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_7681399832800633943734918 | 7681399832800633943734918193240686448832610394731284203793182788413915057824329354533910877568535873131694903285458323756171123621909419199356208019512940 | 2025-04-17T18:37:27 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,932.146351 | [
[
-0.7843251910008561,
-0.6861179666398199,
-0.8877193632347588
],
[
0.4207634425264893,
1.2412093208385095,
-0.8692117758087369
],
[
0.36292437146550205,
0.4732065348520817,
-0.975857367830499
],
[
-1.2911198744237562,
-0.4026970567734048,
-0.274103481296... | [
[
7.160579072312892,
-5.4381727376992055,
-6.970792095733839
],
[
-5.4381727376992055,
-5.352231465286049,
-2.081688598452023
],
[
-6.970792095733838,
-2.081688598452023,
3.869744516159092
]
] | true | null | null | null | null | null | 4.316338 | 1.407422 | null | CO_5131927903404108086280945 | 5131927903404108086280945783507960817494958378607933869681676722389192142512297854810403031094166745680981673179515579797802821771112938217938018651208354 | 4161394872422857551448687741244065741371457186718247033546917967615759051710955216313900283752104821665546920628535196039463932320826998791760715064435165 | [
[
10.914011036500002,
0,
0
],
[
0,
10.914011036500002,
0
],
[
0,
0,
10.914011036500002
]
] | [
[
-0.6198939988511271,
1.1724267215849762,
-5.18294378711245
],
[
4.036699778004037,
0.7943762932916526,
0.3827434530390186
],
[
4.290199512348822,
3.689339548745351,
3.6135526561078954
],
[
-1.3692499966172171,
3.2850518379202813,
1.9195344330775475
],
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_124"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/3065/MD_1120307447914397925303065.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.148, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.187, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.135, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.216, 0.1, 0.1, 0.158, 0.1, 0.1, 0.1, 0.2, 0.111, 0.1, 0.134, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1314073648382105691670163 | 13140736483821056916701634082006824343844116913769044262806971314167434744966116571577135665170535731949368901081640465625087974471011294460843446073227532 | 2025-04-16T19:02:16 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -10,629.97936 | [
[
0.40816579778935974,
-0.10287378051710487,
0.39300193283219037
],
[
-0.5976436614682044,
0.3042864579815449,
0.14794988476887697
],
[
0.1486032026307266,
0.08745126236472862,
-0.350993671448419
],
[
-0.4152972726158545,
1.3809643216204788,
-0.65556089413... | [
[
32.95594426668289,
0.0813838656606245,
-1.0308622983679103
],
[
0.0813838656606245,
10.31314430954914,
-0.4476112611334348
],
[
-1.0308622983679105,
-0.4476112611334348,
6.474538645889683
]
] | true | null | null | null | null | null | 2.817668 | 1.042218 | null | CO_1095644494039666378989519 | 10956444940396663789895197406581520217506792362909796983849847516760078595924255252618946087422439109041427972959361765120944060932323789524235725324947507 | 6637167783625522169559889524365104344289817744675750965899848212311244104119708285829440374755162756554231154481197965314016818519275510911994719146520925 | [
[
11.5187545121,
0,
0
],
[
0,
15.35833550988183,
0
],
[
0,
0,
27.835358247352453
]
] | [
[
2.7351973714252176,
15.347173836759605,
8.033119499215076
],
[
5.151601692973555,
15.328083804906699,
8.106743922430066
],
[
9.737621020648488,
15.352072763053599,
7.961303520458487
],
[
1.6444058753928839,
3.7836954565154732,
8.069471536579812
],
[
... | [
true,
true,
true
] | H24Si96 | HSi4 | A4B | [
"H",
"Si"
] | [
0.2,
0.8
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 120 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_diamond100_378"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/7106/MD_2661799855784683545947106.json | null | {"energy-sigma": 0.06, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.107, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1314477643027295955520843 | 13144776430272959555208434250683637559930421258458083252967744995774715172913441938338061580187728611112426110474293950238293190021444809884451922072078899 | 2025-04-16T21:27:46 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,954.854574 | [
[
-1.4273714870964913,
-0.5787190407592544,
-0.5348701250767891
],
[
-0.6330889194117658,
-1.0353038939376429,
0.8751988516572338
],
[
1.520623163063474,
-0.06030347551034909,
-0.8718834113469028
],
[
0.39834494679799015,
0.29640756283848313,
-1.1129517888... | [
[
-5.427161731533897,
-0.2641260634118467,
-0.42260170145895476
],
[
-0.2641260634118467,
10.519763782746125,
-4.5492570064792845
],
[
-0.42260170145895476,
-4.5492570064792845,
-2.28028834745561
]
] | true | null | null | null | null | null | 3.700911 | 1.706816 | null | CO_3087853474096154986595773 | 3087853474096154986595773259542904964808710310471032758461606197526922953219827827273396289901506786535547428213124546543882945377013340209274940999209138 | 7229336565328687548561851542309288433851407903583959066934905929490642116264062363262710006965954610171530804368460237116545243546025388081467360365615973 | [
[
11.105996452100001,
0,
0
],
[
0,
11.105996452100001,
0
],
[
0,
0,
11.105996452100001
]
] | [
[
-0.37263061416014964,
-3.3246688859077524,
-4.570329664571386
],
[
0.033923266162939454,
4.85662670471149,
1.5408503901629351
],
[
-0.9790169098451644,
-5.504861505627663,
-3.6570147191371993
],
[
5.053161749726788,
3.912300485384106,
0.48143272960243777... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorphous_267"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/5048/MD_1276196670597043637845048.json | null | {"energy-sigma": 0.108, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.172, 0.1, 0.1, 0.1, 0.145, 0.116, 0.147, 0.1, 0.1, 0.1, 0.1, 0.172, 0.1, 0.1, 0.1, 0.1, 0.171, 0.1, 0.1, 0.1, 0.147, 0.1, 0.1, 0.157, 0.104, 0.1, 0.1, 0.1, 0.1, 0.115, 0.158, 0.1, 0.1, 0.108, 0.1, 0.1, 0.1, 0.1, 0.104, 0.1, 0.1, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_7673122456831852597064366 | 7673122456831852597064366572570711087215978597692193527564213610394093100412420669533035095968381675452093827093978822215305910536040528369986387220916386 | 2025-04-16T20:16:51 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,953.609672 | [
[
1.7212909913166672,
2.017973148203342,
-1.861307987730759
],
[
0.023632828771205098,
-0.9045917276771666,
-1.4055011510222477
],
[
-1.2201853926356587,
-1.3939972544883092,
0.4381731679808079
],
[
-1.0103364043947487,
-0.4581617120712352,
-0.197831384864... | [
[
10.928530309454935,
2.0501213493395722,
-7.624439030488642
],
[
2.050121349339572,
6.984247762504689,
6.532717968386342
],
[
-7.624439030488641,
6.532717968386342,
2.131874654681334
]
] | true | null | null | null | null | null | 5.191708 | 1.842357 | null | CO_6053806994028372337522894 | 6053806994028372337522894544708182986008008692165144810614820667139789491327474184126776607051474084133493340528125062009756856290453238402848749007490227 | 3317256358299097263193736360006503580387795172407000485856911609744887676716199862232612141190655950931439579326959849236501956317524771211299027421364229 | [
[
11.105996452100001,
0,
0
],
[
0,
11.105996452100001,
0
],
[
0,
0,
11.105996452100001
]
] | [
[
-0.4384047675480667,
-3.2801160705405077,
-4.535959937351072
],
[
-0.201838158321175,
4.689642495055941,
1.599869876508685
],
[
-1.001866386945715,
-5.252698745583088,
-3.776891734241522
],
[
5.11325407532981,
4.4256862773788805,
0.8299411194686263
],
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorphous_265"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/6236/MD_6767028014993985294776236.json | null | {"energy-sigma": 0.108, "force-atom-sigma": [0.162, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.141, 0.1, 0.1, 0.1, 0.1, 0.1, 0.108, 0.1, 0.1, 0.1, 0.129, 0.18, 0.1, 0.156, 0.144, 0.1, 0.1, 0.1, 0.1, 0.124, 0.1, 0.216, 0.152, 0.1, 0.102, 0.1, 0.118, 0.1, 0.198, 0.119, 0.1, 0.1, 0.104, 0.111, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1323089520086231462344253 | 13230895200862314623442531908217466043863877391377554398352719927766959523867255737477206724146683140108180298457856379113801158974829583967059390438973154 | 2025-04-17T18:48:22 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -46,805.768586 | [
[
0.9613902724150897,
-0.20561746310501022,
1.102713133221285
],
[
0.9279281080049586,
0.21179634341039008,
-0.03886945600893463
],
[
-0.49982544534210666,
-0.2904603391224486,
