[
3.66007305,
-0.32578869,
0.12581084
],
[
1.84959762,
-2.81592551,
1.38854723
],
[
1.93161629,
1.40944202,
-1.79770933
],
[
1.56724825,
3.45423736,
4.22827159
],
[
-1.01019256,
-2.01613412,
-3.14713862
],
[
-1.00425912,
-3.72274889,
-1.81157852
],
[
3.77905964,
-0.4917316,
0.55027757
],
[
-2.92350298,
0.73561003,
1.18819142
],
[
-1.31938733,
0.52639774,
2.03780684
],
[
2.78960421,
2.73787154,
3.81134098
],
[
-2.57128513,
-2.1586606,
-1.82984826
],
[
-1.50798666,
1.43322316,
4.48997636
],
[
2.04977928,
1.17658583,
1.32181243
],
[
-0.61632343,
0.33460126,
1.18523695
],
[
-1.27225426,
-4.23165051,
-2.47935944
],
[
0.19222173,
-1.62206605,
-1.11404802
],
[
3.19416697,
-2.61223518,
-2.43321348
]
] |
[
[
4.5709835650441176e-23,
-4.679765851111881e-25,
3.29326062458221e-23
],
[
-4.679596399988006e-25,
8.484823084244054e-23,
-1.8411882317536444e-24
],
[
3.293421697064555e-23,
-1.8411757041073717e-24,
-6.658927008651827e-23
]
] | null | null | null | null | null | null | 6.639157
| 3.273092
| null |
CO_8617839109084677512862726
|
8617839109084677512862726491421815476452520052597977058442165951542660309458317868967963076228394683618252299612413408631459781885367125391774371407333414
|
2098026191731870469086563560430190233389640383699857758027342773386408566675119526212269666901546820738502950360745075742447983285772794527704950540048950
|
[
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] |
[
[
11.348679630000001,
8.23829146,
11.33593694
],
[
11.11042038,
6.14408781,
9.541568920000001
],
[
10.351326010000001,
5.61900133,
8.34468715
],
[
10.54656506,
6.09474361,
10.873709320000001
],
[
9.03783886,
5.1681173000000005,
8.46197695
],
[
8.02818863,
5.36377047,
7.50351474
],
[
10.72882104,
6.45140361,
7.13145104
],
[
9.811907510000001,
6.62477964,
6.14997083
],
[
8.354012840000001,
6.103855950000001,
6.3456444
],
[
5.47700458,
8.73756038,
6.516193159999999
],
[
6.04644916,
7.47420776,
6.31172124
],
[
7.3227245,
7.159995739999999,
5.72856497
],
[
6.34072341,
9.859827959999999,
6.26428308
],
[
4.93064396,
7.27493376,
8.42166842
],
[
5.95333149,
10.74856144,
8.471604899999999
],
[
4.80905758,
8.62757633,
7.89390988
],
[
6.54763075,
10.878175390000001,
7.28242617
],
[
8.42137432,
11.997848600000001,
8.35986764
],
[
7.7151236,
11.91151614,
9.562040660000001
],
[
6.49959504,
11.36269035,
9.588200259999999
],
[
7.83675775,
11.58587196,
7.24336986
],
[
9.82903552,
10.465889690000001,
6.49369774
],
[
10.44542441,
10.942797489999998,
7.74536507
],
[
9.76391396,
11.621107010000001,
8.72434458
],
[
8.54141081,
10.81898088,
6.263424919999999
],
[
8.28840491,
8.37762278,
5.30240098
],
[
9.52564196,
7.98031068,
5.79961647
],
[
5.00570661,
9.64400667,
8.848161529999999
],
[
10.324804480000001,
9.08693333,
6.21534637
],
[
5.90202957,
6.58348562,
7.57749381
],
[
5.1538328799999995,
7.1592406,
9.80208678
],
[
11.95735698,
8.41724026,
9.9609324
],
[
11.29148092,
6.8915755999999995,
11.79364273
],
[
11.802377159999999,
7.294343,
9.14630566
],
[
11.6143745,
7.48659396,
7.6965579
],
[
11.895596150000001,
9.75435928,
9.57626779
],
[
11.37696236,
9.92131458,
8.227776279999999
],
[
11.316322510000001,
8.726783229999999,
7.31087669
],
[
8.36092691,
8.16837369,
12.159606830000001
],
[
9.24488526,
9.40878447,
12.01967966
],
[
10.624213580000001,
9.50399637,
11.54513996
],
[
11.04584503,
10.52721362,
10.5445543
],
[
8.274704439999999,
10.51920067,
11.64014361
],
[
6.737049,
5.66425686,
8.02519051
],
[
8.62561742,
11.4737726,
10.713346450000001
],
[
6.742160050000001,
6.647155550000001,
11.45857749
],
[
5.95708424,
7.8833284,
11.94448288
],
[
8.22195752,
6.90081578,
11.661604579999999
],
[
6.86594266,
8.79878503,
12.23938103
],
[
6.98929109,
10.066735130000001,
11.63820085
],
[
5.127866060000001,
8.20255066,
10.72632544
],
[
4.981865979999999,
9.46294001,
10.18776102
],
[
6.06824282,
10.591181729999999,
10.76678102
],
[
8.39275533,
5.26791682,
9.66309699
],
[
6.90954664,
5.4560293,
9.41451806
],
[
9.077802969999999,
5.93887469,
10.80665945
],
[
6.23603248,
6.34829742,
10.270919919999999
],
[
10.001693470000001,
11.47570397,
10.16033526
],
[
7.6386083000000005,
9.754469100000001,
5.743123939999999
]
] |
[
true,
true,
true
] |
C59
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 59
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__3441",
"CA-9_validation__14"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1009431936022953061400517
|
1009431936022953061400517855495715478451153644758488211695612580586617791832766221420043245552949042433574516638064042339397865946724906505585379717334636
| 2025-04-16T21:29:37
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -510.570026
|
[
[
0.27976599,
0.19617858,
0.87853332
],
[
1.651906,
2.20546328,
1.8360285
],
[
-1.73562682,
-0.98123309,
-2.22566697
],
[
2.27255411,
0.42774324,
-1.86717207
],
[
0.83079307,
-0.99568621,
0.10644172
],
[
-1.1394809,
-0.32569871,
3.0467208
],
[
-2.36183423,
0.02234147,
-0.32386938
],
[
1.83910534,
2.74819791,
-2.05881493
],
[
-1.05563342,
0.54212428,
-0.58226394
],
[
1.25998005,
-2.76054039,
-0.68060518
],
[
0.35829279,
1.62140421,
-3.37765851
],
[
-0.94896008,
0.77946349,
-0.22533586
],
[
-0.51295568,
-1.83643566,
1.37271492
],
[
-2.19534703,
1.13397886,
2.64449091
],
[
-1.69045286,
-1.21872722,
3.32088349
],
[
0.97972677,
-3.66538422,
-1.57684153
],
[
-1.30328306,
0.77440749,
-0.76200742
],
[
2.27573268,
5.2462297,
4.83943839
],
[
0.88893144,
0.00868586,
1.87488497
],
[
2.40977367,
1.8158883,
-1.74656231
],
[
-0.98872372,
-3.87547823,
-3.9531625
],
[
0.27982041,
0.34387781,
2.60612512
],
[
-0.97478769,
-0.42147133,
-0.81375873
],
[
-0.18273904,
-1.43197223,
0.05083572
],
[
-0.70448018,
0.21990248,
-1.19059212
],
[
-4.0593649,
0.01017269,
0.8044635
],
[
2.50457251,
-0.73454591,
1.25201537
],
[
0.59678573,
6.83345391,
2.34074321
],
[
-2.07554372,
0.71084293,
-2.16161393
],
[
0.14420657,
-0.25001844,
0.77419449
],
[
0.72481316,
-0.18104278,
0.36302308
],
[
0.34782159,
-0.82586619,
-1.43202161
],
[
-0.66903063,
-1.35531587,
0.66646251
],
[
2.17282353,
3.35613255,
0.37037902
],
[
-0.30012498,
-1.73979273,
0.43576991
],
[
0.90163105,
-0.85388774,
-0.29530813
],
[
-1.53401309,
-0.27141081,
0.82168216
],
[
2.59845158,
-1.75255417,
0.47917527
],
[
1.31187918,
-0.50193733,
-1.14957663
],
[
-0.35466233,
-0.48113387,
1.94502851
],
[
1.34367011,
-0.76122768,
-0.320376
],
[
-3.00340436,
2.57499901,
0.8513719
],
[
-2.74134266,
1.45198178,
0.09938412
],
[
1.56094164,
0.76092451,
2.43478371
],
[
-0.69001303,
-2.81661364,
-2.43738404
],
[
0.1980113,
-0.59008065,
-1.56610125
],
[
1.50246367,
1.4033511,
-1.2750727
],
[
-1.014689,
-0.35710164,
-0.91196309
],
[
-3.17869735,
1.03158664,
-2.63697289
],
[
2.33916936,
-0.26394675,
1.38973918
],
[
0.88293781,
0.61679351,
-1.28307347
],
[
1.11215369,
-2.62137689,
1.58023785
],
[
0.02494587,
-2.50556229,
-2.46119911
],
[
-3.14418357,
-0.49915106,
2.02171843
],
[
2.4875227,
-1.43278766,
-3.17734602
],
[
-2.24368723,
0.21461629,
1.57158663
],
[
-1.79915866,
1.29021912,
0.06123445
],
[
0.87325999,
1.08568128,
1.12651565
],
[
3.64764491,
-1.11857763,
-1.47424511
]
] |
[
[
4.5999916971164004e-23,
-1.9429372748940532e-23,
-1.101304913336332e-25
],
[
-1.9429431955477833e-23,
6.408404523154648e-24,
-7.611461707579044e-24
],
[
-1.100887561974135e-25,
-7.611946549049476e-24,
9.14660283977799e-23
]
] | null | null | null | null | null | null | 7.491465
| 2.801866
| null |
CO_5722540168212025717518570
|
5722540168212025717518570043876545065209683796887689587727598730826230566544494477581661259134540045448228871803428409084176162063789713457120843506110252
|
3284559445650961235695978980647257991846175211751421453709606315875810914838872514653010039626606865096170985972892922278785831401442765247048042250133199
|
[
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] |
[
[
12.76273487,
11.01346428,
10.14489399
],
[
12.51776011,
8.32713992,
9.371379710000001
],
[
11.830712250000001,
7.337162770000001,
8.746302799999999
],
[
12.31598745,
8.79622908,
10.767758520000001
],
[
10.73030191,
6.83430277,
9.422875939999999
],
[
9.52392989,
6.42547895,
8.7441404
],
[
11.629380399999999,
7.722249150000001,
7.304095050000001
],
[
10.32551967,
7.4308098199999995,
6.76851991
],
[
9.288530549999999,
6.7560244,
7.44681787
],
[
6.12898025,
8.9021588,
8.12228788
],
[
6.959161819999999,
7.586633859999999,
8.088839870000001
],
[
8.01829004,
7.41442896,
7.12584461
],
[
6.41311553,
9.91211197,
7.18983346
],
[
6.63294032,
8.09360242,
10.247828140000001
],
[
6.22014054,
11.507059960000001,
8.98153333
],
[
5.87172945,
9.12099572,
9.51765859
],
[
6.51508884,
11.22996574,
7.69226217
],
[
8.287954580000001,
12.78808646,
7.57252879
],
[
7.9617732000000005,
13.12745644,
9.00856843
],
[
6.89463985,
12.48929072,
9.772733559999999
],
[
7.51402516,
11.941206470000001,
6.9982057200000005
],
[
9.53942267,
11.045874099999999,
5.69743287
],
[
10.380630949999999,
12.09603244,
6.43783149
],
[
9.72904849,
12.97266005,
7.34568691
],
[
8.18603822,
10.95786748,
6.11528386
],
[
8.32749845,
8.52570706,
6.20267457
],
[
9.68179036,
8.54813635,
5.9211203999999995
],
[
5.8468215599999995,
10.36597406,
9.92432732
],
[
10.32793656,
9.80175307,
5.81670691
],
[
7.21223232,
7.14152762,
9.379450120000001
],
[
7.057060229999999,
8.420942179999999,
11.54538221
],
[
12.868513459999999,
10.69339134,
8.776947340000001
],
[
12.88974561,
10.059820380000001,
11.0797058
],
[
12.7362198,
9.32562183,
8.38724699
],
[
12.177414670000001,
9.086066839999999,
7.10530776
],
[
12.223841329999999,
11.74049563,
7.99901935
],
[
11.697474920000001,
11.525844450000001,
6.7126198299999995
],
[
11.55369657,
10.12858589,
6.36568587
],
[
10.2548012,
10.79928774,
12.290735479999999
],
[
10.67524469,
11.84328477,
11.190152249999999
],
[
11.72885182,
12.03024363,
10.29792986
],
[
11.568780499999999,
12.52357462,
8.948657709999999
],
[
9.51348509,
12.60289254,
10.92537929
],
[
8.42993382,
6.573884700000001,
9.71782118
],
[
9.311840949999999,
13.38132594,
9.74481293
],
[
9.05987783,
8.860567620000001,
12.80742226
],
[
8.08499515,
9.95943266,
12.97141089
],
[
10.39873527,
9.303295219999999,
12.38101857
],
[
8.9297991,
11.13636799,
12.759147189999998
],
[
8.33648618,
12.142647290000001,
11.7393942
],
[
6.86347545,
9.76830098,
12.15219432
],
[
6.311524380000001,
10.85517439,
11.26705379
],
[
7.0139992300000005,
12.17750987,
11.241106180000001
],
[
10.49878078,
7.30413908,
10.738970890000001
],
[
9.01848045,
7.07823662,
11.05381599
],
[
11.19284318,
8.34885521,
11.421053220000001
],
[
8.39788678,
7.85330691,
11.98829817
],
[
10.30531874,
13.12050599,
8.64730534
],
[
7.449217249999999,
9.71426886,
6.258811629999999
]
] |
[
true,
true,
true
] |
C59
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 59
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_validation__273",
"BB_training__19657",
"RR_validation__2857",
"CA-9_training__2404"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4438008234777902057510971
|
4438008234777902057510971142756188953142400414307751352926469676801777051061083903712479491903593178626530752548459397053364596350209050412219207318715143
| 2025-04-16T17:50:49
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -569.338033
|
[
[
-0.77842636,
-1.41677967,
-1.86883353
],
[
1.98773269,
-2.25399422,
-1.14276149
],
[
-0.82840535,
1.1216151,
-2.48170508
],
[
-2.92055407,
1.00876356,
-1.61763749
],
[
1.72007568,
-2.72675547,
0.99424203
],
[
3.40410944,
-0.55281064,
-4.76344398
],
[
-1.34969087,
1.42150381,
-2.33362131
],
[
-0.67297543,
-0.63029272,
0.70261455
],
[
1.13410731,
-1.25990202,
2.56517055
],
[
2.47993274,
-1.20209281,
-0.94527178
],
[
-2.1458696,
0.9072809,
1.85505107
],
[
-1.35213004,
-0.35010549,
2.32519323
],
[
-4.94715306,
1.22354419,
4.79053879
],
[
1.44096791,
1.75417896,
-0.43842251
],
[
-0.81704298,
1.23463417,
0.70417047
],
[
3.23741401,
1.93212046,
-0.48987216
],
[
0.17818562,
-1.27915412,
2.28914306
],
[
-4.10115003,
0.20011962,
2.47759664
],
[
2.2685868,
-0.57124352,
-1.41118226
],
[
0.1532974,
-1.19688216,
-1.81327089
],
[
1.8592952,
0.11749194,
-3.32118035
],
[
-2.53118907,
0.14460895,
-1.91506193
],
[
-1.4158778,
0.77534017,
-5.70921456
],
[
0.81700141,
-1.96744249,
-0.55350018
],
[
1.80137597,
0.52664228,
6.38419472
],
[
2.31857934,
2.15955542,
-0.73093631
],
[
-1.0142561,
-1.83274326,
3.98169832
],
[
0.38591904,
1.37333849,
-0.18124585
],
[
-0.99702001,
1.33155265,
2.03353774
],
[
0.53276251,
-0.15840718,
-1.44356999
],
[
-1.76075977,
1.87171523,
-1.08306569
],
[
-0.5881421,
-1.66752137,
-0.00032394
],
[
2.5334619,
-0.79763092,
0.47199504
],
[
0.38627474,
-0.89895976,
-1.4410728
],
[
-0.06192818,
0.16310529,
4.61239387
],
[
-2.68966371,
1.66486654,
-2.69827411
],
[
1.55864877,
-2.79056325,
0.35601771
],
[
-1.79592163,
1.96945988,
2.63208752
],
[
-2.1667383,
0.8993397,
-0.03218723
],
[
4.64228246,
-0.76690107,
0.70712718
],
[
-0.73928216,
-1.07008509,
-1.30410491
],
[
-2.20933927,
-1.09359106,
-0.15799789
],
[
0.54142235,
-0.10915765,
1.21780852
],
[
2.56644996,
-0.35987683,
-3.91624197
],
[
-2.30377429,
1.09884906,
-2.1695725
],
[
-4.57686576,
0.07018219,
2.38384985
],
[
4.07747132,
2.4812388,
-1.64146427
],
[
-1.4490017,
-0.03496634,
5.07498279
],
[
0.67718926,
-1.78525521,
-0.94758714
],
[
0.45578128,
0.89927018,
-2.19744175
],
[
1.17992136,
-0.69649227,
0.2122912
],
[
4.56369295,
0.74250452,
-0.79486256
],
[
-1.99162087,
-2.51900486,
1.06948862
],
[
-2.62436933,
-0.35864737,
-5.11865166
],
[
-0.54654956,
2.60096559,
0.03204449
],
[
-0.08610944,
3.06080424,
0.02615549
],
[
-0.63389057,
0.75832684,
2.67427731
],
[
0.25297677,
-4.08090987,
0.57366076
],
[
1.45632328,
2.09527188,
4.15214928
],
[
1.74229171,
0.71544994,
-0.70108559
],
[
-0.34517487,
-0.54066778,
1.2649496
],
[
0.48367649,
-0.4913397,
-0.30683807
],
[
-1.81221149,
-0.16024168,
0.6387421
],
[
1.41577425,
-0.70317478,
-1.53165798
]
] |
[
[
1.3452198034901292e-22,
-5.424882047787956e-26,
2.2709957198126807e-24
],
[
-5.424811947738862e-26,
1.3656356439046326e-22,
1.8216403873664068e-23
],
[
2.2709972472056983e-24,
1.8216396121126644e-23,
-1.707611510494388e-23
]
] | null | null | null | null | null | null | 6.99433
| 3.219649
| null |
CO_3512009114525798166356698
|
3512009114525798166356698151261224482043477475002987081395637035491844993590946838025406411835605098359602766687785410711318526226514777310178874837371820
|
2476782530928392318175755134318252089373051265610691876844268890483657705086190397591969505809106872402358635620988856198863909246002387946963590779558701
|
[
[
16.4969479,
0,
-3e-8
],
[
0,
16.4969479,
-3e-8
],
[
-2e-8,
-2e-8,
8.53824737
]
] |
[
[
10.703542965303052,
10.60395303543398,
3.170382784124903
],
[
4.431225046609594,
9.36272086566705,
1.0813552577476926
],
[
4.558682105876942,
9.279812639611613,
5.309001076150431
],
[
4.912081216779038,
8.105328939082002,
1.781430409648668
],
[
4.917735535779574,
8.162063747682181,
6.004528245174859
],
[
6.55324741128032,
6.360798636224332,
3.221566177072746
],
[
6.639020147671286,
6.342337221973417,
7.40316591042747
],
[
7.827785437537182,
6.1585714587819025,
3.856895539657429
],
[
7.813999093277018,
6.159520518324976,
8.070355401689165
],
[
5.558562458109979,
7.111179968375554,
1.0078253249436901
],
[
5.705618551292476,
7.090610408976673,
5.264486669234894
],
[
6.675367886412921,
6.438785321548501,
1.6682106024898544
],
[
6.75373613256773,
6.3825858190797815,
5.9098858713343585
],
[
9.031356401504244,
6.322717411749395,
3.1709917427537375
],
[
5.617164384553441,
7.092985632893895,
8.099790755647279
],
[
9.01919451165244,
6.25498604780488,
7.4063744942371015
],
[
10.061935077556878,
6.99934747182837,
8.125326084144124
],
[
7.92318993357689,
6.165454982085,
0.9443524183271786
],
[
7.889167937848811,
6.12861547262508,
5.271088269115012
],
[
9.039814719884113,
6.40524455165808,
1.7824248549051276
],
[
9.068600729220044,
6.3367396457842835,
6.035844397737137
],
[
10.931348329002226,
8.095483557286745,
3.185346920612994
],
[
10.905740436609214,
7.944735757025578,
7.500064505359606
],
[
10.954479687801149,
9.382948261798743,
3.897668476921273
],
[
10.868753948346152,
9.267310091441988,
7.983459427053659
],
[
10.0559872845559,
7.000367659681392,
1.0407640822880677
],
[
10.151793299714457,
7.044913368508197,
5.211993345636838
],
[
10.820805913863117,
8.064827612353385,
1.7294682477503773
],
[
10.913803323470546,
7.970684304861131,
5.9737643316675015
],
[
10.10020685190425,
7.0653865789420625,
3.853758837939613
],
[
5.546275359558938,
6.9917451932140136,
3.9046996524313586
],
[
4.949130709009948,
8.197724701700537,
7.434103139499546
],
[
4.710625434886421,
8.004923726825524,
3.157021894117517
],
[
10.566090715420092,
10.508530554624285,
7.404976687211952
],
[
9.822675563069186,
11.479167260573465,
3.808190972646341
],
[
9.904932469495444,
11.505913751980492,
8.17262096530132
],
[
10.632647665066614,
10.593197853675425,
1.7082706782790549
],
[
10.596119453183569,
10.467648151656487,
5.96242988970324
],
[
8.802289351149094,
12.168821344132613,
3.1904302480314906
],
[
8.76746461420016,
12.233119013549265,
7.4044797613496565
],
[
7.495192285436186,
12.472631114578268,
3.9223690295574993
],
[
7.674601203020189,
12.622602053482115,
8.180354228734457
],
[
9.85161814493343,
11.544113111473628,
1.0206560749281144
],
[
9.751989437158153,
11.425555475738932,
5.323351295158994
],
[
8.858563248161033,
12.22657369761535,
1.8055710086789294
],
[
8.860235699000315,
12.238299883413333,
5.963193208954892
],
[
6.184449232647545,
12.23839458233986,
3.21149479198714
],
[
6.460943348592276,
12.27495411857637,
7.4304978543837885
],
[
5.124623434217683,
11.65892971734334,
3.971073162143528
],
[
5.392190721841892,
11.538128826956372,
8.135804136172274
],
[
7.609111965824749,
12.603495470032838,
1.0769501081096358
],
[
7.469419430411796,
12.424537064197784,
5.313752002122552
],
[
6.340166401881051,
12.410718569146379,
1.7330029116416525
],
[
6.365856593648287,
12.25342362498994,
6.125503246787794
],
[
4.684246650193077,
10.461066040953494,
3.170582590319403
],
[
4.728422992156499,
10.47700554701336,
7.4271518924246545
],
[
4.542582078030133,
9.234327258348452,
3.820478378120737
],
[
4.513573009765576,
9.376356566277348,
8.187706866726403
],
[
5.317935666635921,
11.581286839161152,
0.9360832914031945
],
[
5.169656139399285,
11.62919528519152,
5.387526990298963
],
[
4.682142797804692,
10.573725681173642,
1.7287708503059895
],
[
4.606987642170494,
10.51237764608435,
6.034680805905605
],
[
11.017723219038732,
9.335459659586116,
0.9431143610663523
],
[
10.89949898643795,
9.279802576438268,
5.323997300770332
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__2913",
"CA-9_training__39494"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1009790739721763420560505
|
10097907397217634205605051620181116640713572368692757107185296354692632542167773917056032518384550101411968362474441069978147960292043691676951499668756324
| 2025-04-16T20:33:11
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -389.551027
|
[
[
1.08636268,
1.29613772,
2.43946547
],
[
-0.15290587,
-1.15717193,
0.45295707
],
[
5.9377149,
0.30211847,
-1.90647973
],
[
-2.1676762,
-1.40967735,
3.69734475
],
[
0.13984398,
1.9302167,
3.17978811
],
[
-0.15008858,
-3.69597157,
1.28812607
],
[
-0.2744241,
-3.37753858,
0.32643665
],
[
-2.40003749,
2.74637748,
-1.72728253
],
[
2.37188294,
-0.77007708,
-2.33699618
],
[
-1.97496392,
3.31682162,
-2.9572832
],
[
0.25010706,
-0.47593399,
3.9062873
],
[
1.28491473,
-0.07792782,
-2.51282497
],
[
-0.58731937,
-0.50404089,
1.45074909
],
[
-3.98690364,
4.41365991,
-0.34440978
],
[
-1.30653242,
4.43954715,
-1.22644352
],
[
3.3890654,
-1.51181139,
-0.41104938
],
[
-1.54625564,
-0.48263793,
0.8764471
],
[
-1.70765802,
-2.09193268,
0.53498855
],
[
0.84030609,
-0.03065567,
2.30471063
],
[
2.26529293,
-1.76629101,
-1.89316096
],
[
-3.59750471,
-0.16089878,
-4.32992195
],
[
0.13240988,
-3.28207806,
-3.34931142
],
[
-0.91857214,
0.53442549,
3.33518991
],
[
0.2048437,
4.66543421,
0.70419778
],
[
-2.90539751,
3.51081684,
-1.58190505
],
[
-0.0161492,
3.436502,
-0.49057508
],
[
0.90508211,
0.35880363,
0.8714826
],
[
0.65959148,
-4.6232783,
-1.83612146
],
[
-0.23359572,
-1.02663948,
-4.02835019
],
[
-4.01103517,
-0.90372323,
0.471505
],
[
6.723288,
-1.66243822,
2.52361786
],
[
-0.35971248,
0.48805248,
1.2705591
],
[
-0.85441064,
-1.97244021,
1.70969779
],
[
-0.36311989,
0.22300785,
-4.1807623
],
[
0.97252375,
-1.48615428,
0.20132327
],
[
-0.35700817,
-3.02109903,
1.48813316
],
[
-1.12205999,
0.17367054,
-1.48282547
],
[
-3.03690243,
-2.02204939,
0.63154537
],
[
3.43760316,
0.20027197,
3.36776816
],
[
0.43536089,
-1.02354234,
0.43321415
],
[
-2.71171436,
-0.22665006,
-1.15229072
],
[
0.88459619,
2.9109785,
-3.13842708
],
[
1.4808292,
2.87307222,
-0.39631143
],
[
-0.15938033,
-2.85127964,
-0.55807497
],
[
-1.38647495,
1.14653163,
1.40097902
],
[
0.31460399,
1.74876325,
2.34841957
],
[
1.26278547,
0.15305118,
0.6900952
],
[
-1.95046911,
-1.64152147,
0.23304615
],
[
2.43165497,
1.43256388,
0.04378965
],
[
2.82769733,
0.95471979,
-0.34105533
]
] |
[
[
-1.5260859585532662e-15,
-4.393607731612502e-19,
2.731446822644509e-18
],
[
-4.393608283407537e-19,
-1.5522630370077367e-15,
-1.1626288819336992e-17
],
[
2.731458547912762e-18,
-1.1626278942325991e-17,
-1.7076290135515809e-15
]
] | null | null | null | null | null | null | 7.371224
| 3.48431
| null |
CO_4111190432708365296170066
|
4111190432708365296170066903535658537740475658398661518236172199851750942022989599851625018517708845695504138663606854291394663794460513308539075621492754
|
11917952627882262126214778978129253100114129367119418926207757062147154267912544049192764007992939057215272328653214615544733214179277880757164181890456474
|
[
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] |
[
[
0.8078386513669559,
4.40886894632712,
5.028448284451409
],
[
4.790991900824871,
4.94618375290836,
5.629327647966515
],
[
4.7756012401794905,
3.639560852497996,
0.1050648809024628
],
[
3.2172234490358225,
1.9100514193899136,
6.2483178286382035
],
[
2.519089049627944,
5.926834413169223,
5.473304203379958
],
[
4.538306605794825,
5.5211216219618375,
2.062575353044206
],
[
6.173560601791348,
0.1173694037753556,
4.362892699854882
],
[
0.8146125459792738,
1.095799190301585,
0.25240660800941517
],
[
5.915680575661771,
2.1969369867092867,
1.9559415674330134
],
[
5.298833981538325,
1.0774305184197257,
3.918966744660937
],
[
2.7119433630262444,
4.045177160597291,
0.47430126700636677
],
[
1.2230718644886587,
3.046822762594802,
5.0567056881944525
],
[
4.110702156105138,
0.9898376395746168,
3.057890879297806
],
[
3.0897294238434294,
5.11504807330137,
3.722441038159338
],
[
4.468612256093522,
4.050631508670648,
2.4338791084465834
],
[
4.3437818066464,
1.237963619982157,
5.773304424405454
],
[
3.552942119476127,
2.9032361353972544,
4.2350678754347495
],
[
1.2770662159866797,
0.4984483518823644,
2.462521185873025
],
[
5.575200246702999,
3.9215610892131894,
3.3549313409468007
],
[
3.0197569535585296,
1.5843719013119908,
3.884388847682409
],
[
3.476682009303703,
0.5681550373235154,
4.965911936608788
],
[
3.2225530550868466,
3.8947105262497606,
3.268772240109136
],
[
2.1837345982003726,
2.195127660948433,
1.6005782312860426
],
[
0.1936445559978996,
0.8052582789282041,
1.5630684562205657
],
[
3.9898212832823594,
3.5308058860701195,
1.2013089760253737
],
[
5.1472146478270115,
6.220784709049046,
6.256312520933257
],
[
5.0493937413374725,
2.626324076681791,
4.145614062121263
],
[
2.353196320851697,
0.1081944455142078,
1.5815733247403296
],
[
1.763861636397366,
5.378110746540424,
4.414396742402526
],
[
6.106540904826199,
3.2103949876559152,
0.8180998470465876
],
[
1.6162439285800565,
3.524500812509444,
1.3323928273881982
],
[
0.5048309014417746,
4.6652453968191985,
2.6417766677762
],
[
0.45061683531208735,
4.384606811795813,
1.1991263053217975
],
[
2.719162162459888,
3.10318438033197,
5.622116463964103
],
[
5.193064515903264,
2.491143815627973,
5.541841825720794
],
[
0.3272538983446458,
2.420499739833331,
5.973096269781392
],
[
5.7551676140827634,
4.838276050408152,
4.5626642793725
],
[
4.649022262546477,
1.5558708667069656,
1.8560984807328083
],
[
5.121514203791991,
0.2127436169661198,
1.301715415824417
],
[
2.1483589690659097,
1.207887386923582,
0.6176939209885619
],
[
0.26910447945390903,
0.0695680342427664,
5.817789619792385
],
[
2.1996082408232396,
5.353745079906828,
0.48728935350415975
],
[
0.8014787592888978,
5.081616833691598,
0.0523605582801972
],
[
1.1686243004261496,
2.790963406177135,
3.5237950949027774
],
[
1.8814740416602216,
1.6761646590129342,
2.9671202257556306
],
[
3.584492536383891,
2.2400225791231465,
1.2643188022908034
],
[
3.3890405427485835,
6.075183517072064,
2.5851086705411945
],
[
1.817026220578318,
3.8660362248498403,
2.7315806650514713
],
[
0.792798804057843,
5.875763694952437,
3.3979225271883604
],
[
3.6870851713836097,
5.432417897155998,
4.899032716028022
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__1426",
"CA-9_training__20915"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1010459378443874161608404
|
10104593784438741616084048282507893485858916048325316228387536557013728097644569201451523805073851303111510199877666696439716364865267525784049049126445414
| 2025-04-16T18:52:13
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -643.551576
|
[
[
1.70034637,
2.59721661,
-0.87327153
],
[
3.64267512,
2.12470763,
-0.02013492
],
[
-1.96825387,
-2.01292319,
-2.11379613
],
[
1.46698935,
-1.60661257,
-1.58175766
],
[
0.299707,
0.27846746,
1.46194836
],
[
-2.30294359,
1.75693388,
-1.30478573
],
[
1.64763375,
0.70744266,
0.03060706
],
[
-0.45220498,
-2.36528747,
0.40515075
],
[
1.32172762,
0.51494655,
-1.10072465
],
[
-0.6333395,
0.62258687,
1.03181814
],
[
0.95294253,
-1.02075929,
2.14521702
],
[
2.40373618,
0.35679479,
0.56861471
],
[
-2.14508094,
-1.97722504,
3.26936187
],
[
1.4885076,
-2.80164766,
-1.8259174
],
[
1.68019121,
-0.09337752,
3.30950913
],
[
3.32040891,
-1.57199983,
-0.72971219
],
[
0.27038575,
-0.95485235,
0.70131154
],
[
1.0993155,
0.8743194,
-0.75347104
],
[
-1.98660017,
-1.57592929,
-1.6723417
],
[
-4.02381631,
1.13591433,
2.66650144
],
[
-1.19405064,
-0.1697018,
-0.42100165
],
[
-1.66218804,
-2.36187775,
-1.28473783
],
[
0.47955873,
-2.5584086,
2.11537645
],
[
2.54082949,
-2.39941296,
-1.85916408
],
[
0.47200998,
1.32651543,
-2.07050606
],
[
-1.86189079,
-0.35025975,
-1.27953241
],
[
0.09907897,
1.01530156,
2.16438739
],
[
0.88591604,
-1.54301672,
-4.23039771
],
[
-0.217253,
3.34345675,
-1.39440407
],
[
3.64679723,
0.56970729,
0.91860518
],
[
2.20179442,
5.52168603,
-3.22832596
],
[
-2.7814966,
0.1494623,
0.123799
],
[
2.01601135,
-1.39269305,
0.4931999
],
[
-1.58970988,
-3.26033926,
0.21380269
],
[
-0.50813767,
-2.47126493,
3.90844337
],
[
-1.62415948,
2.45483821,
0.36887413
],
[
2.14815971,
-0.19831351,
2.09561551
],
[
-0.6649727,
3.17569555,
0.97822535
],
[
-2.56623623,
-1.98847311,
1.27274769
],
[
1.3278932,
-1.28853272,
-1.27584932
],
[
0.62819563,
1.55264004,
3.52941497
],
[
0.32996135,
0.34105085,
-1.642553
],
[
1.34471963,
1.43517425,
-0.350255
],
[
2.10786129,
0.14064332,
-1.06466045
],
[
0.1942661,
0.08794597,
0.85992081
],
[
-5.91141726,
-1.43913642,
-0.2584878
],
[
-1.73244642,
0.95352556,
-0.14878677
],
[
0.60379278,
2.35516977,
1.55753897
],
[
-0.82623851,
0.80770473,
-0.07495904
],
[
0.94224193,
1.28315653,
0.83391064
],
[
-1.18579476,
-0.24536298,
4.38834719
],
[
-2.35917038,
-0.0755561,
-1.5245399
],
[
-0.61942017,
-4.04035498,
0.97340902
],
[
-2.24640212,
0.66516119,
3.53799004
],
[
-0.4380167,
0.37124389,
-3.2104198
],
[
2.68331993,
1.72851783,
1.48825772
],
[
-2.20499326,
0.68738995,
-0.62840958
],
[
-2.47973875,
0.73435087,
-1.53428127
],
[
-2.23379035,
2.0690673,
0.66683983
],
[
-1.86897985,
-0.10886442,
-2.50836791
],
[
1.44818133,
0.04798733,
-0.28616687
],
[
2.00381271,
1.08711046,
3.95675214
],
[
-1.27821534,
1.60699653,
0.95456757
],
[
0.54600585,
0.81205318,
-2.64799273
],
[
3.54636082,
-1.48885371,
2.00401614
],
[
-0.75026316,
0.78680912,
-1.03493281
],
[
-2.39607692,
-1.1557816,
-3.49345328
],
[
0.14762376,
-3.09326807,
-1.39281601
],
[
0.75019968,
-0.59416933,
-2.37920348
],
[
-0.7792671,
4.815321,
-1.2433367
],
[
0.00161496,
-2.54104463,
0.98619609
],
[
3.10169831,
-2.14946553,
-1.53689266
]
] |
[
[
-5.599120267384124e-20,
-4.1186666506003147e-22,
2.66168323814327e-22
],
[
-4.118668314485025e-22,
-5.996507308576755e-20,
-1.8989722692577e-22
],
[
2.661689822554331e-22,
-1.8989705363150513e-22,
-1.4451367848763742e-19
]
] | null | null | null | null | null | null | 6.76454
| 3.078687
| null |
CO_4297757937171843661511824
|
4297757937171843661511824283536639003349455346532754873242416141796197235336484154084603536917843226028686821956041093586998838118889561285937332863438739
|
12570761641956763067502851070021915456135869147321745637123831644626550454868289160630958607340560450076010290831507840799786179961049276738328791642178065
|
[
[
3.76932627,
-6.52866449,
0
],
[
3.76932627,
6.52866449,
0
],
[
0,
0,
8.36421072
]
] |
[
[
1.4703309135096956,
0.4029414032120566,
1.409546325734621
],
[
5.216049817694161,
-3.2187120920031616,
5.0309680281617855
],
[
5.352668709110946,
-3.0794943934118875,
0.885141344812392
],
[
4.039032382584895,
-5.313230399287574,
5.047706988507293
],
[
4.05131514686158,
-5.2718164036750625,
0.8422414753137265
],
[
5.356495894539191,
1.0602836434398206,
5.064788128713356
],
[
5.231842277047368,
1.2363376339631529,
0.8781947005252176
],
[
6.594551650748862,
-0.8875203609660289,
0.8386259615878993
],
[
3.9894836087409153,
-1.0510965067694937,
5.090649097270095
],
[
2.768655746714592,
-3.214884336012675,
5.021399287455999
],
[
2.7730053607638583,
-3.101046820626275,
0.8787649724121073
],
[
3.9860069706557804,
3.2900547913707303,
5.07588910918094
],
[
4.078544156743857,
3.408423395773124,
0.7960552237810657
],
[
2.7640488007608726,
1.2388924962380246,
5.0947483969439675
],
[
2.7069799571554034,
1.2040134326334244,
0.7918600702523424
],
[
4.020900151642849,
-0.9060224655573994,
0.8542462923917137
],
[
1.546426147634981,
-1.0025169754459828,
5.084195272278543
],
[
6.530542685921806,
-1.0605559540356992,
5.0260926970173125
],
[
1.6110118570746095,
0.49051070644965145,
7.1619179932961865
],
[
5.405117074881387,
-1.7745741835676028,
7.053363084466667
],
[
5.3303022431967575,
-1.7081572309844493,
2.9406574209368643
],
[
4.085139761544365,
-3.8430254268561463,
7.182686830366589
],
[
4.027444795152187,
-3.808659842713684,
2.890911026753343
],
[
5.263315548309664,
2.667313297780358,
7.190408418776972
],
[
5.235385632207481,
2.598309949472846,
3.0429667736217603
],
[
1.5953091076866286,
0.4147896235285087,
3.0146189579337506
],
[
4.050459396718502,
0.41695165606101714,
7.08476969201498
],
[
2.7711847761754482,
-1.7499325228898364,
7.263742054475109
],
[
2.793900809407917,
-1.7895414733441524,
3.000474910322016
],
[
3.9847994669851854,
4.767765181786506,
7.104230366528775
],
[
3.981530895710155,
4.659635416617133,
3.063085460592898
],
[
2.8569552677436203,
2.62517573028242,
7.141908626559159
],
[
2.723260205021211,
2.645663071171909,
2.9536395960374837
],
[
4.057191941142399,
0.5433703649261612,
2.958000360938463
],
[
1.5457084679131732,
-0.95780411095332,
0.8053074627532081
],
[
6.5991838888818535,
-1.0220365071114754,
7.633959334858498
],
[
6.5165280669971075,
-0.9897999204592018,
3.4080178992539425
],
[
5.354599961118643,
-1.69566352160987,
1.34656055697084
],
[
4.051032145845228,
-3.872127797546706,
5.54949790383218
],
[
4.032644354582075,
-3.7859652909334156,
1.4000078634716402
],
[
5.283277749462533,
2.5258837529465166,
5.503406000596441
],
[
5.254805351923571,
2.6737015306971776,
1.4603067968258352
],
[
4.00913932597477,
0.3893446106852485,
5.578432050691661
],
[
5.245023497933769,
-1.7590261037980226,
5.567467657785135
],
[
3.9991514783043125,
0.5146157761929846,
1.3644693358276467
],
[
2.9234090175893983,
-1.6513102559573172,
1.4166016211190482
],
[
4.072486962507755,
4.743591365206093,
5.579623950719261
],
[
4.044546529985278,
4.770049953211426,
1.3565055198748128
],
[
2.77464113528525,
2.613744365193655,
5.611113614880025
],
[
2.749300067851828,
2.6256849661126402,
1.3585630320698256
],
[
1.5535303853223636,
0.47748445391262373,
5.487242748874791
],
[
2.8060382284636303,
-1.7739226228515004,
5.65932626374382
],
[
6.557396723226743,
0.6406240279216417,
1.341466334431824
],
[
6.631770958363672,
0.39876886844985293,
5.4820943262503095
],
[
1.5465735659854007,
-1.0569693669114728,
3.5913148932247396
],
[
5.300872587558267,
-3.1857695608595846,
7.630299574457962
],
[
5.31933591611987,
-3.1611847648495273,
3.4821069068222017
],
[
4.145338427524866,
-5.338009618926144,
7.6957565492789675
],
[
4.118460078065487,
-5.362945526512474,
3.44064108125148
],
[
5.32760958728252,
1.204735307066084,
7.726325899334209
],
[
5.288811459666258,
1.1692070983512433,
3.4993135938311717
],
[
4.01774929642723,
-1.022898617257379,
7.568008871605013
],
[
4.066830485347417,
-1.0552018615740955,
3.4774709593885347
],
[
2.7757868596982793,
-3.1938236478076734,
7.7638032510230985
],
[
2.689870080577568,
-3.172204040635683,
3.4416731412122212
],
[
4.055571168539562,
3.3466375513459523,
7.6720228504346455
],
[
4.035352200881181,
3.3195561287482738,
3.607325079890213
],
[
2.8153092256640595,
1.2417245003204975,
7.669166305189551
],
[
2.7786144951862455,
1.2208908137798131,
3.553257985375061
],
[
1.5366237131237446,
-1.1179152986520065,
7.694108883409235
],
[
6.5850730013642185,
0.5555811219817421,
2.891033227871962
],
[
6.542626655931011,
0.514981903697584,
7.176595342983427
]
] |
[
true,
true,
true
] |
C72
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 72
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__1128",
"CA-9_training__1233"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1011563565808746366202649
|
10115635658087463662026498736739239023590738578269864976489009139232507044103986665231136183697007467909880388452950807462020417911075675701433280479935817
| 2025-04-16T21:51:46
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -413.877094
|
[
[
-1.65474497,
0.97071193,
-0.91383872
],
[
-1.07505089,
-0.63045226,
2.31088265
],
[
0.20263745,
-0.95462299,
2.55908525
],
[
-1.23029462,
-1.07591583,
-1.18340861
],
[
-2.43864064,
0.50158741,
2.19687038
],
[
-0.28452632,
1.91551565,
1.37139811
],
[
-0.71837265,
-1.55421537,
-3.85166058
],
[
1.88962173,
1.20251185,
1.23355691
],
[
-2.74608145,
-0.27425885,
0.98613923
],
[
2.25399902,
0.24471821,
-4.70829022
],
[
-0.30591863,
-0.95722118,
0.3685297
],
[
-0.26608588,
-3.77120261,
1.85545882
],
[
4.14606079,
-2.40578462,
0.05551097
],
[
-1.28943949,
-1.24661379,
-0.20978959
],
[
1.9358535,
0.9195018,
0.42441222
],
[
-0.14043998,
-0.77431285,
-0.06805734
],
[
-0.48764344,
-0.46374276,
0.93830582
],
[
0.21191318,
0.48495751,
0.08441537
],
[
1.26388411,
-0.93531046,
-1.17678961
],
[
-3.67551048,
-0.01462226,
-2.95842771
],
[
0.90796627,
-0.87353072,
-1.76061058
],
[
1.44983205,
1.33390296,
0.84984595
],
[
-0.18507324,
0.18617834,
-0.50578502
],
[
1.7231118,
-0.14629797,
-0.50777466
],
[
4.14722109,
0.53566249,
0.99316859
],
[
-4.37408114,
2.2791398,
1.47150608
],
[
-0.28381718,
1.36699086,
1.69661258
],
[
1.15378733,
-1.7606569,
-0.76116412
],
[
0.97288784,
2.32419886,
1.66841805
],
[
1.22953653,
0.62116943,
1.63226781
],
[
0.73123787,
-0.03115248,
1.71716687
],
[
-0.86065167,
-0.50677932,
-0.88653719
],
[
-3.94343499,
0.35980246,
-0.80548454
],
[
2.55376173,
-1.81506421,
0.33010301
],
[
-0.91492523,
-0.39258783,
-1.81030708
],
[
1.78635725,
1.2422189,
-0.15860248
],
[
-1.03904065,
-0.39951299,
-1.94960403
],
[
0.79753824,
-2.51414016,
-0.00065906
],
[
0.66697745,
0.16022314,
-0.69984437
],
[
0.59533337,
0.18961139,
2.80611405
],
[
-0.96973616,
-0.9093191,
-0.9843232
],
[
-0.82747737,
2.8533263,
-0.66406931
],
[
-1.24827935,
1.85253547,
-0.23144664
],
[
-1.018127,
-0.76180024,
0.17237793
],
[
-0.83668724,
1.97139076,
1.14617305
],
[
0.86220797,
-0.55058167,
-1.79955399
],
[
0.63474007,
-0.04912508,
-2.91165411
],
[
-0.17489952,
1.55507065,
-0.8985716
],
[
1.64854814,
0.09231454,
2.55675876
],
[
-0.77567035,
0.60532858,
0.98119091
]
] |
[
[
-5.468202730515272e-20,
5.025525335142125e-21,
1.0338449124459482e-20
],
[
5.0255261997242284e-21,
1.8872192679703286e-20,
1.7172377436311195e-19
],
[
1.0338437349282912e-20,
1.717238388204204e-19,
4.435352753725884e-19
]
] | null | null | null | null | null | null | 5.225744
| 2.488037
| null |
CO_5209364111499502958416933
|
5209364111499502958416933154829634498593822848212410991797383433735463614780089235676035225302623070904795327223614655482095917178611997270710709713096759
|
2487975647625985822868141209829414632134240637001885001817138579870637320263437273662347871723808018653484232855624900966375351373817439353736808922864690
|
[
[
7.92962158,
0,
0
],
[
0,
7.92962158,
0
],
[
0,
0,
7.92962158
]
] |
[
[
6.475586774225566,
3.0448672403475907,
6.915612259985115
],
[
3.331046886688712,
0.6161442048643122,
5.638966974469854
],
[
4.766910409539065,
6.652715489230974,
5.592187519994313
],
[
6.902077188910212,
4.7465630798610015,
1.4145424356422653
],
[
4.2295777620037835,
0.9786327406675998,
1.5928220559237947
],
[
7.270940902575173,
7.771821396892058,
7.832114115983156
],
[
6.281479946455219,
1.364051125305126,
3.6287849873334883
],
[
3.5961467442064246,
7.269342766641939,
6.352560757113476
],
[
2.501158542692263,
5.528866874902891,
1.5308092433195626
],
[
2.5669405423221163,
5.000232387871144,
7.115263479164197
],
[
4.737714732324743,
6.319687638595213,
4.270806243484678
],
[
0.010988710993132401,
0.940511005625534,
7.0114340450464825
],
[
1.9839020317770093,
1.1309184270401627,
5.5981406040992825
],
[
3.1971692617406084,
4.037298949896274,
6.122074252865975
],
[
7.107289213814702,
1.9513467324916718,
7.221484566446655
],
[
0.0054969722716876005,
6.09783197236403,
6.203622639787127
],
[
4.973842527956688,
0.24873724197981378,
0.7281280653338198
],
[
5.568911067400813,
4.425690466849007,
1.0888660578771066
],
[
3.500181908771754,
6.583615101562322,
3.486408711160804
],
[
4.737697128564835,
7.34018846402035,
7.600071661389227
],
[
5.500975144661184,
5.2357382632825695,
3.6690531916410447
],
[
2.6357433312928706,
7.649447829043571,
3.0488280070305853
],
[
3.6071797817841884,
5.691991640309372,
2.4002756766574604
],
[
2.1511566233985695,
3.5290791150298055,
5.3021091166109535
],
[
6.336493995756729,
0.3572259631455048,
1.025292933634578
],
[
1.1569099820626552,
0.37953309879706604,
6.299730763483748
],
[
1.153967695975396,
6.0595531515184655,
1.9729664492484627
],
[
0.6946052729195067,
2.001763583682175,
3.7405426156993187
],
[
5.540733157116282,
1.7480522486776588,
4.6330190663456285
],
[
6.854124864106773,
0.8116728137839522,
2.410731041303122
],
[
6.5982957650668865,
4.253943744602376,
4.4768631695685155
],
[
1.229505667627555,
6.88304577993335,
6.415867683959565
],
[
0.9310887120793149,
4.05423313255766,
4.952970257330028
],
[
2.4245668829245535,
6.411399104310587,
6.6048978094019635
],
[
3.5155557004986258,
1.0317744477216384,
2.718358331612748
],
[
7.927955645802258,
5.322480473042406,
1.7854335949528
],