-1.0247780458674887
],
[
0.7084752700616996,
0.03957368175612319,
0.08413273672... | [
[
-0.5435942506023452,
20.99110106172133,
-12.452489833029109
],
[
20.99110106172133,
13.012810060573065,
11.74999880148146
],
[
-12.452489833029107,
11.74999880148146,
-26.70302218728136
]
] | true | null | null | null | null | null | 5.880404 | 0.742178 | null | CO_1087548989792036394961710 | 10875489897920363949617107339945385001304036502371111857141269024532873789193662244883673983613473861830844304542649799520004523783695617515384797872203779 | 8978948579556953478859548373564241366237654549422082546994297970532394128165977397275292532952799364974519038646863916833324411206462773034549555246381910 | [
[
16.2899730972,
0,
0
],
[
0,
16.2899730972,
0
],
[
0,
0,
34.32426022367508
]
] | [
[
15.795995953000508,
0.5087407468174852,
0.06820937535259584
],
[
16.289940517253807,
2.7149032063524494,
2.714945560282502
],
[
2.714952076271741,
16.289940517253807,
2.714815240497724
],
[
3.0214153401493644,
2.612308955786284,
34.17601332350401
],
... | [
true,
true,
true
] | H39Si432 | H13Si144 | A144B13 | [
"H",
"Si"
] | [
0.08280254777070063,
0.9171974522292994
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 471 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_interface_284"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/6311/MD_1698088192701690028696311.json | null | {"energy-sigma": 1.413, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.129, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.104, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_7785492346649389880950978 | 7785492346649389880950978718800924959927139115342061284625210017546517304536472819948665709650507300770926937699744306648625576831983626761792902782973547 | 2025-04-16T16:03:51 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,932.23246 | [
[
-1.5881799837924928,
-0.17628475094956886,
-1.590887614805141
],
[
0.004278576363258418,
-0.05045588502364993,
1.3045592990427022
],
[
2.167658786173851,
0.5919370932101358,
-0.017101192815900917
],
[
-0.5373491848264759,
0.11239509773867722,
-0.18242840... | [
[
5.417881048379432,
-0.52519666474707,
-4.36868134766881
],
[
-0.5251966647470699,
6.6294142636482425,
0.8068930576568619
],
[
-4.36868134766881,
0.8068930576568619,
-1.3535750405072213
]
] | true | null | null | null | null | null | 3.110121 | 1.367519 | null | CO_1129703284264710015646829 | 11297032842647100156468298715895585744230818018653215269714440215854406350510692925578944048446115683707300392109672849749670713673741267918026169840951170 | 8570079147847500664047575138804466358549004436849253730626481221034233983189124315139798346633060083143469909703446479829166590967074277921112825663783638 | [
[
10.914011036500002,
0,
0
],
[
0,
10.914011036500002,
0
],
[
0,
0,
10.914011036500002
]
] | [
[
-0.7958169427484706,
0.8320732874117236,
-5.182027010185383
],
[
4.01598498505676,
0.8837402156585147,
0.10307192022870601
],
[
4.237855915417768,
3.4849637780758522,
3.5507752646259467
],
[
-1.4930148817711273,
3.5223879219200107,
1.9048878302665642
]... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_299"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/4929/MD_2022859889299592643354929.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.113, 0.1, 0.112, 0.1, 0.152, 0.122, 0.1, 0.124, 0.1, 0.1, 0.1, 0.113, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.13, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.118, 0.117, 0.15, 0.1, 0.1, 0.107, 0.156, 0.1, 0.1, 0.1, 0.1... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_7765868619867241730246515 | 776586861986724173024651522671616038300218633419425866392904535192028306820856522868698579587101222825362898698426485610937238455086222965722840368216911 | 2025-04-16T15:09:30 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,934.57215 | [
[
-0.276159851331785,
0.010997388785869379,
-0.3209333364873757
],
[
-0.4008368620742776,
0.10077627279692805,
-0.0034632788662394623
],
[
-0.944151782575093,
-0.8304505633337805,
-0.5899403728185086
],
[
0.7076442888222277,
1.0578242054368197,
-0.37655611... | [
[
-4.3675009612295215,
-6.271344643427141,
-2.0196260252528973
],
[
-6.271344643427141,
-16.111650170723173,
-7.232218727545687
],
[
-2.0196260252528973,
-7.232218727545687,
-14.154093030407124
]
] | true | null | null | null | null | null | 4.617584 | 1.2908 | null | CO_3871960820754983033476156 | 3871960820754983033476156161384199789870008258531161897120373454433207109162155764236920352457272123022956951370752184187108988373188196716205899785955584 | 7346118373827985152709052840506557881874690650163837810761755615365373179219340232888338408164586861313454070854893263029825173403015855962570363524697834 | [
[
10.914011036500002,
0,
0
],
[
0,
10.914011036500002,
0
],
[
0,
0,
10.914011036500002
]
] | [
[
8.291603378660817,
4.589636319146236,
7.7376081784480775
],
[
4.167013069779847,
1.336049575044184,
1.6476227621141861
],
[
8.03274486489711,
0.2841179009065827,
7.931462842478391
],
[
1.3331464481084752,
3.698048929552478,
6.582043603914494
],
[
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_354"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/8983/MD_4182961047317127461058983.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.13, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.128, 0.1, 0.139, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.231, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.205, 0.1, 0.1, 0.102, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_7768920150448078574789490 | 7768920150448078574789490291029521003693082018766297501730240098363818872364042320163704388299814294756157318679319460914669940539336184454877124664680286 | 2025-04-16T15:40:09 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,395.636588 | [
[
-0.3583133511843485,
0.18601638458632933,
-0.47328546778541025
],
[
-0.8566035895397948,
0.868258409956026,
-0.5524832249619315
],
[
-0.6362392947605432,
-0.3898163333405269,
0.6403972862842868
],
[
-1.082657483282002,
0.3729563102036559,
-1.381389839550... | [
[
39.085308412378474,
5.682272053752481,
8.2427272648961
],
[
5.682272053752481,
31.686642881124357,
4.446468749951302
],
[
8.242727264896102,
4.446468749951302,
38.18470665830114
]
] | true | null | null | null | null | null | 2.908958 | 1.25764 | null | CO_2689606706340966730206082 | 2689606706340966730206082697225528305186123628108915176241389202024919602985283160169518743637470558146159586496186734259762043567963003369373216279367358 | 7253238350790738553579563073176544892958750871644475908162606720220505851475154470912878097647607543921379640553450673383100913696378978515309272036478550 | [
[
16.340456583,
0,
0
],
[
0.08532986427642601,
16.528061365029426,
0
],
[
0.14668827874559104,
-0.063629737934202,
16.286336990797107
]
] | [
[
7.9089656333313885,
3.432526965240388,
14.752285122511116
],
[
7.270823416441147,
14.420833667135886,
14.146872840156623
],
[
12.227999951249668,
2.8802554817394705,
13.001666646947994
],
[
10.29597789693037,
3.087053764071285,
3.3738140706920103
],
... | [
true,
true,
true
] | H20Si216 | H5Si54 | A54B5 | [
"H",
"Si"
] | [
0.0847457627118644,
0.9152542372881356
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 236 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_217"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/7619/MD_3049410835536579676687619.json | null | {"energy-sigma": 0.354, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.115, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.115, 0.1, 0.1, 0.128, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.145, 0.1, 0.1, 0.1, 0.1, 0.1, 0.103, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_7759483062378017285563956 | 7759483062378017285563956192485568770836439986304325560543779455082627700297478655621554668557163778595784125968686602788996149840822781192460188494556009 | 2025-04-16T21:51:00 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -47,025.723728 | [
[
-0.034063803055045846,
-0.06016386449146505,
0.04250705581588013
],
[
0.056493097425889635,
0.26447623453596814,
0.06839757216870726
],
[
0.11273114120402059,
-0.02944044146835558,
-0.001963553132997088
],
[
0.007363645636904099,
0.4747227156593729,
0.06... | [
[
25.587162965685128,
18.707003345864003,
6.04315723298157
],
[
18.707003345864006,
30.8770180505111,
-39.171711704091074
],
[
6.043157232981571,
-39.171711704091074,
19.016694228994638
]