[
6.9723758216958185,
6.620258437957013,
7.083029646737712
],
[
4.8946536792328805,
5.10922908059525,
2.3070957243216856
],
[
5.572857005691453,
6.586488082756972,
6.810240276581443
],
[
2.446786634146303,
4.7888419983125985,
0.4201008049116986
],
[
5.830096308633126,
3.215063087205605,
5.496548036933071
],
[
0.0687988241599644,
3.1531880121282176,
4.151531571749655
],
[
4.572120920646897,
3.6111531565654955,
6.370284492195582
],
[
0.412616272990984,
0.7716618464004514,
2.84109467964852
],
[
7.842474959539584,
4.973570859121358,
5.271878623780441
],
[
4.16610478888181,
1.469831484220168,
4.972646027356482
],
[
1.9915079662041137,
2.165687179166625,
4.611005881766038
],
[
1.280823799606841,
7.42361902591973,
2.685481724060989
],
[
5.3474989049046,
3.821709191341393,
7.541428382882985
],
[
3.2946301788787777,
1.8361723887794512,
3.885010726044807
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__8905",
"BB_training__1908",
"RR_validation__2330",
"CA-9_training__7866"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1011897073358089995853877
|
10118970733580899958538770823770056603661388529455877121503510669534776843045283834990916313884522500734763657029555965488685551906536739846086103996261576
| 2025-04-16T20:53:37
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -535.882942
|
[
[
0.56625127,
-4.66606796,
1.53795639
],
[
-0.44580878,
-0.95783794,
0.32328549
],
[
2.5508263,
-1.27951559,
2.24364601
],
[
-1.03515433,
-1.2335765,
2.93065895
],
[
0.95001203,
0.36920703,
-3.2225018
],
[
-3.47412892,
1.17287014,
0.83564218
],
[
-1.10932886,
1.72672705,
-0.59293265
],
[
1.75152163,
1.49393014,
-3.38068697
],
[
2.59711125,
-2.23412015,
1.67646672
],
[
-0.28463921,
0.37207333,
-1.51305338
],
[
-1.62108154,
0.1937774,
-0.52551287
],
[
-0.9030555,
0.66821946,
-0.27452087
],
[
-0.67754585,
-0.6359836,
2.83306083
],
[
-0.22065233,
1.41373389,
-0.27260629
],
[
1.36660313,
-0.4689906,
-2.3954279
],
[
-1.37201996,
1.10543045,
2.08973584
],
[
0.85817988,
0.9281248,
1.66683555
],
[
0.49910279,
-1.95716263,
-2.6523824
],
[
0.0946841,
1.14001892,
1.22778609
],
[
-1.73817402,
-3.31450477,
-2.04262758
],
[
-2.51996332,
-1.48593799,
-3.75766225
],
[
0.60232628,
1.30565024,
-1.91763195
],
[
3.13799293,
1.316747,
1.42874196
],
[
1.98609005,
-0.4780261,
1.25775
],
[
0.6022602,
2.59149452,
2.59994136
],
[
-0.59403482,
-0.02413725,
-3.65266771
],
[
0.74678535,
3.33454951,
0.62067129
],
[
-1.12298033,
-1.1900954,
1.17916811
],
[
-1.6067729,
-3.40041802,
3.47722666
],
[
-0.73840718,
0.63980105,
-0.4844333
],
[
-0.1364953,
-2.11907492,
-3.24179327
],
[
1.619539,
-1.82008647,
-2.23625484
],
[
0.88425565,
-2.50572932,
-4.27306055
],
[
-2.06957086,
3.76564226,
0.40202847
],
[
-1.59596552,
3.44423922,
1.55049287
],
[
1.31799844,
-0.59753851,
4.15234084
],
[
-2.11652047,
1.41549685,
0.70214827
],
[
0.46834749,
-1.28929368,
-0.83080388
],
[
-0.27815496,
-2.10385755,
1.23390415
],
[
2.3345947,
-0.32627805,
-2.86516789
],
[
-0.54258885,
0.36744832,
0.07273538
],
[
3.20026225,
-1.1585326,
-3.40881617
],
[
-3.44971512,
0.18220323,
1.70745458
],
[
-1.00859627,
0.03727639,
1.10964081
],
[
-0.79409142,
-0.22963492,
-0.14648734
],
[
0.82398392,
1.12109599,
0.22623183
],
[
0.46469288,
0.16025746,
-0.53473152
],
[
2.00353535,
0.35303982,
1.28259728
],
[
0.48147355,
0.03782793,
2.02158089
],
[
-0.8319238,
-1.4695512,
-3.51989024
],
[
0.52541527,
-0.43081839,
1.50150263
],
[
-2.16040612,
-1.06508087,
-2.5296074
],
[
0.27433322,
0.44624799,
1.56631871
],
[
-3.61376467,
-2.99007499,
-0.10541119
],
[
2.63734729,
1.96060441,
-1.44913015
],
[
0.57767148,
2.70455444,
2.43388822
],
[
2.13304334,
2.36209171,
1.35134462
],
[
1.85346431,
0.68117236,
-1.3792421
],
[
-1.20081397,
-0.73641479,
3.59243064
],
[
-0.64724995,
3.35680738,
0.36977581
]
] |
[
[
2.254070999197278e-24,
-6.186330818839053e-23,
-2.993483093509032e-23
],
[
-6.186334414140851e-23,
-2.19065321713001e-24,
-3.1353248544079834e-22
],
[
-2.9934809627666796e-23,
-3.1353225696013825e-22,
2.0112857215953478e-26
]
] | null | null | null | null | null | null | 5.122076
| 2.965393
| null |
CO_4783064667951711378047978
|
4783064667951711378047978953245354758283972781207645401959685607005663001739386573795003881403140629645469541018581326099250774273756373527291441357846969
|
10868892521797557894010801117883613855319460499806451126353292784197924479978049588684720034672722044246798491198806382685942181248545020209026730108536347
|
[
[
16.96531538,
6.7e-7,
1e-8
],
[
6.7e-7,
16.96532004,
-3e-8
],
[
0,
-1e-8,
7.41033976
]
] |
[
[
11.703178635773398,
9.785084700604672,
5.919389616152072
],
[
4.952234586554751,
8.283673122037607,
4.8334304814991285
],
[
5.613107711656192,
7.084002942024309,
7.238384298718994
],
[
5.720970297042571,
6.9397712667145734,
2.2958501878685564
],
[
5.522740766321631,
6.9474976014187195,
4.904233094158886
],
[
6.172011173407277,
6.528377537263644,
6.061507930497059
],
[
6.177686406111512,
6.411983233714108,
1.0734856712305951
],
[
6.037008311437203,
6.33572003938045,
3.682919289777938
],
[
7.35651131544078,
5.897605967049492,
6.051454250254861
],
[
7.413176478556725,
5.690675217152079,
1.0996881159019154
],
[
7.403138952595078,
5.763674949666354,
3.6066311776266993
],
[
8.11063976146655,
5.610448104095163,
7.263177669359055
],
[
8.136575147097785,
5.5864021458142235,
2.293280878683999
],
[
5.11694862488241,
8.202498825803211,
2.341742641723498
],
[
8.046742958418937,
5.700956560338994,
4.867659440068821
],
[
9.57083359767289,
5.591497227379845,
2.286621133074686
],
[
9.457900762273479,
5.840595790229619,
4.825964052443081
],
[
10.132870090219953,
6.200775327858436,
6.074838986432487
],
[
10.214998827346076,
5.812797469725043,
1.0509947006711078
],
[
10.121926780389217,
6.129925609473429,
3.6055534187669154
],
[
11.338678893699635,
6.979790128556781,
6.14226396286379
],
[
11.160971282282535,
6.866165745594612,
1.1344909249220076
],
[
11.131798070813211,
7.006745302937773,
3.579140966115305
],
[
11.403233471564844,
7.637282973843574,
7.326452780444853
],
[
11.51533263684505,
7.526909327355383,
2.277206590546943
],
[
11.644267339263537,
7.579122646124911,
4.903068265343361
],
[
11.634502158842858,
8.974635410428276,
7.218098790245593
],
[
9.515599118507067,
5.770678990926038,
7.231492094537659
],
[
5.127268804574916,
8.422635213906663,
7.22333485935711
],
[
4.967437739753549,
8.919931325846088,
3.573128505831011
],
[
5.017671363654764,
9.012953198779565,
1.1639456100861663
],
[
11.550215955806767,
9.698043108725994,
1.0681369594512145
],
[
11.609806120352774,
9.779912652626713,
3.5651735825965964
],
[
11.125271332795716,
11.01044682211977,
5.838976830462751
],
[
11.053911990559856,
10.951254145679831,
0.9403210454534012
],
[
10.995149911704262,
11.08833138121475,
3.3632233697145977
],
[
10.637533294045662,
11.481438694700374,
7.114118750297749
],
[
10.558179224660757,
11.626605343279588,
2.159253611154378
],
[
10.617470461314493,
11.732903081884505,
4.623971445357701
],
[
9.329669525147356,
12.193926777600412,
7.251973595235812
],
[
9.3381046854221,
12.332379234643852,
2.255419663147843
],
[
9.311017526742381,
12.412452826310128,
4.776106607899543
],
[
8.694268425129527,
12.41279312463381,
5.9910000949332325
],
[
8.6220307907438,
12.41000012784429,
1.0249623126961462
],
[
8.633835941336033,
12.550235290759852,
3.506010386643977
],
[
7.238521020576629,
12.232857186324354,
5.94827311278475
],
[
7.188791781523005,
12.29230401170593,
1.04341265009731
],
[
7.173839404373898,
12.38247485349393,
3.4794113420285204
],
[
6.567072678425515,
11.98007558609642,
7.168662108199813
],
[
6.508208127604329,
12.080165888950589,
2.3231291960706657
],
[
6.54643216933751,
12.044968277068596,
4.70256113380035
],
[
5.545924030994722,
11.029463027098874,
7.256022530606132
],
[
5.483658439000951,
11.018180923891904,
2.2674954787692987
],
[
5.544043766978011,
11.077240764702042,
4.750751093103812
],
[
5.016804831787896,
10.442160951772209,
6.033167449000209
],
[
5.202443381060977,
10.358839189526144,
1.0422378911832995
],
[
5.098507411461991,
10.339563015833859,
3.491327985889203
],
[
4.728058501561966,
9.036282701306495,
6.041568034778173
],
[
11.770776055915444,
9.0071160367048,
2.239411261685126
],
[
11.851984438298913,
8.96393200192629,
4.756112481375303
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__3094",
"CA-9_training__14502"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1012043466610026401319154
|
10120434666100264013191544225184671165477613506546155018330715876014311359315410595437798350220576209393146010026421316503784775244564418108839963541768465
| 2025-04-16T16:46:17
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -524.118957
|
[
[
1.29363241,
-0.98190682,
0.03353104
],
[
-1.93775488,
1.4532595,
0.42592575
],
[
-0.98195371,
-0.97149169,
0.22438961
],
[
2.1012099,
-1.1937433,
-4.56380849
],
[
1.24243209,
1.19403469,
0.7884024
],
[
0.16593652,
0.38450775,
-0.94119771
],
[
-3.24999205,
-0.61487643,
-0.07028129
],
[
5.96890993,
-0.58303167,
2.53212297
],
[
0.37215315,
-0.71925313,
0.27060782
],
[
-2.37909439,
0.84535928,
0.15944006
],
[
0.51195511,
-0.50925193,
0.21779457
],
[
-1.14450949,
1.48487649,
-1.03919265
],
[
-0.88175014,
0.12299913,
1.12230758
],
[
-0.67978816,
0.030657,
-0.63515915
],
[
-0.71090155,
-1.5245896,
-0.97097428
],
[
2.84948107,
-0.62387433,
0.71138187
],
[
-1.60727437,
-0.2565672,
0.25192516
],
[
-5.32636599,
-0.08837795,
-0.22856609
],
[
4.11902333,
0.08293768,
-0.44866482
],
[
2.23550006,
0.38963506,
1.07102523
],
[
1.54530291,
2.50557217,
-0.35475487
],
[
0.61895486,
0.23172241,
-3.51660394
],
[
0.55917677,
0.47530748,
4.16991507
],
[
1.71748388,
-0.02182625,
-1.69374609
],
[
-2.97200424,
-0.38707359,
0.40822804
],
[
-0.05430952,
1.11949483,
-1.03564438
],
[
-2.74711627,
-1.76706533,
1.20948412
],
[
-0.45921324,
-1.70506859,
0.19104932
],
[
1.03303688,
1.270599,
-0.35509328
],
[
0.29677132,
-1.72683784,
-2.27502222
],
[
-0.88722159,
0.16932655,
-3.00974989
],
[
0.11357049,
0.78335343,
1.67301829
],
[
0.18306423,
3.15771533,
2.56339804
],
[
-1.20087759,
-6.29582189,
-1.41114022
],
[
1.77935525,
1.70552641,
-0.6943253
],
[
-0.14161618,
4.0884944,
-2.48437262
],
[
0.41362323,
1.87264465,
1.19612748
],
[
1.37173007,
-2.11440746,
-0.684311
],
[
2.30952612,
3.91417082,
-1.38294211
],
[
-2.51052893,
-1.81281606,
2.62762883
],
[
2.67208209,
-6.07490536,
-0.03183359
],
[
0.65313408,
0.90975118,
1.11345061
],
[
0.40221093,
-1.66757136,
0.03530288
],
[
-1.64351144,
3.01802507,
-0.83069002
],
[
-1.42053139,
-0.81742248,
-0.75107458
],
[
-0.07006591,
-0.82067069,
2.24877635
],
[
0.86288006,
1.57356775,
1.93988652
],
[
1.03476051,
0.27507042,
-0.33955598
],
[
-4.39106627,
2.88711686,
2.20471648
],
[
-1.27002265,
1.48420177,
0.20582294
],
[
-0.83296402,
-1.16837873,
-3.17914171
],
[
-0.72757973,
0.8006061,
-0.29014996
],
[
1.22116982,
0.22769963,
-0.07869514
],
[
-0.73625586,
1.40095911,
2.41928546
],
[
0.91468827,
0.13314356,
-2.62058828
],
[
-2.16924657,
0.74040191,
4.63241131
],
[
1.7511636,
-2.48500481,
-2.49292543
],
[
-0.4935836,
-1.55044608,
0.66494077
],
[
0.17696102,
-1.28732562,
0.66874408
],
[
1.13624242,
-0.96308692,
0.42919761
]
] |
[
[
-2.392673430591823e-23,
5.0292846378028515e-23,
-1.3833544602389392e-23
],
[
5.0292848787049803e-23,
-2.0466705492990914e-22,
-8.21803602736726e-23
],
[
-1.3833545791089426e-23,
-8.218038311113413e-23,
1.6367368076913443e-23
]
] | null | null | null | null | null | null | 6.636679
| 2.821718
| null |
CO_1954313692832979849881233
|
1954313692832979849881233975401357974267247270105790438610309424725191626274442816237773979243483972035843988423073154212813365185486446892466424242099908
|
2805271366763474963193201842138566355886853636860414751853476901269277834731516923297861127267409734759389725777401124899922424610333263402499376116610909
|
[
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] |
[
[
11.50321677,
8.58322282,
10.27565187
],
[
11.37350541,
5.968825460000001,
9.18643943
],
[
10.630722369999999,
5.33090777,
8.05604279
],
[
10.61484454,
6.23870624,
10.486661309999999
],
[
9.285593460000001,
4.83170685,
8.23431941
],
[
8.32840234,
5.06478756,
7.147451439999999
],
[
11.02936846,
5.90070833,
6.73871177
],
[
9.980608029999999,
6.09406242,
5.63449377
],
[
8.682306129999999,
5.6377865,
5.90534355
],
[
6.29677484,
8.36332952,
5.71879864
],
[
6.6194127400000005,
6.975149640000001,
5.7659797600000005
],
[
7.86343738,
6.57524606,
5.24415813
],
[
7.09691928,
9.32527911,
5.07300417
],
[
5.51916458,
7.4832031400000005,
7.78640579
],
[
6.54223801,
10.94980183,
6.926049389999999
],
[
5.3850934,
8.70415946,
6.89060303
],
[
7.29307701,
10.59813473,
5.77203261
],
[
9.37030191,
11.696881959999999,
6.61974645
],
[
8.49856265,
12.0014373,
7.86737356
],
[
7.17509293,
11.59683322,
8.00296675
],
[
8.65833188,
10.91203089,
5.65108016
],
[
10.59516058,
9.65367389,
5.241186020000001
],
[
11.35918478,
10.414524190000002,
6.10402442
],
[
10.67244411,
11.38472388,
6.92814226
],
[
9.35769284,
9.99196029,
4.79436737
],
[
8.71813839,
7.583864050000001,
4.592708780000001
],
[
10.14479964,
7.29138959,
4.79848205
],
[
5.63931055,
9.96242721,
7.5207166999999995
],
[
6.1493131,
6.3955541899999995,
7.03764368
],
[
7.08002621,
5.56777812,
7.69394789
],
[
5.703994529999999,
7.51821906,
9.19172932
],
[
12.27700849,
8.31601852,
9.1007494
],
[
10.699390639999999,
7.58763125,
10.82023293
],
[
12.09807975,
7.137485020000001,
8.53724666
],
[
11.82536269,
6.98350837,
7.10852892
],
[
12.28246311,
9.44054795,
8.29444229
],
[
12.10908895,
9.38385006,
6.88894638
],
[
11.82732398,
8.14814726,
6.3229621499999995
],
[
9.02135073,
9.31908448,
11.5379731
],
[
10.01354978,
10.359993800000002,
10.79856762
],
[
9.42087555,
8.08692193,
11.411222630000001
],
[
11.1407749,
9.95027493,
10.17730959
],
[
11.62713827,
10.59440238,
8.98174719
],
[
9.16037877,
11.20813485,
10.13882074
],
[
9.55059065,
11.90106624,
8.95541317
],
[
10.84133469,
11.55544298,
8.31502725
],
[
7.25220952,
7.21606922,
10.8133583
],
[
6.75875698,
8.6110491,
10.908062750000001
],
[
8.59979986,
6.92406906,
11.14183876
],
[
7.706015,
9.62358372,
11.159882049999998
],
[
7.7413573200000005,
10.89336965,
10.43097713
],
[
5.85583156,
8.79115934,
9.81026344
],
[
5.80338809,
9.96055177,
9.00147977
],
[
6.87291776,
10.90928573,
9.238813369999999
],
[
8.5812413,
5.13776601,
9.55743366
],
[
7.3370310199999995,
5.61145639,
9.025945660000001
],
[
9.21713514,
5.84409969,
10.62279
],
[
6.637011650000001,
6.60586306,
9.73315365
],
[
11.02222302,
8.308621819999999,
5.15623974
],
[
8.33530536,
8.940855220000001,
4.48072876
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__809",
"BB_training__9119",
"RR_validation__1953",
"CA-9_training__6332"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1010878597690047861415786
|
10108785976900478614157867291011978269791150079797432719038140714703601675157861997287883258129473522872348477439825691234672954116962732756340748731199211
| 2025-04-16T18:07:46
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -484.325223
|
[
[
1.47784924,
-1.13309965,
-2.50917938
],
[
0.20932319,
-2.48196847,
1.17880514
],
[
-1.58014899,
-3.81729974,
0.81255158
],
[
2.45122161,
0.60265719,
-1.25326807
],
[
1.22900829,
0.57434855,
-0.93541054
],
[
-2.66461774,
1.84994588,
-4.02888247
],
[
-2.9457983,
-1.80015939,
-3.79790734
],
[
-1.50004848,
-0.52136455,
-1.18741979
],
[
0.20333603,
1.91229264,
0.90988226
],
[
-0.60143673,
-0.45035414,
2.18413348
],
[
3.20352353,
0.17720451,
-2.49267171
],
[
-2.35049031,
3.79516233,
2.30248417
],
[
-1.0892021,
-3.29213767,
0.63137747
],
[
-1.48670394,
-1.71614723,
-0.9068031
],
[
0.75675914,
-1.6617246,
3.88404364
],
[
0.77205432,
-0.54032752,
5.0624112
],
[
2.96097567,
0.31678053,
-1.3358693
],
[
-1.35050193,
-1.65744335,
-0.38265048
],
[
3.71362338,
2.47786565,
0.343187
],
[
0.60113775,
2.58674091,
-2.52633633
],
[
-3.7011798,
-1.56095458,
0.05135658
],
[
0.27722314,
1.43276953,
0.1663948
],
[
-0.68861847,
0.24954229,
3.97206401
],
[
-1.42396956,
-4.07437788,
0.81855133
],
[
0.15129185,
-0.33466956,
-0.23185526
],
[
-1.38290025,
-0.59013143,
-0.10721789
],
[
-0.15494767,
1.01150679,
-3.93996089
],
[
0.33746288,
3.53130433,
2.5693731
],
[
2.48549509,
1.18955531,
0.88886962
],
[
1.36821773,
0.86659193,
1.27141723
],
[
-3.46181427,
3.45147168,
4.21341361
],
[
0.14427306,
-0.09545073,
-5.73499501
],
[
-0.23788912,
-2.54194063,
-1.38602062
],
[
0.31884164,
-0.71512788,
-1.24847128
],
[
0.98064604,
0.3023934,
2.50115836
],
[
-2.92179533,
-0.15514396,
-2.29763059
],
[
1.48548599,
1.09015104,
2.11801557
],
[
-0.82964495,
0.51106981,
-1.46666289
],
[
4.04631862,
-0.15602015,
1.07931828
],
[
-0.6729697,
1.88663617,
1.18699377
],
[
0.82910725,
1.1727809,
-0.22495879
],
[
-1.32837981,
-2.57922677,
0.88346938
],
[
-2.92377532,
-1.40331697,
1.96859893
],
[
1.10894621,
0.89287187,
-1.29073017
],
[
-0.84529536,
0.40941592,
-0.06155802
],
[
4.07198072,
-0.54477432,
-0.79136248
],
[
-0.34658109,
-3.15930728,
-4.59156426
],
[
1.69290303,
2.13901269,
0.65896306
],
[
1.5955368,
-0.11914643,
3.39049035
],
[
-4.90062286,
0.1011509,
0.09912531
],
[
2.39863502,
2.13290462,
1.37850919
],
[
-0.55169801,
-0.96318766,
-1.25701825
],
[
1.30252665,
0.35195739,
-2.12185893
],
[
0.98034752,
0.31480531,
2.14022652
],
[
-1.21303678,
0.73392586,
-0.5570492
]
] |
[
[
3.175208712500346e-21,
-5.7425818212336845e-22,
1.0340647006221865e-21
],
[
-5.742645015838885e-22,
3.873799876329216e-22,
2.735191806375582e-22
],
[
1.0340662133274187e-21,
2.7352046205551306e-22,
6.66641428949632e-23
]
] | null | null | null | null | null | null | 6.453655
| 3.21192
| null |
CO_1131719968543140790613059
|
11317199685431407906130591651942553030989210958541597735454641807411167762094917312673026761466664276795596130196385108992466175816907326848848940548378834
|
12354492995085171263575257615702705012766072074968818261187609338750628024005761966058603168722000612890683734828991685153018627576083999164713050811954245
|
[
[
16.78857811,
-0.22609291,
-0.23294076
],
[
-0.23215881,
17.71833972,
-0.00339559
],
[
-0.08818828,
-0.00048161,
6.46264365
]
] |
[
[
11.529065659921505,
10.512731275068008,
-0.13213304523732078
],
[
4.635030454290149,
7.655232216704432,
4.824800178822607
],
[
4.645267884596326,
9.455407591416025,
1.6233195908041027
],
[
4.470230451317796,
8.3345037930992,
2.5510436551579163
],
[
5.270585597252601,
6.3858286444829675,
4.463270790811779
],
[
6.28255616591558,
5.623018196012805,
5.336003069237594
],
[
4.716414491479383,
9.175888334756229,
0.28671725488495087
],
[
5.134419877611993,
7.086328868271575,
2.105013456310226
],
[
5.71074480258176,
6.232061022658363,
3.1048001871009245
],
[
7.443967416140195,
5.431081781302786,
4.52248703795736
],
[
8.430813042157876,
5.662338728813419,
5.658528804472309
],
[
5.233212104959643,
6.727521708342058,
0.6404793893786085
],
[
4.442523369206096,
8.74613367533702,
3.8993326270570674
],
[
7.084750735605582,
5.779488063030733,
2.951462205485377
],
[
10.477001066666931,
7.0558668270013465,
6.094683292148846
],
[
6.157438318495411,
5.785743417716304,
0.21280533996752474
],
[
7.15209161192386,
5.475633647769269,
1.3584678518888418
],
[
9.328782318703954,
5.84342014096951,
2.817570787026957
],
[
9.93524526276821,
6.390203334915173,
3.854073631978295
],
[
11.319775985012987,
8.088937445620239,
5.790135596767158
],
[
8.464350001659575,
5.585712163412189,
0.6366236098807198
],
[
9.565574166167732,
5.869955539691481,
1.4752969421670374
],
[
11.016259998273716,
7.370949115439917,
3.421946851420138
],
[
11.487278712216638,
8.410130732878805,
4.403542483439988
],
[
10.546257182594829,
6.803586378212915,
1.0704442610438232
],
[
9.689529729513191,
6.291562438882672,
5.229569235572063
],
[
11.25839481026013,
7.575425743697485,
2.118262842478548
],
[
4.866894057223399,
10.68488996453592,
2.086844349639999
],
[
4.523357323924161,
7.779056078298407,
6.2391112694204995
],
[
11.644498008727671,
9.70206541934479,
4.011647901387953
],
[
11.540780735935572,
10.778266449302606,
4.8789370118784765
],
[
11.731480814658513,
9.998812501801916,
2.7157728620589907
],
[
10.710568287739207,
12.039155932802352,
4.5085442811169925
],
[
9.724808996756623,
12.536455379137239,
5.474252549997268
],
[
11.647410739452456,
9.146496631854381,
0.26826273718778115
],
[
11.359089787524479,
11.319560058892971,
2.2640701384767357
],
[
10.43566260164556,
12.130178571289122,
3.074142266807255
],
[
8.392263956615412,
12.813876189374666,
4.965019341195538
],
[
7.208348373880699,
12.704766718833033,
5.805960896476037
],
[
11.097519686394369,
11.441647856602197,
0.83192566428762
],
[
5.455606839396764,
11.584156030449142,
1.1800184705236367
],
[
9.267674478607317,
12.914741496103186,
2.6154260769464805
],
[
6.032145872609675,
12.17397285403223,
5.312136203154481
],
[
5.170473684532863,
11.420029527421981,
6.260387614808453
],
[
10.045843587681189,
12.347198945525776,
0.39009447199819486
],
[
8.91826822191399,
12.79279464821654,
1.2642007388120353
],
[
6.7353002803871,
12.740994326414306,
3.145730268306349
],
[
5.758575492859186,
12.02232188792215,
3.945970845779529
],
[
4.497064818315542,
10.25416040387644,
5.757283378598129
],
[
7.653231224303802,
12.699900688818577,
0.7481379400884683
],
[
6.516989420258999,
12.396383294763183,
1.6656175822477501
],
[
4.871639620210595,
11.043071438776622,
3.49301973757295
],
[
4.357079821118816,
10.0537354184975,
4.412362136599239
],
[
8.112531857686381,
12.92014232612165,
3.528211330841011
],
[
11.753020197622964,
8.887752211523008,
1.7063125202319616
]
] |
[
true,
true,
true
] |
C55
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 55
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__3982",
"CA-9_training__2120"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1010860338951378744323470
|
10108603389513787443234706013237784287472076399021157373614663737881032729525725552874556845267781739951865201815738152520399039898017762105163192474519981
| 2025-04-16T20:52:57
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -468.831642
|
[
[
-3.15112505,
0.93268984,
-1.58310177
],
[
0.09444947,
3.73784902,
-0.47995079
],
[
1.14189392,
-0.47595923,
0.39130874
],
[
0.66234415,
-1.28131577,
1.71760877
],
[
1.30597768,
1.86377881,
0.92966347
],
[
1.71329607,
-2.59719433,
-3.97474801
],
[
1.46950473,
-4.38069773,
-0.64350413
],
[
1.41113364,
-0.91516444,
-1.18573716
],
[
-4.7920416,
0.448228,
-0.54708591
],
[
-3.01554959,
-0.31916054,
-0.39888616
],
[
-0.71379175,
0.58104604,
-2.10487813
],
[
-0.21941744,
1.62285525,
-0.63492837
],
[
0.50555654,
1.34368659,
2.01526643
],
[
2.35644752,
-1.21709578,
-1.34386841
],
[
1.70011065,
0.48375867,
3.06127228
],
[
2.12973968,
-0.5219625,
1.85145173
],
[
0.03383119,
-0.30114914,
1.84551672
],
[
3.13774427,
0.42562246,
-0.0742453
],
[
2.05183442,
2.00877212,
-0.1330064
],
[
0.53421231,
-2.98445899,
1.86295317
],
[
-1.51541787,
-1.13360973,
-0.4993618
],
[
-1.19047156,
-1.78232341,
-0.35993944
],
[
0.46008171,
3.42461647,
0.87046882
],
[
1.08522538,
2.66120383,
1.41950567
],
[
-0.66709834,
1.1091638,
5.63170563
],
[
0.13264929,
-1.44893197,
-3.81084706
],
[
0.2187533,
3.27884442,
3.75343275
],
[
2.22548606,
0.05939552,
-2.39788539
],
[
-1.29588425,
-2.65593212,
-2.4719521
],
[
-1.45432056,
2.24502,
2.79950784
],
[
0.14170384,
-1.31628881,
-0.2928115
],
[
-1.21534719,
-0.81974204,
1.30200501
],
[
-2.25652858,
-0.78298991,
-0.36078692
],
[
2.22313551,
2.90096789,
-0.82327734
],
[
-2.02479661,
-0.51193154,
-0.78515592
],
[
2.69623126,
-0.80031905,
0.27456135
],
[
-0.9591501,
-0.41750727,
-4.3150944
],
[
2.54236718,
0.10909184,
-2.01437117
],
[
-0.57631951,
-0.78316054,
0.0417733
],
[
6.18584241,
-0.26264647,
-2.53658941
],
[
0.11014472,
-2.0697149,
2.68756011
],
[
-1.98121119,
2.62092184,
2.07785113
],
[
-0.37630229,
-0.36715577,
-0.16811113
],
[
-3.63294937,
0.18267749,
1.43354749
],
[
2.69013428,
-2.12547064,
-1.31699991
],
[
-4.32943482,
-1.56564852,
-2.37184866
],
[
0.9869103,
0.74725405,
3.67892267
],
[
-1.08663064,
0.9270048,
-1.195029
],
[
0.09614445,
0.74968993,
-0.8454872
],
[
-0.01694613,
-0.73327166,
0.54172144
],
[
-3.07862242,
0.75146934,
-3.49166288
],
[
-0.72351823,
1.83323889,
1.6415924
],
[
-1.76985095,
-2.47786945,
1.33185247
]
] |
[
[
-1.3927917455972254e-19,
1.5105565930799907e-20,
-1.7826309594187084e-21
],
[
1.5105567443394492e-20,
-1.125752015849785e-19,
-3.128023632675768e-20
],
[
-1.7826297246916622e-21,
-3.1280258940799293e-20,
-1.089421899542447e-19
]
] | null | null | null | null | null | null | 6.690883
| 3.133633
| null |
CO_8259737228059378145402085
|
8259737228059378145402085361712025099910141998683176151761526755581708336441514560716351858625373391402121733774666441207534901867912544782498718457817504
|
6287876121304850181135851814607679857153436697300055857202627946784156639557721645261779336926601511799423133293306415515158499467027515292096860813349190
|
[
[
-5e-8,
5.36233804,
5.36233804
],
[
5.36233804,
-5e-8,
5.36233804
],
[
5.36233804,
5.36233804,
-5e-8
]
] |
[
[
5.550335390079245,
5.239870063994041,
0.5873825250742564
],
[
2.8434054797587893,
2.469677862810048,
1.4834747138976874
],
[
4.631904799073708,
4.334542775098466,
1.4511128793961359
],
[
2.7410783414825746,
0.7975505400778813,
3.2436663210070122
],
[
4.600640759528002,
2.550694999298499,
3.218945818437636
],
[
6.363449759892508,
4.396238012598951,
3.3692566419408987
],
[
4.570233459992455,
0.8854312006120717,
5.027453378106447
],
[
6.388990254807985,
2.6127519266158252,
5.055756049998091
],
[
8.276578772019988,
4.301991526008916,
5.064912118321624
],
[
1.05348517698558,
2.5670685929710655,
3.3060263978142292
],
[
2.8163736484775534,
4.348311436147633,
3.246655378586003
],
[
4.603731380082003,
6.040449647677525,
3.29260260969742
],
[
2.7581626271863864,
2.5492389105370883,
4.950582385817573
],
[
6.241771322028669,
6.102678438662872,
5.122490438879588
],
[
4.530877582794321,
2.597702257682801,
6.707246844677901
],
[
6.3053097734841685,
4.3478151190435,
6.775136012213943
],
[
8.179187489205678,
6.113371889398819,
6.742774177777333
],
[
0.9769677601253776,
4.340085663292039,
5.061880500727444
],
[
2.777052304231503,
6.062672195866818,
5.032690382553888
],
[
4.640154830049462,
7.944535933960261,
5.001773590487032
],
[
2.84674661143477,
4.385338202700446,
6.844627210628232
],
[
4.607773922385331,
6.1448798242597915,
6.859682494566122
],
[
6.434363538491758,
7.822146449262463,
6.840236709965241
],
[
4.569753981027979,
4.256223756984054,
8.588680309393407
],
[
1.0618434708369306,
0.7668080581121778,
1.350626558218886
],
[
6.379938648434047,
6.132843664324893,
8.68765023107828
],
[
7.302327128992949,
6.907028273739422,
7.643839266528254
],
[
9.012753754611417,
8.804987981249273,
7.740536683330158
],
[
1.955096811392007,
1.7120358606045794,
0.611656468495416
],
[
3.781336213613165,
3.3771712149382513,
0.5155939194202894
],
[
7.269367335698814,
5.311011489760891,
2.351201201031934
],
[
3.73128350602623,
1.6609838118617528,
2.3621198128183853
],
[
5.580160499837578,
3.4581332257814386,
2.383206225039841
],
[
9.012834652326099,
5.179318938812651,
4.1470696608383655
],
[
5.5361894883671114,
1.7079568575866926,
4.177913325547059
],
[
7.255435230802315,
3.4782695398608707,
4.157410302439941
],
[
5.511765898484413,
7.014772585197802,
2.477794527594136
],
[
1.8721296280703617,
3.4199187552513863,
2.4026675079277826
],
[
3.7269732958886075,
5.232761534616041,
2.313260209426518
],
[
7.067420112343987,
7.00786620000997,
4.2468745162932295
],
[
3.5980463882507627,
3.39103911761145,
3.950683339634344
],
[
5.518007982527423,
5.203988016145738,
4.1180425903435705
],
[
9.039433333775952,
7.0643984714428925,
5.86702693115676
],
[
5.633272028995043,
3.361786847408803,
5.980994343895758
],
[
7.2061252445682635,
5.259045001425707,
5.958710273914396
],
[
5.5745201446186075,
8.838303254966922,
4.199010821385199
],
[
1.8826143770690642,
5.1985611862658985,
4.083005412141178
],
[
3.744329397852092,
6.97224892293758,
4.173265556463618
],
[
7.292826673748774,
8.791280467306848,
5.951433296171278
],
[
3.62085073100965,
5.34526063569229,
6.008940061609701
],
[
5.528653600394635,
6.99523011720261,
6.05892534741265
],
[
5.450873477521417,
5.160904348200716,
7.699687927000896
],
[
8.193599881850007,
7.926497638963397,
8.575255876534955
]
] |
[
true,
true,
true
] |
C53
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__3719",
"CA-9_training__9629"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1011090114871614589362609
|
10110901148716145893626092053352349429572376217134881194046149780044843568534874433648321463867294164203501711047768688546107718255259847533348757711177683
| 2025-04-16T18:02:06
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -569.927852
|
[
[
0.61790792,
-0.11412779,
4.5974031
],
[
-1.09548282,
-3.91355314,
0.6465411
],
[
-0.48845212,
-4.07120545,
0.3894046
],
[
0.26172659,
2.64371039,
-0.6057261
],
[
0.24414259,
1.59851231,
1.11426894
],
[
-0.16323291,
0.17523341,
-3.4698754
],
[
0.35018894,
-0.42586799,
-1.43809033
],
[
5.13055226,
-2.81025248,
5.34588807
],
[
2.27243924,
0.33938474,
0.38094846
],
[
-0.55560407,
-2.09085981,
4.88765996
],
[
2.37614852,
-1.30595705,
-0.41134528
],
[
0.38865058,
2.71710793,
2.29317848
],
[
0.10236917,
-1.49201493,
2.72477078
],
[
-4.08312286,
-0.08444056,
-0.69229745
],
[
1.85888649,
-2.55936592,
-0.57041321
],
[
-4.11034921,
0.6162995,
-1.24604578
],
[
-0.5242304,
0.69509094,
0.97628296
],
[
-2.78271923,
1.11600505,
-2.34874161
],
[
-3.22724132,
2.67113635,
-1.80334009
],
[
-0.45431584,
0.02394407,
2.4539675
],
[
-0.93257741,
-2.26430955,
0.45644052
],
[
0.58049791,
-0.13777221,
2.86749713
],
[
-0.62165627,
-3.89163202,
-1.78651716
],
[
-0.7199688,
0.70149252,
-0.16361386
],
[
1.2909619,
0.32294297,
2.28035581
],
[
1.57016961,
-1.3250421,
-2.14089818
],
[
1.99591251,
1.96675964,
-1.02833964
],
[
0.1789447,
0.0577976,
-3.11161532
],
[
0.073782,
1.33601729,
1.75978735
],
[
1.44680374,
-0.71111145,
-3.11154311
],
[
-1.5158922,
-0.04390092,
-2.08664379
],
[
-2.82973808,
1.96104497,
-2.49761107
],
[
1.3239306,
3.00450006,
-0.01537228
],
[
1.47463265,
-0.91929531,
0.06780937
],
[
-0.11181434,
1.65472664,
-3.88506701
],
[
-2.44876053,
2.37605121,
2.1648283
],
[
-0.44902024,
1.43397087,
-2.50806643
],
[
0.66745317,
-0.98537652,
-1.0342992
],
[
1.87202731,
-0.82039449,
1.93569741
],
[
-0.83854943,
1.83542951,
-0.95336711
],
[
1.03140879,
1.22616661,
1.4897468
],
[
0.70224011,
-0.1908606,
0.54468282
],
[
2.51420489,
-1.0732766,
-0.57081518
],
[
-0.86930499,
-1.02322237,
-1.49380626
],
[
-0.25419488,
-1.21459912,
-0.83018316
],
[
-0.44521254,
1.75988468,
2.82646606
],
[
-0.07197969,
-1.12498581,
2.60196095
],
[
-2.57488844,
-2.09968311,
-3.68691641
],
[
-1.06509363,
1.0773239,
0.08866003
],
[
1.89445449,
1.44321605,
-0.55580175
],
[
-1.24763861,
-0.06252517,
-2.44754279
],
[
-1.40464598,
-1.08742506,
-1.63955333
],
[
0.44966666,
0.68167109,
0.27904369
],
[
1.69120349,
1.34949999,
3.64405455
],
[
2.66434706,
1.05440047,
-0.28426006
],
[
1.28241879,
2.37466643,
-2.60724039
],
[
-1.30844049,
-2.0424861,
0.25651918
],
[
-0.25808462,
-1.58411959,
1.27586124
],
[
1.59559522,
1.81110434,
-3.03878412
],
[
-1.62313008,
-1.58655792,
-0.27589903
],
[
-3.19864494,
-3.27727494,
2.03561606
],
[
2.4762399,
4.15199792,
0.66276438
],
[
-0.96471639,
0.84636488,
-1.28445031
],
[
0.85887833,
-0.68991559,
2.57601013
]
] |
[
[
-3.1230718309667985e-25,
-2.503130354375932e-22,
3.325526539347615e-23
],
[
-2.503130518234414e-22,
-2.4018163389451216e-22,
9.072916917311763e-25
],
[
3.325524802345702e-23,
9.07292299314677e-25,
-3.312328558959272e-23
]
] | null | null | null | null | null | null | 7.924557
| 3.061079
| null |
CO_1512495873155865650983014
|
1512495873155865650983014896345212559877798392751062453697038827642975034827643109796599171679315912634298738202450658002228381400806837167646818469734393
|
11114854312279206316131914355337662985112779301418826760185761728781523407425460868617738342629803342552844130225040612810938882564586790496588031565496931
|
[
[
16.4969479,
0,
-3e-8
],
[
0,
16.4969479,
-3e-8
],
[
-2e-8,
-2e-8,
8.53824737
]
] |
[
[
11.01275383973195,
9.007068441547228,
2.5187908783136432
],
[
4.681708106264443,
9.585184024283228,
0.4322740203738622
],
[
4.537058567994314,
9.560440572190501,
4.648663184597997
],
[
4.58311805476748,
8.147456371606992,
1.132456670190903
],
[
4.5308958013865155,
8.249119957809935,
5.408906683639295
],
[
5.772601115127592,
6.1048288596792375,
2.584866596485214
],
[
5.989519968051239,
6.212510202632413,
6.820643472731598
],
[
6.952932165787097,
5.741057299731751,
3.146789914655937
],
[
7.03743034743296,
5.536108941876082,
7.563339760383925
],
[
5.139014885247378,
7.102117536665225,
0.30382241067914695
],
[
4.9509651759503885,
7.098624297579384,
4.7300566782333675
],
[
5.821059913351228,
5.974137567457514,
1.0547012438025767
],
[
5.981403143188541,
6.271133595163434,
5.350758658534615
],
[
8.318125377778408,
5.583181509688572,
2.5662655086143698
],
[
5.135791199823573,
7.151983009217369,
7.490749801708171
],
[
8.406908146905854,
5.466423195967633,
6.908961478220586
],
[
9.552213867343646,
5.913363620954723,
7.580733616519444
],
[
7.070493052104729,
5.466398135673035,
0.47701042676243655
],
[
7.101574446850537,
5.612343984348526,
4.696673752075573
],
[
8.322295809578504,
5.51381663125494,
1.127154160416271
],
[
8.299615960371266,
5.608305859599015,
5.483280963718984
],
[
10.364161485604441,
6.6919588647376544,
2.5981524415052863
],
[
10.417222423849113,
6.801997126608824,
6.846087867682717
],
[
11.026364314924715,
7.764459264912575,
3.2587029317916394
],
[
10.976071709461376,
7.807262895716432,
7.568553373700369
],
[
9.440266090424428,
6.002798871165697,
0.4847045777125084
],
[
9.440875477628806,
5.8492581376808115,
4.775621114812858
],
[
10.409084162630906,
6.692956438346618,
1.2450746935495594
],
[
10.433419295678975,
6.673130231683263,
5.389392938319649
],
[
9.377196437125324,
5.977762436341607,
3.393316092250505
],
[
4.974946297465453,
7.03444391485258,
3.337779751376107
],
[
4.737820314941416,
8.263935368466107,
6.83666369943514
],
[
4.4221368745841865,
8.093522731560446,
2.5445107398952245
],
[
11.036472316448952,
9.011326128704516,
6.841800808534417
],
[
10.567481087628387,
10.096597155855155,
3.3752300254867458
],
[
10.69994101144187,
10.144568950815666,
7.549092911163906
],
[
11.050229794459996,
8.994612754127386,
1.1726954529476883
],
[
11.043216931887702,
9.015283254856604,
5.4503589221773785
],
[
9.681704526969515,
11.018783968928783,
2.590961096030554
],
[
9.790483081859353,
10.991150251450398,
6.8558396496731
],
[
8.558584063886986,
11.513940188509661,
3.2640227698671955
],
[
8.700981088857286,
11.621811741036925,
7.600209606084901
],
[
10.548551836565464,
10.170141216306726,
0.4570911930643131
],
[
10.693486917053209,
10.194956575141763,
4.757831580854361
],
[
9.805631417499773,
11.13261835667278,
1.2072579351468762
],
[
9.757811044935474,
11.002050943136872,
5.394692451053645
],
[
7.355650050438627,
11.717061005885263,
2.515379252534351
],
[
7.458473866625723,
11.772450157958616,
6.946223404590071
],
[
6.21250427203434,
11.249301759232287,
3.2759173216435076
],
[
6.213329934161121,
11.276873593050379,
7.594397967781152
],
[
8.712795064757927,
11.679524515201821,
0.5130302897446476
],
[
8.657439876159827,
11.602754473565254,
4.72179249367281
],
[
7.424308866104498,
11.702240646031722,
1.1358623092881779
],
[
7.397906810748084,
11.636138685553956,
5.404258791927896
],
[
5.119167731873028,
10.582341540196358,
2.564245697542822
],
[
5.242167150653785,
10.511070260995051,
6.874939803566494
],
[
4.560521685400577,
9.489394819680891,
3.232795421800748
],
[
4.660942226420966,
9.502148105018495,
7.576820198588475
],
[
6.239882943247421,
11.308947635690373,
0.4842161007510976
],
[
6.231227479687602,
11.30236006454982,
4.7128371578771695
],
[
5.260469372983429,
10.677188600867753,
1.1453718734780465
],
[
5.206024320844269,
10.470063141127742,
5.421031672697926
],
[
11.067817192218921,
7.739017513380716,
0.4884685725660227
],
[
10.935813554478347,
7.80814680904017,
4.641960225050504
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__1028",
"CA-9_validation__2481"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4458861394510631347479190
|
445886139451063134747919094607238042685303372221248619873636243760032152399719637952474743715163151576805837251608883847964971568093291020991452729431390
| 2025-04-16T20:13:01
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -389.049928
|
[
[
0.66839857,
-4.28579991,
1.17388745
],
[
2.97641224,
-4.58139171,
0.66900933
],
[
-3.03085905,
-0.41536568,
0.84288332
],
[
2.4283904,
-0.3568841,
1.99687908
],
[
-1.36193984,
0.34926031,
-4.71128165
],
[
1.71213396,
8.21868907,
-0.88498854
],
[
1.58644194,
4.52801867,
-0.17520533
],
[
0.36102059,
-4.07652684,
-3.00286372
],
[
-2.40345747,
-1.93130323,
2.29115617
],
[
1.96366291,
-1.07201678,
1.62842534
],
[
0.38155055,
-0.34314233,
-1.96151435
],
[
0.10713244,
1.38357807,
-2.23289851
],
[
-3.85790651,
-0.77116338,
-0.48934752
],
[
0.61544314,
-3.26371549,
-2.65589252
],
[
0.17260047,
-5.12466354,
1.65441336
],
[
-1.80695371,
-1.09480594,
0.78023329
],
[
0.16861311,
0.66429137,
-1.88491653
],
[
-0.28672478,
3.18583614,
-1.76268334
],
[
1.96566219,
-0.77662753,
-1.78641137
],
[
3.0347428,
-1.22002485,
1.77450264
],
[
-0.90875712,
2.5799881,
-1.24457352
],
[
0.68746811,
-0.69898994,
3.3325505
],
[
-0.02606848,
0.36124646,
4.87491479
],
[
0.03936915,
-1.03508727,
1.96128327
],
[
2.28301149,
-3.12839242,
-0.95320382
],
[
-0.56249862,
3.30241144,
1.06232257
],
[
0.7447542,
2.4130027,
-1.78999783
],
[
-2.84019458,
2.1163057,
3.80462276
],
[
-6.02004863,
1.44452589,
-0.18748208
],
[
-1.12796127,
2.05036498,
-2.06438189
],
[
1.34990598,
1.12530289,
2.31150208
],
[
0.06799566,
-0.59216244,
2.09734219
],
[
-2.75454897,
-0.04105947,
-1.3981085
],
[
-1.24752325,
-1.94658331,
-1.83039332
],
[
1.02283309,
1.13906435,
5.93057987
],
[
0.13322578,
4.51484484,
-4.81871957
],
[
1.10314135,
-0.99619255,
2.38415661
],
[
1.09889256,
-2.14774238,
1.08187498
],
[
0.10912923,
0.8830355,
-0.6461181
],
[
3.42024046,
-0.70282368,
-0.72964207
],
[
-1.18114335,
0.7523955,
-1.74584888
],
[
-2.16138735,
2.93224488,
2.47597418
],
[
0.34668386,
-4.52447325,
4.87176516
],
[
-0.14371946,
0.08006124,
-0.87311963
],
[
-2.73147394,
-1.45264921,
-4.17738025
],
[
0.68422363,
-0.05012142,
-2.26877219
],
[
3.45400476,
0.29062273,
-0.73722946
],
[
-0.22975298,
-1.0711195,
0.74628903
],
[
-0.51788907,
3.08382243,
1.64178076
],
[
0.51384837,
0.30175522,
-4.37574639
]
] |
[
[
-1.80761376987992e-15,
-9.956169426972276e-20,
3.438502010241258e-18
],
[
-9.956161210450759e-20,
-1.6253143199113878e-15,
-6.2674081106411526e-18
],
[
3.4385329771144248e-18,
-6.267390116863789e-18,
-1.5269016328181359e-15
]
] | null | null | null | null | null | null | 8.44165
| 3.721637
| null |
CO_7557437651186140199592381
|
7557437651186140199592381678941593579471312256205465242604152766624396885607363463306244062816846590005726705674854231171560232762880217621012985323495515
|
12850429173643786543908212516455631563266354976131424987197043626403342718198599004045095038470334508602061368304165453096532619525518562991536846739822705
|
[
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] |
[
[
0.8275376320914185,
4.623641351935967,
5.202661721504385
],
[
4.807975822971433,
5.169732030419318,
5.828839925197548
],
[
4.999643891346059,
3.7993731314661936,
0.24813869377207678
],
[
3.160823502392701,
2.0189705266826965,
0.1997721459546516
],
[
2.5931647268482427,
6.142617594196161,
5.727996133070963
],
[
4.538988847733314,
5.563048221267095,
2.339700706771619
],
[
6.08497532526302,
0.0663324200308044,
4.428574283733851
],
[
0.7751139475506768,
1.2922017282170568,
0.512724642069915
],
[
6.030206780214692,
2.3632325151540137,
2.123711846163963
],
[
5.3165555305777925,
1.2538860391273787,
3.91584108217098
],
[
2.745382658629387,
4.161901392591148,
0.7166314636840656
],
[
1.2044546526238578,
3.143946825657871,
5.324953148416222
],
[
4.147562479642639,
1.1505641479153668,
3.206926504885613
],
[
3.0748860672475966,
5.346139781603788,
3.9285582229542726
],
[
4.360864540586638,
4.300672738564363,
2.556679132877324
],
[
4.423210817335695,
1.357574289225363,
5.9791680971590395
],
[
3.481116141341738,
3.0440891374696837,
4.464136459464779
],
[
1.3377133704466817,
0.4531604522810904,
2.6454351587026173
],
[
5.4340900822172244,
4.02888479513155,
3.6003993470419586
],
[
3.0698309314081724,
1.7009917200792846,
4.032459768064206
],
[
3.5194258513738363,
0.709228572214437,
5.118138868445024
],
[
3.1250888151162566,
4.05453249758498,
3.361244533438295
],
[
2.2154737015778396,
2.2542889251938814,
1.8327758764282307
],
[
0.24892031394127256,
1.0268687124090845,
1.8147965356009368
],
[
3.973937570667781,
3.8292105169088493,
1.2767379342568685
],
[
5.193923360321401,
0.092292732789444,
0.19970750919535019
],
[
5.035261514968852,
2.7046166888063863,
4.319253635521552
],
[
2.462537927234246,
0.0573912114522714,
1.6122032814681682
],
[
1.8879618855704705,
5.4844634535079555,
4.5745327086668155
],
[
6.12709973696797,
3.322680681990364,
1.0674048346712586
],
[
1.7495061708999797,
3.5741725571276404,
1.5441366200522129
],
[
0.474690283373691,
4.704054767252557,
2.8057396085157382
],
[
0.6088724194365054,
4.455672757305739,
1.3802587707426406
],
[
2.72401350684204,
3.2454631044184734,
5.789421949640095
],
[
5.245915042217698,
2.522789897457,
5.637125660735943
],
[
0.31384859950273497,
2.4511488924828706,
0.007536570609605399
],
[
5.6577849410450405,
5.016410301671643,
4.648311572881402
],
[
4.6427681053813945,
1.7548241964605351,
2.03108969877064
],
[
5.255987991989763,
0.2781657097461594,
1.6249210516259425
],
[
2.1133469925071457,
1.2825137038781824,
0.865444668329934
],
[
0.24985638260835116,
0.2466945940231278,
5.997431160002819
],
[
2.2939777205909384,
5.433336595087375,
0.5321385790914798
],
[
0.8613887274181331,
5.349185072972394,
0.1430993654735832
],
[
1.1076807105851256,
2.74995424605429,
3.790782547411583
],
[
1.9094905837890035,
1.7024647081169573,
3.2985425342320114
],
[
3.597453370966613,
2.4845039777803213,
1.5298777006003654
],
[
3.381484398592588,
6.229937513328427,
2.7767677388607286
],
[
1.7092340712330045,
3.8653655634018214,
2.9721583055465928
],
[
0.8687342199350033,
5.854968973254812,
3.5421492911715506
],
[
3.726893547932247,
5.592187504534316,
5.141877741031997
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__18283",
"BB_training__15844",
"RR_validation__1288",
"CA-9_training__36681"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4463150260085141521514517
|
4463150260085141521514517686066185736583818990571422960287894514623580711085057500612486236306959062226716275331074460246978770564876738362312965802345373
| 2025-04-16T20:05:02
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -437.792204
|
[
[
2.14359872,
4.77822305,
0.26412171
],
[
-0.5546756,
1.12401436,
-0.15782493
],
[
-1.69644831,
1.52492059,
-1.64014461
],
[
-3.23455329,
3.87851119,
-0.04605947
],
[
-2.45675572,
-4.70994411,
0.03451394
],
[
-1.26748479,
1.53996972,
1.39612744
],
[
-2.39364328,
-4.3997059,
-0.51050016
],
[
1.30809402,
1.00336341,
-0.82858622
],
[
-0.90492566,
0.96872918,
-2.17501954
],
[
-1.25920659,
-1.06919744,
-1.49071987
],
[
-5.66235937,
0.53312587,
0.69332896
],
[
0.10928959,
0.65799114,
-1.27013429
],
[
-0.43564202,
-1.62274775,
1.0079119
],
[
-1.42977375,
-0.95595325,
-1.35926159
],
[
-0.9435199,
-2.25351042,
-1.30030645
],
[
1.50111915,
2.19380088,
1.82178347
],
[
1.65577141,
2.01463495,
-0.14953491
],
[
0.82487841,
-1.25621614,
0.95124158
],
[
0.32467818,
-3.38371224,
1.19720254
],
[
-0.63255444,
0.02861505,
-1.77396678
],
[
2.14868787,
0.75855585,
-0.17506609
],
[
1.07739095,
-1.76047927,
-1.0882892
],
[
0.22135134,
2.04917857,
-0.59542185
],
[
0.90942823,
3.62406733,
0.25334761
],
[
-1.98854448,
-2.83571604,
-1.01954671
],
[
-4.41869686,
-1.77217114,
0.65051084
],
[
1.09971408,
0.52942592,
1.12541263
],
[
-1.55916614,
0.89506898,
1.94815082
],
[
0.30684432,
-3.75913129,
-0.01106671
],
[
2.1020899,
-1.22117972,
0.55489252
],
[
3.92403957,
1.96793492,
0.08226756
],
[
-2.53753238,
-1.40338666,
1.53097884
],
[
0.55199972,
-3.72011158,
-0.35012274
],
[
2.57550275,
2.25095106,
1.5204167
],
[
3.44690529,
-2.00681127,
0.83553064
],
[
3.82362288,
-1.02175483,
0.58815716
],
[
-0.36699905,
-2.2425005,
-1.38819587
],
[
-0.13044643,
2.17273395,
0.14579036
],
[
0.9983039,
1.56057343,
0.39415978
],
[
0.85657165,
3.12967317,
2.0586398
],
[
-2.12437389,
2.75782785,
1.63365297
],
[
2.20307842,
0.80449352,
-1.97396487
],
[
-1.22060742,
-1.88643462,
-0.28821353
],
[
-0.20370049,
-0.20797305,
-0.02062251
],
[
-0.37698355,
-1.13191368,
-1.41149805
],
[
0.41530088,
1.77560742,
0.61939367
],
[
0.05524631,
1.5988927,
0.20871903
],
[
2.80867105,
-0.09193471,
0.63219873
],
[
0.40639071,
-1.40838863,
-1.12440978
]
] |
[
[
3.862404954064765e-22,
-3.4170947296785525e-24,
-2.7556866573760897e-24
],
[
-3.416426172814041e-24,
2.985475624825672e-21,
8.968595975568857e-25
],
[
-2.7553888366715668e-24,
8.967877427267818e-25,
5.921512048994608e-23
]
] | null | null | null | null | null | null | 5.729506
| 2.936358
| null |
CO_5132368003629162227463655
|
513236800362916222746365585835315835597337190048716403786766584583474424119645711116020550147659326299575402290216894560836248029459271079473822099537206
|
298712577672414477431344454985552258347697750992308674967214799035267302862987948045136076456193177103870784777982622749603561038096996834785538938828705
|
[
[
6.26941555,
-10.64660753,
-4e-8
],
[
6.08588066,
10.5417077,
2.9e-7
],
[
3.1e-7,
2.4e-7,
15.06497686
]
] |
[
[
0.8016871288411974,
-0.6450088635970125,
6.740335344976596
],
[
3.213590439130161,
2.231835274881675,
6.712414011303161
],
[
4.5088403639142145,
4.295764997007545,
7.214804534115559
],
[
5.764199648887903,
6.383104500823423,
7.230380874737097
],
[
6.9346220474981175,
8.587144516797323,
6.943693519747758
],
[
3.4110067621177893,
-2.0235005312418815,
6.730823500670808
],
[
4.624535673652589,
0.2756770477917755,
6.736395945893135
],
[
5.688030262395988,
2.123149668691149,
7.107403140232207
],
[
6.972318927309799,
4.211398129484504,
7.307483567356623
],
[
8.176033172906115,
6.455910656041285,
7.2644907443148945
],
[
4.7305309001063,
-4.050016461249035,
7.251094881883476
],
[
5.880651224079685,
-1.8096148651079356,
7.244540018516216
],
[
8.117053083385025,
2.053184018761033,
6.812307710174919
],
[
9.480969921269848,
4.315585508851183,
7.083837861966596
],
[
5.893731114729769,
-6.235879493888455,
7.231586178061466
],
[
7.058568254899871,
-4.144175511496567,
7.159295436772973
],
[
8.233040418698154,
-2.0066407805593798,
7.254554506693924
],
[
9.520191235289875,
0.14463198422561133,
7.064297768832289
],
[
10.693156523990588,
2.263917894727011,
6.73437257312366
],
[
7.082629919353019,
-8.434306454569162,
6.910354912814762
],
[
8.295669292831693,
-6.281513556193938,
6.976041434185401
],
[
9.520137311295867,
-4.100362812763384,
7.253895105893988
],
[
2.0852988956883585,
0.02288970638239864,
6.5785795614503035
],
[
10.693844780792743,
-2.1079983364825994,
7.128894118285083
],
[
10.775980332692944,
-0.5885882504241123,
7.1455368757768705
],
[
8.368501101133731,
-4.824912916263964,
7.079436612995528
],
[
1.9961681410123855,
1.4639298172435562,
6.61002636568012
],
[
3.2824458404736476,
3.646806130073978,
6.827964817905381
],
[
4.486110653649114,
5.819380933963801,
7.272555995794194
],
[
5.659582122278841,
7.860676851060188,
7.086938664158697
],
[
2.030027081704454,
-2.729392279716317,
6.929224084578588
],
[
3.452673711730067,
-0.5610042820715682,
6.51350068786603
],
[
4.433760324283253,
1.6506509731179728,
6.848772857252346
],
[
5.698098945128452,
3.5193974233158385,
7.167611396999025
],
[
6.927434209906804,
5.690187299903489,
7.262583179452509
],
[
3.31278160733696,
-4.77686891109769,
7.184863327940578
],
[
4.6560674148534735,
-2.561448368660049,
7.195764558101446
],
[
5.899166738855416,
-0.3512060178618284,
6.92460949713228
],
[
6.775517084442169,
1.1593022499602512,
6.962833452611421
],
[
8.144280738369403,
3.46183034501133,
6.928861391339218
],
[
4.686177814701042,
-6.919201591818371,
6.9049649404474245
],
[
5.84111848446673,
-4.84547560451109,
7.410322959698192
],
[
7.034653842452574,
-2.659869699565329,
7.27837988355004
],
[
8.404852081964085,
-0.6215485116230619,
7.300089780417305
],
[
9.45701973713771,
1.5545825860069296,
6.908359461027114
],
[
5.825129103545746,
-9.088230001751752,
6.805562295264807
],
[
7.093600665577107,
-7.015317712903016,
7.03971005789763
],
[
9.424600354822052,
-2.718745896187956,
7.170765528848152
],
[
11.967612963957489,
0.06738427764655225,
6.955074776782572
]
] |
[
true,
true,
true
] |
C49
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 49
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__1387",
"CA-9_training__19609"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4464506349129841506818264
|
446450634912984150681826472789258093555087583722751897453315925386585703420351941943928597889164802104974996757859405353603469745394881555105607213003973
| 2025-04-16T17:32:32
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -500.83081
|
[
[
0.45911528,
0.61752755,
-0.8379682
],
[
0.22690227,
-0.32375257,
0.24831655
],
[
0.2448089,
0.16529169,
0.90110116
],
[
1.93261811,
-1.25045327,
2.81674929
],
[
-1.18344243,
1.34866343,
0.2371279
],
[
0.90597981,
0.89041123,
-2.21020586
],
[
1.22328048,
2.69311128,
-3.48179087
],
[
-1.62143575,
-0.97601351,
-1.69168247
],
[
-3.22634131,
-0.80670551,
-0.32832152
],
[
2.50025079,
0.41634813,
-1.66361034
],
[
-2.90016903,
-0.34269193,
2.87861543
],
[
2.06438525,
-0.0593407,
1.22505055
],
[
1.4846217,
-1.67863473,
2.79092312
],
[
-0.84913314,
1.09775553,
-0.9986486
],
[
-0.33526592,
-0.04203392,
0.49876657
],
[
0.47858326,
-0.35901392,
-5.12333457
],
[
-2.73371516,
1.48427833,
3.47617966
],
[
-0.05702647,
1.28272716,
0.28132649
],
[
-0.79570825,
2.00888244,
-1.94482081
],
[
-0.29868369,
-0.8693727,
2.2206139
],
[
3.53827191,
-0.31968154,
0.92416247
],
[
-1.33958669,
-2.83708778,
1.30708125
],
[
0.12664265,
-3.41388291,
1.43423878
],
[
-2.04279016,
-1.93395265,
-0.41178755
],
[
-2.70703735,
-2.02327484,
-5.43610789
],
[
1.58959737,
0.53429473,
1.68276204
],
[
1.1102391,
0.84015665,
-0.69153225
],
[
2.31941308,
1.57132576,
-0.10650439
],
[
-2.20767231,
-3.11937129,
-1.28033051
],
[
-0.53947212,
2.00516823,
0.01809906
],
[
-0.37553876,
-0.75749057,
-1.21427146
],
[
0.61721062,
1.94391739,
-1.75363851
],
[
-1.39813611,
2.10129797,
1.7992177
],
[
5.04704069,
-1.79827625,
1.11052705
],
[
1.36016076,
-0.95795787,
-0.78633272
],
[
-0.52664576,
2.22966194,
-2.90461618
],
[
1.69951339,
-2.04687878,
-2.22586497
],
[
-0.35944122,
0.38218553,
1.92547108
],
[
0.19010539,
1.87902742,
1.56899275
],
[
0.99003665,
1.05664145,
1.152315
],
[
-1.57098021,
-0.89370187,
1.88320816
],
[
0.10422658,
2.0358143,
-1.54796782
],
[
2.07813128,
-1.63205838,
0.94362859
],
[
-0.37124329,
0.35134304,
2.33387686
],
[
-3.03003059,
0.72144992,
-2.08102062
],
[
-3.87885447,
1.939456,
2.31044124
],
[
-2.1808964,
-2.52428181,
-0.71391276
],
[
1.57408285,
2.33672622,
0.06206016
],
[
-0.49331731,
-1.06717042,
-0.07883727
],
[
3.6059318,
-2.79354105,
-3.96976036
],
[
-0.63750951,
2.25596131,
0.66917217
],
[
-1.62719258,
-0.87205213,
-2.26310099
],
[
-1.29385162,
-0.28468076,
1.12711961
],
[
-0.19910897,
-0.16110483,
0.183692
],
[
4.20520062,
1.89467611,
1.88855465
],
[
-0.89607057,
-1.93967531,
3.84660864
]
] |
[
[
1.663835179698477e-22,
-1.0675619780960724e-24,
1.2506756865504133e-23
],
[
-1.0675639480718117e-24,
-7.681146939387789e-23,
7.498179915374469e-23
],
[
1.2506731302770787e-23,
7.498184421683952e-23,
-6.691900558812955e-26
]
] | null | null | null | null | null | null | 6.401013
| 2.911756
| null |
CO_4628845119989601259950159
|
4628845119989601259950159206320963873139280134121756559675287883184996603239626385507932156398960444516907057714252837710959507899554708269611602889528987
|
11019195171378260649590843520211117638821609914662402713034626097834375365009330966635431248039990059251116403342882003825300092550938494717725471715392182
|
[
[
17.36551637,
0,
-2e-8
],
[
0,
17.36551638,
-2e-8
],
[
-1e-8,
-1e-8,
6.52896665
]
] |
[
[
12.287144059469858,
10.464410496544463,
5.65845257964771
],
[
4.923178069868938,
10.023481982748782,
0.9383018719442542
],
[
4.883340705651646,
8.896260091204553,
1.8449749016972101
],
[
5.922974921832201,
7.082378069388425,
3.688983859540333
],
[
6.8399325328221,
6.362381530931556,
4.655990676796988
],
[
4.9165696147109434,
9.756442183815466,
6.098399824798764
],
[
5.414005185554693,
7.5933719373971265,
1.4531881322057107
],
[
6.239307427590944,
6.864801869950662,
2.353355894002088
],
[
8.146934925343606,
5.944304640946988,
4.182054945339701
],
[
9.121160188882437,
5.921082429005839,
5.1658598135733715
],
[
5.764475855565404,
7.516213640959209,
6.489284097723159
],
[
7.2761965065481675,
6.006242231800525,
1.8440379302658543
],
[
5.112244429851837,
8.201424621080804,
4.121056377776281
],
[
8.399221843911649,
5.7556533139459045,
2.7952835600927926
],
[
11.296959364018878,
7.047678465300769,
5.59041774890553
],
[
6.602737810736647,
6.480733253418219,
6.133784997761789
],
[
7.557294206054783,
5.867341199060771,
0.4315220459515187
],
[
9.739355210513779,
5.959190364456803,
2.3089733468103524
],
[
10.724977462441961,
6.446954028958114,
3.2955729386169237
],
[
12.115600196119992,
8.111703595356708,
5.090517556440357
],
[
8.840958376464014,
5.929154439919957,
6.513959215537123
],
[
9.920340360812215,
6.285296183109337,
0.9126491034987656
],
[
11.547824743560817,
7.615829889386804,
2.803873324007548
],
[
12.335116301371801,
8.383523767795667,
3.745583462545731
],
[
11.082729505408553,
6.953947924727899,
0.5348145368711167
],
[
10.412673930083566,
6.334352198238241,
4.665578721398706
],
[
4.796126391623608,
9.224895887671353,
3.2346509585657004
],
[
5.428606806400503,
11.274487183140398,
1.413192461727423
],
[
6.215853390352741,
12.201051401187145,
0.5080846205197733
],
[
12.627053901970298,
9.666120316939999,
3.336309114338093
],
[
12.292069095683953,
10.756148048051914,
4.276661751051708
],
[
12.442662683525374,
9.884896651356145,
1.9680560331032675
],
[
11.40902269069234,
11.746811859541442,
3.775748265006793
],
[
10.431396387861602,
12.383283213463184,
4.692420928550355
],
[
12.350437545602865,
9.150108334908674,
6.064581010192104
],
[
11.922459018249995,
11.113179422223688,
1.562300015441885
],
[
11.228628145803924,
12.04315856634969,
2.431030867947612
],
[
9.215913220244618,
12.782890662688311,
4.189078406816568
],
[
8.118961334544691,
12.902256011196299,
5.124820746305102
],
[
11.750796028833923,
11.321510919653054,
0.095919895227921
],
[
10.162623696477953,
12.770285906224009,
1.8385710195062874
],
[
9.046515909623446,
12.813108052550891,
2.804891578541313
],
[
6.762599547090271,
12.703840573937152,
4.627999814339998
],
[
5.978250225828524,
11.984874157946074,
5.572723531537091
],
[
10.895708616187958,
12.300529232227445,
6.1080035331866505
],
[
9.94070160313835,
12.808445935993726,
0.43789757114613076
],
[
7.725829491590681,
12.892085900744044,
2.372409891040406
],
[
6.658841283496544,
12.388994213030111,
3.2592872249540576
],
[
5.253128431423171,
10.838319065406765,
5.1436128808224515
],
[
8.415235632669406,
13.124517089438754,
0.0648721795648986
],
[
7.449058241132968,
12.698104228503109,
0.9771578357582731
],
[
5.721511142504947,
11.475357582047623,
2.8257407289838894
],
[
5.192310922160062,
10.543774382460793,
3.728195263143232
],
[
5.15947602735159,
8.441881798402525,
5.556900977622296
],
[
11.590384674189377,
7.812796350863624,
1.4044076687004703
],
[
12.33437861862487,
8.929801761225114,
0.8803687113412044
]
] |
[
true,
true,
true
] |
C56
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 56
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__2237",
"CA-9_training__13100"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4471794558448699500305717
|
4471794558448699500305717682403466646841121270535837341644240748657574102461728159130490528873907565071405807332788244572686698528808309007854409809626330
| 2025-04-16T16:51:12
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -194.563246
|
[
[
-0.74781358,
0.72721801,
2.84526851
],
[
-0.21119249,
-0.94071416,
-1.0640782
],
[
1.69566502,
1.27971882,
-2.04767895
],
[
-0.72804775,
-0.23906805,
3.66903654
],
[
0.96932595,
0.9001391,
-5.00453071
],
[
0.10989382,
0.83295155,
-2.93994242
],
[
1.10666374,
-0.41053203,
-3.11363389
],
[
-1.49027843,
-0.64992895,
1.39225919
],
[
1.48129632,
0.23034943,
-6.41864187
],
[
-1.19701142,
-0.88165236,
3.99264075
],
[
1.11181217,
-0.95749502,
-2.17528855
],
[
-0.05182568,
-0.1552786,
-1.08443805
],
[
0.39925644,
0.73922837,
1.21096463
],
[
-0.49348317,
0.75336229,
-0.90658241
],
[
0.18967572,
-1.31656583,
1.03497159
],
[
-1.11069624,
0.03530313,
-1.0798385
],
[
-0.0367503,
-0.73616004,
8.32454494
],
[
-0.82864454,
-0.60572039,
1.079907
],
[
0.33941305,
0.82412446,
-1.03175763
],
[
0.41262716,
0.15909212,
4.22670783
],
[
-0.43538359,
0.4624361,
1.69236113
],
[
-0.13552622,
0.9575914,
-2.38260823
],
[
-0.65328056,
-0.25312613,
-0.09258042
],
[
0.3043119,
-0.75525578,
-0.12712423
]
] |
[
[
2.0906109370336725e-24,
3.7948640892027915e-26,
-8.560479422019557e-24
],
[
3.7948600959161727e-26,
1.293100299301748e-24,
2.0202583409066124e-31
],
[
-8.560475105981472e-24,
2.02087730296235e-31,
2.0566622752305814e-20
]
] | null | null | null | null | null | null | 8.357113
| 2.783276
| null |
CO_1067688720180524384748262
|
1067688720180524384748262960259969058420094913214039845761878150410749523686403646825686342258696453883636544473403631885008974354950145048197045315282676
|
8068851681133990996793098548867959887723197859736269734937521572898535521456822479892057400263225183237614726832887428062165214574996400444725470092184948
|
[
[
10.05563493,
0,
-3e-8
],
[
0,
10.05563493,
-3e-8
],
[
-9e-8,
-9e-8,
30.85571383
]
] |
[
[
4.997666346295148,
5.312024599913315,
0.4325600502820528
],
[
4.729463184597741,
4.511635004053602,
24.875510821967204
],
[
4.2958340469807155,
4.026019742193716,
22.31470441815932
],
[
4.772540031528945,
4.134265442178947,
19.651870506513536
],
[
4.7284563363206935,
3.4839579856148335,
17.17924109256109
],
[
4.661653141119679,
3.6420657579772535,
14.550488243984704
],
[
4.477718893232454,
4.125554267855267,
12.035247703381968
],
[
4.846036194420836,
4.2072858729822995,
9.376826159216343
],
[
4.899202354847856,
4.4105798473364395,
6.8311871865911336
],
[
5.403206170342575,
4.76190292430801,
4.197591840006881
],
[
4.8696567020712225,
5.3105575795572415,
1.7271753957336116
],
[
5.08454061451799,
5.32359463149777,
28.724627822094217
],
[
4.909088294780268,
4.732072819170171,
26.17988582812336
],
[
4.5432837107131965,
4.141943309943386,
23.67340306852262
],
[
4.499078443387722,
4.236546429417029,
21.02623954129733
],
[
4.9632359002423945,
3.7592300830544048,
18.469021962861795
],
[
4.762967983276204,
3.5746851568647626,
15.814285210532477
],
[
4.697798325596218,
3.9558608996472953,
13.313532353195257
],
[
4.623030262894244,
4.0731548607702255,
10.748412934838868
],
[
4.749478974888023,
4.193694982235486,
8.089276772946752
],
[
5.1871162029234394,
4.489234625286183,
5.544613765127747
],
[
5.088421360142715,
4.943428053967203,
3.014090389298107
],
[
5.110371633981017,
5.080305587209365,
27.388063209054405
],
[
4.987547777504005,
5.500614729079457,
29.965876975623203
]
] |
[
true,
true,
true
] |
C24
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__1325",
"CA-9_training__39467"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4473873444871157331254688
|
4473873444871157331254688319819772588836164262836543220512145634186736390465844337302451758845824520796799610924595482499083832565260921683106071392625534
| 2025-04-16T20:05:02
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -500.631459
|
[
[
-1.96191527,
1.47694072,
1.50468962
],
[
-2.01608932,
-1.45029745,
-1.63887851
],
[
0.33870105,
1.53475989,
3.51661403
],
[
0.75119593,
-2.64692612,
-1.57528142
],
[
0.91269496,
-1.31799635,
-2.51396472
],
[
0.80132644,
-0.65175649,
0.3857406
],
[
2.01978526,
-2.12894368,
-0.50128861
],
[
-2.70655103,
2.47914761,
2.54910108
],
[
1.26497526,
2.25627671,
0.56805164
],
[
0.46436427,
-0.37553872,
-3.7062799
],
[
-0.47652271,
0.10202842,
1.43400166
],
[
-1.24637553,
0.80897339,
-1.41446286
],
[
0.1861654,
-0.94886282,
2.5025824
],
[
2.01118497,
-1.47574308,
2.25757705
],
[
0.41372586,
0.33361701,
-2.86754272
],
[
-1.99510081,
0.80994011,
1.72682818
],
[
1.57623251,
-1.48295463,
-3.00543512
],
[
-0.91123112,
1.82591298,
5.21664391
],
[
2.80153038,
0.08074245,
-4.55935452
],
[
-1.91741321,
-0.26669003,
1.82761103
],
[
0.79500586,
1.05002912,
0.217158
],
[
-0.78580866,
-1.2310606,
-2.42274948
],
[
-1.6511543,
-0.73504032,
-2.94182272
],
[
0.86725643,
0.6109026,
2.9021472
],
[
-0.32074461,
-0.08827449,
1.40640474
],
[
-1.39258217,
1.39579656,
4.65339739
],
[
-1.01764443,
2.32754801,
-5.21978053
],
[
1.41426075,
-0.9840441,
-1.05781078
],
[
0.62788219,
3.37663161,
-2.43533424
],
[
-0.97561441,
2.19247697,
-1.50435484
],
[
-0.23197129,
0.80814085,
-2.68450793
],
[
1.47146875,
1.88251486,
3.22231065
],
[
2.00373306,
-1.39094474,
3.54106779
],
[
-0.73579068,
1.14771892,
-3.01491763
],
[
-1.00096435,
-2.05066851,
1.41046084
],
[
-3.22374409,
0.43110633,
1.65390675
],
[
3.7069857,
-1.95975187,
-2.14206253
],
[
0.41928292,
-0.44056253,
-2.59196702
],
[
-1.53368422,
-1.93171516,
-2.25677367
],
[
1.9963862,
-0.20686218,
-0.56170733
],
[
-3.95842916,
1.34932877,
-3.31535453
],
[
-0.62601016,
1.04578652,
3.55414888
],
[
3.62256035,
2.64207234,
0.54259278
],
[
-2.00718505,
-2.95549968,
1.46604773
],
[
0.13395158,
-1.21266739,
-0.01861093
],
[
3.49816262,
0.13591583,
-1.53325267
],
[
5.33069044,
0.71620729,
-0.50467889
],
[
-3.13752049,
-1.82566695,
2.73255706
],
[
0.8756108,
0.1700977,
2.6278582
],
[
-2.30511365,
0.43134521,
1.80605153
],
[
-3.2556298,
-1.19234122,
-0.46340704
],
[
-0.73277522,
0.92158107,
1.94330114
],
[
0.24846346,
0.21533053,
0.30737642
],
[
0.8603447,
0.89945475,
1.13601326
],
[
-1.04910546,
-0.60565304,
3.05218192
],
[
1.75866771,
-3.90193959,
-5.21283348
]
] |
[
[
2.8622891479110625e-22,
3.711201056211908e-23,
2.825102211073755e-21
],
[
3.7112009250659604e-23,
4.9758013954007405e-23,
9.700151099635569e-22
],
[
2.8251027881955183e-21,
9.700146825982898e-22,
-5.707111485376661e-23
]
] | null | null | null | null | null | null | 6.744752
| 3.306903
| null |
CO_8880566415177418463651220
|
8880566415177418463651220633738417962470830821614860745115695939247323079910201338022768286870535205796851678725276266694677898854439251190619413318399531
|
12758473925818524334864570347144457664483712764495258882718226668056978968645229699334288487815917465448935028743134099022068170029942220178951206134484259
|
[
[
17.36551637,
0,
-2e-8
],
[
0,
17.36551638,
-2e-8
],
[
-1e-8,
-1e-8,
6.52896665
]
] |
[
[
12.016504396737362,
10.501145162271541,
5.862709212293021
],
[
4.896685758923751,
9.85916008924577,
1.0274916045623392
],
[
4.948330803288672,
8.726807208645978,
1.8889614641939019
],
[
6.256097101137741,
7.086265339975411,
3.8552614272354027
],
[
7.107422263967191,
6.407461195607685,
4.8258776531533245
],
[
4.780649544387,
9.599504455283375,
6.125031153653069
],
[
5.593596751018154,
7.578065276631515,
1.458166142638795
],
[
6.434724882655177,
6.782902795158982,
2.4156994947498687
],
[
8.27377092009376,
5.6484780331492495,
4.354869510896513
],
[
9.382328871965411,
5.668020141746534,
5.403280005590299
],
[
5.82187792711527,
7.3913076592403035,
0.039642368618742096
],
[
7.5592714412602495,
6.062527690476747,
2.0562041441887415
],
[
5.316953825300663,
8.030966969601701,
4.258264962314576
],
[
8.564534613345439,
5.710563229497681,
2.927209427036227
],
[
11.580320308767895,
6.85978270945071,
5.814126262091182
],
[
6.926036317603454,
6.551248363768599,
6.187912285395726
],
[
7.799198627165661,
6.07994999417789,
0.6964942808483173
],
[
9.966149548760711,
5.70747303663885,
2.417303332578853
],
[
10.83191709039007,
6.269494774798944,
3.518189482321529
],
[
12.312177146457604,
8.065770067629838,
5.319117440797307
],
[
9.116235162350971,
5.723839344562788,
0.22589302315559448
],
[
10.24890964895004,
6.002064089645539,
1.1349647922867059
],
[
11.848882538710924,
7.26886027285429,
3.0414555650389428
],
[
12.201229906463478,
8.297653372911274,
3.907018561607394
],
[
11.395805800993475,
6.71010672687643,
0.6350909115890665
],
[
10.736280327380008,
6.024474282867808,
4.834356426665385
],
[
4.901495656020677,
8.97810862987293,
3.3957025460361185
],
[
5.1399497259385365,
11.16061784529051,
1.5357986864077025
],
[
5.923925514865174,
11.893099842602151,
0.6419930743054941
],
[
12.092346903778035,
9.64358300213819,
3.554061709028346
],
[
11.736854464546235,
10.672040426605529,
4.522794653939711
],
[
11.928543894312865,
9.975938149209208,
2.1323952820546825
],
[
10.8424161071276,
11.768525353502541,
4.043516596312144
],
[
10.03781095282352,
12.402912845288009,
5.071622463247379
],
[
12.376065226997865,
9.22337553202434,
6.295392777930339
],
[
11.61168834192816,
11.283340470281098,
1.687507967740871
],
[
10.711321221259137,
12.030917787074975,
2.7141378311654685
],
[
8.799214456613498,
12.973454108281496,
4.541986029822801
],
[
7.740093001095121,
13.141439776940368,
5.42560775902415
],
[
11.331362891189144,
11.444912883530224,
0.3221922034885844
],
[
9.63750211569396,
12.70359311894997,
2.2637103638036202
],
[
8.521937696120395,
12.95378644767816,
3.0513191334000584
],
[
6.394991535618781,
12.53303752228499,
4.799328779250735
],
[
5.672466752138986,
11.844551408011057,
5.707072886263584
],
[
10.324045194155444,
12.374195315096927,
6.441603500459608
],
[
9.31334766460417,
12.792261100437717,
0.8522807693954924
],
[
7.126530760768158,
12.901445566557626,
2.5061948167656607
],
[
6.244698376927713,
12.38563867412243,
3.3752263300672665
],
[
4.910987644572518,
10.669923221878772,
5.155912409944376
],
[
8.088940705606943,
13.019541674382724,
0.2366562786174115
],
[
7.0310336206369355,
12.731191441251987,
1.1277098005012904
],
[
5.3655762313171245,
11.341359179646146,
2.8797108654083785
],
[
4.878449184010624,
10.354350114096091,
3.797084153668016
],
[
5.120615127369805,
8.24781503285564,
5.647438746033108
],
[
11.988294816566437,
7.613568727365428,
1.5852647455326339
],
[
12.16100911710083,
8.997428117440258,
1.251426926785446
]
] |
[
true,
true,
true
] |
C56
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 56
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__2775",
"CA-9_training__5947"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4462434078717843607426964
|
4462434078717843607426964461057081418595225044683628668961713679233575640578597223038409027254246320493694628618812732993142375767636896127320707280469290
| 2025-04-16T16:47:26
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -604.802519
|
[
[
-1.63686178,
4.00272136,
-1.26844881
],
[
-1.36365299,
0.42615984,
0.13753268
],
[
4.38439848,
2.67647105,
-1.87230309
],
[
0.2180384,
-0.97419915,
-0.20078567
],
[
0.4983651,
-1.4349845,
-0.61102828
],
[
2.47246329,
2.74187748,
-0.39968803
],
[
0.35932671,
-0.84259606,
0.14933463
],
[
1.04478004,
-3.61545869,
0.59743515
],
[
-7.46395623,
-1.20882795,
1.33066171
],
[
1.58357772,
0.77147746,
-1.85033581
],
[
0.58449101,
-1.94637802,
0.3855445
],
[
-5.75826768,
-5.23069698,
0.80682748
],
[
-1.18583145,
-0.17649531,
2.30312801
],
[
-2.26828931,
2.26335656,
-1.50056568
],
[
2.96333737,
3.49785913,
0.14069007
],
[
1.60722693,
-1.0514017,
0.64416862
],
[
0.22788793,
1.52057874,
-0.79632942
],
[
0.8143304,
-0.05425526,
-1.07128968
],
[
-1.24601793,
3.03203758,
-1.11218465
],
[
1.89442911,
-0.98549621,
0.45861686
],
[
4.27436077,
0.13365803,
0.56615246
],
[
-0.00458773,
4.37372471,
0.99571063
],
[
0.10408028,
2.63395619,
0.53056504
],
[
0.18834221,
-5.05073462,
-0.86256172
],
[
-1.30080244,
-0.71861088,
1.88779804
],
[
-0.6842943,
-0.72352726,
0.93787258
],
[
3.04485421,
-0.09078454,
-0.13124818
],
[
4.20623596,
-3.71609292,
0.28203493
],
[
1.43206593,
1.13533694,
1.53142724
],
[
1.45382314,
-1.34854954,
-0.50091859
],
[
-0.33122132,
0.1999252,
0.24534059
],
[
1.68172396,
2.34088899,
0.87193035
],
[
-1.41943532,
0.01715021,
-0.58640655
],
[
2.77445737,
0.70256934,
-0.16090343
],
[
-0.28633452,
1.53130642,
-0.60366444
],
[
-5.25603229,
4.44808464,
-0.00744254
],
[
-2.1004481,
1.23182532,
0.17540697
],
[
0.97019843,
1.39161909,
-0.27082144
],
[
0.01515163,
-1.29990508,
-0.28879161
],
[
0.40576819,
-1.71883884,
0.04590431
],
[
2.64134574,
3.32795191,
1.72999294
],
[
-4.98832503,
-1.65858699,
-0.20459331
],
[
-0.90091782,
-0.3549902,
0.42258664
],
[
-0.41117874,
-3.69245102,
-0.02749171
],
[
0.12742833,
-0.37742452,
0.42953204
],
[
1.75791266,
-2.04307956,
-0.86348325
],
[
1.40646171,
-2.36946987,
-0.79825179
],
[
2.43642533,
1.08956304,
-0.23153272
],
[
-2.82387411,
-3.3951894,
0.49236042
],
[
-1.81191421,
0.11226524,
-1.45811476
],
[
0.61402515,
-0.76217033,
0.10566263
],
[
-2.45686221,
1.75873723,
-0.49603668
],
[
-4.53736007,
3.15205354,
0.65564069
],
[
0.06646778,
-0.32640549,
-1.29923544
],
[
-1.03218331,
0.20869389,
0.44446695
],
[
-3.23650886,
1.0751047,
0.12277722
],
[
0.77687521,
-0.1134254,
0.01051328
],
[
-1.02337147,
1.4338143,
-1.26844014
],
[
1.65721082,
-5.35716167,
0.2209645
],
[
1.96845345,
-2.5289774,
0.37369647
],
[
0.98862099,
0.94943067,
-0.79558363
],
[
1.83226969,
1.1290804,
0.18423092
],
[
1.77075014,
-5.20236238,
-0.36810429
],
[
1.32810014,
1.45575538,
-0.72024281
],
[
0.4622337,
-0.92176141,
0.45962225
],
[
-2.26057272,
1.17560511,
0.62767007
],
[
3.92924858,
-1.90803388,
-1.49948565
],
[
-2.71536799,
-0.08571922,
0.9903125
],
[
0.28034429,
0.61606288,
-1.606381
],
[
0.06309168,
-0.71541836,
2.26796017
],
[
-2.80650982,
5.44371205,
1.17067567
]
] |
[
[
4.484670439761612e-22,
-3.767912559100287e-25,
9.896642171401443e-27
],
[
-3.770849523086341e-25,
4.885861344643959e-23,
2.526747966578346e-24
],
[
9.898318465290619e-27,
2.52660927852811e-24,
7.973297580742393e-24
]
] | null | null | null | null | null | null | 7.821049
| 2.984626
| null |
CO_1143592545216746857831296
|
11435925452167468578312965285358585911369126267315846499207937214240778093447414194900772805824662358880465165328742969236779826401805781787915888313884822
|
11478926880355053446416912664722338901107533628436141662075361806273798457879972334299984144985767094430957166175546340816442421883160081315314084595763407
|
[
[
14.38210956,
-0.12806844,
-1.7e-7
],
[
-0.12652036,
14.68266368,
-3.6e-7
],
[
-2.1e-7,
-3.7e-7,
15.12901014
]
] |
[
[
1.470354237798206,
0.836122671385078,
7.498257516948838
],
[
14.323984701318535,
4.283590919765589,
7.09691141664621
],
[
9.398588706681227,
14.011077763997902,
7.452320278448645
],
[
8.950923361860587,
9.135550871484158,
7.240113343157048
],
[
9.563952709859445,
4.231167170386253,
7.060561607742429
],
[
4.558042492009313,
14.062477197103387,
7.63571812992052
],
[
4.775608845807788,
9.142789580166928,
7.300487221112181
],
[
14.139791356449011,
9.124888510912085,
7.091417048336726
],
[
5.063363674496687,
4.273340402466796,
7.134488661197348
],
[
13.126809945618577,
8.187763907817866,
7.157107699505005
],
[
13.368124241589177,
3.3070101976137565,
7.1106862646424736
],
[
8.519095360437667,
13.15094308180131,
7.714994571679552
],
[
8.669576144629604,
3.2271924385950714,
7.150344753906426
],
[
3.728394370911767,
13.005117764318474,
7.686774036463311
],
[
3.773719967048964,
8.140123250716414,
7.3343049829383675
],
[
13.212554410376251,
12.935902684310431,
7.246244229634395
],
[
3.9685595005829826,
3.3127191330538994,
7.348856181407796
],
[
14.18203708673925,
13.933833994591915,
7.428105183000486
],
[
4.910894469719522,
5.710931346449324,
7.28032472088051
],
[
10.967295675256613,
4.173126631689063,
7.08111162932935
],
[
5.967606719470486,
14.124343660426689,
7.5869331053293285
],
[
6.3155452655678,
9.086142653099229,
7.3545652455519335
],
[
6.421098636461611,
4.349840627194665,
6.981460672172497
],
[
1.330347249490786,
14.150625362409473,
7.580661883229245
],
[
1.34732923034001,
9.123523355078197,
7.102857759853011
],
[
4.74652534311767,
0.8917255224536229,
7.459265629592588
],
[
1.3571860291678923,
4.373439645122437,
7.206462245872397
],
[
14.30201045885617,
5.819983056260227,
7.13757800704724
],
[
14.322644447629088,
0.6976742765845209,
7.221996496602826
],
[
9.239162902442079,
10.579073295701527,
7.4317343207749325
],
[
9.623324579705677,
5.6252406310977054,
6.7081507979138895
],
[
9.462358180410547,
0.7305114455270413,
7.314350386388513
],
[
4.707650388645045,
10.617691920152879,
7.4855151309169505
],
[
14.23430865039564,
10.485719780667852,
7.221989297315959
],
[
10.519322838561333,
8.899359563382866,
7.107698938191089
],
[
13.305959585664082,
11.407549502634575,
7.222875391919003
],
[
13.443125927879404,
1.749597879983667,
7.142134975464825
],
[
7.02136866159692,
11.680931384472265,
7.816971870045497
],
[
7.383788249771419,
6.940088143784501,
6.930332560906118
],
[
7.136931237648013,
1.963154605297973,
7.551942562167498
],
[
2.2363720321702036,
11.558289406135536,
7.172796077274656
],
[
2.480885484345916,
6.725988720258041,
7.395104440242832
],
[
2.3855416840660366,
1.9080574705050093,
7.402804772310979
],
[
11.929270850310514,
1.8299323046219793,
7.218470681725738
],
[
10.687570716313406,
10.42969902512913,
7.204754675624982
],
[
10.910945830905025,
0.8503073105917287,
7.240204902783655
],
[
6.114911936988427,
10.680675299660434,
7.667841167804823
],
[
6.299980008856842,
5.896463642964897,
7.041622052111365
],
[
6.208337185256346,
0.9918454712676853,
7.479774495673694
],
[
1.3492687154760135,
10.56654143762529,
7.271713968082465
],
[
1.4111003700111837,
5.843741106230882,
7.258273773596812
],
[
11.124487026523548,
5.543782452745889,
6.841826176740347
],
[
13.394494238752772,
6.731972838349218,
7.040627516288194
],
[
11.93212718877807,
6.614741658580778,
6.962068336147711
],
[
2.4257269292990515,
3.3899392485972255,
7.264943143339864
],
[
8.517015258815247,
11.665180364196512,
7.741953899196797
],
[
8.619635760078285,
6.474352048494729,
6.559140175648383
],
[
8.597661318647496,
1.7826828713461722,
7.497085514707567
],
[
3.7032157897783304,
11.650564975901222,
7.387237975449135
],
[
3.870308642888849,
6.732835625293625,
7.331009615437672
],
[
3.8081322749323583,
1.864192480551197,
7.490802341162875
],
[
11.696255168381537,
11.378646172575246,
7.193124818730801
],
[
11.77181837193732,
13.001938785058119,
7.227541309148788
],
[
11.912095143716394,
3.210411650368578,
7.238992242456035
],
[
6.991731305905095,
13.176157490508311,
7.730782619269103
],
[
7.592117340688819,
8.38971232511431,
7.1775234526107745
],
[
7.211415436525257,
3.3863780187825396,
7.373735192566604
],
[
2.3095654694962993,
13.097175468222714,
7.430333849733278
],
[
2.314249557712834,
8.172307436456128,
7.4265971054346505
],
[
11.641370105962688,
8.051296017390582,
6.866232530514243
],
[
10.85873109519771,
13.920720817301865,
7.178077150156601
]
] |
[
true,
true,
true
] |
C71
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 71
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__5033",
"BB_training__16855",
"RR_validation__1849",
"CA-9_training__39105"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4465236379331587942161406
|
4465236379331587942161406194173345480838370568853054601194022672042886633686601825988721822017438487117631801016391772829643248865774166318823159703911965
| 2025-04-16T15:45:10
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -375.212175
|
[
[
-0.90224567,
1.46070229,
-0.69199611
],
[
0.07176762,
-0.12593252,
0.4526371
],
[
-2.22444332,
-0.99461688,
0.14059244
],
[
1.47101547,
-1.59531045,
-0.10993057
],
[
-4.59639526,
-1.14992956,
0.78470924
],
[
2.92565084,
2.98000432,
2.41458489
],
[
0.26573059,
0.73431546,
0.66648838
],
[
2.96384332,
1.76915937,
-3.04897625
],
[
2.215099,
-0.36668446,
2.22311803
],
[
-1.11672747,
-3.70895028,
1.21397596
],
[
1.86995434,
-0.80039291,
0.30669039
],
[
0.76271703,
0.69978334,
-0.17521114
],
[
-1.18655787,
-0.05150678,
0.29914667
],
[
-0.39444286,
-0.04641602,
-0.3448427
],
[
-0.30302115,
-0.23845397,
0.17569596
],
[
-1.47572359,
-0.82039425,
-4.65546244
],
[
-0.88619241,
0.58535282,
2.61258194
],
[
2.38267413,
2.90847236,
-2.24498969
],
[
1.83103589,
-1.57271372,
0.22992744
],
[
-0.78409375,
0.87563223,
-1.00208578
],
[
-0.46720711,
1.19251513,
-0.83218823
],
[
-2.48804752,
0.19343072,
-1.76704127
],
[
0.15112963,
-2.39012628,
4.21464514
],
[
0.73092832,
-0.08567934,
0.44541907
],
[
2.34014065,
0.0454673,
0.86050307
],
[
1.02677549,
-1.40790831,
-1.93050466
],
[
2.56839773,
-1.10521518,
2.98126709
],
[
-2.53562689,
5.14987185,
-0.37026604
],
[
-0.59074086,
-0.80186579,
1.70185865
],
[
-0.71951347,
2.7343481,
-1.04240828
],
[
0.31978995,
-0.25623932,
-2.85481613
],
[
-2.54885471,
0.98057082,
1.40950551
],
[
-0.1135181,
0.49478637,
-0.19662763
],
[
-0.21605303,
1.11322304,
0.723696
],
[
-0.2887959,
-1.60895321,
1.41762037
],
[
-2.1906142,
-1.35880974,
1.16245027
],
[
0.14763553,
-0.95810266,
0.95273679
],
[
1.07835736,
-1.73231938,
1.47537269
],
[
-0.54512285,
0.24937001,
0.01103432
],
[
3.65765401,
1.48398418,
0.5227296
],
[
0.77476752,
-0.08520793,
0.8492805
],
[
-1.80122509,
-1.20985252,
-4.42584512
],
[
-0.4616974,
-1.3836342,
-2.76601147
],
[
-1.71902957,
-0.78003956,
0.02004947
],
[
0.4708524,
0.80973065,
-1.06806379
],
[
-0.53675085,
1.08979191,
-0.5936312
],
[
0.25920249,
-0.25191009,
-1.20656999
],
[
-0.86665247,
-3.48938845,
0.23185912
],
[
1.32494992,
4.24640804,
0.05430205
],
[
0.34882394,
-1.41978069,
0.77390109
]
] |
[
[
1.5131515722080082e-20,
1.0946525253453506e-24,
2.456689315624015e-20
],
[
1.0947013218441442e-24,
-9.002931538093133e-22,
-1.2556140396534042e-20
],
[
2.456679710540712e-20,
-1.2556268881261874e-20,
3.744886484287672e-21
]
] | null | null | null | null | null | null | 5.752189
| 2.543268
| null |
CO_5962384189795346189842197
|
5962384189795346189842197854927794499648177208929093015412846335891218401574416534880152538600241757397329856125356019546064121119896969266857638425106611
|