] | true | null | null | null | null | null | 0.7757 | 0.184617 | null | CO_1647996451961546702794763 | 1647996451961546702794763944751926156611503666832046755465752603277456023614741523031449385278277920120560962298699779902087219363431869016569879727129677 | 11335031668779457023543467229174392959353730400713620326127833154470103681726572787292167585010527925605373560252216943546650646453961175710740742307483168 | [
[
16.2899730972,
0,
0
],
[
0,
16.2899730972,
0
],
[
0,
0,
34.35330524570738
]
] | [
[
15.85625256348705,
0.6000085790891676,
34.314554657703766
],
[
0.14716524595741454,
2.6807268427945234,
2.849507254054613
],
[
2.7499266485114293,
16.28277292909104,
2.6375991390196867
],
[
2.7911565704204424,
2.790162882061513,
0.028243555355925362
],... | [
true,
true,
true
] | H51Si432 | H17Si144 | A144B17 | [
"H",
"Si"
] | [
0.10559006211180125,
0.8944099378881988
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 483 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_interface_332"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/2243/MD_2977439189715456658082243.json | null | {"energy-sigma": 1.449, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1326153389914082174101834 | 13261533899140821741018343995292113931038070924901746012019127904894646803458074928460119055306778054332688301406706677633429703729621760475137980454236167 | 2025-04-16T18:12:40 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,423.660336 | [
[
0.09735541716847104,
0.08100190177966918,
-0.1394199857587537
],
[
0.20285969553861938,
-0.9302017364395656,
-0.9074801073938209
],
[
-0.13085280572148827,
-0.4909623310824922,
0.3646349278349966
],
[
0.2302208841345712,
-0.6850198475575847,
0.0814387325... | [
[
39.932572224159976,
-3.7426682064344265,
5.7150462677087255
],
[
-3.742668206434427,
51.031240577150186,
-9.90634964791661
],
[
5.7150462677087255,
-9.90634964791661,
57.328300043267724
]
] | true | null | null | null | null | null | 8.402435 | 0.647009 | null | CO_1204345683708269575113644 | 12043456837082695751136447373814237737840357838454658273064810098863367727887757149315418935789159170771981079243280415648173233086434099839553614232397720 | 12907949129663663938002102116933283905826218686345625463498348960829635743887822859839890287394866793534234740398112524016668770493508908138435438393611651 | [
[
16.4989343623671,
0.12808993757081058,
0.1439959919078274
],
[
0.12785893678168378,
16.377856948751923,
0.0376036284585698
],
[
0.1445074936551796,
0.0376531286276684,
16.292947658691457
]
] | [
[
8.16073152805176,
4.033866130177474,
14.697080357014597
],
[
7.5893906762819014,
15.014957242920712,
14.148918784427972
],
[
12.2438618765218,
3.363813691196822,
12.736177358331382
],
[
10.765503026268105,
3.8096369641833627,
3.087431147040425
],
[
... | [
true,
true,
true
] | H22Si216 | H11Si108 | A108B11 | [
"H",
"Si"
] | [
0.09243697478991597,
0.907563025210084
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 238 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_4"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/2432/MD_1318308669133225506552432.json | null | {"energy-sigma": 0.357, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.42, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.228, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_7790887082815185519199917 | 7790887082815185519199917739118516159644901161129985281217581774179529230170824193542689022403994140721396414740077654436213699872516467719359006358803593 | 2025-04-16T21:26:02 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -13,882.094641 | [
[
1.8134923707603696,
-0.644185552862993,
-0.8198311270299729
],
[
0.1732804143829758,
-0.5727893005593969,
1.2109039595404563
],
[
0.4888684229097636,
0.11713210218051805,
0.20647646939247172
],
[
-0.819658862973523,
0.5875965532086618,
-0.579774479493175... | [
[
-28.159323193553494,
8.749782769861087,
-15.613983693861393
],
[
8.749782769861087,
-47.01270234835035,
-5.659184841393287
],
[
-15.613983693861394,
-5.659184841393287,
-41.68526282524564
]
] | true | null | null | null | null | null | 4.326192 | 1.261926 | null | CO_1102235099678321670930951 | 11022350996783216709309519142548197413528094599325923186063642949318185986753420402831998236961241835920292960025483786402217287762229019681054713526479142 | 9069701946127232771660895831920414149979325807159478313142202221342712312266656301699988445774704598677815947852062493311057435840272340252284825243629479 | [
[
13.849990867899999,
0,
0
],
[
0,
13.849990867899999,
0
],
[
0,
0,
13.849990867899999
]
] | [
[
1.8615634225635709,
11.924551287453674,
9.615882459692555
],
[
5.072697655277053,
9.538225560896239,
11.09957658140721
],
[
3.515099982291284,
7.102289167049987,
13.56915460307159
],
[
13.746157486363353,
5.643220329098458,
11.28555425878137
],
[
... | [
true,
true,
true
] | H17Si128 | H17Si128 | A128B17 | [
"H",
"Si"
] | [
0.11724137931034483,
0.8827586206896552
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 145 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_192"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/6685/MD_1616475798283157716246685.json | null | {"energy-sigma": 0.435, "force-atom-sigma": [0.105, 0.1, 0.1, 0.1, 0.107, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.193, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.128, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.11, 0.1, 0.1, 0.1, 0.131, 0.1, 0.1, 0.1, 0.1, 0.1, 0.141, 0.1, 0.1, 0.1, 0.1, 0.1, 0.112, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.216, 0.1... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_7816876063969338490500122 | 7816876063969338490500122935521317468990283082565454640916791471288219246913982686706254346162480215601288831965995554547611281868478702453191404919913985 | 2025-04-16T21:13:01 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,319.709049 | [
[
-1.642873050383747,
-0.8101156913567295,
0.19417527309875526
],
[
0.6103418364233517,
0.519484373730491,
-0.2927900176530348
],
[
-0.08000302736279165,
0.6003566918020247,
-0.7828226370517616
],
[
-0.22815911477834447,
-1.243943177125423,
0.3793915297094... | [
[
56.801168505854214,
-2.55966599137903,
13.872259221416952
],
[
-2.55966599137903,
55.174125296823064,
-6.201335903404084
],
[
13.872259221416948,
-6.201335903404084,
51.120647922462574
]
] | true | null | null | null | null | null | 3.092576 | 1.331458 | null | CO_2095027876947428778797135 | 2095027876947428778797135378020760472523824485196279573830529962633454562570547364192954560849156488651232680031790767134759521480624969831131023594604248 | 11941994374651193980281953929835631054406662571659063567665202740909150748913289371640735042671436274250005911722520313093363947171217887899773825322563932 | [
[
16.3502463575,
0,
0
],
[
0.15550719310618252,
16.504478231390298,
0
],
[
0.101796633821795,
0.0621309361585,
16.294851722840793
]
] | [
[
7.8320361492827635,
3.373955087101913,
14.929342913023184
],
[
7.047176908408327,
14.429934448181163,
14.624384658061638
],
[
11.864360066363586,
2.6070108111613886,
13.38020775641377
],
[
10.517752141335249,
3.191765926964926,
3.2635173480801787
],
... | [
true,
true,
true
] | H15Si216 | H5Si72 | A72B5 | [
"H",
"Si"
] | [
0.06493506493506493,
0.935064935064935
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 231 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_221"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/8440/MD_2485902637971678657148440.json | null | {"energy-sigma": 0.34650000000000003, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.111, 0.1, 0.1, 0.107, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.155, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.138, 0.1, 0.1, 0.1, 0.102, 0.1, 0.1, 0.1, 0.125, 0.1, 0.1, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1332237764575210709342858 | 1332237764575210709342858465823345988207530757675161046174569515326332713156543042787616030228729775120640857530994386172566314828902415512655578964006638 | 2025-04-16T16:24:36 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,327.043316 | [
[
0.008283844230985096,
0.2517731744807125,
0.29952759914448285
],
[
-0.004867359481572328,
0.03657577295283053,
0.00386102885926637
],
[
-0.2062317001659936,
-0.0055818696500414796,
0.4471902914490992
],
[
-0.7849700242151493,
0.7199441995632841,
1.022892... | [
[
36.517735202921465,
-12.358296015051696,
-5.680536587121115
],
[
-12.358296015051696,
22.504130018914783,
-3.508447970297264
],
[
-5.680536587121115,
-3.508447970297264,
35.80716346210176
]