3853063113401296999675168274583666759961556853536156502410304513142257285818044271323273594278306850162408497033620662829977611661764596507184371293027658
|
[
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] |
[
[
0.130599392214515,
8.329666720537475,
0.652714623971116
],
[
7.184622529850938,
9.651533962221515,
8.584553582321076
],
[
2.5317498579904196,
3.689050436126633,
9.280254079942813
],
[
5.8666547571715135,
4.155283302816538,
6.32096082951072
],
[
0.48749506836453504,
8.015213524020083,
3.913337990493159
],
[
4.702686587571333,
7.679336875976063,
4.82437907346268
],
[
2.7367418794162934,
7.000957549724198,
3.2023074674435494
],
[
6.73134609876001,
3.310893956999584,
1.7615121657695663
],
[
0.7169756872026596,
8.775645446895185,
1.7737551656850623
],
[
1.105020259019978,
1.5943315362194117,
9.579395833729025
],
[
0.271601897557382,
0.3159289223934165,
6.1623636075100165
],
[
7.481986039451424,
4.7627046017232715,
9.739629631829871
],
[
7.361623315350742,
3.9771675555147934,
0.794576329268883
],
[
8.131196326490207,
0.232657160996967,
4.697372535757248
],
[
6.0518838808440565,
9.220975677100888,
7.938631033900418
],
[
4.599761826090204,
2.684162738548302,
3.0193118640258594
],
[
4.344344258473993,
3.2971879193934415,
4.213085080619692
],
[
3.913696057079015,
3.403010282768985,
9.56891319465136
],
[
9.484224352771154,
9.47143396255881,
9.761183861582197
],
[
1.3928575389809676,
8.176397737140809,
2.929615784641046
],
[
2.2419493061324838,
8.903273106242432,
7.535352147533921
],
[
3.768371676056029,
6.890896133547909,
4.360808527749307
],
[
3.794943433731027,
2.4189862579559707,
0.40701980300734203
],
[
8.28233789083575,
9.534677173564711,
9.097819054542208
],
[
9.638991641019405,
3.754089275131304,
2.7142663075727955
],
[
1.0603940128043012,
3.353783720143619,
2.455403048416521
],
[
1.3134312968245245,
6.23016737195095,
1.1859838696538632
],
[
4.926272095649129,
4.915330683758334,
5.808544866268253
],
[
4.684626504240249,
9.277085929969575,
8.493629546349558
],
[
2.0133345810163497,
2.4189269132148996,
0.21984708911123702
],
[
3.5244028479318894,
2.6210979613934993,
1.9880585168547356
],
[
0.7613819382670934,
3.95252560090129,
3.5820357829532083
],
[
1.465114356955599,
0.0166629842416275,
6.7206837270406155
],
[
5.539525563924147,
7.916334695163791,
5.81527569884518
],
[
7.6782567817071765,
5.738618378403859,
8.844221592132785
],
[
5.846926027602437,
2.877372331197294,
2.4896305774105922
],
[
3.447124705569668,
4.377384592925729,
8.55634215142982
],
[
5.17412740487159,
3.5474617765819754,
5.248160169171605
],
[
3.494026333061257,
9.435555870488589,
7.741304874397739
],
[
9.175413202655283,
7.5800105637944215,
3.9767422515371185
],
[
9.173170191238137,
0.36025364936910653,
5.460730434106669
],
[
6.1443401900374734,
8.399782232391946,
6.9065882218405
],
[
2.119175527088592,
6.307579189841038,
2.2857570145306614
],
[
2.801666724566483,
0.4790135659260141,
7.000178375253469
],
[
4.146945666416977,
8.838431183878587,
9.667169802889152
],
[
0.514101493758643,
6.965072164445056,
0.5459847056664665
],
[
3.62054272716451,
4.467313355647167,
4.433758899920091
],
[
4.000638000980488,
5.65366418360735,
5.019240228257539
],
[
0.4504436688210165,
0.438434551125802,
9.637339779152626
],
[
2.1380544479580896,
2.8603442868818054,
1.6776070940807781
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__11543",
"BB_training__3631",
"RR_validation__241",
"CA-9_training__19687"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4467593574277066341781074
|
4467593574277066341781074468843124199038352802364335582701108938752425154010554289119204401381971980726580310670557341872545084088108941691350538913875363
| 2025-04-16T20:16:40
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -567.261087
|
[
[
-1.29946288,
-0.43957917,
-0.78138634
],
[
-0.36896605,
-2.23936391,
0.35870591
],
[
-0.72456698,
-0.15149943,
1.9996159
],
[
-0.97274208,
0.44192219,
1.94456553
],
[
2.08811293,
1.01223434,
-1.99660353
],
[
-0.73503694,
1.87886041,
-2.4225193
],
[
-0.24018854,
2.37672192,
2.99135527
],
[
1.94031182,
0.28392859,
0.35214207
],
[
2.42463038,
-2.83612354,
1.02859271
],
[
0.8719879,
-0.27483673,
3.71724145
],
[
-2.09873904,
-1.53893271,
2.56458535
],
[
-2.06431084,
-1.7798548,
-0.45122147
],
[
0.26147423,
0.12327066,
-3.79835342
],
[
-1.85223835,
-1.59168594,
-1.56946301
],
[
0.34297191,
3.05824175,
-6.11705676
],
[
0.25817371,
0.90727554,
-0.16982347
],
[
-3.37796054,
2.54521256,
1.26559843
],
[
2.43227649,
-0.90789482,
0.07585909
],
[
2.65188001,
-0.56979805,
3.94899905
],
[
1.51803618,
1.92235475,
-2.33370627
],
[
-4.20804792,
-2.63896974,
0.6327107
],
[
0.02204331,
-0.44983557,
-3.29600028
],
[
0.53265,
0.65592598,
-3.67869414
],
[
0.09153149,
1.70976791,
1.93636995
],
[
0.24949347,
-0.83660013,
-1.39841156
],
[
-2.27816395,
-3.64834927,
-2.19296756
],
[
3.37532463,
0.57849795,
-1.61838231
],
[
0.27020946,
1.46064487,
1.66011017
],
[
-1.37536715,
-2.95955238,
1.74149363
],
[
0.1950458,
1.18228243,
2.19379459
],
[
-0.37538341,
-1.20644978,
2.4429164
],
[
-2.12015177,
1.48698572,
-0.67427286
],
[
-0.42972288,
-2.54417137,
-4.75625513
],
[
0.66573532,
-5.06055118,
-3.54715693
],
[
1.33685415,
-1.90054322,
-1.40770805
],
[
-0.7791983,
1.85529526,
5.38688586
],
[
1.76973915,
-0.56774361,
2.05451179
],
[
-0.62286034,
1.8073402,
-2.07361676
],
[
-2.04777404,
0.04536422,
2.5052332
],
[
1.61575972,
2.56591207,
1.53046246
],
[
1.53687059,
-2.11365135,
-0.79153455
],
[
-3.86089469,
2.39798042,
-2.5833307
],
[
1.06236074,
-3.04547871,
-4.32227824
],
[
0.75190911,
-0.1776667,
-0.32223687
],
[
0.54087306,
1.12274925,
1.85632337
],
[
-2.83287331,
3.93009021,
0.37848003
],
[
3.34408684,
0.99942716,
-2.63239848
],
[
-1.26947001,
-0.64312499,
0.42464932
],
[
-3.56814081,
-1.06239986,
-0.61298707
],
[
3.13919547,
-0.0137172,
-2.39749439
],
[
-0.82605485,
0.60340813,
-1.29703898
],
[
-0.43928768,
-1.67346393,
4.20913945
],
[
-0.67445266,
-0.46384543,
-3.22859262
],
[
1.13812013,
-0.28405648,
-2.63730406
],
[
1.02545097,
-0.3363302,
4.96851856
],
[
-0.63160115,
-0.52530969,
-0.18091965
],
[
1.00208886,
3.88575265,
1.69576715
],
[
-1.16144602,
-1.95604002,
0.03180477
],
[
3.90871575,
2.85072162,
-3.58343052
],
[
-2.74468209,
-1.47256084,
3.69418714
],
[
-2.57195884,
-0.05736087,
2.66976072
],
[
3.88040366,
2.17959796,
0.805305
],
[
-0.61211786,
0.5029208,
5.85915989
],
[
2.91959995,
1.59653788,
-0.05168537
]
] |
[
[
1.0339789567187747e-23,
1.4571349237829753e-23,
6.379553395672555e-23
],
[
1.4571354511824868e-23,
-9.355897184129304e-22,
-1.2259005292454151e-23
],
[
6.37955725364714e-23,
-1.2258994012142726e-23,
-5.015119201592996e-22
]
] | null | null | null | null | null | null | 6.847544
| 3.490203
| null |
CO_1246865077075479746566808
|
12468650770754797465668082591322947578309543289710941004418594529234443719973802296983347810075875030241085966597153708221992805694464810873327917999366566
|
10332182987136599107146239132090482798906642910815922038135953928915661466899005817710537199488504799482747666314730725158969943070247733820524948310508988
|
[
[
16.4969479,
0,
-3e-8
],
[
0,
16.4969479,
-3e-8
],
[
-2e-8,
-2e-8,
8.53824737
]
] |
[
[
10.885756538963836,
8.538456632872368,
3.174483707761498
],
[
5.204751261821413,
10.054808082906252,
0.961253962249238
],
[
5.157717463478619,
9.991966414177238,
5.257282433354183
],
[
4.935333665116425,
8.857667134279989,
1.6651664599205314
],
[
4.8065863593311775,
8.775801844853836,
6.070815866925098
],
[
5.491943488112425,
6.4531734609744325,
3.2153458094782956
],
[
5.321662147060998,
6.272847458285653,
7.397851537021443
],
[
6.330039580355792,
5.587704639728264,
3.9048622217892675
],
[
6.382445919716718,
5.736116782057509,
8.148986174272135
],
[
4.909182044912573,
7.587352986560391,
1.0311400342921402
],
[
5.023105833011031,
7.6416317295874405,
5.241335724025101
],
[
5.588520253720448,
6.587036463256555,
1.8181108926460612
],
[
5.353053202574844,
6.439351321581642,
6.0437668732770025
],
[
7.626919096242732,
5.402612350189192,
3.2474726708853665
],
[
4.851595637033346,
7.397933199172061,
8.26143899025561
],
[
7.630031895408622,
5.365310266511747,
7.488147428005543
],
[
8.981049441987295,
5.3896412833386735,
8.210408614106907
],
[
6.377698939550075,
5.7266439212259534,
1.0658346908985017
],
[
6.294110049494821,
5.678942986540797,
5.263368160326384
],
[
7.589367097011676,
5.295536933484208,
1.849883502851818
],
[
7.611561750925782,
5.562484100740732,
6.0556515988086606
],
[
9.902029018197934,
6.25258129744753,
3.249087589309916
],
[
9.874957021734105,
6.244355909173097,
7.540193931435381
],
[
10.555030344958574,
7.293469751218585,
3.879518558248077
],
[
10.57337032182682,
7.312218027547356,
8.170475566295407
],
[
8.896672519124053,
5.635818654632099,
1.1403613763292306
],
[
8.748745367267295,
5.649172429194379,
5.347298273739086
],
[
9.965691898402394,
6.222620533960431,
1.7668451135774694
],
[
9.799480189170279,
6.351871471190024,
6.059552718617729
],
[
8.841879219952865,
5.546190235305795,
3.9055448501741674
],
[
5.016806476771589,
7.640056439348643,
3.8256206250186175
],
[
5.016182718575452,
8.68341827339903,
7.495375309270962
],
[
4.90583810857915,
8.86292272843302,
3.163179846970424
],
[
10.86732910805018,
8.548751872977924,
7.516352491926423
],
[
10.70852471189749,
9.793292848926095,
3.9099677365763386
],
[
10.79025668584768,
9.733140842828588,
8.101022981299185
],
[
10.787878665782245,
8.53884233494869,
1.7082883559047033
],
[
10.881025207445989,
8.427126808139613,
6.10315685913583
],
[
10.358690766395975,
10.975898996713667,
3.1727210685003806
],
[
10.101220251131334,
10.683729296144602,
7.3896232967004645
],
[
9.348186223071485,
11.904288823580648,
3.9195845339890325
],
[
9.363715119865018,
11.537350500626834,
8.275667707617316
],
[
10.74299344141158,
9.806135069560161,
1.1043719696635266
],
[
10.723680784549018,
9.650902904163145,
5.3286653310173335
],
[
10.269263619551774,
10.887954100638279,
1.7892882292833643
],
[
10.248782483921858,
10.737928866959345,
5.991209760253428
],
[
8.069802263364124,
12.03644917409875,
3.278522848401965
],
[
8.135152932838803,
12.01603567580039,
7.546545782469305
],
[
6.905888147631361,
11.79180751878653,
3.901683078434056
],
[
6.8046719383980045,
11.814885748841455,
8.273394744933912
],
[
9.31650829531861,
11.658448178067887,
1.1390432299845097
],
[
9.373747250867309,
11.79747850639635,
5.267923640101129
],
[
8.109364587171015,
12.01006527861435,
1.8991569468257075
],
[
8.102088598390035,
12.045578578387953,
6.12972404121328
],
[
5.804516274379013,
11.071627816178337,
3.0653125715502294
],
[
5.87095706199045,
11.082055196829073,
7.410383112941856
],
[
5.155133384921395,
9.991006130201814,
3.8220739179167986
],
[
5.3021945920940565,
9.992153647863244,
8.105923859416212
],
[
6.861102074935314,
11.714458945478068,
1.1556328782228165
],
[
6.924628842206176,
11.828251748030752,
5.271672276624259
],
[
5.893141016103705,
11.00649291997056,
1.7052593316814242
],
[
5.742202841196797,
11.058316917038283,
5.963186300790542
],
[
10.64035718549319,
7.278156796119771,
0.9549971297411447
],
[
10.419930236434395,
7.306628538319101,
5.327570988667403
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__3816",
"CA-9_training__37927"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4467163872980920681341252
|
4467163872980920681341252642031087112638203244102670321203340891220738780571415820604841845495752314782444982105482603701869444759515337585384838847304582
| 2025-04-17T18:16:17
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -402.848662
|
[
[
-2.81104025,
1.5873457,
0.52795922
],
[
0.62338537,
0.64717208,
0.3921054
],
[
0.36363612,
-0.40763927,
0.42114403
],
[
3.14412227,
-1.27968302,
2.7647475
],
[
-0.3929853,
-0.42256854,
-0.26790711
],
[
-2.35785119,
-2.01056457,
-2.35017007
],
[
1.85273355,
-0.75461777,
2.0358885
],
[
1.10678146,
0.85680682,
-1.38509314
],
[
0.07350477,
-1.74132547,
-2.69546397
],
[
-0.58200145,
1.00421462,
0.72149822
],
[
2.89150057,
2.21956272,
5.06870151
],
[
1.49076998,
1.10622199,
-0.33673539
],
[
-1.42880211,
-1.07011842,
1.1764384
],
[
0.71770353,
-1.01863261,
-1.05474834
],
[
-2.20962894,
0.10194715,
1.0763958
],
[
-0.96949998,
0.48174688,
0.16091115
],
[
-1.4578586,
2.0880068,
-1.0944343
],
[
-1.77612943,
0.30167975,
-1.74335955
],
[
0.91683953,
1.42594233,
0.20533219
],
[
0.50805102,
-0.62423239,
-0.46770194
],
[
-1.05536919,
0.32543563,
-2.33574787
],
[
-0.54735663,
2.0357518,
-1.00165735
],
[
1.07494855,
0.73549885,
1.06576756
],
[
0.80443011,
-1.45231747,
0.26888208
],
[
0.33030947,
-1.51155743,
-1.56626203
],
[
-1.78957427,
1.75489803,
2.7045349
],
[
2.11718124,
-1.6070647,
1.7153892
],
[
-2.57630764,
3.17267867,
-0.18568487
],
[
0.46597059,
-1.75122694,
-1.60385042
],
[
0.59191468,
-0.15737296,
-4.47199426
],
[
-1.35917123,
-0.36841095,
-1.38099404
],
[
1.48532676,
0.04590219,
0.96877631
],
[
-2.91059898,
-0.87014786,
-3.43864242
],
[
3.43276976,
3.03920367,
4.28634235
],
[
-2.03646779,
-2.29455655,
-0.7531123
],
[
0.32538893,
-0.96393832,
0.85228515
],
[
0.20659958,
-0.48660593,
2.17618337
],
[
1.27171554,
0.36617924,
0.35494866
],
[
-0.95413426,
0.78478951,
-0.53083517
],
[
-0.85460072,
2.40642701,
2.19124337
],
[
-1.12597306,
-1.70494604,
-3.76154237
],
[
-2.39575284,
1.40475081,
-1.43658072
],
[
-0.11058715,
-0.06310203,
-0.27853044
],
[
1.96448524,
0.66995433,
2.71437518
],
[
3.10755931,
-2.64389859,
1.43434266
],
[
1.53998338,
2.87370768,
0.13133208
],
[
-0.08718071,
-4.19405796,
-0.96627454
],
[
-0.58115608,
-0.64853666,
-1.39513036
],
[
-0.31304866,
-0.1980395,
0.7260654
],
[
0.27550002,
-1.1914994,
0.36083508
]
] |
[
[
4.789160604391954e-22,
-4.081124523124105e-21,
-2.2689591559305916e-25
],
[
-4.081114183021819e-21,
-1.502173188100217e-25,
-2.8762954901161403e-23
],
[
-2.2658549434782407e-25,
-2.876103592487637e-23,
-8.436892726512538e-24
]
] | null | null | null | null | null | null | 6.276416
| 2.583022
| null |
CO_8871019374700160356344137
|
8871019374700160356344137284130717515521206218352936568295554596819539285244445248477592194396972010683986844559027783542887614434486620087701525348315510
|
4891445856013834469091201724354705917238896830580177024212934466056365113025211817988139637693121311207378754147522430991973499249395626500226770813076019
|
[
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] |
[
[
9.584177481291988,
7.965277022455239,
0.05644374233955451
],
[
6.80071350721189,
9.634866781887085,
7.756975882319342
],
[
1.9243628271749107,
1.9689952676228206,
9.238879605835518
],
[
5.874584873034325,
5.30881469063897,
5.0482980710113425
],
[
0.3220508219790505,
9.390664770891464,
3.3576352338019158
],
[
3.411281181311584,
8.490115118813101,
4.297104645697819
],
[
1.9100687371345195,
7.610712975206086,
2.3797521908060917
],
[
6.599079758726018,
2.936454916375078,
0.8862143004587426
],
[
0.084254945902981,
8.871248625876907,
1.1804795949660423
],
[
0.31234176258170904,
1.0804820078428916,
0.144284649170585
],
[
8.999378717383829,
1.6322390386017136,
6.783179334178783
],
[
7.983160170539796,
4.66908038003302,
9.665016807653327
],
[
7.34012982903709,
3.6390109304741713,
0.15060816102470603
],
[
8.557033008137745,
0.6920379080465445,
4.624745662360181
],
[
5.9229420451936985,
0.20568407701745403,
6.879336297503531
],
[
4.703493136552252,
2.6275127882195712,
2.5111817100468006
],
[
4.617454651394054,
3.8148780715683652,
3.306683477592688
],
[
4.288827852643901,
1.5540923050292712,
9.431651805763282
],
[
8.694005366157272,
9.053943609217354,
9.506578337830337
],
[
0.8956774887992226,
8.68232674072378,
2.3128270082725293
],
[
1.894496936835615,
3.008734313325269,
5.433896620445426
],
[
2.9299849409007384,
7.428407629054489,
3.4992616581818003
],
[
4.4056612630693746,
1.5538261528571953,
0.7423478618708566
],
[
7.714364859625792,
9.445333466068378,
8.59722728119071
],
[
1.1794730322281795,
3.142927059583724,
4.239770732242199
],
[
1.39848779635985,
2.6379516680437205,
2.916848273125175
],
[
0.9724877668139096,
6.4868918226613514,
0.33937209325589157
],
[
4.9704457632839105,
5.93242461548665,
4.38540852143478
],
[
4.6709361520286325,
1.058418851977746,
6.80366136231297
],
[
1.5071268369828932,
1.6801440318080778,
0.7514673702293766
],
[
3.6005969996533356,
1.955321100340587,
1.9517347397846516
],
[
0.0818017302177985,
3.1269449413528694,
3.229173451149615
],
[
9.827361640061968,
1.8981628233408647,
7.743112391326117
],
[
4.204240616153712,
9.13646586851361,
4.935248637131432
],
[
8.774186405483398,
5.6319688852112675,
9.565492379947202
],
[
5.514329725060647,
2.329712085711801,
1.3881835911332832
],
[
3.1941803350329394,
1.919193940190415,
8.531619871611232
],
[
5.374973386887185,
4.344150039321397,
4.244787361002128
],
[
2.7070222528832737,
2.4359308799502566,
6.162470108341635
],
[
9.221482505167307,
9.822508658921354,
3.8028711518265235
],
[
8.437293803446194,
1.3598379851793032,
5.7005566196575606
],
[
4.904692789246957,
9.877567490821976,
5.955761984866307
],
[
1.7231558812712862,
6.728077442373445,
1.3170790002609611
],
[
0.581747904719464,
1.638961478993034,
8.775239924497866
],
[
3.4752547122791504,
1.9628492904570551,
7.141796906982606
],
[
9.67851973438641,
6.546210787733705,
9.860553833110384
],
[
3.8812645557115997,
5.1190807616214915,
3.0560388656329174
],
[
3.854239919734792,
6.318176322308043,
3.701348384876454
],
[
9.513741068245057,
9.97507429723866,
0.4016654886837426
],
[
2.1982696784717692,
2.1054931674346955,
1.905437349656694
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__9836",
"BB_training__14431",
"RR_validation__3207",
"CA-9_training__31449"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4457954251726298154402612
|
4457954251726298154402612740975310013797431936640430196184252457380263976685578502000878804609453058046193377740811850817754348879335017259106409401071954
| 2025-04-16T21:21:56
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -603.36024
|
[
[
1.38012209,
-1.53345593,
0.25539807
],
[
2.6324718,
-1.65492363,
0.70194515
],
[
-1.86234257,
-0.98656513,
-1.66491552
],
[
1.51236785,
0.31576717,
-0.49915336
],
[
-0.28131244,
-1.89326373,
-0.04171094
],
[
-1.77990658,
0.26564828,
-0.90748328
],
[
-0.31327331,
-0.67284373,
-0.63635249
],
[
0.5376043,
4.41262043,
0.2604823
],
[
0.41814559,
0.68367073,
2.68031146
],
[
-2.44578259,
-1.53729504,
-0.3692259
],
[
-1.70161702,
-0.52352306,
-2.00523094
],
[
1.6340181,
2.32265452,
0.93129508
],
[
0.7664352,
0.59447728,
-0.11737668
],
[
2.64591172,
-0.3406549,
0.79465767
],
[
1.96795398,
-1.25825371,
-0.00278322
],
[
1.52429324,
0.92931861,
-0.21775896
],
[
2.15606902,
-0.75902228,
-2.06241698
],
[
2.07932411,
-2.20638955,
-1.4053352
],
[
1.04290036,
-1.95646599,
-1.23143606
],
[
-0.0025715,
1.12830302,
0.70607301
],
[
0.82364273,
-1.83838725,
-0.03391655
],
[
-7.53189257,
2.58385746,
2.2083217
],
[
0.38015495,
0.15288172,
0.05373532
],
[
-2.44901223,
3.03063274,
-0.12941544
],
[
3.06916719,
-0.77900504,
2.34151729
],
[
-2.36909136,
1.34001687,
0.30790092
],
[
-0.72720926,
0.26945666,
0.81216823
],
[
-1.31345326,
3.70224934,
-1.29573924
],
[
0.56681619,
-1.87156122,
1.75543619
],
[
-1.2102757,
0.02426698,
0.33189906
],
[
-2.27941183,
2.931431,
-0.90408843
],
[
1.16066021,
2.60389967,
0.23525127
],
[
-0.0774987,
1.50700837,
0.06978031
],
[
0.74535528,
-0.20092814,
-0.10811553
],
[
-1.94639991,
-1.6417273,
0.49204698
],
[
-1.50886356,
-2.31404586,
-0.68683461
],
[
-1.01449784,
2.67835504,
0.52708128
],
[
-0.33186549,
-3.13733933,
1.02993985
],
[
-1.25244937,
0.00314123,
0.43100735
],
[
-3.81366511,
-0.94063586,
-1.20726127
],
[
0.51010015,
-1.57779609,
1.55138148
],
[
-4.84816325,
-2.37131305,
-1.7001674
],
[
0.33768125,
-2.65654759,
-2.70885253
],
[
3.61860099,
-2.89559518,
-0.53065682
],
[
-5.83674942,
-4.86621248,
-0.906527
],
[
-4.23456236,
-4.06993182,
0.25729937
],
[
3.56994255,
0.34548291,
-1.95776988
],
[
0.06590058,
0.04930983,
-1.53740823
],
[
4.98943993,
0.62993201,
1.22940242
],
[
-1.07984845,
-2.41977508,
-1.71669235
],
[
3.0067361,
0.59243863,
0.83061313
],
[
-1.09635405,
-2.02102452,
-0.08092992
],
[
-2.32377728,
-2.1706355,
2.26828279
],
[
4.68529227,
0.55919488,
-1.75656761
],
[
-2.84125057,
2.30731891,
0.58063681
],
[
1.42789165,
-2.75117205,
-0.21384354
],
[
1.59211516,
-0.42766163,
1.02127982
],
[
-0.85528448,
-0.1828572,
-1.00718786
],
[
1.62403742,
0.61728979,
-1.0518329
],
[
0.28970888,
1.63257565,
-0.09238742
],
[
-0.26416453,
-0.59892532,
2.6665234
],
[
4.49672337,
8.7030775,
1.22500272
],
[
0.88485896,
0.62003239,
0.0481732
],
[
0.98510921,
5.13610012,
0.88261496
],
[
-2.972813,
2.54553764,
-0.22749198
],
[
4.32946455,
-3.3231454,
-0.25138578
],
[
-0.12045873,
-1.0230854,
0.72211112
],
[
-2.44187036,
4.06532573,
-0.4255517
],
[
0.26703458,
0.92379454,
-0.20139389
],
[
-1.27042232,
1.22746862,
0.2268403
],
[
2.67407534,
-0.03255772,
1.45691301
]
] |
[
[
9.143457097545596e-25,
-2.8338826043151414e-23,
-2.8895953989231826e-26
],
[
-2.8331485091268936e-23,
1.2731312619907639e-23,
2.718308694651187e-25
],
[
-2.8907143725145496e-26,
2.718138670193794e-25,
5.299335853059955e-23
]
] | null | null | null | null | null | null | 9.872422
| 3.06044
| null |
CO_7363920964418907154647911
|
7363920964418907154647911160481640112802406094527858890121508747829099686391753663168287678326260536556061083645939579342757665612615230679184701701549849
|
4816205991837490641767142905512827606071789190008056083758138150394945816547071247227895720622283892419677282188436134008052543034303832016157500271136459
|
[
[
14.38210956,
-0.12806844,
-1.7e-7
],
[
-0.12652036,
14.68266368,
-3.6e-7
],
[
-2.1e-7,
-3.7e-7,
15.12901014
]
] |
[
[
1.2595308574110862,
1.6575611314540233,
7.082343763441053
],
[
14.154314668233981,
4.915381060633558,
6.579843290035311
],
[
9.417603554953768,
0.06283883028607899,
6.66435880717962
],
[
8.840243737906267,
9.93180125783768,
6.591184995529118
],
[
9.518831975460767,
4.849721575058102,
6.766564682868159
],
[
4.645940627021607,
0.110751116322012,
6.753076891810295
],
[
4.678177128152826,
9.90648152223264,
6.834803714293623
],
[
14.09425410330933,
9.736388920685972,
6.609543990889899
],
[
4.674258597727181,
5.207673160789589,
6.696458261002888
],
[
13.200223388343378,
8.809770338144803,
6.374719093581195
],
[
13.31060662061582,
3.870159991285467,
6.78355968358698
],
[
8.32059494900587,
13.80523807644868,
6.37811882048744
],
[
8.520439586069562,
3.954345260921188,
6.981421775079496
],
[
3.541524890844804,
13.785781517031582,
6.800966996121935
],
[
3.595658330903323,
9.062053441690297,
6.997853175230016
],
[
12.947566617823664,
13.692245730607606,
6.990881046888225
],
[
3.708667490861536,
4.1948297991709635,
6.893025290192992
],
[
14.064517834591076,
0.03962972872247729,
7.168297758612398
],
[
4.695536698303787,
6.7037570762677765,
7.079123085435033
],
[
10.935240345973071,
4.806337554900338,
6.547039855240209
],
[
6.08736697300255,
0.27413857430572786,
6.574780426902637
],
[
6.395647747083312,
10.101411716524256,
6.484713401603536
],
[
6.160381794166939,
5.218976188461491,
6.809213696375115
],
[
1.3022652190834108,
0.025057608115895292,
7.191359365358902
],
[
1.1097607468687034,
9.966260493392719,
6.568559199217097
],
[
4.577126494272058,
1.6153612451440311,
6.6492623444614125
],
[
1.306726991072919,
5.061513303949287,
6.662772505037669
],
[
14.196825239589463,
6.330232072036764,
6.509722562039019
],
[
14.212632005763421,
1.460089810222785,
6.882575926343066
],
[
9.179961759765737,
11.317085661074453,
6.4077458606725815
],
[
9.477674153035668,
6.230408753124956,
6.605726629668415
],
[
9.384492585969332,
1.4542276571616484,
6.83821394463276
],
[
4.50714698984102,
11.297887551642013,
6.755558986010296
],
[
14.037609255641078,
11.251336588833015,
6.928729909889907
],
[
10.69737740108747,
9.762086124178252,
6.524895101359137
],
[
13.104400394976556,
12.25636419602562,
6.95909018876757
],
[
13.26754433342133,
2.388426133859461,
6.748385982334666
],
[
6.770443822806849,
12.568863763108837,
6.340791819325137
],
[
7.291303685531512,
7.729587570028019,
6.747646870627744
],
[
7.042416309255936,
2.6599696689301124,
6.861141504138716
],
[
2.070190116394845,
12.346606079636707,
6.8505988260670785
],
[
2.271668325075286,
7.560527455035939,
6.937285900237073
],
[
2.2195103779969045,
2.705965570643948,
7.1506920551785695
],
[
11.76989991816981,
2.4708012619285213,
6.7663984465198554
],
[
10.695704949170242,
11.199196958464427,
6.517962045807318
],
[
10.891139715176061,
1.518927026484173,
6.696320149118181
],
[
5.8865075536513185,
11.528893388147823,
6.60382376683724
],
[
6.181568083340567,
6.7528682317185975,
7.058978335463012
],
[
5.958491322058135,
1.7185969572383777,
6.557282784920604
],
[
1.1001810046834029,
11.419313205729857,
6.954888422626297
],
[
1.243933774211381,
6.522745921856677,
6.637451348123417
],
[
10.902810652453187,
6.318049904902449,
6.492117275477536
],
[
13.276541279040357,
7.388869036546835,
6.232239707883678
],
[
11.6991125181028,
7.359939625750397,
6.483399450723606
],
[
2.2907778359369284,
4.112366161663704,
6.905894196609312
],
[
8.239306373608862,
12.42330439292358,
6.304276880221201
],
[
8.463156130871562,
7.141655933745722,
6.387923640446264
],
[
8.471668219110972,
2.5059353001033076,
7.03237631748161
],
[
3.49570023526651,
12.260546490208808,
6.840269025480263
],
[
3.6641606829087086,
7.5827774662800165,
7.106572698336352
],
[
3.6712791634175685,
2.6761040300802756,
6.728668300579969
],
[
11.656981410779844,
11.995538247829945,
6.60745827926973
],
[
11.532281469544056,
13.578561671315173,
6.63316999452606
],
[
11.83265745125628,
3.805400934209756,
6.624262421668575
],
[
6.931380852961958,
13.959529014977178,
6.466157720510647
],
[
7.41481829382953,
9.32055887375727,
6.690088813469642
],
[
7.077884528518809,
4.163370040675022,
6.842040486232131
],
[
2.137786870522826,
13.72331040815629,
7.05427899067911
],
[
2.1239927419207345,
9.002774985977634,
6.824190010232476
],
[
11.699444174341975,
8.794617207778767,
6.467932725748002
],
[
10.79076828183309,
-0.022156068575380893,
6.489766838632462
]
] |
[
true,
true,
true
] |
C71
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 71
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__2108",
"BB_validation__715",
"RR_validation__1734",
"CA-9_training__25452"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4446456955790292823811796
|
4446456955790292823811796483294890072423119389060938606121061636442634276154255031005666362225441247455422555770325088062687640790799616168187827237624873
| 2025-04-16T18:07:48
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -523.305104
|
[
[
2.60012492,
-0.55665244,
0.19794081
],
[
-0.47172789,
0.59877657,
1.86052655
],
[
0.4762001,
-0.43746672,
1.35920295
],
[
-0.86407512,
-0.63151389,
-1.18067534
],
[
-3.90085147,
0.42984369,
0.50014206
],
[
2.14207543,
-0.57787132,
-0.078857
],
[
0.90572767,
0.62605254,
0.45047233
],
[
0.42781069,
-1.65406946,
1.09423309
],
[
-2.86703609,
0.85280138,
-0.11559222
],
[
1.9303508,
0.18726297,
2.63046989
],
[
-1.58141905,
1.53474279,
0.73200003
],
[
2.44191189,
-1.92353779,
0.13120832
],
[
1.85027536,
0.21290098,
0.14660118
],
[
0.89834174,
0.30107488,
1.6573709
],
[
1.66947656,
1.99606464,
-2.4185731
],
[
-3.38503542,
-0.65031657,
-1.804549
],
[
-1.46220249,
-3.3659125,
-0.18297648
],
[
0.14778188,
-0.77086718,
-1.40157584
],
[
-0.66670813,
-3.94631662,
1.19487261
],
[
0.01292137,
0.66246052,
1.50534813
],
[
-0.7757748,
3.04148639,
1.428034
],
[
2.59826223,
-1.37157409,
0.17024327
],
[
0.04297233,
-1.68345301,
-2.90938679
],
[
-1.1879446,
3.52416688,
1.21362769
],
[
-2.62287656,
-1.75821452,
1.17437953
],
[
1.87403158,
0.64726454,
-0.04446613
],
[
0.29512248,
-0.16373417,
0.91319014
],
[
-0.08171707,
-0.6421169,
-4.68312993
],
[
-0.99674238,
3.24029139,
0.23232524
],
[
1.07859853,
-1.90788378,
-0.7846669
],
[
-0.16868345,
1.85340919,
-2.02588671
],
[
-1.10552626,
3.00899039,
0.97758674
],
[
-3.76927326,
-2.00220394,
-0.84030527
],
[
-0.54786525,
-0.37270914,
-1.64458998
],
[
-0.56434813,
-0.43306755,
0.39081176
],
[
1.53978967,
-1.66880554,
2.10602779
],
[
0.59438031,
-2.36631124,
-0.71076568
],
[
-0.10667452,
2.42527291,
-1.81080684
],
[
-2.13475681,
-0.15713721,
1.29371708
],
[
-0.76444357,
-2.02875273,
1.86115275
],
[
3.37402799,
3.43320715,
-1.23639592
],
[
1.51023422,
1.11378598,
-0.65494404
],
[
1.44805131,
-3.3537375,
-2.27009773
],
[
0.10295271,
2.94305537,
-3.95429235
],
[
-1.70097945,
0.45762201,
0.62174364
],
[
0.41418928,
2.73563863,
2.22890145
],
[
-1.65478737,
-0.55534376,
-0.47380312
],
[
0.04799165,
-0.65537137,
0.14207095
],
[
4.32398499,
-2.37727029,
1.64465956
],
[
-3.00303689,
0.37706833,
0.92033619
],
[
-0.72949352,
0.70111394,
-1.63941324
],
[
-0.40735009,
-1.51502744,
-0.55668992
],
[
1.81560471,
2.69667254,
5.4515561
],
[
0.76254894,
-2.24199985,
1.71683847
],
[
3.93815819,
-3.17323659,
-1.96045445
],
[
-0.0217007,
0.6560717,
0.99991373
],
[
0.63475567,
2.28699081,
0.7045357
],
[
-3.11917412,
-0.08963424,
-1.43441555
],
[
-0.99468194,
1.16245437,
-1.62399433
],
[
-0.24179214,
1.3254846,
-1.21070267
]
] |
[
[
-9.576883776110636e-24,
3.9901811718713084e-23,
4.003177688362976e-24
],
[
3.9901810686423456e-23,
2.5619858115026542e-26,
6.124799948183485e-25
],
[
4.0031759053014595e-24,
6.12480016071003e-25,
1.8013976429606938e-24
]
] | null | null | null | null | null | null | 6.347277
| 2.843112
| null |
CO_8935546511264502649170499
|
8935546511264502649170499721626404351609896337556182486723391257546444832594158909996230835015637150464909451104463814657498988915383857841868702517724516
|
7268837889692623072783409188582126234158173828963446602886313554050577064492071666363301907069773738886761601103887237333580042333183595023141528079914952
|
[
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] |
[
[
11.615156160000002,
8.832034819999999,
10.48616882
],
[
11.24924663,
6.22202635,
9.42921439
],
[
10.546419879999998,
5.58696755,
8.30999304
],
[
10.56841618,
6.6569271500000005,
10.63772297
],
[
9.22152046,
5.3291280400000005,
8.4705832
],
[
8.29618326,
5.46816407,
7.33463249
],
[
11.10097552,
5.95339643,
7.04814509
],
[
10.250628039999999,
6.162719129999999,
5.93319448
],
[
8.88398274,
5.809478169999999,
6.084300509999999
],
[
6.50843402,
8.64115797,
5.38264982
],
[
6.8236776,
7.16112845,
5.57757862
],
[
8.060137580000001,
6.760194670000001,
5.2183149
],
[
7.48115464,
9.55707853,
4.86605518
],
[
5.746736780000001,
7.9208494400000005,
7.5670201100000005
],
[
7.1681004900000005,
11.2243588,
6.66801064
],
[
6.1439689799999995,
9.04275492,
6.7703231
],
[
7.84034866,
10.953940820000001,
5.45078616
],
[
9.8856275,
11.91636998,
6.36010936
],
[
9.190751650000001,
12.61336216,
7.46489431
],
[
7.821934260000001,
12.101051009999999,
7.5973001700000005
],
[
9.27250839,
11.120079100000002,
5.30981706
],
[
11.05981223,
9.58059973,
5.24322976
],
[
11.75613971,
10.29191356,
6.30351568
],
[
11.12534961,
11.327693980000001,
6.82367114
],
[
9.920953330000001,
10.0387618,
4.6299585
],
[
9.01035768,
7.6400215099999995,
4.60714552
],
[
10.38580354,
7.2586260000000005,
5.040962739999999
],
[
6.26869645,
10.32160389,
7.29951882
],
[
6.282148210000001,
6.69512564,
6.89177467
],
[
7.01705838,
5.97802008,
7.78762724
],
[
5.83509615,
8.14771801,
9.02962735
],
[
12.43516357,
8.35307733,
9.35058599
],
[
10.87087814,
7.97082791,
11.26638399
],
[
12.278263939999999,
7.06312158,
8.88696777
],
[
12.19057777,
6.8800652399999995,
7.40960725
],
[
12.47456753,
9.60555437,
8.476847189999999
],
[
12.43966092,
9.40125415,
7.14192355
],
[
12.247308299999998,
7.9932571999999995,
6.63691271
],
[
9.32382697,
9.833666659999999,
11.31546707
],
[
10.24170916,
10.834085550000001,
10.78169104
],
[
9.440860409999999,
8.4467594,
11.68405563
],
[
11.382116250000001,
10.24385507,
10.37116552
],
[
11.90306782,
10.781517469999999,
9.15610055
],
[
9.52243423,
11.7564639,
10.013598739999999
],
[
10.03818414,
12.20849254,
8.69228326
],
[
11.16338337,
11.494232779999999,
8.22130676
],
[
7.20596153,
8.06242748,
10.88780742
],
[
6.96403436,
9.452273869999999,
10.64807954
],
[
8.38270969,
7.5959277599999995,
11.29958499
],
[
8.07314972,
10.2732003,
10.80605799
],
[
8.11980401,
11.476298289999999,
10.032559350000001
],
[
6.06903859,
9.55030828,
9.51631542
],
[
6.1972454500000005,
10.57925164,
8.591012220000001
],
[
7.22931069,
11.73585225,
8.88056642
],
[
8.36851367,
5.83376556,
9.67655912
],
[
7.09503585,
6.161032049999999,
9.210591330000002
],
[
9.05845442,
6.37264567,
10.72391654
],
[
6.6112609,
7.287285450000001,
9.86209049
],
[
11.386800939999999,
8.15102808,
5.468627489999999
],
[
8.7886872,
8.998297030000002,
4.486138840000001
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__1003",
"CA-9_training__32058"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4446146530586328586617497
|
4446146530586328586617497324139136866537438264789773482067466714699230848892034587469417172728605020412312027494835061246675355487822899110902758560573271
| 2025-04-16T16:03:20
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -535.70375
|
[
[
1.14539274,
0.18520765,
-1.13436507
],
[
3.3923856,
-2.61519987,
2.10281845
],
[
-0.09250225,
-0.15911929,
-4.74332868
],
[
0.58351435,
-1.03099503,
3.04650113
],
[
-1.82087011,
-1.12763077,
-0.32881315
],
[
-3.9471916,
6.2071339,
1.09922297
],
[
1.18238475,
-1.09031007,
0.60633566
],
[
-1.43813275,
1.21049058,
1.10037884
],
[
2.3279804,
-3.69566555,
0.51542738
],
[
0.74973736,
-0.50175393,
0.56388234
],
[
1.16625894,
-0.28305552,
-0.74929772
],
[
-0.25884921,
2.2987836,
1.98112314
],
[
-0.47170771,
0.00676999,
-1.03963863
],
[
-0.61275436,
-0.26909196,
-3.0023352
],
[
1.61993244,
-0.16426876,
0.65588254
],
[
0.96757561,
0.5815716,
-0.63531953
],
[
-2.25052711,
-1.64022707,
-2.862974
],
[
0.45032903,
3.16862906,
1.89401545
],
[
1.79674804,
0.86731611,
3.31298636
],
[
1.97132251,
0.86582861,
-3.28068886
],
[
2.22579675,
1.45294132,
-1.59498378
],
[
-0.22001246,
0.92578592,
0.64448527
],
[
-0.65961231,
-2.17097864,
1.19065774
],
[
-1.98956084,
-2.25368222,
4.34371769
],
[
-0.92214824,
-0.20056672,
-2.09973681
],
[
-0.74253994,
-0.60339851,
1.60967949
],
[
-1.56144116,
0.25163638,
-0.66586057
],
[
-1.74077747,
-1.23311888,
-3.76267229
],
[
0.81137531,
-1.27379043,
3.87020738
],
[
-0.17408756,
4.21043818,
1.1197421
],
[
-1.69696817,
-1.13091191,
-3.23573176
],
[
0.64941819,
-0.47655737,
-0.89830191
],
[
-0.21891543,
-1.28994166,
0.07286016
],
[
0.19537114,
-0.52265158,
4.31973981
],
[
1.50357263,
-0.51795217,
0.71803099
],
[
1.5702263,
-2.07576466,
-0.69068008
],
[
-1.8288201,
0.83225887,
-1.3862116
],
[
-1.68789798,
2.08721343,
-2.30186375
],
[
1.5162444,
0.58218655,
-2.15792213
],
[
1.0451622,
-1.3022489,
-3.1790145
],
[
-4.73611208,
-1.09147271,
1.3159118
],
[
-0.34996926,
0.45975559,
-0.21341396
],
[
0.89431708,
-0.45670875,
2.48130831
],
[
-0.47056368,
0.73548727,
2.41610449
],
[
2.15087664,
1.30328128,
-2.83451445
],
[
0.76235572,
1.88560773,
2.08115879
],
[
-1.73936616,
-2.13306415,
-0.30647044
],
[
1.62282567,
-0.2932104,
-3.23201401
],
[
-2.81362601,
-1.75323943,
0.53081536
],
[
1.59390145,
0.59161,
2.54982109
],
[
-1.57653529,
-1.67807398,
-0.13764594
],
[
1.73536318,
1.01798521,
0.87461386
],
[
1.00962352,
-0.02833043,
-0.22903241
],
[
1.00893058,
1.78963137,
-0.35427026
],
[
-1.20508847,
-0.75963121,
4.56603365
],
[
0.14976654,
0.14492718,
-0.91233028
],
[
-0.66569882,
-0.35730043,
-2.12242508
],
[
0.61585301,
1.17985272,
-1.31463399
],
[
1.08417885,
1.18676626,
2.27796082
],
[
-1.60662659,
0.15087511,
-2.45492792
]
] |
[
[
4.149414046798883e-22,
3.447997105681082e-22,
8.681058651582926e-22
],
[
3.4479980764995063e-22,
1.1936255764897924e-21,
2.1918342637575792e-29
],
[
8.681059027012436e-22,
2.1918873467081344e-29,
-2.010090640855488e-24
]
] | null | null | null | null | null | null | 7.437548
| 2.874013
| null |
CO_5858700397249395825244169
|
585870039724939582524416978023194887928451576883770190586950341703100052791732555489995282705468984626009593202404494837573397488200656324417997171333302
|
9365336705309598432423808082833819853550492975306222767523496784769850296536046125283483131131309322257711436976160727306947271726893053393324823448983567
|
[
[
16.96531538,
6.7e-7,
1e-8
],
[
6.7e-7,
16.96532004,
-3e-8
],
[
0,
-1e-8,
7.41033976
]
] |
[
[
11.894196557226511,
9.95445356957129,
6.077417112138903
],
[
4.999493865995956,
8.74720774163371,
4.653193381135481
],
[
5.74199678822843,
7.411006946095401,
7.23248107335711
],
[
5.829772956271331,
7.446733714906391,
2.1698339506611313
],
[
5.799813566467951,
7.445023775704885,
4.697876843421918
],
[
6.199886550123064,
6.688439395262159,
5.926442631560834
],
[
6.215360960157147,
6.854792678550322,
0.9778000288357642
],
[
6.255843766163163,
6.874875204769503,
3.4407971081847872
],
[
7.4391044199873555,
6.186683657146818,
5.963746505840571
],
[
7.405028729295169,
6.022457159030752,
0.9925440135123136
],
[
7.400026508590797,
6.086657489169038,
3.521494672791861
],
[
8.127083398474019,
5.7389643061836155,
7.179851288572796
],
[
8.10465135508461,
5.879890135868775,
2.292890279137454
],
[
5.449747399407326,
8.774720761456784,
2.2624395561049977
],
[
8.093863792640851,
5.955696441320973,
4.7454974691870175
],
[
9.500752102395149,
6.02363276696426,
2.368705688100939
],
[
9.54851268954483,
6.047563027982039,
4.886457249210304
],
[
10.281956525173529,
6.0408061077061355,
6.05416754762913
],
[
10.205692860164184,
6.249933030922868,
1.0656057409008195
],
[
10.137215252371568,
6.341979725827343,
3.6546349886639353
],
[
11.26169827202456,
7.127189237192471,
6.0050943497065035
],
[
11.366371893757682,
7.15207194366393,
1.0094990935308397
],
[
11.254380459290394,
7.2892927035722845,
3.530180183963029
],
[
11.79614662036263,
7.8224636992013465,
7.123331884667706
],
[
11.698921281318594,
7.804615336919621,
2.302155944378247
],
[
11.67663988580546,
7.841108245088431,
4.760081535336306
],
[
12.07615055401065,
9.230634981754836,
7.280605895169601
],
[
9.586293762028603,
5.889181075459079,
7.324457844898282
],
[
5.300944279744176,
8.796019520766013,
7.1176980201083
],
[
5.219686720142943,
9.401257993548873,
3.4480166266177807
],
[
5.467671454562135,
9.529365682995332,
1.0523146210188472
],
[
11.823348890554465,
9.937090586344912,
1.1026360182523716
],
[
11.882750398347483,
9.957025006027417,
3.595179159683494
],
[
11.333357213320415,
11.269289771741834,
5.989867502181966
],
[
11.30691541181634,
11.262728609424856,
1.099384284413737
],
[
11.269518088089423,
11.252038756374215,
3.6311496872610576
],
[
10.970564995328857,
11.875856780927633,
7.27839286597442
],
[
10.966108713169968,
11.805766603436545,
2.393678746041445
],
[
10.768429535094354,
11.758150537527367,
4.843312611473795
],
[
9.785800714055457,
12.778087892330786,
7.260733579412182
],
[
9.921709007525823,
12.783834736890105,
2.309415103354767
],
[
9.676940046824758,
12.609840776714037,
4.772712672156108
],
[
9.026063868067913,
12.913230040820778,
5.947363419326345
],
[
9.15451455009656,
12.966910700258648,
1.046397090298008
],
[
8.972410714339137,
12.798442686532233,
3.560506691930256
],
[
7.633508699322408,
12.701215059981207,
5.886029963375247
],
[
7.7008209730095185,