] | true | null | null | null | null | null | 14.871589 | 0.443419 | null | CO_1128532916652642744395929 | 11285329166526427443959291415659159048386510155234259753617991918134277291385706973798931836823835408302538952666149962837624022707070787467273067554206290 | 10779736158686282754773574692716006991821852500937112857394468055929171903478587430049375362642474213964588090478185366393066168128677334195159393377401087 | [
[
16.34998475355828,
0.07735301551733251,
0.05093101740361251
],
[
0.0773203150246175,
16.50500143927374,
0.031523274977260006
],
[
0.05088196666454001,
0.031719477933550004,
16.29517872776794
]
] | [
[
7.695660379439492,
3.5462261877984402,
14.963477322343739
],
[
7.002720588562284,
14.491906786949993,
14.410595376789512
],
[
11.86070415127805,
2.6284459841360714,
13.16088228172499
],
[
10.196765739869447,
3.212202099887165,
3.4430839287014225
],
[... | [
true,
true,
true
] | H15Si216 | H5Si72 | A72B5 | [
"H",
"Si"
] | [
0.06493506493506493,
0.935064935064935
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 231 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_36"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/1199/MD_6425839614240733368411199.json | null | {"energy-sigma": 0.34650000000000003, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.136, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_7868474355060103597404357 | 7868474355060103597404357365105832452299708364687386723081495032145262848464480573172936325214858334209457880897939401907933672927108354882690861102186286 | 2025-04-16T15:44:08 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,100.791468 | [
[
0.10505922003923072,
0.25988758287109986,
-0.4091237916316468
],
[
2.0290263299746587,
2.893098209137888,
3.721127562591685
],
[
0.4505144735175187,
-0.2679603393553008,
-0.48113839476473846
],
[
-0.9784045618711698,
0.1358690322010972,
-0.03728719779491... | [
[
-0.43521108392286484,
17.96160884676048,
89.16539609118733
],
[
17.96160884676048,
-21.158579986605076,
-42.357833906287055
],
[
89.16539609118733,
-42.357833906287055,
-48.92667409820693
]
] | true | null | null | null | null | null | 5.131643 | 0.818285 | null | CO_9488992169033354663442669 | 9488992169033354663442669801001018565092360271436598157177297243467334216217480357993157706922160339431057701217340133512260843877736864750485586022666676 | 11383388963160190604013084246903013714401910145643225188142567832161840709581804712450526986411817322806137317371118862078782660069073205434305285479673927 | [
[
16.325566257138128,
-0.1380121919031845,
-0.6376957322104051
],
[
0.051205186388609006,
16.410298259885842,
0.4747181526869925
],
[
0.11920645816569601,
-0.153158078240849,
16.52579585483832
]
] | [
[
12.276512058807755,
14.809891106174854,
15.207580908118677
],
[
1.405507208786785,
1.322255483603467,
0.9386936729392338
],
[
2.9272848285171755,
2.7443120648513313,
-0.0260175937476774
],
[
4.3290014810684285,
3.9983048590062955,
1.402141456267304
],
... | [
true,
true,
true
] | H5Si215 | HSi43 | A43B | [
"H",
"Si"
] | [
0.022727272727272728,
0.9772727272727273
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 220 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_vacancy_95"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/3662/MD_1115594157847825606423662.json | null | {"energy-sigma": 0.11, "force-atom-sigma": [0.1, 0.257, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1338214781365245495399587 | 13382147813652454953995874439500541006042823315154231726624864653396369004986734667747408483187047540277237172403671537994815792875124081352976438755194749 | 2025-04-16T18:47:35 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,936.682115 | [
[
1.338654983803718,
-0.36639124987918975,
-0.7512751747735446
],
[
-0.024293602838483152,
1.5402949469784588,
0.12363082798772432
],
[
-1.3338902114244193,
1.7842159658114392,
-3.1840360025182877
],
[
0.5927801586446123,
-1.0792235150164122,
0.46847518684... | [
[
-5.052472092091364,
3.204162681187055,
-5.875364171225232
],
[
3.2041626811870545,
20.935781510710225,
-3.192437534981779
],
[
-5.875364171225231,
-3.192437534981779,
11.895693786442958
]
] | true | null | null | null | null | null | 4.43438 | 1.30096 | null | CO_7940896285984463492476499 | 7940896285984463492476499543883901016673622805600144451055869631010823844804295170570218794596475005899260301057483471441817714847216368653377865536616300 | 533410829469854265585863048652874460606283470644642071617071752602491179313599920324284392213486711750860918459976026138308856661234968596955569888703964 | [
[
10.509984397,
0,
0
],
[
0,
10.509984397,
0
],
[
0,
0,
10.509984397
]
] | [
[
3.085395099458496,
0.1933395709703326,
8.595254419585746
],
[
9.556833912036069,
5.212679001317678,
1.424144925731088
],
[
1.845900089598301,
7.81550816718792,
9.804428124460596
],
[
5.342193539041909,
9.119818250824412,
0.42561443013779143
],
[
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_341"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/1738/MD_9269528790236867529631738.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.1, 0.1, 0.194, 0.1, 0.1, 0.1, 0.138, 0.1, 0.1, 0.119, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.107, 0.1, 0.1, 0.1, 0.1, 0.1, 0.11, 0.1, 0.1, 0.1, 0.152, 0.1, 0.124, 0.1, 0.1, 0.1, 0.1, 0.1, 0.222, 0.1, 0.1, 0.1, 0.1, 0.109, 0.113, 0.1, 0.1, 0.1, 0.1, 0.1, 0.125, 0.135, 0.... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_7895696502394755227387760 | 7895696502394755227387760108263376917640442361888912618385483664742748325580142697788755648472831416703142321804465400400658433039781921872278220680911182 | 2025-04-16T16:03:23 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,927.703039 | [
[
-0.3256628847237881,
-1.178101283644943,
0.3724174065285528
],
[
1.004815212830263,
3.3996753770507033,
-0.9666826356060826
],
[
1.2938740424426987,
0.5156912220516765,
1.6705779957610023
],
[
-0.213114291997498,
-0.17046839649432988,
-1.5371581984878784... | [
[
23.736501989000534,
-14.574207446731194,
5.154089087222382
],
[
-14.574207446731192,
-3.9532985310052178,
-11.680851275488243
],
[
5.154089087222383,
-11.680851275488243,
22.40083138024605
]
] | true | null | null | null | null | null | 13.575529 | 2.053174 | null | CO_1422240619353857554101649 | 1422240619353857554101649577121155888240779907631540656565758627278187580395360771290111142941306837388259138684810509028606611989248635508123177655166494 | 856471792968662868091368093354345065010737459079046354222582694596021854927871060140571915832721841310101358987960441395399500978605866214459117723269977 | [
[
10.914011036500002,
0,
0
],
[
0,
10.914011036500002,
0
],
[
0,
0,
10.914011036500002
]
] | [
[
-0.5511466433322136,
1.3496702608177362,
-5.325142436907008
],
[
4.090287572193252,
0.7362046144671076,
0.5646909310285101
],
[
4.346745003528929,
3.9195269555161727,
3.6990202765347266
],
[
-1.4759671965321142,
3.057953096272789,
1.9436434834571756
],... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_125"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/5873/MD_7798041223376145880865873.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.1, 0.184, 0.109, 0.1, 0.163, 0.1, 0.1, 0.1, 0.234, 0.106, 0.1, 0.1, 0.287, 0.108, 0.1, 0.107, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.219, 0.679, 0.1, 0.1, 0.1, 0.235, 0.241, 0.169, 0.186, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.185, 0.1, 0.1, 0.102, 0.1, 0.1, 0.1... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1337666496971776168337391 | 13376664969717761683373917299418188708849160450895561178765857881507219069507929829808650685919537440919205846284376778953036085854129827909381021318374365 | 2025-04-16T18:48:00 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,926.044782 | [
[
-0.031894304385904904,
-0.4238487689106669,
0.553811200859788
],
[
0.6609069934231079,
-0.8427101077213107,
0.5663800492173318
],
[
0.7729593628226095,
-2.06262244897197,
0.6371435525016393
],
[
-0.6052703311793596,
-1.1291631220917764,
-0.18443849725135... | [
[
128.06636162794888,
10.32415516082718,
4.260323507397505
],
[
10.32415516082718,
104.96382843387893,
0.6403447705844931
],
[
4.260323507397505,
0.6403447705844931,
104.64668061902805
]
] | true | null | null | null | null | null | 10.360412 | 2.332741 | null | CO_4373475342568286665531160 | 4373475342568286665531160793037043055832285239565383702635400479972590986332418576789481556719876482015547974074355249411627265011056099878934232237312538 | 3281156066165710932137178435396418300584487370363549788607587012831844478329990523911268469812662616690418732975777727989813898973680019940457071262885757 | [
[
9.799987616100001,
0,
0
],
[
0,
9.799987616100001,
0
],
[
0,
0,
9.799987616100001
]
] | [
[
33.71004640179886,
26.151707953005577,
-9.892940498638708
],
[
27.30993908938959,
7.855209473647804,
12.06738135087421
],
[
1.8882126139320679,
-7.524871491084305,
9.284498467505525
],
[
29.012432138008947,
6.7806604315176715,
38.97244375189224
],
[
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_134"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/0761/MD_1834620781147326995770761.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.1, 0.1, 0.115, 0.1, 0.112, 0.1, 0.1, 0.1, 0.1, 0.149, 0.187, 0.138, 0.1, 0.16, 0.101, 0.1, 0.1, 0.1, 0.1, 0.104, 0.189, 0.1, 0.1, 0.1, 0.155, 0.113, 0.1, 0.32, 0.1, 0.1, 0.1, 0.14, 0.125, 0.32, 0.179, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.518, 0.1, 0.1, 0.1, 0.1, 0.1, 0.117, 0.1... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1341017051906871953984794 | 1341017051906871953984794726185730068341213654520000009575108000672594065477031357871077879156342238133699303423050305042231472039928775917157117849593577 | 2025-04-16T15:14:05 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,955.276317 | [
[
-0.9949169715687569,
0.15296302592210168,
1.3482138391629643
],
[
-0.4763815928119325,
0.6374996505884798,
-1.5135832195863765
],
[
0.016793688619611207,
0.15070482411941563,
-0.16200714599625454
],
[
0.7924776517499816,
0.23417241590110682,
1.5111365557... | [
[
-0.5798195963469587,
1.5608592604481035,
9.756313685169976
],
[
1.5608592604481035,
-9.175236345663912,
-0.011319688431936288
],
[
9.756313685169976,
-0.011319688431936288,
2.4664343350030067
]
] | true | null | null | null | null | null | 4.070731 | 1.54806 | null | CO_1977963902856213987280212 | 197796390285621398728021299855011493891748364464068356295349947965876529392814467506038848590303826718578662286542294869363305285045320512956338990584893 | 3769750878434952477486916697567740565265926356823885897786953898276066970838625011962412354163839555932259808617512098410549168544732038778738910855250941 | [
[
11.105996452100001,
0,
0
],
[
0,
11.105996452100001,
0
],
[
0,
0,
11.105996452100001
]
] | [
[
-0.2932316243247963,
-3.1792614061593425,
-4.837429989844035
],
[
-0.022900564684230202,
4.546235205268554,
1.7805688811829326
],
[
-0.9663005439075101,
-5.27148342798217,
-3.7905654370733473
],
[
4.963316459628589,
4.189598336599074,
0.43615580326651643... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorphous_274"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/6843/MD_2046391094735544051946843.json | null | {"energy-sigma": 0.108, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.204, 0.1, 0.1, 0.1, 0.165, 0.1, 0.1, 0.1, 0.107, 0.1, 0.1, 0.1, 0.1, 0.145, 0.1, 0.1, 0.103, 0.1, 0.142, 0.145, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.157, 0.1, 0.1, 0.118, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.122, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1340584330517151733223855 | 13405843305171517332238550244828016849758027883603730650736727709223209622724489021599804815558352392202616296595946830211160232597493861899401787965875680 | 2025-04-16T17:48:04 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,952.550405 | [
[
0.3724621437611234,
-0.01896807238886044,
0.6520089121311395
],
[
-0.8157983483353206,
-0.4464994354495755,
-0.6860385194854274
],
[
0.1053677526776485,
1.0565908462147449,
-1.3378563984912797
],
[
-0.25496931550418855,
-1.4190195085745223,
-1.2189093530... | [
[
-36.40438403132014,
0.39611742877705597,
2.9967144611829455
],
[
0.39611742877705597,
-22.145481402800225,
2.65226452311594
],
[
2.9967144611829455,
2.65226452311594,
-31.219087655957605
]
] | true | null | null | null | null | null | 3.034766 | 1.294805 | null | CO_2549089469539639939331504 | 2549089469539639939331504860997987018810363790250409991759766643733411486698309261783108765706490538745375548471510044106216540897330384880523383876074954 | 2183285955347327636210772653978013799050597860193556802690925001810727374041557933398659748724900314920365815528758203372820946190010605074878587902865608 | [
[
11.2999927403,
0,
0
],
[
0,
11.2999927403,
0
],
[
0,
0,
11.2999927403
]
] | [
[
-0.46392120195301656,
-2.994328576288396,
-4.859720077864379
],
[
-0.012102292224861299,
4.49476421233091,
1.706818703451354
],
[
-0.6314322943352237,
-5.23715113538314,
-3.882971305378328
],
[
4.949125620425633,
4.424421757522543,
0.5187487667289522
]... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_133"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/4283/MD_7965019292436123804114283.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.119, 0.1, 0.117, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.152, 0.135, 0.119, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.117, 0.117, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.128, 0.1, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1340235329097618186458888 | 13402353290976181864588885546471391713279949924929271624795242278865264305800344104590900327441990188966907772990038484936910239939875292108740697562666921 | 2025-04-16T21:22:14 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -47,050.394179 | [
[
-1.9370764046312667,
-0.7155710065242442,
0.14021265752895531
],
[
-0.6540629681714059,
0.8385896543352412,
0.6026984545276155
],
[
0.4074021795092757,
-1.2047122237084755,
-0.13375532651740343
],
[
0.3728938323443763,
-0.46924291889054137,
-0.5642516882... | [
[
-17.145753768974874,
7.567026332011984,
-26.690812568198
],
[
7.567026332011985,
43.836566337172876,
-18.736596902178732
],
[
-26.690812568198,
-18.736596902178732,
-17.27201116049899
]
] | true | null | null | null | null | null | 2.926957 | 1.098041 | null | CO_1161590635649620105227149 | 11615906356496201052271492754685297441022484656285458037005310496261546973000898828750574819367442646854109264025884730924520211684490877546726936566856650 | 4984313336711198843228326094116060684056043521805939555274984638966166718650708691784011913186787441758551936862302700423154330454095122017345205086554166 | [
[
16.2899730972,
0,
0
],
[
0,
16.2899730972,
0
],
[
0,
0,
34.54676496620973
]
] | [
[
16.185798719243405,
0.07497785917448245,
34.39672779799528
],
[
0.10329309041203548,
2.593428876966629,
2.372250138242086
],
[
2.598495058599858,
0.17416098937409438,
2.68202841164499
],
[
3.198031228469207,
2.246045200668839,
34.506553167619295
],
[... | [
true,
true,
true
] | H54Si432 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 486 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_interface_322"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/4381/MD_2346865738633377504664381.json | null | {"energy-sigma": 1.458, "force-atom-sigma": [0.103, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.112, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_7955748985467124181130511 | 7955748985467124181130511757912314570193289037843073540163234294447508544857478996556283185583020059742734123992010367199142553045728254262203614512064663 | 2025-04-16T19:07:41 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,096.098123 | [
[
0.0199535770580732,
-0.07057118460636044,
0.038168572698662265
],
[
-0.11442627094159422,
-0.3632426743041364,
-0.22035015369999073
],
[
0.08063834748740024,
0.02852795619023503,
0.1332981839914811
],
[
0.024541714501877445,
0.06496283257152144,
-0.07801... | [
[
20.306655227389513,
-74.21613374896215,
74.25640076309539
],
[
-74.21613374896215,
-50.87334565592686,
28.670114062862055
],
[
74.2564007630954,
28.670114062862055,
48.79959442806535
]
] | true | null | null | null | null | null | 0.46183 | 0.053764 | null | CO_4593501399457210800450456 | 4593501399457210800450456195894187668889036352594092316337154358617147542265486690700049414822947197349169219530586043212021602439106990884495689436242094 | 6475012999557706725634350104476081013791579467246441545667517221028065382830617402449190531374017735142293177769133492907559307978847360228445054243817967 | [
[
16.2783841209,
0,
0
],
[
0.6537073495271022,
16.747478316111977,
0
],
[
-0.6198320321715093,
-0.2580612234686277,
16.08686893171761
]
] | [
[
12.223676300791976,
15.129545300759544,
14.706673577258863
],
[
1.5507407292165933,
1.4803253230248161,
1.35862975117538
],
[
2.9106076375851617,
2.848915817443775,
0.00913868484547326
],
[
4.243654280276135,
4.217875831182278,
1.347290228796761
],
[... | [
true,
true,
true
] | H4Si215 | H4Si215 | A215B4 | [