12.948675977616322,
1.0072513768640097
],
[
7.537043412780928,
12.844753372980207,
3.5151568937390563
],
[
7.067476383255355,
12.527754817695827,
7.156505667460214
],
[
6.899343493310972,
12.576990042731577,
2.1660668218992822
],
[
6.922893045373555,
12.520867913281442,
4.701765262690485
],
[
5.931765708489409,
11.504664371313035,
7.104283522243255
],
[
5.877600548455522,
11.564925192544148,
2.2222466095989715
],
[
5.907351430421561,
11.462530831678846,
4.656998956852813
],
[
5.599573610087039,
10.842413761229363,
5.827638414842849
],
[
5.610819581039507,
10.910613676155144,
0.9859754786476825
],
[
5.57824803918528,
10.84707430664786,
3.4618813699634337
],
[
5.107496619031124,
9.467542678763563,
5.910726332819219
],
[
11.872389311319305,
9.207023496261128,
2.3016204708495414
],
[
12.065318199927756,
9.225247477551434,
4.8675799232598465
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__13658",
"BB_training__7235",
"RR_validation__1349",
"CA-9_training__13533"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4443738720155419149520994
|
4443738720155419149520994996708013300351437827140976937039979355524443551066277492649795723794121640758766257210388742226284704883080416252853498781331060
| 2025-04-16T16:33:14
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -398.30589
|
[
[
-0.44216237,
-0.86016247,
0.33770724
],
[
-2.26606951,
1.38026819,
-0.72245863
],
[
-0.05136915,
-0.56388214,
2.2137518
],
[
-1.05672636,
-1.11804902,
-1.54113529
],
[
-1.34441671,
0.56311149,
1.12853438
],
[
-2.46259296,
-1.67222855,
-1.67913028
],
[
-1.23534263,
0.97211096,
-1.3298886
],
[
0.7618265,
0.08206297,
-0.11123428
],
[
0.31672755,
0.64457469,
2.06477249
],
[
1.82495217,
-1.44099379,
2.2002987
],
[
1.93187079,
0.05969979,
1.17122959
],
[
1.055301,
0.71511009,
-0.69174365
],
[
-0.46903815,
-0.66382582,
1.27008222
],
[
0.62187477,
1.05196514,
0.9952096
],
[
-2.08512371,
0.06871893,
-4.30424333
],
[
-1.50974706,
0.28217746,
-0.27034889
],
[
0.31606398,
0.78508969,
-0.28896385
],
[
0.73088562,
-2.35521842,
0.0994789
],
[
1.25453386,
-1.09192584,
0.35269147
],
[
0.24747417,
-0.45317561,
-1.15427151
],
[
0.77317397,
-0.79657347,
0.29572065
],
[
-1.43579253,
-0.14657892,
-1.21912088
],
[
-0.23360559,
2.13574408,
0.47734396
],
[
2.83836453,
-0.83460544,
2.07671954
],
[
0.32620474,
-0.75636063,
1.69566516
],
[
1.94656227,
-1.60167567,
-3.80659244
],
[
1.79122675,
-0.1978878,
1.59156354
],
[
-0.05221306,
-1.8378185,
-2.41089583
],
[
-0.98002633,
-1.3893134,
0.77281368
],
[
-0.723216,
0.32487452,
-2.23445537
],
[
0.10851766,
-0.9864743,
0.47926015
],
[
-3.35548521,
2.06659509,
1.37873045
],
[
-1.66287808,
1.26510238,
-2.62563909
],
[
1.88036683,
0.07111942,
1.69595219
],
[
0.36548981,
0.85788581,
-0.66555146
],
[
2.06584199,
0.79488808,
-0.92376768
],
[
-2.92887178,
0.99677332,
-2.3363101
],
[
-0.07218052,
3.25251302,
3.11548317
],
[
0.70176069,
1.62386194,
0.21553891
],
[
1.86504268,
-1.52736162,
-0.38997643
],
[
-1.19577759,
-1.40324258,
-2.99047613
],
[
-0.21755012,
1.70815902,
2.48999541
],
[
1.56417832,
2.11804863,
2.66062053
],
[
1.93498021,
-0.59181583,
2.81908404
],
[
1.08649502,
-1.29571547,
-1.15943494
],
[
-4.58874635,
0.44339483,
-1.73121441
],
[
-0.07425572,
-1.27880679,
0.75549939
],
[
2.55964748,
-0.63095768,
0.61763458
],
[
-0.68957279,
0.41152203,
-0.30755861
],
[
0.26356818,
0.81939775,
-0.07709557
]
] |
[
[
5.627161707425016e-23,
-9.429623151216385e-22,
-2.3305778752017165e-24
],
[
-9.429643213561409e-22,
5.795917456276516e-20,
1.5320960795068647e-27
],
[
-2.3307709899977317e-24,
1.5324113632472831e-27,
3.562217651001722e-20
]
] | null | null | null | null | null | null | 4.924459
| 2.402493
| null |
CO_3289737972088432978975551
|
3289737972088432978975551491331094888948231634861606313134488535658640576538185556638522703602318431853542359560122825260653009253464385482491986909886686
|
1855323694782203510693259545497679866869351371521200398203550335382148848624755966980202729816941367112592520867161725959300795817963794372899179111566161
|
[
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] |
[
[
9.839933433820669,
7.92455234329058,
9.785539382908409
],
[
6.879034178821714,
9.396597146952162,
7.747751771361663
],
[
1.865708143556061,
2.4107631149457487,
9.355064819829899
],
[
4.911847027569101,
5.424819672456765,
6.017262618475304
],
[
0.0665443371582045,
9.42441174735262,
2.8438902081175845
],
[
3.4447667012283247,
9.008160839899594,
4.246780305269611
],
[
1.9542417054205012,
7.659534914596877,
2.606311929425442
],
[
6.151130667076385,
3.5183424910406993,
2.089535226690944
],
[
0.49042963583840454,
8.858851769225302,
0.6141631212505251
],
[
0.0992396928373515,
1.4385996461613282,
9.853235247820122
],
[
8.947501722711538,
1.6285171042854525,
6.820736662625977
],
[
7.895066499070871,
4.903804116735465,
0.8248032834031797
],
[
6.927814656819333,
4.166677393195198,
1.3495165959536382
],
[
8.443467554750036,
0.38278696744213103,
4.609089740391273
],
[
5.8137037625555985,
9.902241615480303,
7.092620797377847
],
[
3.9930577593318692,
2.902805449118106,
3.241979526756485
],
[
3.7438073491593817,
4.134258480106191,
3.9949753737428395
],
[
4.240197434917476,
2.669612387126013,
0.22272620821592404
],
[
8.974653640170036,
9.111960486730148,
9.17866057885692
],
[
0.9498834148841485,
8.730028123522228,
2.0764148437517345
],
[
1.2570813671312087,
2.0967860750545277,
6.15885307634545
],
[
2.8053407035364235,
7.843964882404392,
3.7882761419879745
],
[
4.389648073770383,
1.9499577943895527,
1.4218160742051
],
[
7.893299944000808,
9.24796934191653,
8.37702162595876
],
[
0.9118528271129586,
2.4320170243417443,
4.785666121076145
],
[
1.1525944602437055,
2.301832246058954,
3.464363753408964
],
[
1.1089500997439306,
6.134856021232978,
0.7369962450354874
],
[
4.05505742826351,
6.361793408204599,
5.562424641419832
],
[
4.9648163051608,
1.0482393306516111,
7.017484160949728
],
[
1.227246647767021,
1.9289487569807036,
0.7832851430708675
],
[
3.1742730717057923,
2.203539771218394,
2.2612193627954036
],
[
0.0393752357006085,
2.9456069944063077,
3.783627170883165
],
[
0.28346165433020404,
1.922662110799066,
7.312095433299332
],
[
4.468063756910103,
9.306044165472793,
4.892060851491412
],
[
8.84477547638278,
5.573410312099001,
0.36918293485389053
],
[
5.13765336771637,
2.6712364748547173,
2.4966718209479692
],
[
3.225234019356398,
2.421121669564812,
9.509382826427313
],
[
4.58167107131887,
4.45526077841935,
5.019690009443233
],
[
2.513313924632553,
1.569465190547919,
6.417772383312735
],
[
9.097934846722177,
0.0114868040482125,
3.5462012503225595
],
[
8.617149830284495,
1.016466316133352,
5.780539643366174
],
[
5.476552601276151,
9.229054554444264,
5.725770541682902
],
[
1.7867557601654427,
6.496869232184143,
1.721680255302231
],
[
0.6028047975676616,
2.110989249750854,
8.610968885678705
],
[
3.7148269343084905,
1.4898497245874551,
6.910702191112928
],
[
9.965541273925101,
6.469424087764292,
0.138563376540666
],
[
3.1136318378656367,
5.397290805994797,
3.663823925822883
],
[
3.122836666777818,
6.566298982586239,
4.4130460866817405
],
[
9.783245219121854,
0.037965648239715,
9.945767885939764
],
[
1.7951507431666447,
1.9858664579930543,
2.125317308161555
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_validation__3865",
"BB_training__14012",
"RR_validation__79",
"CA-9_training__4637"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4444045184342667454388342
|
4444045184342667454388342517526948910696804216863784556369941565263090069424847054020932469920891981620663539344423995276698529719403051537044873625526870
| 2025-04-16T16:30:42
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -397.913914
|
[
[
-0.4466192,
2.60810574,
-0.24715589
],
[
0.66816697,
-0.31689898,
1.86806041
],
[
2.33525828,
-0.51643674,
-0.48068458
],
[
-0.02271983,
-0.0004039,
-0.14514278
],
[
0.0609045,
-2.42125403,
0.10946494
],
[
-0.75113074,
0.21332502,
0.05533306
],
[
0.08697925,
1.1812061,
0.94766956
],
[
2.72241664,
4.1341432,
-1.75880755
],
[
-0.04615341,
-0.82279717,
1.38986282
],
[
2.12195829,
1.6231316,
-0.78029663
],
[
1.99314693,
1.94140499,
0.69438807
],
[
-2.52028232,
-3.93114328,
1.4502205
],
[
-0.35711787,
-2.04708382,
-0.05911125
],
[
0.61924045,
0.46358948,
-0.99528491
],
[
-1.57240637,
1.93779061,
0.00284023
],
[
-0.48861546,
-0.2702892,
-1.01122434
],
[
-2.11571078,
0.44509253,
-0.92562908
],
[
1.67012945,
-1.17069896,
1.60031548
],
[
1.92068282,
-1.03045669,
0.58241193
],
[
-0.70803849,
1.82738038,
0.41053279
],
[
-0.05625219,
-0.78330091,
3.27240889
],
[
0.39155663,
-2.2709274,
-1.66135876
],
[
0.35937149,
-0.30408913,
1.63427214
],
[
0.3243875,
0.6309013,
0.48342031
],
[
-0.25482504,
-1.18022636,
1.26801941
],
[
0.62358936,
1.83400274,
-0.06272166
],
[
-1.5194641,
-1.03469467,
-0.2958879
],
[
-2.35608607,
0.89713924,
-1.0745384
],
[
-0.73009241,
-0.09860035,
-0.88877591
],
[
-0.34344115,
0.83346942,
-1.3866531
],
[
-0.76402688,
1.62305397,
-3.04804375
],
[
-1.2730275,
0.30552841,
-1.36100968
],
[
-1.5624437,
0.08320393,
-0.80226729
],
[
-0.07421497,
0.2745523,
-0.85434507
],
[
1.32947378,
2.60013976,
0.30632092
],
[
-3.34528214,
-0.38265891,
-0.94937745
],
[
-1.81538737,
0.00710955,
0.82413646
],
[
0.37587689,
2.24983744,
1.00978315
],
[
2.28857285,
-0.91179264,
-1.10345049
],
[
1.17487497,
-1.35115352,
-0.81349842
],
[
-0.85761864,
-1.11466151,
-1.7927317
],
[
-0.66602791,
-0.5332447,
-0.3578249
],
[
1.33261705,
1.04162391,
1.04006898
],
[
-0.03125342,
0.75740625,
1.41225791
],
[
-0.22297996,
-0.67426512,
0.59958725
],
[
0.7518372,
-0.3053179,
-1.16669783
],
[
0.53639204,
-0.3138949,
0.67681574
],
[
2.52733804,
-1.80285915,
1.71872908
],
[
-2.28718811,
-2.6666947,
0.19499213
],
[
0.97369566,
-1.25734149,
0.47057169
]
] |
[
[
1.803517661369335e-20,
-2.5689778766780768e-20,
-1.8359018308092443e-21
],
[
-2.5689715396045843e-20,
8.505802591956376e-21,
-4.196523891302345e-21
],
[
-1.8358943507005323e-21,
-4.196516508219577e-21,
5.471376172507742e-20
]
] | null | null | null | null | null | null | 5.253199
| 2.158101
| null |
CO_3943218086231490645312582
|
3943218086231490645312582612640373928577318062383300970664711456440852134439492908685691792375358699507840297460865985529424373185748398910009874601650727
|
2038187203377124605155591662792242274009518559062242744171526256773735615275037988063914823828948784167878281521439031733094677565890259010359592715073580
|
[
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] |
[
[
8.844094710278979,
8.117629359388392,
0.661571376994591
],
[
6.473812701301372,
9.595402129446985,
8.027877631820452
],
[
0.8207252806404925,
3.1289436802246984,
9.753742290810019
],
[
5.99170411730526,
5.650758089620357,
4.853519639188885
],
[
9.532262322156585,
9.809017820931823,
2.944133466483654
],
[
3.3604731912343446,
8.915985269296092,
4.468768600594036
],
[
1.642985731805054,
7.876045810208815,
2.8320428398092288
],
[
6.206680042207071,
2.942245424536247,
1.3210188316820637
],
[
9.642831865189923,
9.184444193437056,
1.4217541318827702
],
[
0.1488998517190275,
1.212330936549957,
9.970262977305163
],
[
8.471755914009346,
1.560815844397278,
7.164596177413763
],
[
7.425125685040714,
4.9348387188273675,
0.006915160939344001
],
[
6.73793456390255,
3.952827120141277,
0.6838053737810016
],
[
7.961658192133566,
0.434449661660553,
4.987312357933455
],
[
5.277821250219326,
0.0021694798861225002,
7.495576584598512
],
[
4.126590420229624,
2.866780693613722,
2.988477475504843
],
[
4.260228682796254,
4.104698205192714,
3.7245453849611527
],
[
3.1968569427063955,
3.817420204458182,
0.1788833325637785
],
[
8.379974376501442,
9.16976546155639,
9.702645669492115
],
[
0.581552087055324,
8.91153930915737,
2.5586170405801427
],
[
0.9307138646345576,
2.258345738574149,
6.439584672772444
],
[
2.7549698064594965,
7.922971015745678,
3.7611314178314244
],
[
3.7041675597982406,
2.8530673627986602,
1.0984474792719645
],
[
7.404690313462219,
9.171696663315483,
8.719615019696725
],
[
0.9349203477625936,
2.4859968609501655,
5.002725505961617
],
[
0.8194531651723831,
2.295255170311166,
3.617995798740061
],
[
0.3915565016794866,
6.530650576643494,
1.2106148345005017
],
[
4.941068517942221,
6.371274879520863,
4.435115736500032
],
[
4.223020529214453,
0.9407296384344042,
7.9577511301991155
],
[
0.796704747389719,
2.1774505642157416,
0.9056867686459217
],
[
2.883276733305973,
2.374842062877781,
2.334551079876404
],
[
9.844479500744834,
3.049992096089852,
4.346618940401105
],
[
9.767743653423913,
2.0794898804275332,
7.384756874508538
],
[
4.23129532412894,
9.174383561407005,
5.362462136753211
],
[
8.347716213729578,
5.71209717365644,
0.148143056409915
],
[
5.025440954443686,
2.6893777825536302,
1.8670609838571426
],
[
2.1153319060810443,
3.7028942454464735,
9.559404348824904
],
[
5.38482920962566,
4.573600286440185,
4.27540894767385
],
[
1.7460322798844417,
1.9547601226956148,
7.656501339314252
],
[
8.610292415574678,
0.23077691179333704,
3.922697075769336
],
[
7.971658580259802,
1.1056353862435035,
6.134990496016617
],
[
5.076252940799786,
9.4959350483425,
6.265165283602257
],
[
1.2311850804905227,
6.776317423655248,
2.067530416497154
],
[
0.5153661162038901,
2.0083895855549856,
8.656705797696548
],
[
3.0964593280693595,
1.5075529402163408,
7.756665970893749
],
[
9.085631003461037,
6.734223519446181,
0.7153036441276355
],
[
3.3938295314369356,
5.270102237787293,
3.4334863049832314
],
[
3.5848900252219917,
6.609818359464667,
3.7749360636184366
],
[
9.466311931943947,
0.092217331717588,
0.229603604320041
],
[
1.4667085724998246,
2.308188327585784,
2.304801780972849
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__1158",
"CA-9_training__14773"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4447824496779936443189027
|
4447824496779936443189027349298263026031396787201533531635792491445822365495939216617478538812692617496332015990592924237428692162285717083253527331433915
| 2025-04-16T18:27:25
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -508.524752
|
[
[
-1.04983746,
1.21810564,
0.95049975
],
[
-0.46438514,
2.16124162,
5.24624081
],
[
1.47977883,
0.18499899,
0.71912282
],
[
-1.00907494,
-0.93707983,
0.2247088
],
[
-1.5406311,
-2.61849703,
-4.34785782
],
[
0.24788906,
0.29578191,
2.48982483
],
[
-4.39830616,
-1.97925734,
-4.68955791
],
[
6.92694348,
1.66348143,
-1.32441889
],
[
-3.94302986,
0.25323423,
-0.02280765
],
[
-0.67851971,
4.84661801,
-1.73747928
],
[
0.01044349,
-4.89308027,
1.42431092
],
[
-0.92640175,
1.28783894,
1.64029282
],
[
-1.26368488,
-4.21361998,
1.34672796
],
[
-0.82469458,
1.393749,
4.30478827
],
[
1.82695014,
-1.21644444,
-1.16787328
],
[
1.08228087,
-2.56782435,
-2.0080086
],
[
1.13483519,
4.30064529,
0.46902159
],
[
-0.14451234,
0.79941576,
-0.9157476
],
[
-2.11317181,
-0.86025714,
3.08379793
],
[
1.86404335,
-1.35160194,
-0.86562821
],
[
-1.3325287,
0.21953302,
3.31388494
],
[
0.98074911,
0.69021084,
3.26883046
],
[
1.69783343,
-1.47974936,
-2.16850315
],
[
-0.32329595,
-1.67667976,
-2.9547566
],
[
-2.52376111,
0.31196323,
-0.77130445
],
[
-0.27684959,
0.98564556,
-0.63833396
],
[
-2.54752049,
-2.49188547,
2.72261922
],
[
0.90981655,
2.72904234,
0.48721245
],
[
1.33021197,
1.57847907,
-2.29569175
],
[
2.89738931,
-1.28809059,
-2.28313641
],
[
-0.71588674,
-0.16651022,
0.60871727
],
[
1.05386811,
-1.58171692,
-0.79573679
],
[
-1.55587144,
-3.47700167,
-0.6862553
],
[
1.24730074,
2.44817417,
-0.36521274
],
[
0.8465523,
0.72018376,
1.82978233
],
[
0.29779372,
2.36874328,
1.6783152
],
[
1.79322906,
-1.70264531,
0.23231261
],
[
-0.12992827,
-0.27571223,
-2.50611137
],
[
-0.54841468,
-0.18633982,
0.80257928
],
[
1.19639517,
-2.06350273,
1.9461413
],
[
4.07345673,
-1.66111123,
-0.09556276
],
[
-1.71423083,
2.24748088,
-1.15560763
],
[
-1.45508741,
1.43467077,
-2.85055679
],
[
2.32633776,
-0.80955779,
1.30825854
],
[
0.45412682,
2.92255979,
-2.74009463
],
[
1.53935346,
-2.25906768,
-0.01186319
],
[
0.76095627,
0.32736777,
-1.77849771
],
[
-0.15292826,
-1.19802278,
-0.89910943
],
[
-1.18762223,
3.92112973,
-1.75764922
],
[
-0.43419393,
-2.99383525,
4.93936991
],
[
-1.8862419,
0.47724124,
1.10315687
],
[
0.12595703,
-2.72734527,
0.18745758
],
[
-0.7812856,
2.2684154,
-1.73250306
],
[
-1.98826219,
1.76467756,
0.32430734
],
[
-2.09783761,
0.09162811,
-1.26120252
],
[
0.36792608,
-0.4822506,
0.41282619
],
[
0.45160264,
2.55935916,
-0.33665234
],
[
-1.7966433,
0.70481135,
0.39264725
],
[
2.88055631,
-0.01769472,
-0.29408539
]
] |
[
[
-5.589467226192783e-25,
-1.733348847540294e-24,
7.337493150135692e-23
],
[
-1.7330343345616112e-24,
-5.713512584612458e-23,
7.270853518343889e-24
],
[
7.337523983812562e-23,
7.271113534284868e-24,
2.4699058175588706e-23
]
] | null | null | null | null | null | null | 7.245951
| 3.173068
| null |
CO_1356313175495213195715111
|
135631317549521319571511138683822405388517921339455470625486026984906593442980767836570285254553773183538683269351638346142206117135572932667401786096746
|
5974022590084836035047385519533347404311073816891997012024082422330811718742713097973641478214086105323161819395697094303000226599997630409558790898043791
|
[
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] |
[
[
10.995122980000001,
9.264758599999999,
11.497337490000001
],
[
10.63369839,
6.60096009,
10.4089028
],
[
10.13732967,
5.78583729,
9.40571971
],
[
9.82891567,
7.2961569,
11.47184633
],
[
8.79874848,
5.63379354,
9.43232369
],
[
8.04987757,
5.48967621,
8.03210237
],
[
10.95660268,
6.107622129999999,
8.27998702
],
[
10.076372600000001,
6.12913631,
7.070314789999999
],
[
8.815065590000001,
5.69541718,
6.87518267
],
[
6.4726374600000005,
8.39424708,
5.750871009999999
],
[
6.870144209999999,
7.14669222,
6.06204479
],
[
8.16183787,
6.51458666,
5.771908
],
[
7.40177263,
9.35069326,
5.11470585
],
[
5.17124598,
7.80236165,
7.52671124
],
[
6.4751327199999995,
11.17122411,
6.61976294
],
[
5.4224663699999995,
8.93537459,
6.69432443
],
[
7.455958600000001,
10.60979112,
5.67695365
],
[
9.33478483,
11.794062290000001,
6.84569923
],
[
8.40565612,
12.2684019,
7.78323767
],
[
6.96732539,
12.01552486,
7.71229837
],
[
8.93516158,
11.055514120000002,
5.62417358
],
[
10.84966384,
9.587300619999999,
5.98206047
],
[
11.190259180000002,
10.48381245,
7.189871030000001
],
[
10.58865366,
11.62859602,
7.63749157
],
[
9.70986943,
9.85353609,
5.2959146299999995
],
[
9.132195829999999,
7.44658803,
5.2989255
],
[
10.43652882,
7.19826801,
5.94420011
],
[
5.45684887,
10.22180862,
7.13488011
],
[
11.1338525,
8.2300451,
6.4895211800000006
],
[
6.00471297,
6.72565305,
7.276746129999999
],
[
5.12095556,
8.07957674,
8.944364530000001
],
[
11.78457969,
8.75887736,
10.444910839999999
],
[
10.29968341,
8.43757243,
12.26714101
],
[
11.69936124,
7.38546589,
9.99080565
],
[
11.81271962,
7.1678235599999995,
8.54909447
],
[
11.82577477,
9.770927480000001,
9.47027381
],
[
11.819305759999999,
9.636649409999999,
8.12197576
],
[
11.847957220000001,
8.2713024,
7.73154101
],
[
7.8121040100000005,
9.75360397,
11.54996592
],
[
8.85408909,
10.71226508,
11.19022705
],
[
10.221669219999999,
10.51141518,
11.11721562
],
[
11.05425493,
10.86289341,
9.984253339999999
],
[
8.34229542,
11.687036580000001,
10.349031519999999
],
[
6.6691217599999995,
5.97989144,
8.25807538
],
[
9.0579179,
12.00579304,
9.231035360000002
],
[
6.0703073,
8.20744292,
11.128176029999999
],
[
5.55017819,
9.49075116,
10.81011181
],
[
7.46503014,
8.31528735,
11.6143371
],
[
6.62267572,
10.3320679,
11.05258366
],
[
6.94311637,
11.50318277,
10.07791671
],
[
5.15477077,
9.44948043,
9.395977349999999
],
[
5.27456688,
10.582798180000001,
8.5348143
],
[
6.29773075,
11.5117472,
8.905821959999999
],
[
7.95266834,
6.138657670000001,
10.39742321
],
[
6.680325610000001,
6.28551931,
9.718434199999999
],
[
8.37420901,
7.18597191,
11.30961057
],
[
5.71569648,
7.2214876299999995,
10.08694983
],
[
10.45470063,
11.708974060000001,
9.04173237
],
[
8.70480614,
8.78814643,
4.97523853
]
] |
[
true,
true,
true
] |
C59
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 59
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__11070",
"BB_validation__1743",
"RR_validation__198",
"CA-9_training__25882"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1013978104527258538079643
|
10139781045272585380796432740551302562687103273883882788464355300791780222897772971875067723827636087715441170069209062921474544356197339039877101953566708
| 2025-04-16T17:58:31
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -536.472197
|
[
[
0.31253309,
2.01111272,
2.14488308
],
[
0.41761541,
0.9216383,
-0.43455783
],
[
-1.41849412,
0.84137271,
1.8628536
],
[
0.98729321,
-0.04847741,
-0.76274287
],
[
2.07021691,
-2.10428235,
1.86032817
],
[
-0.4280064,
-1.26583723,
-1.29057055
],
[
-0.55711416,
1.30273802,
0.13538551
],
[
-2.83758306,
3.77350065,
0.00191428
],
[
0.8307264,
0.57281451,
1.87219497
],
[
-0.49974787,
0.30769267,
-4.00090345
],
[
3.53335696,
0.03677691,
1.46293715
],
[
0.80007739,
0.36816545,
-0.11162492
],
[
0.58049378,
-1.51360576,
0.24770819
],
[
0.35206189,
-1.28882771,
1.53132175
],
[
-1.10207668,
0.84179476,
1.01648768
],
[
-2.389639,
0.62785131,
1.7148972
],
[
0.89571951,
-0.70314409,
1.86379895
],
[
-2.8887987,
-1.8784704,
-3.51024225
],
[
1.94502735,
-0.29163248,
-0.0103853
],
[
0.94753644,
0.32643124,
2.56274262
],
[
1.29583638,
2.41446998,
1.08913038
],
[
1.27275484,
2.15763448,
-3.18019607
],
[
-0.45650421,
-1.06811397,
-4.78204341
],
[
0.42815764,
-2.41200612,
1.16724666
],
[
-1.20311966,
-0.27954692,
2.86294072
],
[
-0.99889659,
0.45448275,
1.50908257
],
[
-1.80726856,
0.40602684,
-0.05748853
],
[
-2.85937906,
-0.93280416,
-1.45685719
],
[
0.01248233,
-2.16363088,
-0.83454045
],
[
-0.71680669,
2.52561313,
0.42833987
],
[
-0.42527249,
-2.79852254,
1.62618683
],
[
0.7036391,
3.34502877,
-1.61271212
],
[
-1.76341904,
2.14592034,
-3.60409212
],
[
1.79975319,
-1.64839853,
-2.93249397
],
[
0.17554382,
-0.48116276,
1.04795447
],
[
-0.69115298,
-0.12919192,
1.13632461
],
[
-0.87279039,
0.42011325,
1.2980835
],
[
3.22726623,
-2.09471608,
-1.26539053
],
[
-0.21336012,
-1.14138975,
-1.03481544
],
[
-2.4622475,
-0.69334935,
3.68109056
],
[
-0.14047971,
1.81185286,
-1.1851569
],
[
-2.13179421,
3.4578628,
-2.74040855
],
[
0.06701364,
-0.28363123,
0.36760034
],
[
0.48412726,
-1.47452365,
2.12400155
],
[
3.55722245,
-1.68623904,
-0.7709132
],
[
-0.57089587,
-0.31258006,
4.0018079
],
[
-0.14459247,
2.51173204,
0.39260357
],
[
-2.10721846,
-0.00930395,
0.40890257
],
[
0.22317722,
-0.31309397,
-1.23298378
],
[
-1.91461205,
-2.06029607,
-2.4616734
],
[
0.23890604,
-1.23855162,
-2.11492047
],
[
1.69375492,
2.29764511,
-2.19435975
],
[
2.61649383,
3.81659266,
-2.04144262
],
[
-1.14956124,
-0.77983813,
-0.10383431
],
[
0.44073073,
-0.47471985,
0.17675183
],
[
-0.37955033,
0.50551109,
-0.13586725
],
[
0.51244824,
-3.84787064,
2.81424249
],
[
0.61377263,
0.99813263,
-1.5354438
],
[
0.82824645,
-1.01614321,
-0.05320552
],
[
1.26634363,
-2.76650627,
3.04222575
]
] |
[
[
5.092471278705778e-22,
-2.6330881788519568e-23,
4.131587304238875e-23
],
[
-2.6330872660073898e-23,
3.1152624346479546e-22,
2.8257086554831087e-22
],
[
4.1315880438143746e-23,
2.825709086918499e-22,
6.542709750350908e-26
]
] | null | null | null | null | null | null | 5.057658
| 2.732155
| null |
CO_3349011470967176768972779
|
3349011470967176768972779049819962187740579541663666692488483445976495731117910548974947456177255251187730054968615073798625889961800006780010697426501918
|
3873462182524084405617001295603330395890658606035225019880387839666779689888858055108070112896773627079372405861115718510572818519153271646797969968640049
|
[
[
16.96531538,
6.7e-7,
1e-8
],
[
6.7e-7,
16.96532004,
-3e-8
],
[
0,
-1e-8,
7.41033976
]
] |
[
[
11.794567896751017,
9.560463188059787,
6.076235089481759
],
[
4.870220864305553,
8.41941586792301,
4.7789865667872355
],
[
5.757383304253571,
7.231083450545189,
7.206728216330003
],
[
5.522290173331753,
7.094022663134171,
2.2876585014943878
],
[
5.527097298488072,
7.171085590501266,
4.707909480436448
],
[
6.174037009869242,
6.734808497960451,
5.966885153530984
],
[
6.123650017827106,
6.5989963653839565,
1.058856845044433
],
[
6.012885843044094,
6.451850199136094,
3.5076726091945103
],
[
7.328836474070227,
5.8721890325696355,
5.9496246218510676
],
[
7.366381566633244,
5.906659177796857,
1.1423847888113805
],
[
7.223205327037869,
5.773894851505321,
3.4933494617982426
],
[
8.04279394377066,
5.746857248254391,
7.250876579179647
],
[
8.043083203128711,
5.765362686693248,
2.3347075676033393
],
[
4.971815282086995,
8.464297120518298,
2.276613831954948
],
[
8.03472557541667,
5.654039985423039,
4.711999547524286
],
[
9.508276717391523,
5.736637403999778,
2.314005598743854
],
[
9.440109068111997,
5.88441890783457,
4.742773281004015
],
[
10.196128320125881,
6.143924542865346,
6.102453839996137
],
[
10.112167649527194,
6.057941250545968,
1.1251115845953676
],
[
10.163883698360264,
6.041421608265379,
3.526378829436791
],
[
11.357934691374586,
6.854841734907409,
6.058994790350342
],
[
11.284002730048101,
6.82941750992489,
1.2058365647178255
],
[
11.3544352571833,
6.890599203717317,
3.6830909895032704
],
[
11.662621263195481,
7.515517622917998,
7.321350094957727
],
[
11.749702189463106,
7.471456661060629,
2.366880964803847
],
[
11.80008459598167,
7.483487277122417,
4.8329652658203575
],
[
11.996996655363368,
8.869782790952078,
7.339287487079713
],
[
9.50833508390306,
5.88417562438576,
7.302187995400838
],
[
5.073839771333435,
8.527412688996703,
7.268212691864272
],
[
4.816770648209737,
9.126586053003775,
3.537970741212632
],
[
4.940901284460552,
9.2342147301817,
1.070955182689753
],
[
11.671462646876602,
9.521577827985459,
1.196477893895927
],
[
11.91045813809718,
9.61951845703853,
3.6590354659731177
],
[
11.185275103211897,
10.876608941110957,
6.181147416567847
],
[
11.057292664830278,
10.846794598327198,
1.179715258033008
],
[
11.219373183116558,
10.914131653187903,
3.6332771222707243
],
[
10.724040114239903,
11.442418631373819,
7.339476445444038
],
[
10.52729827031608,
11.406882052911092,
2.461950503110617
],
[
10.752793947432943,
11.411225010780884,
4.916700319064031
],
[
9.569748421742519,
12.300335310243565,
7.22782329791132
],
[
9.34225659804781,
12.104303579450677,
2.4440853576718498
],
[
9.456718180108723,
11.908192793970755,
4.922619548614772
],
[
8.77130113232241,
12.316026335122753,
6.0718503847910394
],
[
8.772858552060123,
12.411888713163641,
1.0724188696387262
],
[
8.672862604387515,
12.318738071177986,
3.709725814316572
],
[
7.323779707533005,
12.32081473955736,
6.057531606721293
],
[
7.379446291728101,
12.102297354582818,
1.1525784412371083
],
[
7.302795480528254,
12.369827212220647,
3.684115382794511
],
[
6.635100539999248,
11.996704146979999,
7.346662767242767
],
[
6.686786903716361,
12.08617874454538,
2.46116759725002
],
[
6.551619829876424,
12.207076151292721,
4.919651853506794
],
[
5.45726312775748,
11.145733487118921,
7.365001876891336
],
[
5.474023841720034,
11.15297632885732,
2.4408281422325033
],
[
5.452063094278742,
11.280908749367576,
4.87623333998143
],
[
5.04238378341256,
10.602190236014549,
6.084107680413894
],
[
5.149264081714266,
10.576356984370939,
1.1832445034429075
],
[
4.982682163737422,
10.697390960756872,
3.6025170950476775
],
[
4.792996813773061,
9.15979820744484,
6.0547871173857075
],
[
11.887632634783284,
8.89291314096355,
2.41794865189703
],
[
11.92753387082286,
8.939451048009321,
4.817524264259571
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__3897",
"CA-9_training__29108"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1013937892919946134013594
|
10139378929199461340135945329138919805548210363509385218910913040632615500250271113415138665255616610574749429766599686018025605211732676870660744631988835
| 2025-04-16T16:07:22
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -522.070575
|
[
[
-0.79090899,
-2.17463347,
-0.68527823
],
[
-0.65019799,
-0.28737245,
-1.08244314
],
[
-0.847207,
-1.89351682,
-0.94527373
],
[
3.90358854,
-2.17573972,
2.53515431
],
[
1.07373106,
-0.17173931,
-3.31906398
],
[
2.12922267,
-1.95637225,
2.77171812
],
[
-4.39666041,
3.75351518,
-4.39154527
],
[
-1.79528711,
-0.06174776,
1.3386173
],
[
-1.03386617,
0.63497076,
2.15780973
],
[
0.23214666,
-0.5093699,
1.26732069
],
[
-1.27020714,
-0.33786849,
-0.50074515
],
[
-1.05541271,
-0.22232495,
0.35737545
],
[
0.30089986,
1.23048299,
-2.16609157
],
[
0.56775698,
4.33948748,
-1.58901081
],
[
0.87013848,
1.35704797,
-1.79762631
],
[
-2.15973927,
-0.39324557,
3.75063607
],
[
-1.3115519,
-0.09033147,
-1.69884519
],
[
2.75608289,
0.17553397,
0.37426249
],
[
0.62647041,
0.94714508,
0.03865973
],
[
-0.2723532,
-1.97786602,
-1.78808948
],
[
-1.58240445,
1.28124007,
0.04417692
],
[
0.55534575,
0.46017354,
-0.75891161
],
[
1.46482814,
4.62284923,
-0.00031372
],
[
-0.48167805,
-1.3709981,
1.07475844
],
[
1.33659581,
-0.77907923,
2.89746403
],
[
1.22670956,
-0.9808593,
-2.26311718
],
[
-0.24295335,
-0.28044822,
-0.78931708
],
[
1.78297396,
-1.3563008,
2.09737057
],
[
-2.12614753,
-1.44575891,
-5.00996148
],
[
0.95381664,
2.70194059,
1.17038007
],
[
0.648335,
1.69836741,
0.16070002
],
[
1.50791153,
-2.80971869,
1.77315452
],
[
0.30332908,
2.26225717,
2.68272992
],
[
-2.35280941,
-0.162521,
-3.5990773
],
[
-1.67393384,
2.61707785,
0.52172457
],
[
-0.32347891,
-0.24203043,
2.32647134
],
[
1.75615755,
-0.78364137,
1.89979925
],
[
1.14446567,
0.37749386,
0.35380251
],
[
1.06490302,
-0.83998645,
-1.52075869
],
[
-0.11738261,
1.4806986,
-2.21038329
],
[
0.43243446,
-1.15866885,
1.85520424
],
[
-0.35576009,
0.25571977,
0.56618034
],
[
1.39694902,
-0.51965763,
-0.84358468
],
[
-0.5343756,
-2.40444803,
1.67341665
],
[
-4.18857386,
0.23999082,
2.26982463
],
[
2.53140785,
1.0952177,
-0.30127915
],
[
2.50186162,
-0.78642867,
-1.10359985
],
[
3.01112003,
1.34035688,
-0.84735874
],
[
-0.56246242,
0.50855232,
1.59981894
],
[
1.59449049,
-0.43517081,
-1.31626553
],
[
-0.10880017,
0.87071199,
-0.91885026
],
[
-2.85139587,
-1.81531077,
-1.3978053
],
[
-3.69434342,
-3.25128125,
-1.88552058
],
[
-1.62712129,
-0.4642894,
2.6144187
],
[
0.3257249,
-1.33530248,
1.77644584
],
[
1.22236923,
0.68394147,
3.69067257
],
[
0.0862041,
-1.19887775,
-2.95592844
],
[
-1.22217296,
1.29653203,
-1.82024836
],
[
0.3205472,
0.4340435,
1.86028551
]
] |
[
[
-1.883565189754111e-24,
-1.4776303255408988e-24,
7.272043399546916e-23
],
[
-1.4776305931456597e-24,
1.2112760287769949e-21,
2.773275231967848e-23
],
[
7.271901804632293e-23,
2.773278012862841e-23,
-1.7341112518611354e-21
]
] | null | null | null | null | null | null | 7.259833
| 2.807054
| null |
CO_9326661462543832267313672
|
9326661462543832267313672726352906803221297421016389207022850916665757229836290098693384361815415741416452063590914275473146192880273093384599071933866030
|
2775373920505030570835846982185164504187390982991684961496916318349185923979776513396987678224445411258938281654861950391063370072040404100884301180019887
|
[
[
16.43690953,
0.12594176,
0.00000423
],
[
0.13026125,
17.20214491,
-2e-7
],
[
0.00000154,
-1.1e-7,
7.3561753
]
] |
[
[
11.266401666363452,
9.8753922892639,
5.732350037026412
],
[
4.6999627153909564,
9.16709635152393,
1.8072866834321617
],
[
4.727460027726277,
9.138480801072177,
4.257953017098719
],
[
4.955008077711701,
7.657318040875975,
6.627816764955381
],
[
5.239453321235323,
7.840923577594968,
1.802060719148882
],
[
5.270924857176474,
7.825074552895013,
4.156594200868801
],
[
5.6750062164527675,
7.091307926834624,
5.519207428326172
],
[
5.626907195347137,
7.21509803452865,
0.5161073730354588
],
[
5.846218781970237,
7.300795670573749,
2.9152071128035164
],
[
6.687516338420392,
6.1672605249081025,
5.419920815025323
],
[
6.710868751563216,
6.293963602465434,
0.5451083558641792
],
[
7.052652983530466,
6.499273620958457,
2.8992259227589536
],
[
7.22917318774863,
5.7216920980032615,
6.705830130709768
],
[
4.456533784784635,
8.963418458438055,
6.725542966380726
],
[
7.630831795534708,
6.159516860248213,
1.6408985175182098
],
[
8.667177660765555,
5.7259454085042965,
6.805134821522256
],
[
8.80418457527968,
5.751979017828429,
4.47188677051669
],
[
9.384888442023758,
6.014513917772351,
5.703121387285165
],
[
8.957783822881396,
6.141380183238096,
0.8363113010127498
],
[
9.630147136731685,
5.955414750190283,
3.4309765526933726
],
[
10.488924523168404,
6.998304873675388,
5.744488300785435
],
[
10.033017712728538,
7.143362905219483,
0.8377848590196952
],
[
10.419268905206097,
6.9756436491620075,
3.252249782803137
],
[
10.633601108530806,
7.745740527852815,
6.939635241736983
],
[
10.572434903950823,
7.734053874589795,
1.9775094491510945
],
[
10.693490313728121,
7.746092971119323,
4.55956084885981
],
[
11.124255978983228,
9.100488382707944,
6.94117014207946
],
[
7.4188154253508145,
6.0763893308337735,
4.188708307982582
],
[
11.155889474034257,
9.076578197083155,
2.068398952179015
],
[
4.54291315310611,
9.818707997427246,
3.0189786161189556
],
[
4.477056630463291,
9.753421771627924,
5.5174224756434675
],
[
11.051171693810243,
9.835181891881357,
0.7862549295010524
],
[
11.086214795276238,
9.777509497610081,
3.207967506647469
],
[
10.937219782954777,
11.276487935394304,
5.777581289694366
],
[
10.677361383294485,
11.13367391228709,
0.7641411228183217
],
[
10.703029571534339,
11.178144921180307,
3.1792819833984467
],
[
10.27116432579795,
11.769161448244986,
6.89007043518355
],
[
10.198187310350729,
11.72926575555176,
1.9721767335247877
],
[
10.35531933810641,
11.775104075624823,
4.509982733800464
],
[
9.113255949734219,
12.540402005222417,
6.91672552205432
],
[
9.139631362397814,
12.694295222052709,
1.958400979782781
],
[
9.15460850019939,
12.521544431853,
4.4796121505687365
],
[
8.417982334214418,
12.792305513822814,
5.688269737586995
],
[
4.568716219136192,
9.871532825880626,
0.5288389120627011
],
[
8.536154297863503,
12.982154978347674,
0.724559394714594
],
[
7.006578417276078,
12.834166912173886,
5.653233381931554
],
[
6.987652876708758,
13.12510322994426,
0.7707548186908655
],
[
7.0211639687030045,
12.84553582687616,
3.2519581122179564
],
[
6.364776698088077,
12.777787448005233,
6.86313323512669
],
[
6.310197683552168,
12.874817101781614,
2.0110190443722478
],
[
6.368156680806158,
12.588966983257126,
4.4408207751230275
],
[
5.297906745722013,
11.892690746026842,
6.759690876777219
],
[
5.293170406961841,
11.945895009318923,
1.9217346886792217
],
[
5.249042475249854,
11.798361998215764,
4.29827540168342
],
[
4.831087603211627,
11.222510497457952,
5.511584465441675
],
[
4.836770622898097,
11.261234342693726,
0.5402279399301598
],
[
4.825945020545627,
11.275111975885205,
3.1010588732112665
],
[
8.47336146624942,
12.761310949488806,
3.258091036332658
],
[
11.094602188222737,
9.104436618670984,
4.4757325346284444
]
] |
[
true,
true,
true
] |
C59
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 59
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__19679",
"BB_training__16474",
"RR_validation__3957",
"CA-9_training__4477"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1014031448408472539702400
|
1014031448408472539702400172165592359033357780844116473060752470426389708032527015939905770743670916211797807176930747214397488000345857919045294827209796
| 2025-04-16T17:09:42
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -399.333519
|
[
[
-0.76495981,
2.75037685,
-0.16602523
],
[
-1.62832967,
-0.41104311,
-1.56877478
],
[
-0.76559327,
-0.3465216,
1.88014816
],
[
-0.71083639,
0.64881609,
-0.85562717
],
[
-1.47627457,
0.65175168,
1.39987298
],
[
1.1696609,
0.58535908,
2.68433933
],
[
-1.16004279,
-1.63571366,
-2.53741468
],
[
2.44291793,
1.36887883,
-1.63359806
],
[
0.21257848,
1.0196557,
0.24610986
],
[
0.96495095,
2.13502122,
-1.15625948
],
[
-0.0204193,
1.44114832,
0.17031567
],
[
0.18013709,
0.24269876,
-0.83213589
],
[
-2.16506427,
-1.38815878,
1.511291
],
[
-1.68906108,
2.47201122,
4.47723503
],
[
0.17818999,
-1.25207295,
0.41716561
],
[
-1.07249158,
0.41780251,
0.26416203
],
[
1.14467229,
0.84806684,
3.36008169
],
[
-0.14188776,
1.13366139,
1.6066146
],
[
2.28961941,
-0.37641772,
2.23005551
],
[
-2.44927323,
-0.19554486,
-1.15618181
],
[
0.51941643,
-0.34482902,
0.50624632
],
[
4.14189583,
-1.4969216,
0.7083454
],
[
0.09842714,
-0.83744725,
-1.31144819
],
[
0.23565283,
-0.76099053,
-0.27173833
],
[
-0.3436203,
1.82284818,
-0.77815268
],
[
2.61520424,
-0.22671144,
0.83926687
],
[
1.1453839,
-1.66330889,
0.48771232
],
[
-0.05617123,
1.15364217,
1.43762922
],
[
-4.1244825,
2.16834394,
-1.63187461
],
[
1.97350163,
-1.48792985,
1.0869371
],
[
0.75404215,
-0.92265276,
-0.22817388
],
[
0.75423401,
-0.43590109,
0.91678585
],
[
0.11112888,
-0.52571588,
0.06750875
],
[
-1.20167318,
-0.01782247,
-0.6120698
],
[
-1.83975824,
-2.27589658,
0.46675942
],
[
-1.47951597,
-0.39920738,
0.67694281
],
[
-0.61395506,
-0.61934918,
-0.65832445
],
[
0.03505289,
-1.94771887,
-2.66228532
],
[
3.039985,
-0.71954242,
0.14840732
],
[
3.37867827,
-3.06923078,
-5.08357296
],
[
-1.05487928,
-2.6244595,
-2.71548865
],
[
0.74390462,
0.61788862,
0.20841113
],
[
1.1301606,
1.63526942,
2.30544821
],
[
-0.68294185,
0.06666129,
-1.85584594
],
[
-0.25153418,
-0.29574937,
-0.01287207
],
[
-0.47258958,
0.22091528,
-1.7823768
],
[
0.72595223,
-2.80971272,
-1.96167248
],
[
-0.92311619,
3.7009837,
2.08881069
],
[
-0.18781656,
0.42096119,
0.83499403
],
[
-2.70895445,
1.56408963,
-1.55636274
]
] |
[
[
2.639682535417314e-22,
-2.2444032407893198e-21,
-3.7902735608353134e-22
],
[
-2.244391288994405e-21,
-1.7209468847404776e-20,
-2.080037644320895e-22
],
[
-3.790264763723163e-22,
-2.0800527274439814e-22,
2.499831088205069e-20
]
] | null | null | null | null | null | null | 6.832156
| 2.407733
| null |
CO_1007049383618502247299008
|
10070493836185022472990082338075941934217442806830942652926436207234518017493736837216568759004036814962222209757903707168298970259763380346164853211892070
|
1913842830704297262166976632660713482885365562167265820359844566581538965644628825990580842535602050577630370764523127989210835451042584610421679096307937
|
[
[
9.99069715,
0,
0
],
[
0,
9.99069715,
0
],
[
0,
0,
9.99069715
]
] |
[
[
9.873115536264963,
7.864966826418265,
9.780422747270007
],
[
6.951027042577643,
9.605621713468691,
7.815882531320316
],
[
1.976636452524055,
2.3522347137388753,
9.375559036614607
],
[
5.0458439561634165,
5.442532878782801,
5.8092146426051885
],
[
0.18271286668834502,
9.55190832875326,
3.0473463596705885
],
[
3.3260294635539474,
8.72031876440397,
4.108268580633211
],
[
1.6645743295555746,
7.676144848236638,
2.6716250130668806
],
[
6.448596181694772,
3.559208738383974,
2.0219497589827373
],
[
0.399459243032108,
8.792715352231731,
0.7707062559171887
],
[
0.30112310884500254,
1.2022350373589676,
9.97519288681383
],
[
9.156427581140225,
1.4015751215931433,
7.027860199288803
],
[
8.157407719719004,
4.982108503508934,
0.7137251139779356
],
[
7.365977161261741,
4.191686605835936,
1.390874685317607
],
[
8.56474832401183,
0.576529563784076,
4.766576995938611
],
[
5.91671594263679,
9.857445527413075,
6.928185611404513
],
[
4.1296076107689235,
2.8871552218465744,
3.0980363596144866
],
[
3.690682616320028,
3.964543110782111,
3.912172975298497
],
[
4.445801686264701,
2.0435922065908967,
9.828494585118776
],
[
9.081288447037819,
9.006700000162319,
9.082807932167363
],
[
0.9366749139960766,
8.80564661127389,
2.1618069308043286
],
[
1.2447389597790701,
2.0874864344263933,
6.0588658795473345
],
[
2.4777598308709052,
7.695150650959941,
3.7477864440202833
],
[
4.47057052273201,
2.2280250717005856,
1.2469016459911306
],
[
7.976974530306345,
9.294729601043446,
8.411312895600647
],
[
0.7826214610591932,
2.1610579282389932,
4.668107186223638
],
[
0.9213323002897931,
2.174245848290936,
3.2561365444319774
],
[
1.0096723423504377,
6.253800765687161,
0.7475755940615656
],
[
4.144208714932734,
6.093357962201938,
4.961368615481306
],
[
4.931855196937463,
0.7924654947750311,
6.985720737500733
],
[
1.292043711900662,
1.9532044712423882,
0.748808945624733
],
[
3.2727014200275923,
2.263426207888867,
2.1899129598406515
],
[
9.777015420007,
2.8277263591055712,
3.735163797613087
],
[
0.387266995858134,
1.9629917577984142,
7.355302600891823
],
[
4.327990686123101,
8.926133719554091,
4.944661272544333
],
[
8.820979034469081,
5.7621907289804835,
9.976178768808593
],
[
5.3504437277096475,
2.810234846349294,
2.205168454667787
],
[
3.328278669203327,
2.3727223366634655,
9.325110611727796
],
[
4.38281223896641,
4.51737763822856,
5.079236862317576
],
[
2.5377399802806453,
1.7351941718021786,
6.326851244643389
],
[
9.3240186285293,
0.047215435289071,
3.9382069337459105
],
[
8.605921085943669,
1.3369617863800907,
5.888467845886994
],
[
5.165013591210445,
9.240669639043883,
5.88672187165306
],
[
1.516793236103404,
6.518124939905626,
1.8296340340077557
],
[
0.8152535756253806,
1.9182348332640153,
8.718169066098206
],
[
3.7513474282054577,
1.38747005554283,
6.677643404090531
],
[
9.936816121386393,
6.510032475214126,
9.967394847967341
],
[
2.8789371740918983,
5.093669623234409,
3.699839989420747
],
[
3.2052634150093207,
6.346289344832371,
3.9775076388457795
],
[
9.83970444704199,
9.889969043101242,
9.982561225775898
],
[
1.9113867099025477,
1.9247572598983926,
2.1165053134613117
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_validation__79",
"BB_training__4265",
"RR_validation__1050",
"CA-9_training__13793"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1050358761625054671195724
|
10503587616250546711957248371906293958610944708504667454510414259586772800306186723146909728394302166383214749402111257572335303810551315100808179062969633
| 2025-04-16T15:45:03
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -520.757309
|
[
[
6.38243422,
1.03935726,
-4.60229041
],
[
0.66182581,
-2.35687411,
-4.17128931
],
[
0.69407557,
0.95511963,
3.62768561
],
[
-0.80673285,
-2.47505701,
1.3353146
],
[
-0.0276983,
-0.32649788,
1.82543392
],
[
2.73961342,
-2.03825793,
-4.14903031
],
[
-2.28323551,
1.30520698,
-2.56743118
],
[
-1.05833871,
-0.93549664,
-2.50720821
],
[
4.17855263,
0.77318482,
-3.56835557
],
[
0.51536531,
-1.70841195,
3.39249476
],
[
-1.75488842,
-1.89484451,
0.34994484
],
[
-2.3389453,
2.14142261,
1.7199295
],
[
1.32662495,
2.58272262,
-3.37048514
],
[
3.64205805,
-2.36809395,
-1.24110312
],
[
-0.56929228,
2.47070375,
0.94454782
],
[
0.93706861,
1.33366163,
1.32193211
],
[
0.76491432,
-1.02683278,
-0.81035907
],
[
-2.71406815,
2.88299544,
2.62719992
],
[
0.98890739,
0.74809172,
-1.12236521
],
[
-1.34033162,
-3.25119383,
-0.33392117
],
[
1.59221138,
-1.37505198,
0.72309407
],
[
-1.72548354,
2.37103477,
-1.46569407
],
[
1.12174518,
0.9963594,
1.31504453
],
[
-0.97272398,
0.39481648,
-4.55536179
],
[
1.10231785,
-0.37222935,
1.84860518
],
[
2.07757566,
-1.77568167,
1.39113098
],
[
-1.17292858,
-1.98159294,
1.43680092
],
[
1.46881829,
0.92365499,
-0.9554194
],
[
-2.95053544,
2.67842056,
-2.72715402
],
[
-1.53197372,
0.58049484,
1.43142425
],
[
-1.98586047,
2.91933301,
0.09271443
],
[
-0.68226082,
-2.66441672,
1.16729633
],
[
-9.24821845,
-2.44725565,
2.78776711
],
[
-0.30436343,
0.57012312,
1.30404385
],
[
0.41108319,
1.10069825,
3.67079407
],
[
2.46294664,
2.52038636,
-1.35300528
],
[
-2.10766091,
-2.26529194,
-0.30736155
],
[
2.21416727,
0.97148551,
2.29115838
],
[
-2.33895442,
-0.67938115,
1.27856701
],
[
2.8899095,
0.48182034,
-0.70725282
],
[
5.5248109,
2.87996416,
0.28562458
],
[
-4.22675913,
2.80488859,
1.35568857
],
[
-0.27233995,
-1.71776589,
-0.26730555
],
[
0.15414736,
-1.06795326,
2.32868907
],
[
-0.49199831,
-2.43358938,
-1.62051207
],
[
0.05073681,
0.65549637,
0.55161704
],
[
0.34147551,
0.08761232,
-0.7023973
],
[
-4.24737482,
-3.04610872,
-0.11361141
],
[
-2.02662687,
1.6156813,
-2.39826581
],
[
1.72780119,
-0.5263069,
0.33692347
],
[
2.29536403,
3.70482124,
-3.66940622
],
[
-0.60904821,
-4.46592104,
3.54987275
],
[
1.16395823,
1.91914335,
-2.2326275
],
[
0.06631737,
-2.57680441,
1.56363692
],
[
2.41627441,
0.24694176,
-0.65604565
],
[
-0.07374604,
2.33811881,
2.21626918
],
[
-0.39609439,
0.98778272,
0.29480569
],
[
2.21515257,
-0.64342053,
1.08712468
],
[
-1.37795533,
-0.66729818,
-0.61513104
],
[
-2.49189625,
-0.89391083,
1.33725019
]
] |
[
[
2.8753233485932345e-22,
-1.2398987594747632e-25,
2.9329154923921187e-25
],
[
-1.239890113305773e-25,
1.6997213141740303e-23,
6.180647818448079e-25
],
[
2.9329134110755037e-25,
6.180648246081107e-25,
3.371425813930991e-23
]
] | null | null | null | null | null | null | 9.964449
| 3.39458
| null |
CO_1222825805570724021093709
|
12228258055707240210937098608769993358270006634340366427811759963403243650022664326470399225618828724472304473589897671712750966327487283677361540905524007
|
3592112704873761051933723259876725583206601190255409255639423238414271632892024365232679610268056099492731760508363764775074729459724323720078954874064236
|
[
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] |
[
[
9.9570224,
8.430087499999999,
10.26318288
],
[
8.686804330000001,
5.949798889999999,
9.91166215
],
[
7.856832880000001,
5.05464859,
8.948368709999999
],
[
8.10835349,
7.01147796,
10.535890590000001
],
[
6.463170839999999,
5.250586,
8.94426457
],
[
5.706390000000001,
5.18888926,
7.77825718
],
[
8.7191504,
4.6944565,
7.85786954
],
[
7.99699754,
4.887249420000001,
6.66706034
],
[
6.47547629,
4.9717113699999995,
6.6140154099999995
],
[
5.44445842,
8.03620855,
4.43431944
],
[
5.45452055,
6.7983935,
5.26946467
],
[
6.36784776,
5.70167811,
5.23343079
],
[
6.790196610000001,
8.22105652,
4.13086111
],
[
4.11800095,
8.42010459,
6.54547991
],
[
6.79753177,
10.47536107,
4.98634939
],
[
4.7616246900000005,
9.00833723,
5.3094408500000005
],
[
7.408044100000001,
9.53232279,
4.2342498399999995
],
[
9.738680689999999,
10.025692710000001,
5.04576728
],
[
8.99311271,
11.12334633,
5.92607267
],
[
7.641721850000001,
11.53031562,
5.78920312
],
[
8.86608361,
9.36732623,
4.1616
],
[
10.23266669,
7.2902001,
4.78249032
],
[
10.95024349,
8.09809807,
5.74886467
],
[
10.702650559999999,
9.460875869999999,
6.01271028
],
[
9.16099791,
7.93885533,
3.95120834
],
[
7.591051650000001,
6.068747549999999,
4.53858503
],
[
8.643249480000001,
5.5372689,
5.3755742500000006
],
[
5.461897019999999,
10.21170671,
5.58086676
],
[
4.722991680000001,
6.97155822,
6.51804956
],
[
4.78774604,
6.206407939999999,
7.63333524
],
[
4.39743233,
9.00850196,
7.7769775899999996
],
[
10.52746369,
7.417159160000001,
9.324324390000001
],
[
8.79967124,
8.26643802,
10.77205017
],
[
9.94798129,
6.1466784400000005,
9.11179379
],
[
9.952408259999999,
5.42367371,
7.79915613
],
[
11.10401087,
7.97448359,
8.20644094
],
[
11.263243749999999,
7.36188859,
6.950698200000001
],
[
10.52632452,
6.05173684,
6.7098049699999995
],
[
7.8809878399999995,
10.333611329999998,
10.15044466
],
[
9.11125013,
10.554266060000002,
9.49226144
],
[
7.52240548,
9.10978983,
10.789196030000001
],
[
10.31082436,
9.65603026,
9.551548089999999
],
[
11.02504485,
9.47129177,
8.348591540000001
],
[
8.82566271,
11.40278043,
8.29386854
],
[
9.69211548,
11.31182635,
7.20378723
],
[
10.711618399999999,
10.20803386,
7.21478198
],
[
5.30531359,
9.07423297,
9.94481623
],
[
5.62266245,
10.43690758,
9.27289633
],
[
6.3112313,
8.40644084,
10.79189886
],
[
6.80192406,
11.03681429,
9.44208594
],
[
7.36660388,
11.53025,
8.269405710000001
],
[
4.9091461,
10.48330007,
7.92743371
],
[
5.51954079,
10.95056632,
6.84003296
],
[
6.78274143,
11.7793136,
6.95948618
],
[
5.73082529,
6.22616075,
9.795556739999999
],
[
4.72135866,
6.83755028,
8.903071019999999
],
[
6.62081609,
7.022088510000001,
10.57275917
],
[
4.475555320000001,
8.27274332,
8.99366062
],
[
9.93881438,
6.06667015,
5.43819902
],
[
7.892623830000001,
7.2809029700000005,
3.86656772
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__6974",
"BB_training__16756",
"RR_validation__2111",
"CA-9_training__20771"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1013723109418892856761569
|
10137231094188928567615696693277313717139063719150867636987396049509945682950921252938551144436332130126275440744454149366016737601332495030066981776312868
| 2025-04-16T21:28:46
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -501.333645
|
[
[
-1.86154851,
0.01303358,
-2.36863193
],
[
-1.41650538,
-2.14685238,
-2.35860519
],
[
0.97430874,
2.74171086,
0.99882244
],
[
-0.04650206,
-0.70088299,
3.07064984
],
[
-0.22562591,
2.06778154,
-1.05035
],
[
1.53402938,
3.03844032,
1.19121256
],
[
0.1580761,
-0.22645624,
0.862793
],
[
2.07750077,
-0.04941285,
-2.56634005
],
[
3.44502675,
-0.0545368,
1.098931
],
[
-2.68666883,
0.3979901,
1.76196181
],
[
2.1378255,
0.6217047,
-2.34846686
],
[
-1.76792653,
-0.05661731,
-1.14166422
],
[
-0.79027046,
1.68328095,
-2.29351997
],
[
0.53858122,
-0.26186548,
-0.06563121
],
[
1.93690959,
1.51718816,
0.90803234
],
[
-1.47771353,
-1.42481676,
-1.17585335
],
[
1.62677466,
-0.85055048,
2.63599706
],
[
2.96404836,
0.83969454,
2.5739541
],
[
-1.16200486,
-0.58726231,
-2.77583349
],
[
0.75399075,
-0.33048092,
-1.87610791
],
[
-1.09491845,
0.06549571,
-3.54244419
],
[
-3.67989664,
-1.02926007,
1.18669047
],
[
-1.58499694,
2.90578337,
0.12239718
],
[
-0.27441799,
-0.88295933,
2.62269296
],
[
4.51280447,
3.73612474,
0.62751502
],
[
-2.1183729,
-1.96729445,
-2.56963256
],
[
-1.29128688,
-1.33741125,
1.66587742
],
[
-2.76820881,
-1.42198965,
1.17726492
],
[
0.70300515,
-1.01054103,
0.09257339
],
[
0.20266877,
0.46347308,
-1.2657323
],
[
0.73234474,
-0.0453858,
3.96915111
],
[
0.02271271,
-0.73080606,
3.08194696
],
[
-3.21955023,
3.17565359,
-1.21412869
],
[
-0.88642897,
-0.58958585,
0.357871
],
[
0.00700261,
-2.15367118,
1.75933299
],
[
1.79874917,
-0.48989975,
-0.61431616
],
[
-1.64636397,
-0.35465754,
-0.08286843
],
[
1.33800654,
0.65603329,
3.76921541
],
[
0.06492639,
-0.8135272,
-2.49873083
],
[
0.94814952,
1.09001094,
-0.56654264
],
[
0.17605556,
0.52750557,
-1.28915902
],
[
1.52406995,
0.20259193,
-2.04425236
],
[
-2.41316927,
0.74714267,
0.91905789
],
[
3.32043851,
2.03426883,
0.0695294
],
[
-1.40631693,
-0.77158577,
-2.57068464
],
[
0.65461427,
-2.28630551,
0.63921074
],
[
-2.8179689,
-1.02958311,
1.33863524
],
[
4.63597029,
1.05383963,
2.43223454
],
[
-1.15511056,
-2.30831022,
-1.62930791
],
[
2.02973965,
-1.23495697,
2.00073278
],
[
1.23030685,
3.61837276,
-2.71988411
],
[
-1.55252131,
-2.34592359,
1.25368153
],
[
0.0171666,
0.12351873,
-1.15777334
],
[
-0.66829029,
-1.77859351,
0.45021227
],
[
-1.87337757,
-1.22200123,
-0.46604003
],
[
-0.17987755,
-0.82666434,
-0.38571021
]
] |
[
[
4.568799533145615e-21,
-4.767085544622057e-23,
-3.6561615082956547e-22
],
[
-4.7670847697728864e-23,
9.076289754259662e-22,
-2.3844905267813545e-22
],
[
-3.6561597604889297e-22,
-2.3844908327282764e-22,
2.743533959209075e-22
]
] | null | null | null | null | null | null | 5.892182
| 2.866675
| null |
CO_6561169781313614172049066
|
6561169781313614172049066082222315200936435391805134329854940160767447847239020855615652393465762114491959656527119175176980981352143508553977420591864743
|
938049593314627162551217908641532780505273052524087710616857447064839030489894267980959232286482672660180277459258327632630063126414991039582870063394764
|
[
[
17.36551637,
0,
-2e-8
],
[
0,
17.36551638,
-2e-8
],
[
-1e-8,
-1e-8,
6.52896665
]
] |
[
[
11.95569938824234,
10.511438571869993,
6.016657479812542
],
[
4.958956068825277,
10.523532098144772,
1.4381654341211216
],
[
4.756299970448893,
9.382669419844593,
2.3345873335401426
],
[
5.384942774107302,
7.358789681506682,
4.2058339004586
],
[
6.141472187867737,
6.545651459355878,
5.197760151468681
],
[
4.756249787676135,
10.21368787433118,
0.0040391279770291
],
[
4.8667970990864875,
8.047290384955069,
1.9004389967031108
],
[
5.440230586217375,
7.110966225649296,
2.862983070030276
],
[
7.3675847896326,
6.077163343676951,
4.670963490446553
],
[
8.585447206041684,
6.0306871425366415,
5.569804303823297
],
[
4.933210302935115,
7.796734117805912,
0.5439099811333707
],
[
6.684971351010305,
6.476749783395153,
2.3604720105565704
],
[
4.971164021790049,
8.607886237916054,
4.730943996981096
],
[
7.684110747344224,
6.113792082213172,
3.2697077882221786
],
[
10.746622706113339,
6.949322437348436,
6.042967458086066
],
[
5.994855314692871,
6.9110325248379505,
0.0517060712311973
],
[
6.954034747709452,
6.428300863171175,
0.9238364911051582
],
[
9.042587482560325,
6.0856168799589785,
2.7721813327981084
],
[
10.171576138206568,
6.435641088963184,
3.748693540544616
],
[
11.510111700163794,
8.090115305674923,
5.536877021735799
],
[
8.310510975303156,
6.082650853217724,
0.5154777005400768
],
[
9.418644514211238,
6.142686220476735,
1.3964110600619055
],
[
11.36226169738886,
7.1226341156088315,
3.186942031292077
],
[
11.717796852971173,
8.24486046633132,
4.059218502996778
],
[
10.576636536627575,
6.621785362890106,
0.874909847007705
],
[
9.888123848377067,
6.422583086799505,
5.133969400958879
],
[
4.955903033903116,
9.715447933911323,
3.7162202907677306
],
[
5.549668072014616,
11.757836013336481,
1.7964755135092356
],
[
6.12500256514384,
12.609826626177526,
0.8517045266811163
],
[
11.916499517212626,
9.572947201287207,
3.6055475733621267
],
[
11.875292534727592,
10.668324379779927,
4.506763037334141
],
[
11.839991222009559,
9.902955919806708,
2.1696830595445378
],
[
11.452706862124435,
11.932017695978812,
4.156246843524203
],
[
10.615653372350513,
12.800084259075073,
5.090777797378882
],
[
11.83122701306658,
9.169709487346799,
6.404501865949783
],
[
11.461668514096484,
11.222629582898572,
1.8096405156698
],
[
11.166266492132475,
12.224022329129378,
2.7736812227911063
],
[
9.258448141783548,
13.19870899373581,
4.582502184477709
],
[
8.155032116193231,
13.357070519405069,
5.568402069713737
],
[
11.431681395238195,
11.503316935371293,
0.4256591535259929
],
[
10.024450623348356,
13.055397294777343,
2.329941114705724
],
[
8.945405189869842,
13.264677814014181,
3.254919930230221
],
[
6.8796837621157385,
12.94976077063941,
5.0306005117651935
],
[
5.856895481741936,
12.400756567692827,
6.002834225889926
],
[
10.790379996172499,
12.739631083904642,
0.0230238514741966
],
[
9.774415495581373,
13.351281731649271,
0.913590441940475
],
[
7.653774406674142,
13.269661197069263,
2.719862365929252
],
[
6.519215237818636,
12.947387601337692,
3.615921124353705
],
[
5.1289491860494385,
11.305954534329958,
5.6060829619469965
],
[
8.373239735634023,
13.452211329213913,
0.4056796027995361
],
[
7.367205879112348,
13.040444371049364,
1.3758321433375609
],
[
5.61343928201535,
12.036904548142852,
3.173860594673297
],
[
5.1237315451769945,
11.047960095648135,
4.185323670096951
],
[
4.802037435358847,
8.900012251818357,
6.095609019122486
],
[
11.468329405247063,
7.4689356825083815,
1.7857841981635194
],
[
11.808679981762499,
8.81607499383193,
1.2855330739656952
]
] |
[
true,
true,
true
] |
C56
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 56
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__449",
"CA-9_training__7550"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1013835235248585007110914
|
10138352352485850071109141039622887105980182632646175708059110856807662752322466590151447095400995415172394886793720226510152518259347964099365214946017641
| 2025-04-16T17:32:29
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -523.866802
|
[
[
-0.41970787,
0.2933937,
1.03944674
],
[
-0.21281567,
-0.26698448,
0.40344734
],
[
3.13834397,
-0.59421957,
-0.60893943
],
[
-1.36576347,
-0.61080403,
-1.31432999
],
[
-0.78032279,
-0.48856539,
1.86343432
],
[
0.33940924,
0.32924728,
0.80169339
],
[
-0.20238529,
0.74813649,
-1.99618654
],
[
-0.03145393,
0.36462299,
1.08363963
],
[
1.1255275,
-0.45495218,
2.07316711
],
[
2.34781862,
0.34460242,
1.15036721
],
[
-2.62496237,
0.46514975,
1.38451578
],
[
2.90139354,
1.16540476,
-4.14991007
],
[
-1.36283865,
1.80425997,
0.91629087
],
[
-0.33718599,
0.87106662,
-2.85762855
],
[
-0.51902521,
-1.92166352,
2.5256348
],
[
1.62093818,
-0.02735652,
-3.19390874
],
[
-0.71049964,
-0.42190619,
1.26686073
],
[
-1.6427087,
0.06825676,
-0.25108482
],
[
-1.46130416,
1.36220406,
0.78640385
],
[
1.85712173,
2.18717014,
0.57890709
],
[
0.6257668,
-0.34975993,
-0.00646649
],
[
-0.47419802,
-0.53403756,
-1.15505759
],
[
1.63798922,
-2.25326963,
2.92408087
],
[
1.93403766,
-0.18703246,
1.00776929
],
[
-1.1293104,
-0.22791697,
-0.77160097
],
[
0.58312491,
-3.52740301,
0.37281143
],
[
-3.42275655,
-1.40774257,
1.21675017
],
[
-2.33983534,
0.38163704,
-1.26065532
],
[
-1.63365675,
1.43201708,
-4.38997347
],
[
1.21049206,
-1.22511621,
0.37997585
],
[
0.51416703,
1.84912431,
4.48312627
],
[
-2.07191018,
3.00011628,
-0.93481151
],
[
0.52003234,
-1.27972047,
1.37961716
],
[
-2.40712039,
-0.98798803,
-2.55128502
],
[
-0.12441613,
-0.67932017,
1.40767725
],
[
1.67180517,
-0.03995538,
2.59681142
],
[
0.06309914,
-0.36753766,
-1.97652809
],
[
-0.37037787,
-0.77539763,
1.10603523
],
[
0.38781163,
-0.3359914,
-2.47849091
],
[
-1.42477809,
1.10944129,
1.9689557
],
[
-0.40688008,
-0.11527122,
-2.49474803
],
[
1.10282268,
0.60859002,
-0.35455803
],
[
-1.23980831,
-0.67923313,
-1.50993801
],
[
0.087147,
-1.78742682,
3.70244199
],
[
1.47317268,
0.13369358,
-2.72036314
],
[
-1.40386501,
-0.01037122,
-3.85986801
],
[
-1.74472104,
1.01893995,
0.53959131
],
[
-1.94335776,
-2.11901162,
-3.96598743
],
[
0.51719388,
-0.35173738,
1.01995877
],
[
2.94511993,
0.82674375,
1.47883648
],
[
-0.81385466,
0.67842754,
-1.11062439
],
[
-0.47120339,
-3.49612654,
2.32661775
],
[
-0.52812147,
-0.19898247,
-1.11913645
],
[
2.51186489,
-0.38620851,
0.71434514
],
[
5.15905897,
-0.03551754,
3.72251263
],
[
-1.57837723,
-1.04139577,
-1.19675872
],
[
1.61882465,
1.75171812,
-0.18082295
],
[
-1.14126523,
1.36022068,
-1.73054699
],
[
2.25597762,
1.94813389,
1.35071425
],
[
-1.80931727,
3.08353911,
0.56788977
]
] |
[
[
5.72123701976294e-24,
2.761346976719706e-23,
-3.2752913973925624e-23
],
[
2.761347353620699e-23,
4.2645575051248155e-25,
3.367362206702211e-24
],
[
-3.275292302374329e-23,
3.367365252046671e-24,
2.064788806991415e-22
]
] | null | null | null | null | null | null | 6.361938
| 2.663625
| null |
CO_1270861606562507930116909
|
12708616065625079301169092300673499434472703454852609224005594933669236414602995764777034180185583533027633401844838328141056952536784482978727159103550581
|
5988901984854919775045378064492894858896318625496924074204352371264268953757610239197648660102194562219360133160035783671398113698249293773013485968723717
|
[
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] |
[
[
10.95313655,
8.96054496,
9.89915474
],
[
10.32186025,
6.34344222,
9.4129663
],
[
9.54709783,
5.53286692,
8.46788003
],
[
9.57605461,
7.01008107,
10.40032205
],
[
8.20146674,
5.29403137,
8.4307029
],
[
7.4417551,
5.06393297,
7.25812467
],
[
10.316379790000001,
5.50748932,
7.23546248
],
[
9.62526672,
5.3644004899999995,
5.9794924499999995
],
[
8.14007175,
5.16867609,
6.02582748
],
[
6.1092089099999995,
7.972641980000001,
4.66329924
],
[
6.39279951,
6.68051516,
5.27103292
],
[
7.544118050000001,
6.00993877,
5.11169226
],
[
7.25644388,
8.53139254,
3.90457292
],
[
5.157679470000001,
7.82869108,
6.92926205
],
[
6.78053942,
10.752131949999999,
5.03651792
],
[
5.41928346,
8.71853211,
5.8191627299999995
],
[
7.55290807,
10.001011429999998,
4.09345261
],
[
9.62630168,
11.083432199999999,
5.075610269999999
],
[
8.81892102,
11.7050797,
6.059433589999999
],
[
7.40793258,
11.557892509999999,
6.05230736
],
[
8.98377563,
10.20687072,
4.1278682600000005
],
[
10.78620658,
8.609890889999999,
4.51987619
],
[
11.39253572,
9.58587466,
5.36306361
],
[
10.81464401,
10.77274802,
5.7502124299999995
],
[
9.613224599999999,
8.92697625,
3.8684258199999997
],
[
8.66998912,
6.70384324,
4.333294219999999
],
[
9.99241385,
6.26475041,
4.83895123
],
[
5.86089552,
10.017395859999999,
5.98247442
],
[
5.75461815,
6.56938412,
6.6436433500000005
],
[
6.16072384,
5.7590203,
7.59346378
],
[
5.10895526,
8.403701120000001,
8.12644302
],
[
11.87974518,
8.20009501,
9.01015096
],
[
9.85164212,
8.4300348,
10.59014167
],
[
11.56932909,
6.8838457,
8.78575181
],
[
11.43739243,
6.47740018,
7.300746220000001
],
[
11.9695045,
9.165577709999999,
7.807474740000001
],
[
11.964791420000001,
8.754145580000001,
6.515046170000001
],
[
11.717836839999999,
7.34343526,
6.213756699999999
],
[
8.417695349999999,
10.44916152,
10.47421952
],
[
9.47873964,
10.95359402,
9.55372052
],
[
8.632622269999999,
9.12775424,
11.00099393
],
[
10.693661299999999,
10.28875666,
9.42680753
],
[
11.485539489999999,
10.48668307,
8.23565697
],
[
8.86342838,
11.83599823,
8.4955103
],
[
9.5368963,
11.85024644,
7.3449248
],
[
10.87300365,
11.24778174,
7.25068802
],
[
6.39573575,
8.51940873,
10.11783237
],
[
6.110921149999999,
9.952657649999999,
9.78149808
],
[
7.56234324,
8.1139215,
10.71160837
],
[
7.11601079,
10.8462227,
9.754405180000001
],
[
7.44460226,
11.67526663,
8.59771311
],
[
5.3871782800000005,
9.89080621,
8.38597437
],
[
5.73071122,
10.63704382,
7.3000434400000005
],
[
6.68621849,
11.65770954,
7.36241576
],
[
7.35767463,
5.97353786,
9.41358374
],
[
6.169270930000001,
6.3692344499999995,
8.93688708
],
[
8.05601746,
6.77308135,
10.39561543
],
[
5.6824449900000005,
7.623914859999999,
9.26925255
],
[
10.94442813,
7.21996647,
4.97323814
],
[
8.56403832,
7.8672030500000005,
3.67869341
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__13099",
"BB_training__4957",
"RR_validation__2177",
"CA-9_training__34678"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1013889684304346020231207
|
10138896843043460202312079327703200780758492528170023108445152701485348175998487977667028559599249379569593779843567045792099663717176357171351860054922079
| 2025-04-16T18:34:55
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -522.048249
|
[
[
0.6620493,
1.47246665,
2.28496866
],
[
1.14426194,
-1.8174837,
-4.96665213
],
[
0.08597919,
2.3274379,
1.4643326
],
[
-0.72715381,
-0.94676455,
5.11295554
],
[
-0.51459289,
-2.66803134,
-0.0882866
],
[
2.039356,
-3.88738803,
-1.14255995
],
[
0.62183417,
0.05456257,
-2.79167558
],
[
-0.63680713,
3.02700808,
-0.48248461
],
[
1.10302746,
-0.31605579,
2.10666647
],
[
2.24615681,
-2.6679633,
0.02192346
],
[
3.05050072,
-0.11429209,
1.02606636
],
[
2.02827112,
-0.74867255,
1.99546186
],
[
-0.99531651,
1.3853542,
-1.62096872
],
[
-1.15685911,
-1.43233489,
-6.11316584
],
[
-1.7707242,
1.08655835,
2.20716798
],
[
-1.3519492,
-0.14374469,
-0.58440467
],
[
-0.85673837,
-0.48896301,
-3.15257671
],
[
-0.21418763,
0.90095938,
2.36163019
],
[
0.18296374,
-0.47664257,
-3.06566355
],
[
0.71334628,
0.11777372,
-0.07618482
],
[
0.69008688,
0.98097464,
-0.07544023
],
[
-0.11276046,
2.04018995,
0.93613846
],
[
-0.72797808,
-1.0089731,
4.03861576
],
[
-2.69824231,
-3.59771468,
-1.21558224
],
[
1.34092731,
0.71171133,
-1.70262208
],
[
-0.0830289,
-0.13087071,
-0.2366161
],
[
-0.79371673,
1.52724829,
-2.51038669
],
[
-3.18399909,
1.47594194,
-0.6793855
],
[
-1.09553787,
-0.24610146,
-0.6966173
],
[
-1.6602229,
2.25963623,
2.4624855
],
[
2.05152804,
2.61456735,
0.91750449
],
[
1.32028028,
1.16523617,
1.39340431
],
[
-0.20688528,
3.61379833,
-1.89447288
],
[
-0.30443632,
-4.33768784,
-3.18270971
],
[
0.370745,
-2.64604287,
3.6937039
],
[
0.92797741,
-0.31968637,
-1.83189186
],
[
0.21701686,
1.60028362,
0.44573656
],
[
-0.82228027,
-1.05929414,
-0.62203666
],
[
0.681264,
0.4704187,
1.14314172
],
[
-1.47934417,
0.41197664,
-1.09478035
],
[
-0.74589171,
0.45977673,
2.25345722
],
[
-0.57442653,
-0.90253558,
-4.47277508
],
[
0.57143987,
0.69167315,
3.30454684
],
[
-0.99358962,
2.32776883,
4.3767779
],
[
-1.04254737,
0.29651779,
-0.04160599
],
[
-0.9308306,
0.86775062,
2.13624614
],
[
-1.0333466,
-1.82865478,
-2.02150369
],
[
-1.85559094,
-0.56277445,
-0.23632773
],
[
3.57893018,
2.83181449,
-0.17409012
],
[
1.44421607,
1.79825051,
-2.17197558
],
[
1.1028903,
0.04252571,
-0.28230763
],
[
-1.14220652,
-0.75104547,
5.18378858
],
[
-1.85559088,
-1.34696589,
0.7088501
],
[
-4.71534647,
-3.21370288,
-2.04155367
],
[
0.19141786,
-0.64886921,
-0.55404447
],
[
1.05217636,
1.45595837,
-3.10720434
],
[
3.23065193,
-0.06880979,
-0.7446883
],
[
2.70649694,
-0.71524587,
1.66102482
],
[
0.92637806,
-0.92280601,
2.43857155
]
] |
[
[
1.0588700427728411e-21,
1.8757009853364102e-26,
-1.5033935690018946e-23
],
[
1.875651474441266e-26,
6.465516238181696e-23,
-5.283823902554696e-25
],
[
-1.503384647816598e-23,
-5.2838857266146e-25,
-5.039197571431826e-22
]
] | null | null | null | null | null | null | 6.384411
| 3.045561
| null |
CO_1040735727304908366072800
|
10407357273049083660728009466511201511542734063359166027124393473452803241277243306604051234676746175209999440380773218791087193649754957090018393477275458
|
9746835884123717081928100004197497387139568737950946466712871118871685889439456170652954381166414557524034065866589080427073429987128103736391644828694691
|
[
[
16.43690953,
0.12594176,
0.00000423
],
[
0.13026125,
17.20214491,
-2e-7
],
[
0.00000154,
-1.1e-7,
7.3561753
]
] |
[
[
11.265288925522123,
8.508665427791492,
6.333488756141235
],
[
4.6321611432782355,
8.650539332202575,
2.6303065998162074
],
[
4.559945322109106,
8.543836141351145,
4.958242553728128
],
[
5.007423861644224,
7.210569297630683,
7.325664915178112
],
[
5.0847763008143,
7.308319988212721,
2.4735072098220785
],
[
4.978327289616893,
7.251137539234187,
4.925411700818251
],
[
5.33412690132882,
6.5950602946271095,
6.155687394705455
],
[
5.325676490484425,
6.513906669433911,
1.244885136770245
],
[
5.485621610186124,
6.6545023785062085,
3.6309759058614803
],
[
6.4153150257532205,
5.661204490388531,
6.126513830114882
],
[
6.297680751213657,
5.519063421988337,
1.1997260610388971
],
[
6.662129847312961,
5.768045189592475,
3.562927700492109
],
[
6.974620636488757,
5.10833459802114,
0.019171036367834102
],
[
4.671139954921716,
8.574894110391906,
0.1703152290604364
],
[
7.321955950121313,
5.46714683904416,
2.2536120165166493
],
[
8.387487574375758,
4.887993609758895,
0.2637551837334972
],
[
8.565037294265444,
4.8882014604688395,
5.19985846275285
],
[
9.219974168635584,
4.938071126702653,
6.435505335464816
],
[
8.700624645333919,
5.2741399766381285,
1.6889116048383312
],
[
9.310272136346404,
4.921943416531014,
3.999594122710776
],
[
10.34785019689335,
5.83192862792955,
6.433377766436111
],
[
10.033994896895397,
5.950134737814317,
1.5363473643170458
],
[
10.309863265348206,
5.872980737980581,
3.8671455481283874
],
[
10.707919152276723,
6.514319212828304,
0.3327439571842418
],
[
10.581984528533171,
6.530528731045023,
2.7006635772613716
],
[
10.715026545475876,
6.42857925834622,
5.176539257602257
],
[
11.270473953104842,
7.787351082240817,
0.2903908318807579
],
[
7.237075819655139,
5.325434642827216,
4.951235058444486
],
[
11.244328874657747,
7.817271299665336,
2.6907037632050494
],
[
4.759189426368004,
9.33207530678775,
3.7860819628016715
],
[
4.523690135017524,
9.224981932163294,
6.221171749312238
],
[
11.276160635207644,
8.556267321280624,
1.4488492538192737
],
[
11.280531755852273,
8.455722398332936,
3.9436978747865585
],
[
11.182696355003973,
10.035326547344981,
6.378084644166931
],
[
11.176004107705408,
10.021006313675285,
1.3923872524421592
],
[
11.06980347947932,
9.9139909476725,
3.9403700141545737
],
[
10.826650302674949,
10.615455482105084,
0.2012526663961025
],
[
10.899574514049688,
10.644017663055577,
2.676128331017452
],
[
10.789984018208445,
10.60981045309045,
5.123420425418081
],
[
9.826585515310613,
11.591667147164209,
0.1907877949399569
],
[
9.855836379571631,
11.62402245750836,
2.5985537230599154
],
[
9.853130470782768,
11.698892379493946,
5.1401488476879456
],
[
9.131403965394252,
11.82917628828309,
6.280061363912201
],
[
4.76839768754772,
9.265011546408447,
1.3291022024327408
],
[
9.165046767546139,
11.868277774409501,
1.4011318043977088
],
[
7.736586593753559,
11.844799716376397,
6.289788148762979
],
[
7.717325874510334,
11.968555002917292,
1.465270511252908
],
[
7.755090111458879,
12.067572019885137,
3.8767938278793848
],
[
6.98874626947051,
11.600170607019292,
0.17297504203190542
],
[
7.0009769452156405,
11.792693507883078,
2.6963644442199137
],
[
7.025100267650131,
11.888621091520232,
5.098355551860964
],
[
5.7464624865327325,
11.048559817289853,
0.0483884850826526
],
[
5.733918862498038,
11.193908820852824,
2.6230808043778944
],
[
5.801376676932207,
11.256596271443033,
5.103636537886522
],
[
5.1927423903960355,
10.594885302490217,
6.224968572158912
],
[
5.253199533294355,
10.569724580304472,
1.4148367671724502
],
[
5.119627937503857,
10.737324455075665,
3.863050287177453
],
[
9.135245640572661,
11.960985814423443,
3.8214065983459236
],
[
11.09625557368952,
7.793940342335818,
5.1292014664176575
]
] |
[
true,
true,
true
] |
C59
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 59
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__3815",
"CA-9_training__7951"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4485325523772212052585123
|
4485325523772212052585123605618858100334773784444760077870256649853007317492803752155687761408794109094396842861052881813872609396651026568383344933351203
| 2025-04-16T18:08:49
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -606.078213
|
[
[
1.34954555,
-0.07346506,
-2.2724664
],
[
1.98170371,
0.71124327,
-0.1599056
],
[
1.64624483,
-2.5356731,
1.01687125
],
[
1.70774557,
0.36804064,
-0.35548893
],
[
1.74538655,
0.12854925,
-0.8519678
],
[
0.40062627,
-1.58892363,
-0.21600985
],
[
0.76316094,
-0.79347493,
0.02716344
],
[
0.0122274,
2.06359598,
-0.18648623
],
[
-1.08686645,
-1.28612875,
1.06789322
],
[
1.58647268,
-3.76830084,
-0.07820401
],
[
-0.92874868,
-1.39029678,
-1.19193069
],
[
0.78842884,
0.63938487,
0.94392989
],
[
-3.0481709,
-0.89131847,
0.78102864
],
[
-0.62485963,
3.67487641,
1.80373042
],
[
-1.52661208,
-3.48461752,
0.57272095
],
[
-2.79909498,
-0.19636208,
0.17089254
],
[
2.17634147,
2.57499373,
-0.41246452
],
[
0.23173921,
-0.22789921,
-0.48032467
],
[
2.84135236,
-1.56780293,
-0.57988333
],
[
-0.29780518,
2.97456537,
1.44242735
],
[
-0.85856224,
-2.18349003,
0.16774023
],
[
-0.26832014,
0.39637299,
-0.01549854
],
[
0.17282493,
-0.20531797,
-0.05556713
],
[
0.30872829,
-0.51702018,
2.19427134
],
[
-2.0465505,
0.86834445,
-0.33518456
],
[
0.2055456,
-2.4192369,
-0.88300261
],
[
-0.35966598,
-2.3095181,
1.56456013
],
[
-0.46717774,
1.41608012,
-0.51944632
],
[
0.77094604,
4.07917277,
1.19807563
],
[
-2.7105954,
0.56023751,
0.15290849
],
[
-0.32013112,
0.85784935,
0.89742457
],
[
4.01717636,
2.27324487,
-0.95867443
],
[
0.883769,
-1.1259258,
-0.27894875
],
[
-0.96231083,
-1.43081857,
-0.13858246
],
[
-0.93418111,
-1.83948636,
-0.44156789
],
[
1.78312244,
-2.90945461,
0.02548491
],
[
1.06421941,
-3.09250093,
0.44075964
],
[
0.08354919,
0.55944601,
1.26199539
],
[
2.34185531,
-1.42567579,
-0.83800022
],
[
-1.34731128,
1.03097441,
0.42119784
],
[
-2.48166684,
-2.62836556,
-2.06780116
],
[
-0.5015172,
1.63791429,
-1.33680379
],
[
-0.78829987,
-3.06329732,
0.87631728
],
[
0.89230358,
3.45035849,
0.92953707
],
[
-0.4019423,
0.02397017,
0.95444001
],
[
-2.82434182,
-1.60841607,
0.52983048
],
[
1.24956756,
4.38985256,
0.08206918
],
[
2.57401098,
-0.26864869,
0.13537418
],
[
0.06594487,
4.04693083,
0.57767799
],
[
-1.08307642,
0.5952598,
1.98974948
],
[
1.00306589,
2.00937249,
-0.36495789
],
[
-2.75560166,
0.50676462,
-1.17685735
],
[
-2.11298347,
0.35043433,
1.05472821
],
[
1.26390604,
2.14522206,
-0.51567491
],
[
-1.18290884,
2.47811335,
-1.11154164
],
[
1.40254954,
0.10382912,
-1.31432562
],
[
-1.1887009,
0.07960568,
0.34563196
],
[
-2.77618879,
1.67183181,
-1.28453627
],
[
1.80681225,
-0.74939945,
0.4243768
],
[
-2.15088503,
3.18040621,
0.88529344
],
[
-0.444329,
1.63658994,
-0.71908451
],
[
2.26868536,
2.50103758,
-0.99561039
],
[
-0.26057338,
-0.57681127,
-0.53562908
],
[
1.04002357,
-3.45430536,
-0.63561573
],
[
0.06677399,
-2.41344156,
-1.74035793
],
[
-2.26393539,
-0.75348929,
0.18887909
],
[
-0.86812532,
1.0063784,
0.31825638
],
[
0.70751728,
3.8143661,
-0.79367815
],
[
0.35581285,
-3.58791107,
0.59456787
],
[
1.80772053,
-1.83407054,
-0.24251683
],
[
-0.69538995,
-2.6045003,
0.04682409
]
] |
[
[
2.07823148028576e-21,
2.3110726395623067e-23,
-3.5158811383078835e-24
],
[
2.3111299498505507e-23,
4.534293383812204e-23,
2.193556879580068e-24
],
[
-3.5157819336680634e-24,
2.1935017083826217e-24,
2.0409348404833505e-23
]
] | null | null | null | null | null | null | 4.714277
| 2.575975
| null |
CO_1037476286396961812828053
|
10374762863969618128280539787841907102661749708158489683084099966627189975495868104187220689586470772403235294381024822512571704355927774210605023116777413
|
4470935673035152488318633693859628687938524252195517541265102791883944964180431219593375380721742012365523700781579971146234119302775192080094862142701867
|
[
[
14.38210956,
-0.12806844,
-1.7e-7
],
[
-0.12652036,
14.68266368,
-3.6e-7
],
[
-2.1e-7,
-3.7e-7,
15.12901014
]
] |
[
[
0.8091047180830703,
1.8864971692716879,
6.499002264760797
],
[
13.750625402025852,
5.250420443895862,
6.791586038053547
],
[
8.948030886073925,
0.3589085813761942,
6.3047434448360855
],
[
8.384524150089002,
10.160663000320998,
6.643283708569022
],
[
9.137736797968616,
5.153176539317854,
5.827234547122125
],
[
4.194869772982379,
0.46958015763386046,
6.258505159516169
],
[
4.265867969548138,
10.193064044231777,
6.270719476871962
],
[
13.668675597580082,
10.176593133110579,
6.612332866903949
],
[
4.289336718068832,
5.329022302444135,
6.387530078484598
],
[
12.578244324847605,
9.35730423559642,
6.765176297076171
],
[
12.861867711416185,
4.251411042033797,
6.699267643156717
],
[
7.8678485638904645,
14.093971662218166,
6.566670008012653
],
[
8.2426287747404,
4.20286184892152,
6.0134176265243475
],
[
3.2204760092161644,
14.04953423101637,
6.039395316560573
],
[
3.2942595400655676,
9.297197738265265,
6.235110813331853
],
[
12.731427590969492,
13.992682603846132,
6.434193984981497
],
[
3.2895665442534003,
4.301127286906696,
6.647338791483631
],
[
13.808982862817933,
0.2497338238928283,
6.22893721434283
],
[
4.188299500736157,
6.816825798532059,
6.40633222557955
],
[
10.569680614799102,
5.110834420624208,
5.96313192353807
],
[
5.659202157484743,
0.47741095208376527,
6.393091000417754
],
[
5.8089205645036115,
10.217982009092285,
6.390975420580661
],
[
5.7731802244987716,
5.374289643881445,
6.235829508060179
],
[
0.8944548356799177,
0.40730711392227,
6.1138429674370505
],
[
0.8323460018915622,
10.257965587773983,
6.457719982256157
],
[
4.23672621114568,
1.9593081295843386,
6.39981370800151
],
[
0.8708821695524592,
5.396008933855454,
6.670234432430168
],
[
13.775589138202697,
6.741089295889401,
6.8692787632715175
],
[
13.744415332904516,
1.6721288725266024,
6.3066959048039894
],
[
8.730167388445293,
11.593316148280316,
6.641781661005513
],
[
9.115703997580196,
6.587567748548636,
5.944048776452224
],
[
8.963181398604206,
1.7286046826880697,
6.268418960162462
],
[
4.146343434744073,
11.645615304763718,
6.3125006246888296
],
[
13.7329031218879,
11.66950996215519,
6.480800610053837
],
[
10.036677190771792,
10.064824266635144,
6.707303005185735
],
[
12.651086727972285,
12.594509596697288,
6.55830984763205
],
[
12.863189805204852,
2.80567675842374,
6.36517722748904
],
[
6.4068496368934795,
12.682207845207396,
6.59127119246199
],
[
6.775603928097781,
7.97482363274027,
6.369842960230594
],
[
6.722075516121278,
2.8092384030429884,
6.276420391419236
],
[
1.7996060376963952,
12.668488450940762,
6.4031395865361675
],
[
1.84125285367781,
7.793827029650964,
6.6631164650165555
],
[
1.7771545039438252,
2.935209849885993,
6.577115575988424
],
[
11.446224602670824,
2.7273308458928756,
6.191150814768961
],
[
10.155771836730002,
11.521593708382634,
6.614393144681189
],
[
10.505009842868132,
1.7991724340768058,
6.121854838649605
],
[
5.56689717721213,
11.590826595527254,
6.436344114009427
],
[
5.631938860320464,
6.967271593742625,
6.2973045390503
],
[
5.716463005721565,
1.854765370937783,
6.315230422869611
],
[
0.8195548498807431,
11.703007007801707,
6.260021152954933
],
[
0.8500301925635623,
6.806384580734052,
6.799619810733002
],
[
10.609758100185866,
6.565617672587655,
6.27174100057601
],
[
12.833410769551872,
7.783909975680908,
6.758393089758556
],
[
11.342827402604406,
7.601965719439104,
6.726142449978805
],
[
1.8330419104303128,
4.339973855538741,
6.759857946467279
],
[
7.814682329413071,
12.653125414973328,
6.731356430138588
],
[
8.092807573455218,
7.426219734433089,
6.162253876206525
],
[
8.174351465775894,
2.775243446227656,
6.319748044331346
],
[
3.201970878645888,
12.621938763880852,
6.210955754990148
],
[
3.248175847529034,
7.756295558511159,
6.351593790888477
],
[
3.2599319182842588,
2.847133985064125,
6.620958675240388
],
[
11.132989509579955,
12.484708321568629,
6.706056453257763
],
[
11.237310422563178,
14.045081857360662,
6.553436169610054
],
[
11.42811753560613,
4.2364717616228,
6.415063153702233
],
[
6.424162174044249,
14.198085639024386,
6.697893307760876
],
[
7.063937679415512,
9.487804599668745,
6.475133416865325
],
[
6.745624851564653,
4.3084891748985905,
6.130611493194198
],
[
1.7164756459179449,
14.042602667280326,
6.201403432182233
],
[
1.8279210563070472,
9.361107044205545,
6.4319114139549685
],
[
11.059888042649824,
9.153016513231478,
6.775227883433397
],
[
10.46991924421655,
0.3799379478578878,
6.295630920607996
]
] |
[
true,
true,
true
] |
C71
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 71
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__17284",
"BB_training__6257",
"RR_validation__2009",
"CA-9_training__10610"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4487982631212286614979169
|
4487982631212286614979169975733850906903087633406006657666737826357222854989918102973597677562913200526612540947833578250192362108943958967003179771646159
| 2025-04-16T19:57:31
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -569.510858
|
[
[
0.97845507,
0.6269493,
-4.36666507
],
[
1.05146726,
1.51418513,
-0.37305374
],
[
1.91435041,
-0.80188434,
-1.9293927
],
[
1.33452925,
-1.4005678,
-2.16912401
],
[
-0.23776653,
0.75195267,
3.4044437
],
[
-1.81496693,
-2.0474624,
-2.41575455
],
[
-4.00840573,
-0.45800074,
1.35097241
],
[
2.96365078,
0.77551461,
2.54225759
],
[
0.35755267,
0.69823418,
1.54105406
],
[
-0.7896883,
0.35659256,
1.05435376
],
[
-0.27124089,
-1.73882943,
-0.80309598
],
[
-2.33428987,
3.26771227,
2.11621409
],
[
0.60510049,
0.57193645,
1.72053205
],
[
0.19878979,
-0.260437,
1.11080637
],
[
1.5373862,
1.22981448,
-1.19707253
],
[
-1.36898418,
0.73391958,