"H",
"Si"
] | [
0.0182648401826484,
0.9817351598173516
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 219 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_vacancy_161"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/9613/MD_5094211595714743162809613.json | null | {"energy-sigma": 0.1095, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_7965850091206301432117178 | 7965850091206301432117178071330018025889287280321420966611748549653345224245467502270073727587307230331912214877340623521236649312335923653893577133002293 | 2025-04-16T20:16:51 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,801.957983 | [
[
-0.027323136237213635,
-0.3025039106630863,
-1.4463130771005543
],
[
-4.798728967261616,
-3.3222840784721184,
-4.64208771806851
],
[
0.8897345955846909,
0.12473743171751607,
-0.1388661696727938
],
[
-0.5661039125059478,
0.428711757513195,
0.9576953369595... | [
[
15.105899143370756,
-1.8929170394961188,
6.612340610155786
],
[
-1.8929170394961183,
10.389985307642167,
-3.393913678354907
],
[
6.612340610155787,
-3.393913678354907,
12.842120112823789
]
] | true | null | null | null | null | null | 9.56652 | 1.337301 | null | CO_2954451933256958121873812 | 2954451933256958121873812242119434777246600600389085452529090530440337670037369679694646931731205906421969425240353727045380333978264945666383329869257338 | 12687975653323266226839622998614444694088540710885481065253076941321064163547150490710540841171999760994189598338897684004419980860014332088601970153407185 | [
[
10.841882919414354,
-0.0350411408012512,
-0.006060642855166901
],
[
-0.0353013472923496,
10.854882402032144,
-0.0231041680221121
],
[
-0.0061907461007161,
-0.022909013153788297,
10.827094517170263
]
] | [
[
6.919698322622574,
9.42520168895367,
9.913930194084388
],
[
0.7617479975282885,
0.5325039104831722,
0.9316064581424723
],
[
2.7453486995010468,
2.413331722021766,
0.22632435337624957
],
[
4.154290955238979,
3.8310104106983265,
1.5101560756129324
],
[... | [
true,
true,
true
] | H4Si63 | H4Si63 | A63B4 | [
"H",
"Si"
] | [
0.05970149253731343,
0.9402985074626866
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 67 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_vacancy_111"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/4268/MD_7794547747340097632574268.json | null | {"energy-sigma": 0.0335, "force-atom-sigma": [0.1, 0.373, 0.1, 0.1, 0.298, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_7975305015806910144573393 | 7975305015806910144573393476709671417672296157909358533592685246044554357367247546927545585085606286899021346271401948485949502517754927632366276103567474 | 2025-04-16T17:54:01 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -13,751.036255 | [
[
-0.6787126690967294,
0.2806700842843888,
-0.45277910308350516
],
[
-0.5556330860896449,
-0.12946800839605652,
0.6884324756490172
],
[
0.41507024401608533,
-0.6663266263274481,
-0.04985296082607521
],
[
0.32755624668154515,
0.5276959699019798,
-0.03957548... | [
[
-13.986287633153541,
-1.1024639039192856,
1.161174999394277
],
[
-1.1024639039192856,
7.52806713090447,
-7.358457299532274
],
[
1.161174999394277,
-7.358457299532274,
18.91149619800005
]
] | true | null | null | null | null | null | 2.319906 | 0.951957 | null | CO_1265948631242250027371821 | 12659486312422500273718216275326257426985397206807955043994061854308792604529181038253333661241981671349739770486063259038065336016373691458088694715426276 | 5191613644434829533878510592268204624489134411145685987428911983855547283265781070519018630152052313196085962096320535405617486878670598883159216010007595 | [
[
11.5187545121,
0,
0
],
[
0,
19.951070271437317,
0
],
[
0,
0,
30.916256479194814
]
] | [
[
10.684232266452867,
16.038463825675127,
9.169019589792246
],
[
4.831288167501079,
0.2596027779410025,
8.727844380726108
],
[
7.0224432445653004,
19.542311141319132,
8.81975828235541
],
[
2.8136516084071306,
3.7460521667699305,
8.977709203602581
],
[
... | [
true,
true,
true
] | H18Si126 | HSi7 | A7B | [
"H",
"Si"
] | [
0.125,
0.875
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 144 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_diamond111_391"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/1650/MD_9585218149920692731341650.json | null | {"energy-sigma": 0.07200000000000001, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8025202354927207738841305 | 8025202354927207738841305031240200628076923083569701202158222815689207076511508716130450167179792457953125521032086165910690109755821916677145327829128144 | 2025-04-16T16:03:53 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,323.066848 | [
[
4.860239576719774,
4.064697938759772,
1.8273776250418292
],
[
0.5772321705526128,
0.4999082349334155,
0.7714195278463727
],
[
0.35615747937340436,
-0.647084731221992,
-0.022719057940424472
],
[
0.4738020028442279,
-0.7227629023257626,
0.09201625986065154... | [
[
49.559800834270554,
6.098194207985619,
2.8016572866530787
],
[
6.098194207985618,
45.36130586908675,
4.174549176409004
],
[
2.8016572866530787,
4.174549176409004,
48.3186107827761
]
] | true | null | null | null | null | null | 7.182447 | 1.150739 | null | CO_1884944892724737942366825 | 1884944892724737942366825308896228270430918941565268341515646281585259241071607012947497278789177229191755195620290876068395947266116528053215644101917381 | 12469882789657576210364480940965106772207603105973614666326288059918806307660492364752564271395192489642816375884002172168182537476236402161901106905089280 | [
[
16.3199774331,
0,
0
],
[
0,
16.3199774331,
0
],
[
0,
0,
16.3199774331
]
] | [
[
-1.7479511829721757,
-1.2977972454349782,
-1.1513091279954726
],
[
0.0378297076899258,
0.016254697523367598,
-0.0924689921359446
],
[
1.4661214926799715,
1.3809801704114888,
1.4605237404204183
],
[
2.7045140202584657,
2.799039329550981,
0.012337902939423... | [
true,
true,
true
] | H6Si217 | H6Si217 | A217B6 | [
"H",
"Si"
] | [
0.026905829596412557,
0.9730941704035875
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 223 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_interstitial_72"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/2139/MD_8295394459948811710882139.json | null | {"energy-sigma": 0.1115, "force-atom-sigma": [0.33, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8023888589860086144581356 | 8023888589860086144581356531711945211679138074220881030796371639036374272860791043528999750108954852922937434672371179014771295758192070774415312047358076 | 2025-04-16T15:43:48 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,281.010745 | [
[
-1.3430106933265806,
0.43449005960969583,
0.42956716425320823
],
[
-1.3538322185085518,
-0.5937479226871161,
-0.829432919848066
],
[
-0.47987109695243746,
-1.1713377339897615,
0.123451364836378
],
[
0.5294679756886259,
-0.2630855236683,
-0.68570479001487... | [
[
-73.39507451959683,
-1.312429117957027,
12.029927207366107
],
[
-1.312429117957027,
-49.759235666050735,
-8.108792827254495
],
[
12.029927207366105,
-8.108792827254495,
-71.87669498620654
]
] | true | null | null | null | null | null | 3.72886 | 1.152813 | null | CO_1066978264366373037038056 | 1066978264366373037038056425128993700702756140247099576232396326236408868827230001342601852003961514902286052801432680115863136187475461398000457237324529 | 6263778773679150426567892392229322594363256622307866419188220897175128436543380713685261091239396859376042507320156845287974136121517537632761251060270867 | [
[
16.365857079,
0,
0
],
[
0.109143900859851,
16.44850465724895,
0
],
[
0.012438051380040002,
0.077852382124803,
16.338444268392678
]
] | [
[
1.775620210128937,
5.4335381965848555,
1.5580606890492503
],
[
6.409342605405984,
15.92376945489639,
10.872038521036066
],
[
13.943184887295764,
5.366433272803832,
8.390262673076728
],
[
5.0151434237745125,
10.888893717241727,
5.84468453129491
],
[
... | [
true,
true,
true
] | H18Si216 | HSi12 | A12B | [
"H",
"Si"
] | [
0.07692307692307693,
0.9230769230769231
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 234 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_251"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/7415/MD_4224561742253168772167415.json | null | {"energy-sigma": 0.35100000000000003, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.128, 0.103, 0.1, 0.1, 0.1, 0.174, 0.13, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.119, 0.1, 0.1, 0.117, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.107, 0.1, 0.101, 0.1, 0.139, 0.1, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8037024392701394845184313 | 8037024392701394845184313333525642680522812035525398987954600395535251498774125361086768336715997533145615021153089960884899523985162201097866900707017841 | 2025-04-16T16:33:14 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -13,750.861228 | [