-4.51289688
],
[
1.53519057,
-0.32123046,
0.76517653
],
[
2.87499837,
-0.73953094,
-3.92752133
],
[
-0.661045,
-0.14088169,
-2.59579438
],
[
-1.66936412,
0.90669112,
0.37430175
],
[
1.51383132,
-1.69620328,
0.92152319
],
[
2.25802553,
0.94371482,
-3.92398022
],
[
-0.58454324,
-0.41533803,
-0.11345948
],
[
-1.81515064,
-0.34807104,
0.37268592
],
[
-2.49605742,
4.2627688,
0.98997498
],
[
-0.95633431,
-1.15022482,
-0.19698828
],
[
-0.45839398,
-0.32967692,
-0.52149918
],
[
-2.22789994,
-0.03834562,
2.95728709
],
[
0.49480728,
-1.88108333,
1.909245
],
[
-1.04378908,
-0.69200186,
1.82121786
],
[
4.86933625,
-3.30480227,
-0.43565038
],
[
-2.08819978,
1.97405739,
-0.44966615
],
[
-2.97117006,
0.98775108,
-0.53174847
],
[
-1.50116696,
0.70567156,
1.07070573
],
[
-2.12092631,
2.5618298,
0.80289809
],
[
2.86644734,
-2.51032775,
2.74163577
],
[
-1.25930013,
-2.59909948,
-0.81702552
],
[
1.11134875,
-0.75408789,
2.02654417
],
[
0.48060646,
-1.25363091,
-2.89999958
],
[
-0.95161557,
0.23222937,
-3.33709067
],
[
1.83693199,
0.26508943,
2.33917298
],
[
-0.69347347,
0.72429142,
-1.68407247
],
[
0.1739997,
0.85608347,
1.34720125
],
[
-1.03402952,
-0.68489279,
0.27724918
],
[
0.39377165,
0.57665136,
-1.42230051
],
[
-0.95084447,
-0.96346848,
0.26204649
],
[
-0.75954211,
-0.17268587,
4.31265583
],
[
3.55816218,
-0.35453853,
2.12409574
],
[
-0.94898638,
-1.81670091,
0.82032165
],
[
0.49868626,
0.91345325,
1.21700384
],
[
-0.91785827,
-1.39251264,
3.91137402
],
[
-0.30520688,
1.1543556,
-1.25088496
],
[
-1.25924831,
0.02479572,
-4.80810698
],
[
0.55771779,
1.73016139,
-0.56987617
],
[
-1.6282346,
-1.59681666,
-0.42447349
],
[
-1.24917756,
-1.3928742,
-4.35473599
],
[
0.1699832,
2.71425954,
3.35871316
],
[
0.56957332,
-4.87053382,
0.10961505
],
[
0.13129303,
-1.11081664,
1.67683854
],
[
-0.29411434,
-1.01254902,
-1.17759704
],
[
1.82983166,
1.98944236,
0.9509877
],
[
-0.09569613,
3.96133948,
1.41050285
],
[
3.49380668,
0.33325406,
-2.00212705
],
[
1.60711294,
1.90536615,
-0.49995975
]
] |
[
[
5.02066272517861e-22,
-7.254312406179808e-24,
2.0046309889832502e-22
],
[
-7.254312074893118e-24,
7.1336902611572855e-25,
-7.904041207224057e-23
],
[
2.0046304944020824e-22,
-7.904035617095134e-23,
1.1181086314459125e-23
]
] | null | null | null | null | null | null | 5.901012
| 2.935551
| null |
CO_1006830952319658345873837
|
10068309523196583458738375842707881432760722287553837671138549045127188347911957513877247004058294370881821959434741588573623437719378168390222646452058145
|
13242833243443938709353646269043178388296885465731703715595069448394385689064125734134117441195699355262552145752455138793979939691585878979936079220706551
|
[
[
16.4969479,
0,
-3e-8
],
[
0,
16.4969479,
-3e-8
],
[
-2e-8,
-2e-8,
8.53824737
]
] |
[
[
10.589023297593247,
10.854517588499812,
3.166639530848021
],
[
4.236209016959275,
9.005290569276964,
0.8944242499293895
],
[
4.096692668952637,
9.011290169367689,
5.1300555498912095
],
[
4.724469347236672,
7.860927481180237,
1.615215495057765
],
[
4.652306738125028,
7.8501953818112185,
5.847058972246774
],
[
6.70867373609703,
6.61117017522887,
3.120003296956277
],
[
6.82903413847907,
6.417906441206094,
7.278354663714579
],
[
7.898048248472521,
6.369430498011865,
3.7473781723703725
],
[
7.968776427895314,
6.190626998285611,
8.083216819511984
],
[
5.607044843642161,
6.885011762008234,
0.8979766744930273
],
[
5.616903574616653,
7.131532738105503,
5.192726627770746
],
[
6.720191743560499,
6.272574942135951,
1.664586628996875
],
[
6.711709992942155,
6.474665183597575,
5.8590171279747185
],
[
9.151347447298063,
6.61446032673334,
3.028091108749566
],
[
5.579801437238147,
6.846469760956988,
8.028692172636212
],
[
9.18822207468781,
6.587341643524197,
7.4826010628405815
],
[
10.13178777422078,
7.411791460684173,
8.078414561507016
],
[
7.935369959931643,
6.2322517837912415,
1.0377500008371978
],
[
7.960292879117359,
6.405575307384113,
5.231604253491606
],
[
9.25746357300691,
6.5310189324751535,
1.6403979398785524
],
[
9.085788239474525,
6.7585667686721465,
5.98658511329941
],
[
10.73229203147817,
8.435918698462439,
3.1536195615712375
],
[
10.773254603225569,
8.45063941021583,
7.322938392224941
],
[
11.02299695662266,
9.665668830871972,
3.812283014195961
],
[
11.037964132624076,
9.606194519291513,
8.047176097128306
],
[
10.239127656977775,
7.389412047805454,
0.9474997806353449
],
[
10.094688454659684,
7.42447992988528,
5.220961749322936
],
[
10.879042779659516,
8.452018238421196,
1.6450527297550115
],
[
10.676632477635469,
8.519112305399249,
5.892028542853201
],
[
10.136584601829956,
7.36757437135714,
3.7801350671369414
],
[
5.524225539239029,
7.156856216270227,
3.800861244486102
],
[
4.796198228345582,
7.829363362524961,
7.305859091862497
],
[
4.78803983782677,
7.944625073055731,
2.995898847911438
],
[
10.64943164681118,
10.869848522489434,
7.279004067766141
],
[
9.79791925325015,
11.784879460782019,
3.8011139604203197
],
[
9.705181650846503,
11.853189023045669,
7.977938508335253
],
[
10.627981173420366,
10.979149558764439,
1.705612379649505
],
[
10.558417988547601,
10.922793830380414,
5.869885704115102
],
[
8.625876104543677,
12.367884240693483,
3.112163208118565
],
[
8.587832153126362,
12.358509015275747,
7.349765989241548
],
[
7.350608085441882,
12.353515397660422,
3.7150319515297006
],
[
7.312363531048596,
12.437337534710998,
7.990847487823054
],
[
9.706081905895868,
11.796164204811678,
0.8901419623211217
],
[
9.816966131129334,
11.928841558098961,
5.191875006616178
],
[
8.593555122679435,
12.322809138468791,
1.6474628179572386
],
[
8.638604648121245,
12.405641623685973,
5.892913528831569
],
[
6.202539126512579,
12.09583802240209,
2.9229832298399736
],
[
6.002846696558638,
12.177799468670157,
7.211122445771797
],
[
5.196734728592963,
11.388688595332304,
3.678946335428914
],
[
5.065423137521721,
11.419664079532525,
7.9584080451445
],
[
7.370916330005468,
12.522253611198424,
0.8161910094210543
],
[
7.386215589257037,
12.260699276127923,
5.183884918544208
],
[
6.1783339828185815,
12.128749601544342,
1.5943133427961713
],
[
6.165289011257653,
11.920237903278602,
5.867281117929998
],
[
4.531748534326968,
10.345045811314383,
2.974011217644252
],
[
4.548255370140739,
10.296762368976214,
7.351984834680957
],
[
4.211142723050167,
9.050705340667378,
3.63624895708479
],
[
4.326167846953784,
9.121712483336822,
8.032853712546535
],
[
5.0863666894527695,
11.426766032297557,
0.8314978731578072
],
[
5.165480762496161,
11.25450142790502,
5.126953854746178
],
[
4.410333475682571,
10.284873197206553,
1.5406879475499395
],
[
4.525180432794827,
10.138747016953717,
5.832289934927926
],
[
10.787766323237463,
9.702509986490552,
0.9951658221113553
],
[
10.821710598365831,
9.685836346438391,
5.196048333417488
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__1852",
"CA-9_training__35548"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1050721285339383758158716
|
10507212853393837581587160272366509418040351530333856946007241210271393335455177474911382370290932595959203124392625920835732124353100169835790702323127207
| 2025-04-16T21:29:37
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -382.979476
|
[
[
1.33553524,
0.85342879,
-1.04367987
],
[
1.22304375,
0.26714567,
1.11418816
],
[
-1.05783727,
2.62343583,
0.8034694
],
[
-1.00108323,
-0.61187221,
0.43261932
],
[
3.08022766,
2.21633127,
-1.85536087
],
[
3.18712839,
-2.7191693,
0.64606538
],
[
3.83273986,
-1.06082527,
2.55580511
],
[
0.59195173,
0.97795254,
-0.78266288
],
[
-3.08607392,
-0.05764677,
1.01699506
],
[
-1.04658431,
4.9429164,
-2.08806421
],
[
0.19347568,
-4.28050667,
-0.66706068
],
[
0.8231227,
-1.01271421,
0.39842633
],
[
0.83010012,
2.20608107,
0.4736481
],
[
1.77963484,
1.40902672,
-0.11825394
],
[
1.77733077,
0.26389066,
2.09728989
],
[
-1.14263091,
-3.70435232,
0.23180685
],
[
-0.22462276,
-1.87630488,
-3.32204761
],
[
-2.03367209,
-1.2600554,
-1.41052567
],
[
-0.96501057,
-1.71805523,
1.09639487
],
[
-0.68813236,
2.90318848,
-0.82077938
],
[
-1.56502738,
-2.14054845,
0.53868059
],
[
-0.53794074,
-1.82592097,
2.24171576
],
[
-0.45299869,
4.49039777,
-5.13624773
],
[
0.80391417,
-2.41846195,
-1.24316674
],
[
2.81270125,
3.81013402,
-2.54436951
],
[
-1.12501897,
4.21585433,
-0.89208411
],
[
2.72737591,
2.0673883,
-0.5337144
],
[
1.21023163,
3.34598899,
0.42384935
],
[
-3.47879253,
1.42839799,
0.31231004
],
[
-2.0914338,
1.78576359,
-0.92922249
],
[
0.52066681,
-2.01369943,
-2.82188739
],
[
0.4594301,
-0.27525616,
-0.07975166
],
[
2.65100221,
0.40394835,
2.23462367
],
[
-0.14362562,
0.68322477,
3.51571691
],
[
-1.39440255,
-1.94629925,
-1.75380125
],
[
1.65395199,
-3.28979741,
1.2996861
],
[
-2.3572647,
-3.49288296,
0.28885797
],
[
1.48745737,
-1.16020011,
3.25306371
],
[
1.65301529,
-0.1585992,
-2.52797826
],
[
0.03179255,
-0.49746978,
0.68443053
],
[
-0.32228734,
-0.71412926,
-0.92135931
],
[
1.61619212,
-0.37951552,
1.11937068
],
[
-5.62236923,
-0.76247488,
-2.50422643
],
[
3.32989913,
1.12936958,
-0.56460693
],
[
1.62690077,
1.42299003,
3.67450942
],
[
-3.66657024,
-0.2735604,
-1.10544366
],
[
-1.66695839,
-0.40524633,
1.24862561
],
[
-5.95926874,
-1.46008867,
-1.28288931
],
[
1.99347577,
-3.99860969,
1.94611932
],
[
-1.60287894,
2.06770426,
3.3005675
]
] |
[
[
-2.6021783083132615e-15,
-1.7979115818164677e-20,
5.578667256441716e-18
],
[
-1.79796698363713e-20,
-1.4754332774110236e-15,
-6.406191700872176e-18
],
[
5.578699606687703e-18,
-6.4061668213051914e-18,
-1.3551431702291562e-15
]
] | null | null | null | null | null | null | 6.837391
| 3.346096
| null |
CO_8946973691875327246695414
|
8946973691875327246695414078391356091380650564320778344817715224449848883308037984480269772345039062590044412077749701094938801006017203449780637939158816
|
6123636127775798952338252422229189830293140832777048407105895741660171965220008685180676390110484226336053819839302259317884976352968889789171548968825488
|
[
[
6.29374482,
0,
0
],
[
0,
6.29374482,
0
],
[
0,
0,
6.29374482
]
] |
[
[
0.15427189540315078,
5.618612987972602,
5.3114876813738325
],
[
4.21111388264983,
6.031604998563902,
5.602267251550787
],
[
4.486135111609021,
4.694320295076912,
6.279396906996397
],
[
2.6730914468779026,
2.989547104297426,
0.0932055146006886
],
[
1.9362126284832077,
0.816904790780166,
5.418635414187026
],
[
4.02335643261911,
0.3390851945445228,
2.1337421243461487
],
[
5.503104015166039,
1.1461714287182476,
4.242422556819057
],
[
0.2295962515957374,
2.353501189850778,
0.3402894396783816
],
[
5.483152340587052,
3.0940564363446277,
2.538218131758956
],
[
4.807228881336195,
2.2159803480358495,
3.7180325216627206
],
[
2.3046174850214936,
5.195266445465989,
0.41369892400948316
],
[
0.5970048712664652,
3.601635753211848,
4.377983841184278
],
[
3.5258740446917196,
2.023867941276931,
3.0119312483118934
],
[
2.474186075459861,
6.20931668780018,
3.6901832672712542
],
[
4.011320904399824,
5.250930464527308,
2.3911436999945086
],
[
3.843293715005322,
2.300289780208365,
5.890752940553197
],
[
2.9180852193008735,
3.9578071432562587,
4.2570886815607585
],
[
0.7992550533690954,
1.5166979066353552,
2.5109869231088133
],
[
4.87629870273901,
4.920207957537464,
3.6389674782363666
],
[
2.565864475817425,
2.5293655391074883,
3.8675606327826926
],
[
3.0014546806845215,
1.700164281447799,
4.914725287612416
],
[
2.824755151490197,
4.972686649407932,
3.1829487217452734
],
[
1.749781648110751,
3.258126118996313,
1.9735609689940516
],
[
6.023779293317267,
2.124042960078943,
1.7264093861595435
],
[
3.58451110293111,
4.670294427726146,
1.1333424480895045
],
[
4.640565357631843,
0.9613829898689148,
0.12251082685626179
],
[
4.282725369960754,
3.642341366022024,
4.312486349341295
],
[
1.8277666849259926,
1.0463164468403328,
1.5462659197997153
],
[
1.255794428431699,
0.049765899040704,
4.40016677417685
],
[
5.956844687782085,
4.627822286619892,
0.030344913024940797
],
[
1.3846684830507736,
4.6405409379019416,
1.3916706517877129
],
[
0.2883839191486704,
5.5336785240020125,
2.6753160968594276
],
[
0.0749655498003984,
5.302454709995824,
1.1926063633129667
],
[
2.1108416415066484,
4.0858929692740755,
5.376636562691235
],
[
4.684386059440679,
3.4434465051578327,
5.6225321658094645
],
[
6.1178684496906826,
3.3926048163150457,
5.684234214838746
],
[
5.238367772241898,
6.082265490493321,
4.606912767016751
],
[
4.123757837422298,
2.6559328103751367,
1.8721489146476686
],
[
4.739421522206824,
1.3454089839878887,
1.5153088142161333
],
[
1.6098689315144306,
2.3533629162770824,
0.7990056322618787
],
[
6.008517906190489,
1.221137859642921,
5.999170876945962
],
[
1.8231371321112972,
0.2371179689675676,
0.36041035305557695
],
[
0.4677861082435992,
0.094474774118538,
0.2874709485250812
],
[
6.029876295674193,
4.2712102715006335,
3.281196092383816
],
[
1.2981495058843013,
2.657643701967005,
3.2176623747995694
],
[
3.1570921299012675,
3.4284451755670178,
1.3894774705302877
],
[
2.8715338504269843,
0.8742961910447821,
2.5298769688115614
],
[
1.7392321359809155,
5.329807513795888,
2.4891553069520937
],
[
0.23370952852284838,
0.6400579250196053,
3.3820050801015467
],
[
3.2646403336973577,
0.31615903322615696,
4.736483665062296
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__1548",
"CA-9_training__24017"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1051960073053789138348478
|
10519600730537891383484787077028315436468337779966139445752830217518812537645139031624309261532096147278153181488421867790033763155613527890501501523168548
| 2025-04-17T18:16:17
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -454.965988
|
[
[
0.87145057,
-0.31823589,
-2.03752885
],
[
1.6514462,
0.81021107,
-0.29311727
],
[
1.27081644,
0.81627563,
-0.87672961
],
[
0.89891155,
0.48916289,
0.5167807
],
[
0.08052099,
-2.15843721,
-1.19609615
],
[
-1.2152612,
-6.1265718,
1.65547358
],
[
0.48476089,
-3.70334364,
0.38320173
],
[
-0.72607061,
0.61522364,
-0.68071089
],
[
-2.26948767,
0.35586906,
0.03539157
],
[
-0.31683615,
0.86350517,
0.52753686
],
[
-1.76991681,
3.33352525,
1.88795291
],
[
-1.19959134,
-0.09418327,
2.26293221
],
[
1.00157244,
-1.83241043,
0.14262343
],
[
1.05036194,
2.90337183,
0.13867145
],
[
-1.1107726,
-1.47088045,
-1.26156141
],
[
-0.5282376,
0.97510403,
-0.30916297
],
[
-1.19710837,
1.25623336,
1.04399595
],
[
2.53109587,
-1.63012968,
-1.6105668
],
[
-3.12071243,
5.48002267,
-0.44935102
],
[
-5.34695507,
2.57552339,
-2.19416406
],
[
-2.12204771,
-0.14568656,
0.9488091
],
[
-0.79367435,
2.2351418,
1.10150335
],
[
-0.45162753,
1.12367119,
0.41122467
],
[
0.79869725,
-0.00254281,
0.16861512
],
[
0.61248287,
-3.49213931,
1.5427046
],
[
-1.41460794,
-0.66994832,
-1.34538987
],
[
2.06128849,
-1.33483115,
0.1287676
],
[
0.46168833,
-1.61936246,
-0.03845067
],
[
1.7973431,
0.91413696,
0.47024277
],
[
-0.38235902,
1.65942294,
0.09010512
],
[
0.06956073,
3.21749045,
-0.17581907
],
[
1.30151619,
0.54780336,
0.58639205
],
[
0.38825812,
4.42543427,
-1.1266047
],
[
-1.16638711,
2.20181449,
0.20048495
],
[
-2.96301178,
-2.11230686,
0.10467109
],
[
2.71027071,
-3.34254641,
1.06486169
],
[
-0.3052279,
2.20429436,
-0.6197555
],
[
0.74229483,
2.04863657,
0.68029849
],
[
-2.61866675,
0.29735421,
-0.38458813
],
[
-0.22646014,
-0.39677574,
0.13872308
],
[
0.38833446,
-1.56483278,
-0.10860727
],
[
0.00233554,
-2.62473279,
0.94545791
],
[
2.73949259,
-0.34612173,
-1.08088915
],
[
-0.20292139,
-1.29587301,
0.71507481
],
[
3.39117278,
-2.72154943,
-0.37477136
],
[
5.85861715,
0.53966949,
1.61285921
],
[
-1.00296525,
1.60163353,
0.58340728
],
[
2.22169544,
-1.01691907,
-0.93006997
],
[
-0.26146365,
-0.68348744,
-4.51652202
],
[
-2.67362774,
-2.78668669,
1.52166818
]
] |
[
[
1.2786839674745457e-22,
1.14100952549801e-28,
1.4590394358194425e-24
],
[
1.1409748642902481e-28,
-3.956566512348042e-27,
-1.0197682555373754e-23
],
[
1.4590403456096482e-24,
-1.0197697382951805e-23,
5.484849544620284e-23
]
] | null | null | null | null | null | null | 6.461605
| 2.776555
| null |
CO_1414159219748156531788435
|
141415921974815653178843571474199064459365031867104757766571832837776182789089142582617833613292778372081895884060058888198485561500592220264235764722090
|
7588734760779450041490487313120673458040094886866980728299623933435298732849968023759421020681433466985874689466404819490852632711507914048251645711116457
|
[
[
6.16985467,
-10.68650172,
0
],
[
6.16985467,
10.68650172,
0
],
[
0,
0,
14.9987994
]
] |
[
[
6.33462082405799,
9.952288504682864,
7.275370582725882
],
[
3.9109996134915614,
4.202928137669252,
7.352112689795952
],
[
5.129457928688967,
6.348775973204978,
7.387416113883702
],
[
6.356602412084985,
8.497556398542706,
7.235651362106778
],
[
2.694015276574819,
-2.0912328655204067,
7.110204553673051
],
[
3.979969519015797,
0.09420364996214348,
7.15665613539084
],
[
5.188465863465927,
2.2036695041221637,
7.304638489935072
],
[
6.438387599347186,
4.339099282861095,
7.318188405313031
],
[
7.69506779403396,
6.431900178778878,
7.060223754456444
],
[
3.9139752727003563,
-4.278355283514306,
6.6243433451170555
],
[
5.173027653110654,
-2.196047036175322,
6.949103499233609
],
[
6.419860019361549,
0.025403524428715407,
7.02798668491803
],
[
7.565283481983936,
2.277677268808766,
7.088656528515042
],
[
8.859077943849723,
4.263736683486432,
6.826336226312693
],
[
5.226252521406876,
-6.369355076432199,
6.943487048810286
],
[
6.397857392130128,
-4.277027913135665,
6.958727478868619
],
[
7.674653163997505,
-2.159911378664262,
6.984927681636528
],
[
8.766547522789892,
0.13858950053107666,
7.062381781714116
],
[
10.095063212002385,
2.0871621632852246,
7.012594916973749
],
[
6.470203318732694,
-8.601304911246102,
7.197060951130518
],
[
7.687445247081909,
-6.427881519807072,
7.02381101916507
],
[
8.863178984550325,
-4.349627196895571,
7.151515146908495
],
[
2.7037461862647025,
2.084465424576182,
7.247028251427666
],
[
1.4135327080493836,
-0.03793451634558709,
7.230544720875059
],
[
10.046558961212726,
-0.5693729645009817,
6.929738249352281
],
[
8.902514276013445,
-2.8684088099724256,
7.195497176305073
],
[
1.4495881664684762,
1.391396309531219,
7.227219487048079
],
[
2.698269206274144,
3.532190391538539,
7.212340528055286
],
[
3.8783525678878172,
5.607426418904244,
7.294502301300551
],
[
5.133553663314553,
7.762851604146449,
7.2512765113697215
],
[
7.637791614065777,
7.812529410367127,
7.177102648720913
],
[
2.6727021306027705,
-0.6844312157046875,
7.137106100300904
],
[
3.9486435009954457,
1.4108574978135109,
7.356767117225759
],
[
5.212458762416796,
3.5646962718753823,
7.374188372716854
],
[
6.470800869157484,
5.7668568419546835,
7.309295317172784
],
[
8.81863800160649,
5.751181453771717,
6.675872920359708
],
[
10.102591792067813,
-2.1435642369831784,
7.1576922524533915
],
[
3.901620138723681,
-2.8797204720430445,
6.83506987721532
],
[
6.434723384357218,
1.4673604520877017,
7.181791573389342
],
[
7.622539609924443,
3.657778052886962,
7.0702051554811565
],
[
10.12421904534111,
3.6067255350850234,
6.931315673085179
],
[
5.177056753305804,
-4.929940253802366,
6.728370518115636
],
[
6.380092221086063,
-2.853418212819677,
7.02071526696891
],
[
7.632596658132183,
-0.6806955352984261,
6.947478079342632
],
[
8.747089590418568,
1.5716289699647925,
7.05914669067153
],
[
11.255238550346558,
1.421219877936343,
6.930934103628444
],
[
6.467498824636646,
-7.177664326940144,
7.017575418302513
],
[
7.588199494500704,
-4.994338288682275,
7.108340352895626
],
[
5.187989488986856,
-0.6982193676839001,
7.345857290518188
],
[
11.351548562678683,
0.05308851010963345,
6.919389977694246
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__15670",
"BB_training__14543",
"RR_validation__3069",
"CA-9_training__2507"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4486309737321118078772439
|
4486309737321118078772439539362602551050766836760214458413841760252857081756199049092439689125282259638639441395124607429302420984048061358419887617393842
| 2025-04-16T21:23:51
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -452.911078
|
[
[
-0.48725511,
-1.23306969,
0.39508723
],
[
-5.68521687,
3.03073633,
1.6364699
],
[
1.48732148,
-0.05641301,
-0.74122274
],
[
-2.3652374,
2.64499608,
-0.24164335
],
[
4.34954009,
-3.04560282,
-0.68049542
],
[
2.15451126,
-2.06735759,
0.4335125
],
[
3.33478002,
-0.39319038,
0.50718155
],
[
1.61900142,
4.5433927,
1.0933734
],
[
2.3633603,
-0.91333045,
0.54711021
],
[
-3.89360645,
0.95280369,
-0.53229421
],
[
-3.58800604,
-2.71898364,
2.1165385
],
[
-2.50730299,
2.20672769,
2.59357413
],
[
3.15561774,
-6.47102003,
0.30849556
],
[
-0.75074604,
3.13084376,
1.67333654
],
[
5.00232542,
-0.36100729,
0.43317104
],
[
-3.2124635,
2.38429485,
-0.69886621
],
[
-1.52124227,
1.48689585,
-1.05596609
],
[
1.64171994,
-1.55057022,
-1.86340869
],
[
-2.84038137,
0.18642353,
2.33459251
],
[
-1.38836266,
0.28273777,
-0.76650753
],
[
-1.5725433,
-2.29862993,
0.60711639
],
[
0.73151604,
0.26195223,
1.71888258
],
[
-0.7083611,
-1.06384721,
2.24866169
],
[
-0.32261196,
2.36120407,
1.76413791
],
[
-3.73868522,
-1.46454978,
1.16542593
],
[
1.70989264,
-1.96066009,
-0.47442739
],
[
5.550967,
4.45793913,
-0.77369485
],
[
1.00437197,
-1.99404754,
-2.24255866
],
[
-0.48136918,
3.60740761,
-1.63376195
],
[
-3.71644796,
-3.86457348,
1.32676998
],
[
0.86928031,
0.19157282,
-0.18282909
],
[
-0.0064443,
2.95901696,
-0.49178381
],
[
-4.01366468,
-3.99288025,
-2.52130424
],
[
2.03741135,
-6.11591494,
-0.40292285
],
[
-3.27288758,
-0.06614758,
0.02364804
],
[
0.92906366,
0.10159503,
0.05169841
],
[
2.26648532,
2.60518788,
-0.41468742
],
[
2.73405371,
1.15035681,
-0.57264747
],
[
-2.96869081,
0.0522859,
-1.24905693
],
[
1.57014736,
2.2191934,
-1.5670629
],
[
-3.69577413,
-2.27132909,
-2.07849941
],
[
2.12898048,
-2.22851426,
0.56506895
],
[
3.80369193,
-1.57878576,
-1.67145599
],
[
2.33933939,
-0.30886107,
0.81554331
],
[
1.18605183,
0.13015266,
-0.49949085
],
[
-0.66151506,
0.40083091,
-0.28828927
],
[
0.52768608,
1.94806395,
0.02186861
],
[
-0.85856016,
0.25872195,
0.59010253
],
[
-2.97913484,
6.00937219,
-0.51466693
],
[
2.73934738,
-1.54538938,
-0.81180853
]
] |
[
[
-9.6578821957608e-25,
-3.334746065529396e-24,
-1.2354855789702704e-23
],
[
-3.3347479072278716e-24,
-2.7917936840375296e-25,
3.696008739920978e-23
],
[
-1.2354862876602445e-23,
3.6960141022232256e-23,
6.235955004177012e-23
]
] | null | null | null | null | null | null | 7.206053
| 3.539627
| null |
CO_6685680475961805533063921
|
6685680475961805533063921599125870781576461275046280989675200098920081761158216646726768248800794826573162057612803693143494867299822828532641927256706911
|
9690764727030196353286971310797678474538642351472387897579846799296704352420868267442264861920560659248237211550400834426353280377413962312265899823190028
|
[
[
6.16985467,
-10.68650172,
0
],
[
6.16985467,
10.68650172,
0
],
[
0,
0,
14.9987994
]
] |
[
[
6.3649166614440915,
9.858202192509607,
6.858362262743549
],
[
4.002036436132879,
4.126230687364744,
6.992622365704715
],
[
5.157700376742346,
6.31275893586301,
6.94691592434112
],
[
6.410487825022179,
8.412398872286541,
6.861556707039762
],
[
2.5672962717219443,
-2.218675276107353,
7.111657037406948
],
[
3.92145455562697,
-0.06174607261307363,
6.960676722838644
],
[
5.153828916334014,
2.094018302193725,
6.955148315367798
],
[
6.383723118860812,
4.134776255330159,
6.72699002861886
],
[
7.610769254773391,
6.302972558182886,
6.831553858659971
],
[
3.961091984873278,
-4.377570047862992,
7.154575201962084
],
[
5.192136926994577,
-2.2582858633827048,
7.056669338974631
],
[
6.486383639207675,
-0.16738652358097905,
6.801741345044568
],
[
7.545895268970382,
2.1642967983750987,
7.1019928609895455
],
[
8.880649236541164,
4.106783605264723,
6.895835413152503
],
[
5.1117766676684155,
-6.454931727285821,
7.126222671480276
],
[
6.470532542177885,
-4.415240607616094,
7.372390766608763
],
[
7.6182654431018,
-2.2622385866388974,
7.45037162452128
],
[
8.816894400676746,
-0.0034043988529406377,
7.351697373040565
],
[
10.164464698860787,
2.061883243466564,
6.999182840562275
],
[
6.417806383234639,
-8.676901545008434,
7.166233918723697
],
[
7.662634904085811,
-6.4728342892922495,
7.116566294438561
],
[
8.894238218054745,
-4.38469954748549,
7.083013080252798
],
[
2.669858074394088,
2.048952576385364,
6.986778833458476
],
[
1.4315823093937352,
-0.2119792648232124,
6.785266813771601
],
[
10.113466654512061,
-0.751758313841032,
7.151764876918506
],
[
8.833187135903817,
-2.9331949785948037,
7.2741207327718795
],
[
1.3462972103714324,
1.1705652016032961,
7.0273508858114635
],
[
2.6933121599366254,
3.4827600846976954,
7.181369207198238
],
[
3.971173404006965,
5.524524278836086,
7.109423266212306
],
[
5.184126296183783,
7.800163204306778,
6.8676067727537395
],
[
7.578978029710922,
7.70461016977245,
6.951367118039058
],
[
2.696203107040801,
-0.8584019067253936,
6.960530934508475
],
[
3.985897823875466,
1.4288732298731555,
7.131927464832065
],
[
5.171744940324761,
3.5494298561132434,
6.892757959491611
],
[
6.437784249259005,
5.584729785361203,
6.776422921693385
],
[
8.86232205343521,
5.560148694104861,
6.936224930116794
],
[
10.05056819447584,
-2.241607119553249,
7.102491421081601
],
[
3.818258491894751,
-2.964448614660099,
7.179009446088636
],
[
6.440303832810594,
1.3280423458693535,
6.996620595660774
],
[
7.583869984081671,
3.482640716473483,
6.980851307935596
],
[
10.161160248096628,
3.49884198740609,
7.135931244343901
],
[
5.174116755857002,
-5.0255159437203405,
7.188741417079325
],
[
6.335208996303682,
-2.9530029438579097,
7.463551069554059
],
[
7.61809083621464,
-0.8202494926097357,
7.206457099002642
],
[
8.826263324993143,
1.410652316980487,
7.182523364812067
],
[
11.34695393360448,
1.3348988053729034,
7.110773458134293
],
[
6.402009519227398,
-7.2391431301452,
7.154010647152668
],
[
7.689532262122584,
-5.078514046025424,
7.157080301437872
],
[
5.258754452028781,
-0.9251663605461786,
6.897250699863888
],
[
11.29079104221295,
-0.062481303931409826,
7.068071426278512
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__10424",
"BB_training__3223",
"RR_validation__346",
"CA-9_training__36186"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1050825369736098713017549
|
10508253697360987130175495295927192704604864741116286177074935810959859893009638085691153288204956539566250659263755430070268991401625722863990091663366317
| 2025-04-16T18:57:59
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -506.685892
|
[
[
0.16442057,
0.23771214,
-1.67858236
],
[
-2.34837415,
-2.02362334,
3.20764245
],
[
4.79211177,
3.13342911,
-0.35061734
],
[
-1.9900579,
-0.6046807,
-0.49699388
],
[
-3.0362696,
-0.26461594,
-0.09823523
],
[
-1.86891615,
0.85349267,
-0.89453237
],
[
-3.02631554,
-2.28403116,
-1.08637409
],
[
5.20860692,
-6.55844055,
4.92181539
],
[
-4.01495923,
1.34489951,
0.05236927
],
[
-1.71336519,
5.63403518,
1.24296225
],
[
-1.42430398,
-0.84304176,
2.18608481
],
[
2.77397557,
-0.5023632,
-3.29166665
],
[
-0.74918323,
-2.94752011,
-1.29286928
],
[
0.52098142,
0.37717315,
-1.18750527
],
[
0.12866701,
-0.42954457,
3.90480873
],
[
0.62954472,
-6.2242382,
0.21229222
],
[
0.35863677,
0.8054395,
-0.81893408
],
[
-2.20630681,
-0.018237,
-1.50773634
],
[
-2.58498649,
0.6589186,
0.7356763
],
[
-0.90166131,
1.11560345,
-0.91938709
],
[
1.7220539,
-0.25166758,
0.18037581
],
[
-2.79988053,
1.43088641,
-2.30036734
],
[
-0.54328625,
1.90709515,
1.09041825
],
[
1.40287186,
-1.91944717,
0.10986012
],
[
-0.40245842,
-0.48895871,
0.89845736
],
[
-4.67239495,
-0.35945862,
0.95027319
],
[
3.3794229,
6.36179742,
-2.35305765
],
[
1.40731215,
0.35953594,
-7.99492497
],
[
-1.35807831,
-0.38935872,
0.73690162
],
[
-0.80695686,
3.3677195,
1.10331936
],
[
1.19651878,
-3.26023459,
-1.50977175
],
[
0.19134511,
-0.91964438,
5.88435633
],
[
0.80112647,
-0.82109638,
-2.01002612
],
[
1.77772391,
-5.06118948,
-0.84996109
],
[
0.68650412,
5.78470539,
0.07187398
],
[
-1.18043366,
0.24399342,
-1.84088179
],
[
0.14682795,
0.73083089,
0.13196866
],
[
0.64459775,
-1.37580184,
-3.47522454
],
[
1.87067173,
1.63600345,
-0.70958986
],
[
-2.1307881,
-0.52400114,
1.6939905
],
[
2.81910903,
0.63126155,
-2.97272897
],
[
-0.43383922,
2.1078525,
1.64135644
],
[
2.48348379,
-0.71424915,
-1.51657334
],
[
2.4056331,
-2.17293734,
-0.25658619
],
[
0.01398555,
-2.62873805,
3.94087504
],
[
-0.2673488,
0.5339897,
1.89717365
],
[
-0.59692079,
4.17931259,
-2.33339603
],
[
-1.99145153,
0.93547266,
0.97315862
],
[
-1.79149395,
-1.39059515,
-1.10363699
],
[
-0.75704162,
-2.17191723,
-0.12832997
],
[
0.72121664,
2.34657996,
2.52897478
],
[
0.36575313,
-0.32602903,
7.37832567
],
[
0.29342947,
0.63593898,
-3.4925267
],
[
1.43283423,
1.57353925,
2.63573301
],
[
1.12670004,
0.65888931,
-1.57216339
],
[
1.40595695,
-1.51861976,
-1.60464043
],
[
-1.40812188,
0.80859804,
-0.02646297
],
[
1.54583713,
-0.30799302,
0.76591624
],
[
2.58726337,
-1.09240354,
0.59727902
]
] |
[
[
-6.599468073341143e-25,
2.8273387236788863e-24,
-9.7931285069032e-24
],
[
2.8273678896981324e-24,
8.22149978676294e-23,
2.45717726479723e-25
],
[
-9.793139297770543e-24,
2.4571712533474996e-25,
5.02156446351338e-24
]
] | null | null | null | null | null | null | 9.714268
| 3.503279
| null |
CO_2160745297005030158858490
|
2160745297005030158858490124089438730005432905371721427951151627284786118067367911276299698788338401696087436661084146927045295360039751408958878555315696
|
3886493422349105107355398592159874073172532780123181413352105372755173218390807162570386744821114795947579340430561919351806464696419839621823689609129495
|
[
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] |
[
[
11.31063448,
8.40218608,
11.33891296
],
[
10.99054743,
6.3670049,
9.43647271
],
[
10.28049687,
5.6512372399999995,
8.35013378
],
[
10.439439219999999,
6.37213992,
10.77873695
],
[
9.07375187,
5.0747754,
8.46994723
],
[
8.16012104,
5.35668198,
7.39191076
],
[
10.77487761,
6.45414452,
7.147270560000001
],
[
9.76373563,
6.78828479,
6.08399553
],
[
8.557374829999999,
6.13534828,
6.284374189999999
],
[
5.89221581,
8.69478583,
6.5551031
],
[
6.3177083000000005,
7.37889828,
6.290545699999999
],
[
7.60239065,
7.25829858,
5.92221843
],
[
6.62673634,
9.91037916,
6.22834185
],
[
5.04163271,
7.47595604,
8.34441311
],
[
5.932956819999999,
11.09124846,
8.26425964
],
[
5.01995363,
8.96316041,
7.78875842
],
[
6.68919349,
11.01069668,
7.11675131
],
[
8.73055723,
12.0642166,
8.10548712
],
[
7.989831359999999,
11.966693040000001,
9.33614789
],
[
6.67742286,
11.43808773,
9.51083938
],
[
8.04204754,
11.56804882,
6.9771991600000005
],
[
10.2190961,
10.342324340000001,
6.384752219999999
],
[
10.85466626,
10.90796772,
7.49712903
],
[
10.09977038,
11.81313272,
8.34908352
],
[
8.84860387,
10.745176570000002,
6.03617028
],
[
8.43792229,
8.43137967,
5.390641690000001
],
[
9.71446402,
8.0396672,
5.72172689
],
[
5.01416207,
9.99560169,
8.77874849
],
[
10.722296779999999,
9.02763682,
6.1138378399999995
],
[
5.820741180000001,
6.47316344,
7.379718189999999
],
[
5.142021789999999,
7.27722417,
9.7252665
],
[
11.96577878,
8.53965624,
9.81025171
],
[
10.77054805,
7.27395507,
11.89518951
],
[
11.68082206,
7.5125346,
9.03303704
],
[
11.691360360000001,
7.3600068599999995,
7.61552655
],
[
11.9481678,
9.86033218,
9.44098264
],
[
11.76032477,
9.93796778,
8.03505357
],
[
11.59313368,
8.75277096,
7.2421358300000005
],
[
8.37204763,
8.38138097,
12.08545096
],
[
9.22960226,
9.62373672,
11.74298902
],
[
10.551329820000001,
9.61693672,
11.443746520000001
],
[
10.98419997,
10.484850980000001,
10.27158377
],
[
8.39440841,
10.86476613,
11.51559481
],
[
6.72585773,
5.63254897,
7.96546339
],
[
8.86603244,
11.72212883,
10.359726389999999
],
[
6.8205903999999995,
6.78462537,
11.30812953
],
[
6.14672332,
7.944409060000001,
11.782462339999999
],
[
8.22211086,
6.93401831,
11.494782220000001
],
[
7.0937601699999995,
8.98316652,
12.24388824
],
[
7.07260486,
10.43169011,
11.73291805
],
[
5.232360809999999,
8.33332452,
10.59220955
],
[
5.27248404,
9.65443668,
10.029194369999999
],
[
6.15316989,
10.6783375,
10.71658699
],
[
8.28192995,
5.18925221,
9.67254678
],
[
6.86577113,
5.36747647,
9.40799278
],
[
8.97399332,
6.01240785,
10.79076972
],
[
6.15022957,
6.1999153,
10.232999719999999
],
[
10.14778892,
11.495576289999999,
9.76822006
],
[
7.87753395,
9.749464470000001,
5.54076461
]
] |
[
true,
true,
true
] |
C59
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 59
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_validation__1557",
"BB_training__5069",
"RR_validation__1955",
"CA-9_training__23371"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4492934675828691738750584
|
4492934675828691738750584530263910792683402252310964921759115209044182157517908450155610183786274003064706551529496346037682337004289609272023927575247439
| 2025-04-16T21:56:50
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -523.522086
|
[
[
-1.71945401,
-2.44108128,
3.12878405
],
[
3.28889648,
-3.47322051,
-4.05107391
],
[
-0.37622475,
1.52026316,
-2.41168034
],
[
-2.35241219,
3.83857669,
3.28533916
],
[
1.51200989,
1.95965877,
3.93188072
],
[
0.54147553,
-1.12425632,
1.33679646
],
[
-2.45616611,
-0.59098589,
-1.99423271
],
[
2.21655582,
1.19342281,
2.0416271
],
[
1.80723161,
0.65739901,
-3.67148842
],
[
1.87766558,
-0.60989327,
-2.25446083
],
[
-0.54070079,
0.93444879,
-1.01548349
],
[
-1.38725627,
-0.0768364,
1.63331701
],
[
-1.37554897,
0.94380243,
1.01153152
],
[
-3.39235535,
2.60731916,
6.12966288
],
[
-1.45244132,
0.2776766,
2.1480152
],
[
1.52829626,
-0.20274697,
-2.26020638
],
[
2.80940422,
-1.72824725,
0.04849067
],
[
1.98186119,
0.71032538,
2.37461254
],
[
2.58194111,
-2.64279997,
0.91616708
],
[
1.17063562,
-0.320608,
-0.65822915
],
[
-3.30941367,
-0.34044903,
-0.25594658
],
[
1.61986133,
-2.40853655,
1.28994698
],
[
0.05669045,
0.18919416,
0.50290685
],
[
-1.46153535,
-1.01352471,
-4.59860296
],
[
-1.86825346,
-1.08247695,
-1.89862816
],
[
1.08634485,
-0.47800991,
-0.19308619
],
[
-4.32500727,
0.9808081,
-1.12608019
],
[
0.71163565,
-1.82588864,
-0.20561773
],
[
2.22494752,
-1.45391832,
-0.76079871
],
[
-0.85352595,
0.16568285,
-2.60622541
],
[
0.96824912,
3.11086692,
1.24673019
],
[
-0.4495789,
-2.22849869,
-1.59777564
],
[
-1.5837658,
-2.24391002,
-1.31243726
],
[
0.44222825,
1.0967616,
-1.98490365
],
[
-1.24845195,
-2.10838972,
6.80823669
],
[
1.45720405,
0.58507821,
0.02688987
],
[
-0.72022916,
-0.29674201,
-2.03974878
],
[
0.58827512,
3.37405479,
-0.93006047
],
[
1.50118118,
-1.31440691,
0.61367361
],
[
0.3825626,
-0.34969172,
1.12936075
],
[
-0.09997187,
2.53139373,
0.28098172
],
[
-1.43130561,
3.20740616,
-1.65307272
],
[
0.30771198,
-1.61480708,
1.60857373
],
[
-0.41852352,
0.23932629,
1.01723935
],
[
-3.4935013,
2.78452243,
-1.46485213
],
[
0.11668072,
0.98339505,
0.77853961
],
[
-3.96417162,
-0.96596054,
-2.68771114
],
[
-0.43277417,
0.48032841,
0.19120168
],
[
2.92264283,
-0.83157993,
1.66113254
],
[
3.48367523,
2.87851235,
0.68478523
],
[
0.99625874,
-0.46397948,
2.5807495
],
[
-0.84616051,
-1.70897233,
0.47999404
],
[
-0.30940699,
1.37467007,
-2.71479018
],
[
-1.80810254,
0.76129052,
-4.00812446
],
[
0.19663598,
0.1194391,
-0.7630054
],
[
-0.9696154,
1.62330934,
4.21780964
],
[
0.13396911,
-1.60587018,
-0.62745158
],
[
1.14906826,
-5.89816552,
-2.94725435
],
[
1.88619162,
0.26875164,
-0.24870448
],
[
1.09779941,
2.04670402,
1.83678934
]
] |
[
[
1.1594287291896398e-22,
1.0090689513377383e-24,
3.51915764288774e-24
],
[
1.0090679137288198e-24,
2.0289177868742795e-23,
4.501811528278709e-24
],
[
3.519157915599827e-24,
4.501814259912327e-24,
-4.283682938375264e-24
]
] | null | null | null | null | null | null | 7.475223
| 3.120198
| null |
CO_6741666465386336421299735
|
6741666465386336421299735589968982779776997907984296723143994504214804722508301718068883169176542207746050917056450887886000638011174169112038086963067329
|
542679852180686913526150169387547697475676175530613483765219025801123764618949981727174468830289878849720142264490304420711291623504453424783632267049601
|
[
[
17,
0,
0
],
[
0,
17,
0
],
[
0,
0,
17
]
] |
[
[
10.69059093,
8.935654750000001,
9.90115887
],
[
10.112799520000001,
6.178300989999999,
9.31641191
],
[
9.599329310000002,
5.1188513,
8.34731433
],
[
9.35115498,
6.772670799999999,
10.18858875
],
[
8.16972587,
4.90808717,
8.13746956
],
[
7.419432570000001,
4.95953036,
6.93011222
],
[
10.37650726,
5.3376532,
7.07884454
],
[
9.601939830000001,
5.23553964,
5.7924763
],
[
8.14714834,
5.10745093,
5.80349859
],
[
6.15712324,
7.97541808,
4.51749075
],
[
6.42254288,
6.56418195,
4.90520533
],
[
7.66722967,
5.941903580000001,
4.6582799900000005
],
[
7.20994939,
8.62619151,
3.78764692
],
[
5.0125715500000005,
7.55076726,
6.298379300000001
],
[
6.55422743,
10.731058749999999,
5.01704408
],
[
5.24781636,
8.64339024,
5.4409455399999995
],
[
7.34293614,
10.11892224,
4.0553804300000005
],
[
9.34544451,
11.212788940000001,
5.0803106
],
[
8.457481470000001,
11.953408049999998,
6.04666353
],
[
7.08820899,
11.626447729999999,
6.08059451
],
[
8.89558915,
10.34825717,
4.12112011
],
[
10.64155545,
8.74553967,
4.54007882
],
[
11.25875983,
9.57391771,
5.55698465
],
[
10.67369225,
10.81282586,
5.888669269999999
],
[
9.51367753,
9.076620790000002,
3.8928172500000002
],
[
8.72974667,
6.66990988,
4.06806685
],
[
10.054267670000002,
6.205603160000001,
4.75780479
],
[
5.43783114,
10.024960689999999,
5.73337614
],
[
5.58628449,
6.33174758,
6.08227224
],
[
6.1660708500000005,
5.6216101499999995,
7.17429971
],
[
4.81397619,
7.9510941399999995,
7.70547576
],
[
11.539088300000001,
8.23170447,
9.02113279
],
[
9.64443116,
8.242300570000001,
10.589963169999999
],
[
11.25863471,
6.84920361,
8.70222673
],
[
11.36856436,
6.386233089999999,
7.11494387
],
[
11.72253717,
9.152568800000001,
7.91431668
],
[
11.843535860000001,
8.72907143,
6.61572663
],
[
11.60726952,
7.30597202,
6.19603947
],
[
7.96919642,
10.084024300000001,
10.18238392
],
[
9.09507276,
10.76371694,
9.54982599
],
[
8.28581615,
8.76464971,
10.64100448
],
[
10.42020219,
10.212754250000001,
9.47968586
],
[
11.12832869,
10.44416726,
8.21016581
],
[
8.569408789999999,
11.5633269,
8.50050779
],
[
9.30185651,
11.74457087,
7.3637115
],
[
10.56721921,
11.18480456,
7.19824421
],
[
6.05932581,
8.21746765,
9.90426341
],
[
5.731786130000001,
9.48759579,
9.360986760000001
],
[
7.22799013,
7.8194526,
10.41358069
],
[
6.70425158,
10.399064220000001,
9.51792175
],
[
7.11982049,
11.391088850000001,
8.50725628
],
[
5.0526602700000005,
9.41200427,
8.0769482
],
[
5.422853969999999,
10.34190274,
7.16882452
],
[
6.454745979999999,
11.32828099,
7.3788681899999995
],
[
7.351326319999999,
5.69697642,
9.153895649999999
],
[
6.14819025,
6.12848504,
8.44877033
],
[
7.89381774,
6.5893077799999995,
10.10954861
],
[
5.43639396,
7.39379776,
8.89034125
],
[
10.82608025,
7.31871964,
4.995024320000001
],
[
8.48146779,
7.95797744,
3.5420047400000003
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__11760",
"BB_training__15673",
"RR_validation__2421",
"CA-9_training__22740"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4492036000147148860395514
|
4492036000147148860395514050157000880616890896427233751869981741032997597415827748281284434531887086985785720337018379005691877555336202115892365899109762
| 2025-04-16T20:39:54
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -627.720673