[
-0.015680657126519105,
0.14238601285607652,
-1.1094638273498658
],
[
0.200247966754413,
0.8534331595695202,
0.16032667155900576
],
[
-0.01915910551414744,
0.34980942033795875,
0.02002968177554958
],
[
0.3761403670321273,
-0.20485410193545828,
0.117434207... | [
[
-11.057256314456739,
4.325050699991044,
3.8553619361911116
],
[
4.325050699991043,
-2.700710391849611,
9.361158000734763
],
[
3.8553619361911107,
9.361158000734763,
38.50795517654168
]
] | true | null | null | null | null | null | 1.613825 | 0.824842 | null | CO_3896753211547983386740383 | 3896753211547983386740383265867660735951792146176374178468611293278135535691373686787733430921759899411042863315083256092518017603047234051466440484197407 | 10997951196870287220045683982911122772808035243966090375837417379295147270660696683483666987448029547636521517801282586368462623311544698229961283102588702 | [
[
11.5187545121,
0,
0
],
[
0,
19.951070271437317,
0
],
[
0,
0,
30.916256479194814
]
] | [
[
10.718535117389902,
17.237024788922668,
9.179036298715967
],
[
5.0331543403256305,
0.4439132170136634,
8.998083576583584
],
[
7.1028671885687835,
19.348585272308277,
9.083906360826886
],
[
3.18801113005038,
3.838864531251176,
8.777742473397074
],
[
... | [
true,
true,
true
] | H18Si126 | HSi7 | A7B | [
"H",
"Si"
] | [
0.125,
0.875
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 144 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_diamond111_384"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/0969/MD_1156027495024006385450969.json | null | {"energy-sigma": 0.07200000000000001, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1459694081107151770666910 | 1459694081107151770666910077394829100743487294825317189100883811500226909762145296366963203596864329867510132797984578927246984697846860004907739504821123 | 2025-04-16T16:29:45 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,955.725254 | [
[
0.9916344414065236,
0.23574438969384534,
-1.0054906421978658
],
[
0.5839630671702285,
0.45356740397466255,
-0.49195066396755716
],
[
0.2747148901418618,
0.5863850483818079,
-0.6973087025457645
],
[
-0.05425546446576476,
-0.8958887932789974,
-0.5177630187... | [
[
-9.453197583825904,
-6.053517824767706,
-3.783291422584928
],
[
-6.053517824767706,
-0.9810396641011448,
-6.176776654359901
],
[
-3.783291422584928,
-6.176776654359901,
-7.615634828374913
]
] | true | null | null | null | null | null | 8.438685 | 1.589871 | null | CO_3213676110207745840309361 | 321367611020774584030936182917585011679045843606055001109055254669016520062260242800442301584653857639355460838097179742624256297612264135451327459250147 | 8607188754761779840679795334425177580135524206020796929936308488391490227981670588835215002852500287531034590336446341142799388094165771699625033051737890 | [
[
11.105996452100001,
0,
0
],
[
0,
11.105996452100001,
0
],
[
0,
0,
11.105996452100001
]
] | [
[
-0.5584095016115881,
-3.135996886380542,
-4.363707042978646
],
[
-0.26868959336494574,
4.622929884967822,
1.6198384581295606
],
[
-0.8842139029307485,
-5.345658157086455,
-3.4424835174709196
],
[
4.8485881844794605,
4.210977379769367,
0.1807589770550892
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_18"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/1831/MD_5425490210495450835641831.json | null | {"energy-sigma": 0.108, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.128, 0.128, 0.1, 0.102, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.105, 0.1, 0.1, 0.1, 0.1, 0.1, 0.323, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.422, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1456824019017022134283052 | 1456824019017022134283052585116404732962477449523219357073334182378909656037593977520325639616976810932715896076168914894426077901966526309784279520425344 | 2025-04-16T16:00:34 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,243.438114 | [
[
0.9639685768301344,
-0.20829706906966855,
-0.6216775826693525
],
[
-0.8559566994412454,
0.14269840215247448,
0.8759221035837914
],
[
0.7711045674446546,
1.190531549425731,
-1.197546296070691
],
[
0.7748326701588694,
0.22658534121188184,
0.063352035088448... | [
[
-70.48367330835188,
4.364351635143109,
1.1062278890186972
],
[
4.364351635143109,
-62.50187572955639,
-9.838968487367026
],
[
1.1062278890186972,
-9.838968487367026,
-68.1056870797679
]
] | true | null | null | null | null | null | 4.140843 | 1.175298 | null | CO_1242459243435485906644761 | 1242459243435485906644761754777485241128797877994178598338295427545636919631350183175124583281340569705675513904847725309745232555200191362244706723567973 | 3860388854307760656145352430274452393837767957115934317828824272352456513158111802248799756264418806755204969910978530998544755301624332938240475949827722 | [
[
16.3502463575,
0,
0
],
[
0.15550719310618252,
16.504478231390298,
0
],
[
0.101796633821795,
0.0621309361585,
16.294851722840793
]
] | [
[
0.4726120460867163,
5.52499840296852,
6.409155960021326
],
[
9.368272596540749,
1.463152481064596,
13.10533068470075
],
[
12.515557678290095,
5.478911963560635,
0.8838926830618143
],
[
2.245938510700902,
0.34494932252735633,
3.894730053883917
],
[
... | [
true,
true,
true
] | H15Si216 | H5Si72 | A72B5 | [
"H",
"Si"
] | [
0.06493506493506493,
0.935064935064935
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 231 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_248"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/9945/MD_4939403737244041706189945.json | null | {"energy-sigma": 0.34650000000000003, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.141, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.136, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8061808783396261567606432 | 8061808783396261567606432098533692237460194986139116297965618260467612766644185542059008268812651957341859158245569756452843655442795781223747332137844522 | 2025-04-16T21:51:00 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,954.588064 | [
[
-0.09980619475963619,
0.7203864296783496,
0.2047191189061505
],
[
-0.004391447886812919,
-0.7411529902386536,
1.5538639553055404
],
[
-0.6494280366107749,
-1.1449160272777916,
-0.3572314300656302
],
[
0.5472967913101288,
-0.2559440215310567,
2.1291672826... | [
[
-0.9584002872372723,
-3.725435237266143,
2.472723050798527
],
[
-3.725435237266143,
1.4715594961517173,
9.165174400391082
],
[
2.472723050798527,
9.165174400391082,
21.975288475865646
]
] | true | null | null | null | null | null | 3.999692 | 1.711951 | null | CO_6029524879502366706592607 | 6029524879502366706592607720428800980148268009259709766569264357564759559490083590168309542609519409257684510102884778676377600569512907196793990936642618 | 5263059930666745682260410310668426151341547958405476373396140403436280088240969922450308726855710603799917082311185345829573296277290745610052844234119126 | [
[
11.105996452100001,
0,
0
],
[
0,
11.105996452100001,
0
],
[
0,
0,
11.105996452100001
]
] | [
[
-0.2587252933481216,
-3.02862855508022,
-4.573364933401745
],
[
-0.14629262766564208,
4.671850688739677,
1.2324613018803126
],
[
-0.8858209406173674,
-5.185155406960351,
-4.107337331478015
],
[
4.7259913108440195,
4.234359944699618,
0.8105922524497775
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorphous_260"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/3272/MD_4044428351550540479643272.json | null | {"energy-sigma": 0.108, "force-atom-sigma": [0.1, 0.1, 0.1, 0.111, 0.1, 0.132, 0.1, 0.1, 0.121, 0.1, 0.1, 0.1, 0.108, 0.1, 0.1, 0.1, 0.1, 0.177, 0.1, 0.1, 0.1, 0.1, 0.1, 0.111, 0.1, 0.108, 0.1, 0.1, 0.1, 0.1, 0.1, 0.2, 0.126, 0.131, 0.1, 0.1, 0.1, 0.107, 0.108, 0.114, 0.11, 0.1, 0.133, 0.1, 0.1, 0.19, 0.1, 0.138, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8067826436070701506242032 | 8067826436070701506242032739068467000597712284894651400024090580207774848501223991669155108018184214969812131164967842365929764279739308928861501185963719 | 2025-04-16T18:22:24 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,321.331931 | [
[
-0.41754981798683616,
-0.19978568201785035,
-0.3050847861834509
],
[
0.5840366007823846,
0.6557483277087629,
0.6578602336187325
],
[
0.3388215446417739,
0.3026769460511322,
0.3318286523920352
],
[
-0.000851292971501029,
0.014576624502047521,
-0.098744328... | [
[