|
[
[
0.15591393,
0.09805669,
1.84737464
],
[
0.84494487,
2.47734324,
-1.24712188
],
[
-0.86858896,
-1.04183201,
0.28503928
],
[
0.74325158,
3.93970849,
-0.44685449
],
[
0.53477572,
1.04514787,
0.8298196
],
[
-0.53934489,
0.69798599,
1.78846458
],
[
1.87423628,
-1.5494006,
-1.10996684
],
[
1.67513475,
0.08768795,
-0.70170403
],
[
-2.76541008,
-0.11342932,
-1.73528882
],
[
-0.3274772,
-2.3428769,
1.82845813
],
[
0.48253242,
-1.40732104,
-1.7961346
],
[
2.18296512,
0.55224724,
-3.91335989
],
[
-0.76223266,
-0.53458866,
-1.53858878
],
[
0.10750877,
1.78474829,
1.10326235
],
[
-0.64554338,
-1.82397597,
1.69117978
],
[
-0.95780673,
-1.96463919,
0.22806136
],
[
-1.34592082,
1.9447008,
2.92689704
],
[
1.35358351,
-2.89445221,
-0.95887689
],
[
1.63177373,
-2.42300484,
1.2540215
],
[
2.70541973,
1.49587012,
-0.56670593
],
[
2.30152435,
-0.30556217,
0.54414189
],
[
0.72935198,
-2.67030719,
0.9790195
],
[
1.52294538,
-0.3962839,
-0.13962551
],
[
-4.27478548,
0.18941878,
0.28573836
],
[
-0.32831318,
1.64392992,
2.09515184
],
[
-0.51063184,
1.00624131,
-1.11449578
],
[
2.12444273,
-0.76529683,
4.68401123
],
[
2.8494299,
0.90849923,
3.75896787
],
[
-0.52352385,
-1.71504503,
2.18463502
],
[
0.05439391,
0.75922647,
-0.09225346
],
[
2.00766325,
-0.04232367,
0.0165376
],
[
-1.86411446,
-0.30953442,
4.29017683
],
[
-1.96116538,
0.79061579,
1.35587319
],
[
2.38808953,
-3.0717497,
2.19002306
],
[
1.38661871,
-1.43428189,
-3.60891178
],
[
-3.29183662,
-1.83351599,
-0.87753523
],
[
-4.56266034,
1.57570485,
-0.31257359
],
[
2.00781533,
-2.08012418,
-0.17489326
],
[
-0.84004117,
0.83032683,
-2.77930993
],
[
-0.8090464,
1.59798823,
-0.53957103
],
[
1.28810405,
-3.78744172,
4.42953761
],
[
1.68426216,
-1.63749423,
0.3028317
],
[
2.5879413,
0.78300626,
-3.4029799
],
[
-1.50080396,
-2.4815409,
0.27571203
],
[
0.40324,
-1.4180541,
-3.48923202
],
[
0.51702937,
1.46771964,
-2.7386707
],
[
-1.33660232,
3.56416817,
3.22747902
],
[
-0.08505998,
-3.43046915,
-1.1557991
],
[
2.25998631,
0.82315684,
-0.7023149
],
[
-1.46146243,
1.36069856,
2.64990815
],
[
-1.65180298,
-0.89884058,
-1.07723698
],
[
2.07618767,
-0.37723677,
-1.8806104
],
[
-0.01564273,
2.18711268,
4.02790081
],
[
-1.40210216,
2.03133751,
2.93297778
],
[
0.1079305,
1.30809948,
-2.97357155
],
[
0.48266174,
-0.98043813,
-1.45673137
],
[
-3.9611629,
2.88113558,
-1.46050679
],
[
3.19383099,
0.01236946,
2.3055162
],
[
-3.37296669,
0.92895115,
-1.08455075
],
[
-0.06741039,
2.57115948,
-4.23824061
],
[
0.96917992,
1.26588933,
-1.71505193
],
[
-3.27536491,
1.33412787,
-0.15720556
],
[
-1.36006912,
-1.12692666,
-0.27686271
],
[
-0.72918365,
1.46324715,
-2.91980778
],
[
4.97321183,
0.67486492,
0.18037139
],
[
-0.14153012,
-0.96231128,
0.52375739
],
[
-2.09276064,
-2.4788905,
-2.03231363
],
[
-2.41855089,
1.26313534,
-1.38819085
],
[
-1.74725055,
2.74479513,
-1.30049708
],
[
-0.60009515,
0.87795492,
0.15715307
],
[
2.19039878,
-2.66939838,
1.92410209
]
] |
[
[
-1.0296132365001955e-19,
1.5301219459727729e-21,
3.78158307080651e-22
],
[
1.5301220477090775e-21,
-2.1541808813291517e-20,
-1.6456142099523792e-22
],
[
3.7815734858307395e-22,
-1.6456014051957447e-22,
-2.3842817660345804e-19
]
] | null | null | null | null | null | null | 5.968646
| 3.131291
| null |
CO_1014417031177685626017188
|
10144170311776856260171885785394781845814393881855194585079899897509809059485869201441117673667326552469251227680106364987642114562009562246257478163018551
|
9385004642863776306598327845672746873101316104306171708750762787770875704982286564123655267087590250942403489246636945463031852625185124326279171657461463
|
[
[
3.76983526,
-6.52954602,
-2e-8
],
[
3.76983527,
6.52954602,
2e-8
],
[
0,
2e-8,
8.37432626
]
] |
[
[
1.1430526183772336,
0.8024454895466216,
0.1278554473487536
],
[
4.841189421418219,
-2.7918496050233,
3.91081697058631
],
[
4.9352095653399415,
-2.7495509348605602,
8.040757743178451
],
[
3.647098170931661,
-5.0378763155235164,
3.874541057213662
],
[
3.6560527737581707,
-5.0032726500099844,
8.021188945643985
],
[
4.885291219585758,
1.5651986609976918,
3.8627451689555703
],
[
4.8537048255559005,
1.6980138159995897,
8.06902068921253
],
[
6.092224335178002,
-0.5346218402711492,
8.06197954885456
],
[
3.6689048618646285,
-0.537883217797056,
8.112293757163588
],
[
2.415612759308377,
-2.705722206137038,
8.001086215007726
],
[
3.5954755615209817,
3.8085158709033737,
3.824458426112232
],
[
3.5410165966788116,
3.807620288701071,
8.149714363623414
],
[
2.4143986871558965,
1.5967428979296472,
3.908525600877308
],
[
2.387767326764022,
1.5519801926347656,
8.006119784334167
],
[
1.1570397240509038,
-0.5230538454750229,
3.826770229351969
],
[
2.433296792675134,
-2.6703184298800906,
3.846317491387727
],
[
1.169710253358331,
-0.6710079288539311,
7.976707468834784
],
[
6.063823338756343,
-0.5267394476403052,
3.8626570646357083
],
[
1.1821336335905932,
0.9111175866553922,
5.92997724934808
],
[
4.867523418298918,
-1.3177329569366318,
5.984228389101481
],
[
4.757498514205405,
-1.295962154674423,
1.7645412183261022
],
[
3.731394101385586,
-3.426442073965955,
5.971630464933273
],
[
3.5745416606911498,
-3.508868330518255,
1.7823113643851651
],
[
5.051258331351367,
3.0394717569370617,
5.906872908432202
],
[
4.895329424951427,
3.0240100432009287,
1.7437380652361358
],
[
1.0992717496331854,
0.8167729498778151,
1.7930099981480678
],
[
3.6276418294777013,
0.889412069674413,
5.887563547842786
],
[
2.301807616208788,
-1.372484767723346,
5.851089414118954
],
[
2.368286135402564,
-1.2613143593524623,
1.7564074865656782
],
[
3.6399844996230897,
5.195860533192169,
5.940951649549453
],
[
3.5462377065204547,
5.237167802542725,
1.7635744223703629
],
[
2.474618451475611,
3.0524731276360955,
5.842327872566338
],
[
2.386058348463877,
3.015300216470016,
1.7439999303916078
],
[
3.557456280614476,
0.9611164653366181,
1.7662201939114015
],
[
6.039636943818069,
0.8573338369312606,
1.8481999068264219
],
[
6.253959994251347,
-0.4956251751128471,
6.504863604934301
],
[
5.060566050165203,
-2.77893800928681,
6.482187764780211
],
[
4.83917610436689,
-1.2635483819406252,
0.20176397860413278
],
[
3.6545420134135385,
-3.5173875533570986,
4.480674629083193
],
[
3.6635108661714035,
-3.542786648766366,
0.1961808920485464
],
[
4.882545385898373,
3.164392546215384,
4.253433035577995
],
[
4.847331807052881,
3.144334815860393,
0.1881521947159502
],
[
3.5988319944774174,
0.9702460178204584,
4.502169361013408
],
[
5.008477219588332,
-1.2965293698634506,
4.475197659025118
],
[
3.625959276657447,
0.9615254072515655,
0.2788205997307118
],
[
2.3859778214483427,
-1.3389586311512047,
0.2595813317913424
],
[
3.6462486463729746,
5.172089259924335,
4.3021781525352525
],
[
3.5967215309409397,
5.331888135868324,
0.235322938887229
],
[
2.336370524853179,
3.042789937973432,
4.374340217855203
],
[
2.3815893218362674,
2.994392932816802,
0.1635657585601564
],
[
1.1816372593684807,
0.8944411878013426,
4.416556529843673
],
[
2.1752890796550277,
-1.353625744481393,
4.450159930711558
],
[
6.051964190896651,
-0.6352031770588863,
2.1960670702838283
],
[
6.131409549631741,
0.871673042372539,
0.1331618393954466
],
[
1.088373682567032,
-0.6092477741888339,
2.35196805015567
],
[
4.823058813419369,
-2.7575199329086924,
2.342856441631582
],
[
3.787608677319186,
-4.98151183148952,
6.507944505825084
],
[
3.5196249990257837,
-4.977177071938403,
2.2516178152570214
],
[
5.020035913724696,
1.6161018327188807,
6.487071769060313
],
[
4.83448111596583,
1.5262960793972982,
2.4050029998744717
],
[
3.6071593708744896,
-0.611926641037194,
6.53798632600446
],
[
6.231275652436777,
0.837148861544329,
4.407006782974333
],
[
3.597401416267223,
-0.4973758872931986,
2.1914704867651422
],
[
2.3961956572497254,
-2.7722968831942025,
2.3499293138022534
],
[
3.561338421431294,
3.7809310265308,
6.4767912852878835
],
[
3.610320343414899,
3.7877590932798815,
2.2414955427237717
],
[
2.488130444757492,
1.6573143030635384,
6.497825995226377
],
[
2.386517739492432,
1.5829302925793667,
2.3594544533169635
],
[
1.1708340035272236,
-0.7039839027987954,
6.483381363857633
],
[
2.467118812134186,
-2.7744148622278,
6.4570799435445965
],
[
6.202406103259529,
0.9357874521234487,
5.926105379677334
]
] |
[
true,
true,
true
] |
C71
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 71
| 1
| 3
|
[
1,
1,
1
] |
[
"RR_validation__1166",
"CA-9_training__12354"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4498365468091735848042211
|
4498365468091735848042211148618212630374226218531312075817078430228822826096977729521036537021934478152138320568105046644824571223555480390025971515071583
| 2025-04-16T17:52:48
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -552.581164
|
[
[
-2.14814492,
-4.8143819,
-1.5199537
],
[
-0.65745942,
-5.83490675,
0.35917703
],
[
1.93677069,
-0.62640172,
0.39448634
],
[
1.98409483,
1.34445874,
0.52050964
],
[
0.37277723,
5.22274193,
2.3735365
],
[
-0.40394942,
2.39365835,
0.42829086
],
[
0.0637808,
-0.45193939,
2.16552525
],
[
1.92033354,
0.25217483,
-0.64054786
],
[
-1.18967693,
0.70234598,
-0.7636504
],
[
-2.51126677,
0.32363526,
2.84322195
],
[
0.23049075,
-0.9185734,
2.39668443
],
[
-1.97538793,
-0.31907043,
0.53119014
],
[
0.20146702,
0.91223615,
-0.25272519
],
[
0.88207829,
-0.43613571,
2.67260705
],
[
0.49045322,
2.31766035,
-1.43244154
],
[
-0.85360717,
-1.09137608,
6.9400239
],
[
-1.49773137,
0.80689215,
2.48853901
],
[
3.34524492,
-1.12695457,
-2.29957427
],
[
0.31101779,
0.88636053,
-0.14482424
],
[
-2.31445633,
0.32139907,
-8.35732327
],
[
-0.71799111,
-1.29571245,
-3.35870764
],
[
-1.81830107,
-0.83104393,
-1.56864322
],
[
-1.60020947,
-3.30962711,
0.69422432
],
[
2.40718653,
3.16100973,
0.55860686
],
[
1.08359804,
2.21700006,
1.80139247
],
[
0.67496738,
1.73928176,
0.29867262
],
[
-1.74749516,
-1.02851832,
2.87426416
],
[
3.17762867,
-2.14988708,
-1.99638882
],
[
0.27516519,
2.80023354,
-2.55018708
],
[
2.67660498,
0.44397926,
-0.36647421
],
[
1.71177938,
0.6244834,
3.14501231
],
[
1.65278323,
0.82433145,
-2.07257283
],
[
0.77740656,
-0.91026807,
3.23137589
],
[
-1.5840739,
-3.85752329,
1.82899365
],
[
1.72895723,
3.64895173,
-0.30282845
],
[
-0.93367471,
2.68496857,
0.31354684
],
[
0.00423521,
4.28988458,
-0.65421303
],
[
0.78989312,
0.44038218,
-3.22618136
],
[
-2.4005952,
-0.27618023,
-1.35617118
],
[
1.25675568,
-0.62397629,
-3.59501846
],
[
2.2444954,
-0.63559361,
3.13320865
],
[
1.06416773,
-0.51517924,
2.81444812
],
[
1.21204378,
-4.98286877,
0.31002395
],
[
-0.02291601,
-2.29158075,
0.12962692
],
[
-0.23264173,
2.10998246,
1.13255602
],
[
-0.85380474,
0.75252519,
2.34691247
],
[
-0.40953113,
-3.25586647,
-0.81172623
],
[
0.83580664,
0.71402357,
-4.00563137
],
[
-0.42985594,
0.9034118,
0.09229593
],
[
-1.92966292,
0.22004695,
1.54268596
],
[
-3.60703299,
1.84184879,
0.017492
],
[
-0.38111167,
-0.85660737,
-1.31422739
],
[
0.19370585,
-2.04900906,
-0.8619606
],
[
-2.70370811,
-1.0691677,
1.76616337
],
[
3.93422968,
-0.59244192,
0.80415978
],
[
1.09428904,
-0.00627397,
-1.17707438
],
[
-1.12652195,
-1.73915529,
-0.6881997
],
[
-2.58625065,
0.80690511,
-5.28727055
],
[
0.93543393,
-0.3242184,
0.63326397
],
[
-3.43901094,
0.92142616,
1.07417167
],
[
-1.24305358,
0.37372471,
1.21028916
],
[
2.6165162,
1.08118168,
-4.93013503
],
[
-0.76693426,
0.13707958,
-0.33247439
]
] |
[
[
1.9752932615841216e-21,
1.6137105994950904e-25,
7.717234755477122e-22
],
[
1.613725535454437e-25,
5.358580510050301e-25,
4.378964568199526e-23
],
[
7.717257217817202e-22,
4.378968595298877e-23,
1.7975576672067043e-26
]
] | null | null | null | null | null | null | 8.677837
| 3.278641
| null |
CO_6471096362933064142186332
|
6471096362933064142186332799038971212783205286555349201867990426534921223604054470043284881197820094020529827985452922326550536529749075022456406121019421
|
5987194837601447739762626563833667780443072066377799479497841369732435506689570951101990876469594236625729117507149109267845863306986018238030956439567931
|
[
[
15.89098734,
-0.14601401,
0.24820595
],
[
-0.12007832,
16.77137838,
0.09994077
],
[
0.13687204,
0.05678942,
8.46736428
]
] |
[
[
12.121404486834157,
8.134960064861582,
3.492518188732115
],
[
5.921187004839602,
8.184718264828764,
8.234785208856955
],
[
6.1159221509104915,
10.413195489682636,
1.3273045353998703
],
[
6.195713676225462,
10.45249654191486,
5.472822051571672
],
[
5.719353652461616,
9.119795936228716,
1.9219157307575085
],
[
5.930039691135852,
9.244714717853764,
6.183562388567609
],
[
6.249041634690459,
6.86826848080434,
3.2714432428945206
],
[
6.267144288605285,
6.914857120223457,
7.507977646804142
],
[
7.116405112746489,
5.892134037332435,
4.023504259431472
],
[
7.227251796984535,
6.016636802012561,
8.164510812619547
],
[
5.696876710138551,
7.9794007830601466,
1.142582336580101
],
[
6.058820756032213,
8.062790816615088,
5.423378578288848
],
[
6.094900575266698,
6.7689833736843985,
1.8768764516611076
],
[
6.359563995054871,
6.879295494359515,
6.082590166797424
],
[
5.8847856772558735,
8.023187892329737,
4.041377861625565
],
[
7.866346711454679,
5.137994895518811,
3.1678471738138643
],
[
9.645301110116737,
5.552195236129526,
8.291850307393327
],
[
6.884839690646882,
5.859170182069338,
1.1815457130145923
],
[
7.280515037742392,
5.982402936250323,
5.419472778506895
],
[
8.155805824392687,
5.285393713393812,
1.9789987272625118
],
[
8.570333739797768,
5.775833012649573,
6.089600215774085
],
[
10.432510745018607,
6.3032009160810585,
3.8630373619794183
],
[
10.751106721388679,
6.210817649775323,
7.628414531724773
],
[
11.578636966785618,
6.948488366089389,
4.247803894267706
],
[
11.496566469106558,
7.058163854368844,
8.395820679319817
],
[
9.377548085388831,
5.47734144113918,
1.3009997905717448
],
[
9.887466506966145,
5.817925452656074,
5.2227201592196515
],
[
10.11750144685525,
6.3728840364914285,
2.262107744667353
],
[
10.949127622316736,
5.966415886016545,
6.266277811692916
],
[
8.392861017741462,
5.561343406941235,
7.506158807656003
],
[
11.09240499168114,
7.054423728083531,
1.3593430215000697
],
[
5.845287936139354,
9.37559688537047,
7.633052461547039
],
[
7.190466691560463,
11.332651156008465,
6.164930834884782
],
[
12.229719469979335,
8.221071263827172,
7.734254426576059
],
[
12.049788450466794,
9.294948023265105,
4.22153952987375
],
[
12.24237608634374,
9.409607456876008,
8.435655221511672
],
[
11.929342287654602,
8.000293573872574,
2.086394490750349
],
[
12.213890083451043,
8.137091796069068,
6.3816307498126585
],
[
11.739364227074233,
10.522164706319906,
3.503847014132229
],
[
11.725239580871206,
10.574010539308054,
7.7502172864474295
],
[
10.743100543677462,
11.39442743561642,
4.10517050425617
],
[
10.82482431180047,
11.430006548214582,
8.38767701182941
],
[
12.023385407767163,
9.376346298081618,
1.3559404441520906
],
[
12.191443878401682,
9.409657565520321,
5.616536355260043
],
[
11.649246752918476,
10.462941914447581,
2.0752547417179223
],
[
11.789935902346976,
10.574405232957382,
6.257093641286239
],
[
5.77859768737041,
9.323979155049459,
3.369943428007844
],
[
9.516109234938975,
11.742139389686626,
3.493954131969523
],
[
8.288897573481941,
11.668164871424883,
4.121409690677522
],
[
8.410441839852906,
11.753252004072966,
8.338632103873504
],
[
10.815274514274495,
11.365497810112915,
1.355421876418457
],
[
10.897648058503359,
11.475237441863014,
5.553055266850565
],
[
9.559412199702944,
11.882154115272984,
2.05530502805389
],
[
9.735044846127689,
11.83838384420069,
6.24766415689479
],
[
6.96519707510189,
11.459727572667216,
3.3747421345074584
],
[
7.2086259235288255,
11.33806451917917,
7.642042627994087
],
[
6.167566948501643,
10.53105536091796,
4.083789748476687
],
[
6.443115470845574,
10.439733506582053,
8.46315747149791
],
[
8.274803350146522,
11.763503629749538,
1.3003664995714725
],
[
8.487070441629147,
11.633676211602976,
5.518806721131082
],
[
7.1024293052879015,
11.304566688572047,
1.9830093265914244
],
[
9.618388998806878,
11.764426811872537,
7.744171902436001
],
[
11.856681190370361,
6.927851498646254,
5.667678034664845
]
] |
[
true,
true,
true
] |
C63
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_validation__1227",
"BB_training__10079",
"RR_validation__887",
"CA-9_validation__1024"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4495454197213883390252752
|
4495454197213883390252752733445756141347780121089743455251807066021924918903320412062906876238554328926980478935746254320387036166131078808125388100358223
| 2025-04-16T18:36:02
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -552.697237
|
[
[
-3.86181403,
-3.31572134,
-4.38275443
],
[
-0.77065813,
0.20540668,
-3.62824413
],
[
-0.38438396,
1.28150735,
-0.15149641
],
[
-1.52599405,
-2.1796073,
-4.64393269
],
[
1.34730777,
0.82432185,
4.70431473
],
[
-1.5185852,
-1.00271658,
1.62232236
],
[
-0.33759313,
0.28284923,
3.40701434
],
[
-3.78351162,
2.32010713,
-1.71994465
],
[
-4.790805,
3.76649297,
1.84767771
],
[
0.83697573,
-2.26346624,
0.99131056
],
[
0.28866076,
-2.55698335,
-1.82741466
],
[
1.73467395,
2.23633099,
-1.34617268
],
[
-1.25809146,
-1.20387108,
-0.05721326
],
[
-0.00664354,
1.51753977,
3.87783153
],
[
0.51736364,
-3.85048719,
0.48422647
],
[
0.67309931,
-2.7588348,
-2.30681576
],
[
1.13441205,
-1.49475359,
0.50161899
],
[
-0.52904103,
1.74584722,
0.72799926
],
[
3.37636319,
-1.99495404,
0.00498078
],
[
2.87403742,
-0.60880713,
-1.0645756
],
[
-0.64503137,
1.76666823,
1.96387132
],
[
2.54988226,
1.55147002,
-0.45268587
],
[
-3.79989504,
-2.80103582,
-0.53447748
],
[
-0.3832533,
0.31409587,
1.59714354
],
[
1.13103731,
-1.31342892,
1.71347044
],
[
-0.38585783,
1.09727309,
1.20807736
],
[
-3.09593449,
-0.03646596,
-0.86154078
],
[
0.46641132,
-3.24580065,
0.00943725
],
[
1.23263081,
1.92293844,
0.7327526
],
[
4.18085981,
-0.32731349,
-2.90180659
],
[
-1.01584834,
2.35198484,
-2.55792203
],
[
2.1197424,
0.36068748,
1.42421808
],
[
2.55661194,
1.79864291,
0.85853001
],
[
0.04135924,
1.27334175,
2.01420587
],
[
-0.73140906,
3.24056341,
3.10608216
],
[
-0.32374429,
3.04115396,
-0.86291151
],
[
1.55789027,
3.59905844,
3.59329785
],
[
1.70074534,
2.34986394,
-1.53342054
],
[
0.5894938,
1.1446363,
1.44157184
],
[
1.46542361,
-2.25436,
1.39296885
],
[
-0.42717824,
0.00713697,
2.15885229
],
[
-1.71139304,
1.61106804,
2.04752103
],
[
1.25346167,
-2.30178548,
-2.7670917
],
[
0.514427,
-0.77213562,
-2.55536731
],
[
-1.7447118,
-1.73134904,
-2.51185025
],
[
-0.03946351,
3.02340423,
-3.87579734
],
[
-1.2602534,
2.61761775,
-2.80971372
],
[
0.85543916,
-0.81617955,
-4.80647703
],
[
-1.91614436,
0.66915341,
3.5628861
],
[
0.46315814,
-0.65276769,
-2.87505364
],
[
-0.62806726,
-0.58313489,
1.38755077
],
[
0.71951949,
-3.41497447,
-0.70506726
],
[
3.1027222,
-0.71631148,
0.74075286
],
[
0.33153499,
1.48731347,
-1.37600494
],
[
-0.95687161,
-0.07673705,
2.07114268
],
[
-1.57732966,
0.92840449,
1.86972996
],
[
1.00401814,
0.25923259,
-0.53940385
],
[
-1.43792338,
-1.87153581,
0.13266613
],
[
0.41216946,
-0.00965095,
2.79951065
],
[
-1.9609588,
-2.18090453,
-4.52304427
],
[
1.20990232,
1.89954851,
-2.1281648
],
[
1.36785153,
0.70398396,
5.44855184
],
[
-0.80074986,
-4.86361889,
0.86232379
]
] |
[
[
5.923318560559513e-25,
1.7356299216668151e-25,
3.2451915737501875e-22
],
[
1.7357093266647496e-25,
-1.6272168938532885e-22,
3.080041063606986e-23
],
[
3.2450514284702547e-22,
3.0801064154048703e-23,
-1.9416265850470588e-22
]
] | null | null | null | null | null | null | 6.716856
| 3.382362
| null |
CO_4915500126680857154113759
|
4915500126680857154113759438423571558996576296042841216593456351677907405163386384186836647392265764110575954218425211146723760890424411332362368617293392
|
12988731608150107327834720627282772479810520376189194764624563858673788907256754861445257670088251312647043756257774559155944633674408607901478079567045590
|
[
[
15.89098734,
-0.14601401,
0.24820595
],
[
-0.12007832,
16.77137838,
0.09994077
],
[
0.13687204,
0.05678942,
8.46736428
]
] |
[
[
12.012720155123525,
8.38988751135862,
4.020973514461188
],
[
5.818032737917302,
8.174359341933636,
0.3421893374561761
],
[
6.2290381715552074,
10.517899137443134,
1.6958723636029802
],
[
6.301923676518169,
10.651084391609567,
6.06385267632275
],
[
5.669212649463018,
9.441318111182019,
2.3591380228079086
],
[
5.873392048593062,
9.430091988185245,
6.626111154622924
],
[
6.44544534008692,
7.109949995966991,
3.6907902811060476
],
[
6.494020238025473,
7.1090243127587085,
8.010197065499542
],
[
7.239254071012321,
6.074423769509854,
4.416094215763006
],
[
6.995171607901359,
6.084502770997458,
0.19980879694651568
],
[
5.784413886022249,
8.238311927669747,
1.7238450685545397
],
[
5.727170042040983,
8.132573283652528,
5.912018053158981
],
[
6.371494864502285,
7.104167326536258,
2.329260688768362
],
[
6.331046152734581,
6.999810468982824,
6.51092394762711
],
[
5.866954405634497,
8.244107471098864,
4.49781284081362
],
[
7.974350058995583,
5.2875811297002855,
3.708962938683583
],
[
9.29218655674775,
5.753856555925963,
0.3028058767748162
],
[
6.926811769909184,
5.990211334279966,
1.5979165226323302
],
[
7.127580181228153,
6.123419192023169,
5.820030609565183
],
[
7.934322030139516,
5.362946029259464,
2.3630091217566034
],
[
8.381382200287383,
5.553973519175602,
6.450864023411262
],
[
10.188156050717627,
6.340323147758608,
4.280414686582451
],
[
10.64458709169528,
6.348718536976651,
8.135216573732729
],
[
11.308336897923429,
7.27692291277782,
4.6468025550456815
],
[
11.145872892471138,
7.189751927527101,
0.49860349566370193
],
[
9.251194420916596,
5.627565404963674,
1.7372543044260316
],
[
9.766460969924925,
5.780012184018024,
5.778473438733692
],
[
10.122354991368573,
6.385924958403389,
2.7167492800579565
],
[
10.68614977696064,
6.286289892553537,
6.695940049339056
],
[
8.215304128922648,
5.563523743874051,
7.975306146320279
],
[
11.166685616466907,
7.080702593307082,
2.0097932457895045
],
[
5.782280989902843,
9.452574659796321,
8.030769620437466
],
[
7.079180740134458,
11.57864600222115,
6.691260678766021
],
[
11.736469185069911,
8.353915872307592,
8.255523139641877
],
[
11.871282967350783,
9.605399988327177,
4.644722976459898
],
[
11.561513049151475,
9.504607639394957,
0.5214446110784499
],
[
11.685796885996487,
8.281482941467221,
2.5508990718666524
],
[
11.697611369832897,
8.408718042493973,
6.869672668598428
],
[
11.407998912499597,
10.809234254004553,
3.944179676438035
],
[
11.31641891311487,
10.763230093975746,
8.209318852690604
],
[
10.650881494640537,
11.84637491396209,
4.620139492487509
],
[
10.471631053335047,
11.709960528239327,
0.3366089075658184
],
[
11.57731051372685,
9.630054118583447,
1.9470067395073238
],
[
11.742861403970796,
9.655736315345957,
6.156697647146885
],
[
11.41734147233323,
10.92682267399998,
2.572232155223012
],
[
11.314186288728587,
10.75417417724823,
6.852153308803874
],
[
5.8506936427588885,
9.443883807775125,
3.8736909981562535
],
[
9.428090390868526,
12.331912757701284,
3.9694605573233654
],
[
8.214732231288151,
12.125102578069376,
4.556710929641761
],
[
8.08619176003057,
12.093637517874301,
0.3614068159982114
],
[
10.517011729789367,
11.854331647005685,
1.7480566613306792
],
[
10.642345553381778,
11.927383187175238,
6.044702914986084
],
[
9.289887488515348,
12.301942603374155,
2.4739158480181684
],
[
9.418393065128312,
12.216985520671342,
6.698637974504378
],
[
7.120918928466767,
11.484607653684765,
3.8450316339836386
],
[
7.214776218176442,
11.488493595587391,
8.062278173314743
],
[
6.245275554302009,
10.62165031712824,
4.615591195082896
],
[
6.236125277100997,
10.564912966139019,
0.278633071694924
],
[
8.076463584519225,
12.071129892864613,
1.7275702925482357
],
[
8.186383581831725,
12.263773170367207,
6.058640661470986
],
[
7.037567550354656,
11.383847012888399,
2.47130323412272
],
[
9.413105159658175,
12.182411466855054,
8.033054178316755
],
[
11.396883645726138,
7.391832969073273,
6.045707936756197
]
] |
[
true,
true,
true
] |
C63
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_validation__2616",
"BB_training__4363",
"RR_validation__942",
"CA-9_training__39709"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4504502877969007242567210
|
4504502877969007242567210134260265179391313560583393082192877212620389311155566598068413170825738694743240192708120205303172778668062312794190849193798829
| 2025-04-16T18:07:18
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -455.563328
|
[
[
-1.03329716,
0.12986283,
0.59160345
],
[
-1.60779336,
-0.57268716,
0.15494912
],
[
-3.42875422,
1.74910652,
0.20457377
],
[
1.07168799,
0.94415884,
-0.08543742
],
[
-2.64037397,
-2.75802142,
0.70287975
],
[
0.09508267,
1.36132619,
0.05340305
],
[
-3.2292543,
0.88237996,
0.9409992
],
[
-1.65063506,
-2.09520665,
-0.5862261
],
[
1.92959347,
0.99158601,
-0.85026988
],
[
-1.34569765,
-2.08137128,
-0.66986842
],
[
4.12572647,
1.9773203,
1.57108216
],
[
-3.72901325,
-0.55864597,
1.1132409
],
[
-3.17639235,
2.51509231,
0.13708597
],
[
-0.70476059,
-0.02211766,
0.1622692
],
[
-1.00206684,
-3.12129686,
-1.70463699
],
[
2.82945327,
2.81096473,
0.89660323
],
[
-1.36856694,
-1.6417276,
0.10681958
],
[
0.38184576,
1.79066216,
0.88705107
],
[
-0.59524952,
-2.92879181,
0.68087631
],
[
2.17479313,
3.89958193,
-1.86640455
],
[
-1.70713799,
-0.82720516,
-2.09028528
],
[
-0.9468771,
-1.44457062,
0.97318168
],
[
1.69948536,
0.31157911,
-0.26103781
],
[
2.56369504,
-1.58521132,
-1.30983396
],
[
1.83960485,
2.2648601,
2.01483211
],
[
-0.5910929,
2.84642273,
-0.30319934
],
[
-3.00347332,
1.92374551,
0.62468357
],
[
0.41233039,
3.70608774,
-0.54946954
],
[
2.68383368,
-2.25069868,
-0.5473499
],
[
0.69563404,
-2.74093695,
0.98155812
],
[
-2.98421431,
2.3693631,
0.83482695
],
[
-3.00532098,
-0.95651814,
-0.30330514
],
[
3.05784156,
0.68868072,
1.19535892
],
[
1.93151474,
0.29691831,
-0.76992344
],
[
0.32099918,
0.06547581,
0.40519088
],
[
2.10288388,
-0.82665713,
0.66681369
],
[
-1.62057302,
-0.53374778,
-1.2737748
],
[
0.62825699,
3.0343243,
-0.33962455
],
[
-0.3511334,
0.8879342,
-1.10604459
],
[
0.29808319,
-3.01883509,
0.65016963
],
[
1.63027237,
-0.0218459,
0.0103607
],
[
-0.358652,
-1.02499162,
-0.14724817
],
[
-1.20461422,
4.07299804,
-0.61971543
],
[
5.01156482,
-1.43592887,
-1.36375303
],
[
1.4372296,
-0.25922893,
-0.29633238
],
[
-1.81035127,
-1.35581861,
0.93196698
],
[
2.0631004,
0.48547684,
4.12383855
],
[
0.67334061,
-1.74848215,
0.01418652
],
[
3.42021804,
-3.38287241,
-1.7676978
],
[
-1.98271854,
-2.81250015,
-2.818892
]
] |
[
[
-6.909254068186591e-24,
5.525996928189423e-26,
5.571829547709808e-27
],
[
5.52603155758598e-26,
-1.3169349058102724e-23,
-2.642446742864174e-27
],
[
5.571789723129551e-27,
-2.6424602605199346e-27,
3.358288849659819e-23
]
] | null | null | null | null | null | null | 5.388645
| 2.916691
| null |
CO_2505206312719780855791010
|
2505206312719780855791010554230982549782556910001315699888677765683117284314458108473143572491393020883308126424454678394485245564529739222923849004102828
|
10581835768439956602918795823543642320191363153958136288259608349590013780539026271060940410191792581928096875165186011404839025749489473637528056731602761
|
[
[
6.16985467,
-10.68650172,
0
],
[
6.16985467,
10.68650172,
0
],
[
0,
0,
14.9987994
]
] |
[
[
6.2106219847320245,
9.982800497528793,
7.122439074343632
],
[
3.7628567754738595,
4.284216829707725,
7.133613179896631
],
[
5.0145605504794535,
6.4214059272248205,
6.951760686535314
],
[
6.24093497431411,
8.55441489272912,
6.93849859811784
],
[
2.582230281553586,
-2.057135123887351,
6.903301365529842
],
[
3.728757963066264,
0.025533044829561646,
7.06823896286781
],
[
5.060780906165917,
2.1279038099026213,
6.953688482222196
],
[
6.248164501523682,
4.333908742110673,
7.006297971021648
],
[
7.402702628751513,
6.437410459660761,
6.8658880603304935
],
[
3.7081856315444424,
-4.247119600771899,
6.936949072151825
],
[
4.903045733394219,
-2.1912147069625556,
7.02135871546317
],
[
6.213615166328083,
0.027153011625296486,
7.060226904204317
],
[
7.543796778000022,
2.1272263925585904,
6.9033393124923235
],
[
8.673182443790305,
4.346490815505766,
6.75458781951486
],
[
4.9741920551532965,
-6.3522405370626025,
6.9205123378533475
],
[
6.144796669037449,
-4.370528284419614,
6.957254596767539
],
[
7.4381585623923225,
-2.158619594336349,
7.133632378359864
],
[
8.621028230374968,
-0.07101308630960723,
6.895491040718279
],
[
9.929973942655327,
2.2299812743320606,
6.779270293771482
],
[
6.201077096160442,
-8.618589259128028,
7.060579675966205
],
[
7.469026592100519,
-6.428845869722284,
7.123245709775364
],
[
8.663528657283797,
-4.246838866371715,
7.0143809740063015
],
[
2.4835741819831925,
2.0933106420498264,
7.084290677985689
],
[
1.2478972214683905,
-0.0035375526643717237,
7.243606425332549
],
[
9.864055091963953,
-0.7492604509289986,
6.930885657506382
],
[
8.69853184698892,
-2.874659558558487,
7.109398218217308
],
[
1.301696194741656,
1.360475451129485,
7.12956005433477
],
[
2.50592275296596,
3.4793877453499156,
7.180230198371802
],
[
3.7060008860057954,
5.752132338694763,
7.078651279399284
],
[
5.001477126857532,
7.8932370773070835,
6.9106783750267375
],
[
7.529344510421014,
7.843797152614693,
6.831632902332809
],
[
2.548537692377463,
-0.6765823007863994,
7.116732481135913
],
[
3.711149568029364,
1.4267326167136227,
6.935702821909679
],
[
4.98184168776735,
3.569617405917443,
7.090145309343486
],
[
6.198677146090905,
5.725723107589179,
6.910390998030234
],
[
8.615366710031228,
5.7562485654272715,
6.794686809734772
],
[
9.952040427882583,
-2.1350368360706877,
7.095374490766302
],
[
3.7156644208826832,
-2.889121815066197,
6.968425252596678
],
[
6.286890396441043,
1.4284125347840062,
7.04178183066618
],
[
7.461277501429186,
3.6463962873650573,
6.826431018724902
],
[
9.878599722267372,
3.627826246461198,
6.794958437991905
],
[
4.917943402781854,
-4.968574415415562,
6.955647025447848
],
[
6.202527752390453,
-2.9728802645171792,
7.086579644762123
],
[
7.326150650521862,
-0.7283258077895525,
7.127875089210174
],
[
8.703610686257624,
1.4069522226249536,
6.841802538289992
],
[
11.155635254687226,
1.4731122479084569,
6.958542393684024
],
[
6.177563780013072,
-7.145799102381414,
6.764130505657121
],
[
7.420435593154201,
-4.990960712948652,
7.03737968304228
],
[
4.9041856140445015,
-0.6574391427952948,
7.17898709787753
],
[
11.15183376043085,
0.06916325286187508,
7.192178091985848
]
] |
[
true,
true,
true
] |
C50
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 50
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__16118",
"BB_validation__2669",
"RR_validation__2052",
"CA-9_validation__7318"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1050996329450648049022676
|
10509963294506480490226764205332006138113309430555844604492249981866821968635905378592830788089965707683063024040324745754873165249356998172791961462551669
| 2025-04-16T15:44:09
|
DS_mr2qaiqh2sx2_0
| 1
|
VASP
|
DFT-PBE
| -604.95596
|
[
[
1.89827003,
1.52185012,
-1.08342366
],
[
-1.23241785,
-0.71623974,
-0.37620485
],
[
-1.43446999,
-1.75525543,
-0.49568384
],
[
0.05322239,
-0.68101259,
1.10567021
],
[
1.46037449,
1.55534103,
-0.18680978
],
[
-2.53698911,
-1.10644445,
-0.69559938
],
[
0.04826145,
0.41379947,
0.68318555
],
[
-0.87482643,
3.92521066,
0.05927452
],
[
-0.06190259,
-1.04290042,
1.0377713
],
[
1.01580982,
-0.26896638,
0.20452466
],
[
-1.36428783,
-1.00514435,
0.79524167
],
[
0.49960242,
-0.65806166,
1.11934429
],
[
-5.04289379,
-0.27948048,
1.69438853
],
[
3.22267416,
3.50005699,
-0.20829393
],
[
0.69876177,
-0.23941742,
0.8430759
],
[
2.76127239,
-0.36691793,
-0.87453974
],
[
-1.73967715,
1.44380596,
0.01571732
],
[
1.21563543,
0.00446409,
-0.26138433
],
[
3.01630104,
-0.8107413,
-0.33128698
],
[
3.30256259,
-1.87819477,
-0.34809068
],
[
-1.82591089,
1.78667517,
1.13488923
],
[
-3.79918442,
2.08724581,
-0.4960654
],
[
-0.73556997,
-0.32350235,
-1.2278512
],
[
-2.74335157,
1.05890478,
0.00974136
],
[
-1.98748982,
-0.07643461,
0.65079585
],
[
1.28459126,
-2.64462803,
-0.73095154
],
[
-3.20492024,
6.30560236,
0.0613831
],
[
3.30562235,
-0.68752586,
0.33185505
],
[
-0.90664708,
-0.0584596,
1.16083366
],
[
-1.40725052,
1.49528326,
-0.15811365
],
[
-1.74695598,
-1.6718667,
-0.71724886
],
[
-0.88164779,
1.50372834,
-0.11754903
],
[
-0.89124448,
0.91732161,
-0.32513584
],
[
-0.40771363,
0.53521353,
-1.33598531
],
[
0.73315878,
-2.01377641,
-0.73018781
],
[
1.01567398,
-2.49086577,
0.22694248
],
[
0.00724148,
-0.35837268,
-1.12078248
],
[
-0.61162573,
-0.44867129,
1.15354633
],
[
-0.99684318,
-0.55184521,
0.94970905
],
[
1.56026316,
-0.19665361,
0.03747803
],
[
-0.29767494,
-1.44397881,
0.7391664
],
[
7.16149802,
4.38196332,
1.63671678
],
[
-4.30764237,
-3.76358367,
0.32330987
],
[
-0.39628014,
0.27145118,
-0.53221901
],
[
0.34896571,
1.82139686,
-0.97419373
],
[
-2.55501453,
-3.36774678,
-0.70408991
],
[
2.85019471,
-1.3342074,
0.41339888
],
[
-0.70242116,
1.80843901,
0.0094124
],
[
2.74094534,
-2.88948891,
0.11626028
],
[
-0.19619955,
0.576502,
0.53123531
],
[
-4.29936519,
-3.78373056,
0.14207441
],
[
2.90253596,
3.87093758,
-0.26129529
],
[
-2.38134228,
-0.69893865,
-2.67232096
],
[
-1.91329526,
0.02376047,
1.63975555
],
[
3.30738554,
-1.10434575,
0.1504029
],
[
0.81921852,
0.78014624,
-0.1629229
],
[
0.08332892,
0.27527797,
0.30259076
],
[
-1.35400342,
-0.16442836,
-0.97322526
],
[
-1.13723791,
-4.52240726,
-0.63756656
],
[
-1.16651198,
-0.69407399,
-1.62390242
],
[
1.67671764,
0.52949975,
0.60236921
],
[
1.08167504,
-0.21413039,
-0.33055812
],
[
-4.2010174,
1.78808109,
0.95161863
],
[
1.40219068,
1.53520921,
1.68852953
],
[
3.279782,
2.28401996,
-1.06522932
],
[
2.00069014,
0.62757632,
-1.08332751
],
[
2.74595892,
1.69708291,
-0.26761239
],
[
0.88815046,
1.10880079,
0.83289223
],
[
-2.00757922,
-1.69595304,
-1.04756335
],
[
1.10231789,
-3.06616181,
0.63275314
],
[
1.85855339,
-0.36001684,
0.16933999
]
] |
[
[
7.862308812291469e-22,
1.0125598429756405e-25,
-3.190148834509542e-29
],
[
1.0115950850011732e-25,
2.6063337075079305e-22,
2.514854931640244e-25
],
[
-3.192405044653762e-29,
2.5149257287047936e-25,
2.1251201103781832e-23
]
] | null | null | null | null | null | null | 8.5538
| 2.666656
| null |
CO_1323570165094309208358200
|
13235701650943092083582003917344643978658741988063757774102634549356213119203982211047139322519469761504327984570903452152068490761832387899980531311464162
|
5223132284206901088844328313326427122648586616793647094671838281716667638289986035058101829747803815199482339339332883294302822098813205759700848100747201
|
[
[
14.38210956,
-0.12806844,
-1.7e-7
],
[
-0.12652036,
14.68266368,
-3.6e-7
],
[
-2.1e-7,
-3.7e-7,
15.12901014
]
] |
[
[
0.8067429791788988,
0.7538976308607673,
7.833601567992455
],
[
13.70359646846723,
4.181733492293819,
7.578119852146331
],
[
8.80738362340895,
13.96817625243183,
7.699074895876501
],
[
8.294576040009863,
9.02350827506136,
7.728836056097219
],
[
8.874429102476931,
4.002236370289586,
7.72839576726695
],
[
3.948023754966904,
14.053153406958575,
7.688126995390692
],
[
4.202790490321135,
9.043207319250316,
7.695073298106184
],
[
13.66475243176271,
8.84703734675701,
8.280593416235567
],
[
4.165676109970967,
4.317065815534794,
7.45020221614086
],
[
12.562478435511238,
8.04987460210388,
8.177420861904563
],
[
12.781398852132853,
3.175387905133137,
7.4509731148795435
],
[
7.78142131049898,
13.0385492735123,
7.381209889373829
],
[
8.070206060754744,
3.065786293790399,
7.2972569848325435
],
[
2.970899015187316,
13.001015142802558,
7.684583213725817
],
[
3.1893044554000145,
8.123822504504586,
7.839720739863389
],
[
12.52580605844082,
12.888381157784641,
8.241996502351132
],
[
3.2525631544767504,
3.290605639831465,
7.361023999557817
],
[
13.506902960591114,
13.876218269602921,
8.067720405840237
],
[
4.084787877690709,
5.760804422394744,
7.679140717189062
],
[
10.277702223679956,
4.001167132201986,
7.67412950392741
],
[
5.370968930961901,
14.010479757716313,
7.437117487244401
],
[
5.7549777813071845,
9.118457115099371,
7.634026813910288
],
[
5.661535678568107,
4.297160221638386,
7.554916280694685
],
[
0.6696765157991408,
13.956545015840533,
7.941096795148397
],
[
0.7899360583232182,
9.132923366840142,
8.061905689400277
],
[
4.012230644624705,
0.8613960659738832,
7.661497689653016
],
[
0.7716758156804302,
4.1705903596997596,
7.543780937349253
],
[
13.592724521554363,
5.627629345425057,
7.715597586892151
],
[
13.769030012361688,
0.6762352602622335,
7.824727039077361
],
[
8.59510003862809,
10.432427630781904,
7.716167892437378
],
[
8.953102586595074,
5.523346416833399,
7.799973042609954
],
[
9.005494828229482,
0.7081561322648448,
7.7125627325254165
],
[
4.065411867386373,
10.521167608831401,
7.648840672572417
],
[
13.591732455515466,
10.395786938458592,
8.375547434032253
],
[
9.886268154416213,
8.921412130314641,
8.113841207552042
],
[
12.55403147443431,
11.399298046375462,
8.364451805780066
],
[
12.867439861713859,
1.7325089582797366,
7.760610581530881
],
[
6.348497446260211,
11.569571832077667,
7.185587908142508
],
[
6.749946234433366,
6.809282245993143,
7.551410965376819
],
[
6.436870356215964,
1.76395116422894,
7.418584889819699
],
[
1.6176403888451254,
11.530843808282457,
7.77116674253892
],
[
1.563748901762781,
6.70272398441737,
7.822493239288676
],
[
1.7716466099461345,
1.865564871446918,
7.568984097477521
],
[
11.431779744240242,
1.6550351093937896,
7.73811557812614
],
[
9.997298619503493,
10.35171605895798,
8.166735367539266
],
[
10.491394089390397,
0.7218482228141077,
7.919286114012169
],
[
5.439167710621953,
10.58595113137875,
7.416130456587319
],
[
5.679983907820622,
5.761966545185061,
7.62503618060232
],
[
5.40256907735243,
0.8928685340160402,
7.488494112805981
],
[
0.664678880014819,
10.559082613254533,
8.039128325866592
],
[
0.7438151123578484,
5.755517605322071,
7.627781096499797
],
[
10.33668248779183,
5.400815271480337,
7.786824708836896
],
[
12.683333418827115,
6.602773614593068,
8.085721998850852
],
[
11.25742241763615,
6.517262466615094,
7.7918220848914235
],
[
1.6957886274047334,
3.2783386438422943,
7.409962886733211
],
[
7.76338342167334,
11.529227076029459,
7.386761970895392
],
[
8.04525432528376,
6.406162102409065,
7.467449946004116
],
[
8.009746984277033,
1.6464460499822036,
7.490294566358703
],
[
3.1231870340782666,
11.61185403212374,
7.725777876517008
],
[
3.1291782065450175,
6.691058466528952,
7.909444483286753
],
[
3.1269150732028623,
1.8429664231705716,
7.449094694733074
],
[
11.023378282202764,
11.32885732582361,
8.22458155526676
],
[
11.15687336089766,
12.799010251740626,
7.9855815849345255
],
[
11.270625867628254,
3.046078801943993,
7.404057168067649
],
[
6.240201849614381,
12.97993729885268,
7.3449644320395
],
[
6.843220421333603,
8.294982981526365,
7.743774627411227
],
[
6.490239857448066,
3.179272186448605,
7.387066284923612
],
[
1.5325046484593183,
12.942882578964808,
7.718301408663846
],
[
1.780339654947018,
8.219865313294536,
7.9989252949363445
],
[
10.997072310126706,
8.057748849749553,
7.982214137232887
],
[
10.228717552935247,
13.869459601399042,
7.897867502502878
]
] |
[
true,
true,
true
] |
C71
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 71
| 1
| 3
|
[
1,
1,
1
] |
[
"BR_training__895",
"BB_validation__710",
"RR_validation__3971",
"CA-9_validation__6667"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.