5.161903586427755,
1.6923611914814003,
1.5792678421699942
],
[
1.6923611914814003,
5.48098839341351,
1.2036363605285376
],
[
1.5792678421699942,
1.2036363605285376,
6.054533236349926
]
] | true | null | null | null | null | null | 3.462479 | 0.153178 | null | CO_9376006626408158564374546 | 9376006626408158564374546385824460340611153880469076935895234494785857024072993460820254476009558240357215031437516149827255619092392132032375580466306546 | 628941575950881250190827035798188340764684159411780271528379514778857324837484128828987613344383470321597767703145695163294205622592005340037838189934110 | [
[
16.3852778749,
0,
0
],
[
0,
16.3852778749,
0
],
[
0,
0,
16.3852778749
]
] | [
[
-1.3599944488945752,
-1.3599944488945752,
-1.3599944488945752
],
[
0,
0,
0
],
[
1.3654343611490418,
1.3654343611490418,
1.3654343611490418
],
[
2.7308851075759586,
2.7308851075759586,
0
],
[
4.096319468725,
4.096319468725,
1.3654343611490... | [
true,
true,
true
] | H5Si217 | H5Si217 | A217B5 | [
"H",
"Si"
] | [
0.02252252252252252,
0.9774774774774775
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 222 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_interstitial_64"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/3385/MD_8179328924479827418443385.json | null | {"energy-sigma": 0.111, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1206833374745990469589805 | 12068333747459904695898057704617793743411073371376440804967991646564711300356276166255264918063882339485184323321373133790873055592381296282753682367967248 | 2025-04-16T15:45:50 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,969.300345 | [
[
0.21763943736095862,
0.493475329422405,
0.2133171522072577
],
[
-0.11539326365250191,
-0.0995040898845188,
0.23307635370312768
],
[
0.9659467852634563,
-0.019798539407268268,
0.23800670526504367
],
[
0.19505999043941818,
-0.029927408815991624,
-1.0304424... | [
[
-0.3722903118254243,
-2.9129201425259548,
-0.6401884078349358
],
[
-2.912920142525955,
9.221731642918957,
-2.10796811695747
],
[
-0.6401884078349358,
-2.10796811695747,
1.508027310400959
]
] | true | null | null | null | null | null | 1.890267 | 0.884711 | null | CO_7150092643225950805476431 | 7150092643225950805476431495488355526565916341895843748926621623948345319838923819265313012018978297880059424510873930794333512793865121227079039314997112 | 7828966096433979424115280453571714741471905800095933291301762110332437975158458127467328871354426867026294395277891740468068112521502724536236108020848456 | [
[
11.105996452100001,
0,
0
],
[
0,
11.105996452100001,
0
],
[
0,
0,
11.105996452100001
]
] | [
[
10.788698133463503,
7.947995254948913,
6.4175334138672735
],
[
10.826391885421932,
4.687885526417219,
1.622330643733412
],
[
10.103824650251854,
5.9034923680818245,
7.2802027942805925
],
[
4.982294386365938,
4.042216210681481,
0.5429899361374925
],
[... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_182"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/3032/MD_7437601252283420792583032.json | null | {"energy-sigma": 0.108, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8092425885636512548501633 | 8092425885636512548501633272033283745185359160722370129653802690705481713468594414918686473688487747371767443402275994034741897490526741570647948777764955 | 2025-04-16T21:37:17 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,005.763158 | [
[
1.5424212510782216,
-0.7556015736957578,
1.03796807327038
],
[
0.47364542253023095,
-0.35063088848774604,
0.8036174797705872
],
[
0.3112001601874231,
-0.5694754029122582,
-0.7070256808822002
],
[
-0.3723618706536376,
-0.15055981377935926,
-0.048927877131... | [
[
-2.847110364189185,
-4.9976304259024955,
1.2757322399994215
],
[
-4.997630425902496,
-1.4012804921898407,
22.963180319989586
],
[
1.2757322399994215,
22.963180319989586,
-7.168400205711035
]
] | true | null | null | null | null | null | 4.788692 | 1.591124 | null | CO_7570772815512069363131660 | 7570772815512069363131660039179876304002626504176398975117014761862588814770632724448281755265303687228781036501178208833416818211326233166130016712248585 | 4648596855467029734420997725262518577022758545382224203058994801204862249100794459429243445298353571743713787661811069925191113826621933991407115126213756 | [
[
16.3999889955,
0,
0
],
[
0,
16.3999889955,
0
],
[
0,
0,
16.3999889955
]
] | [
[
1.1416524339437413,
1.649248493343462,
1.100406461620059
],
[
2.747424556460133,
2.8357712971788915,
-0.14015430595554298
],
[
4.228245162819809,
4.064950472391616,
1.4229942451615438
],
[
2.5402106955019903,
0.19553706879334648,
2.5959542580976946
],
... | [
true,
true,
true
] | H7Si214 | H7Si214 | A214B7 | [
"H",
"Si"
] | [
0.03167420814479638,
0.9683257918552036
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 221 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_divacancy_55"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/9621/MD_2211593558550191277729621.json | null | {"energy-sigma": 0.1105, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.11, 0.1, 0.1, 0.112, 0.1, 0.125, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.156, 0.184, 0.1, 0.117, 0.103, 0.1, 0.131, 0.108, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.107, 0.118, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1511905371973371807282627 | 1511905371973371807282627313270906463879104153162637440631716754064847354801351902944026360147887743700006159950533076218209871369045229934854347679861709 | 2025-04-16T20:33:21 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,934.272847 | [
[
1.6295287566616463,
0.11743086461871925,
0.41585211714394243
],
[
0.2971570400393063,
-0.45620535803313444,
-0.5726892845624432
],
[
-0.058751042118043675,
0.5523145604529298,
0.07186702168771508
],
[
0.6391832103521129,
0.08864219834902122,
-0.423688589... | [
[
-20.899309737679065,
9.780623907164443,
4.106095465053172
],
[
9.780623907164445,
-22.733922740524044,
0.9584868193132838
],
[
4.106095465053172,
0.9584868193132838,
-26.545191002127172
]
] | true | null | null | null | null | null | 3.417392 | 1.172633 | null | CO_5307494668847328018004310 | 5307494668847328018004310261721132560502160393587532160758292878671363436488335767582140259312381687867045877996547810256910975956663429976511664847651080 | 5710587538860086032448378917375297446736956398377603728553521746050325606020971607713123282122366903934605892478483213287471306333338864681858930445911680 | [
[
10.914011036500002,
0,
0
],
[
0,
10.914011036500002,
0
],
[
0,
0,
10.914011036500002
]
] | [
[
6.157990619102322,
6.990140304591302,
6.307916388710723
],
[
3.8848749704752854,
4.908019849103014,
0.8204804248887534
],
[
4.855152379642208,
0.9949507139171387,
6.4431191574308855
],
[
0.6350666569940694,
8.653337360454573,
10.05193513274894
],
[
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_347"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/4678/MD_3192228025286438901924678.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.171, 0.1, 0.1, 0.128, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.117, 0.1, 0.1, 0.1, 0.12, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.113, 0.1, 0.1, 0.138,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1512636776067228091917219 | 1512636776067228091917219203524262882361720619345835042170778776522673669519947196809650644463684986178576438514302046452179879226302067048351995274214830 | 2025-04-16T20:19:02 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,963.44862 | [
[
-0.12095610712317427,
0.7596682909806359,
0.4137584660817458
],
[
0.15090871277130335,
0.6793101939731319,
-1.2735548542081006
],
[
-0.07199352006946635,
0.5397125448367559,
0.6809400176355738
],
[
-0.022846584764303814,
0.2572573421285883,
-1.0038333077... | [
[
-8.817997892594763,
-0.8489728394667615,
-4.836000841110664
],
[
-0.8489728394667616,
6.858442805351483,
-3.016054620801918
],
[
-4.836000841110664,
-3.016054620801918,
-7.829416186193468
]
] | true | null | null | null | null | null | 2.826602 | 1.364313 | null | CO_5537750749265554835513110 | 5537750749265554835513110334223600216397963591776156958281985485473824930947574596647840490646801119381015176697449438979890454845049374666634336198415249 | 13190398797019968979612913538906215734384187241322657439816014867291213366839538283666082459014459438719799101617424039387336624850840270071258994362485205 | [
[
11.105996452100001,
0,
0
],
[
0,
11.105996452100001,
0
],
[
0,
0,
11.105996452100001
]
] | [
[
10.55244027093798,
7.978858819089299,
6.360959467940275
],
[
10.940450468984999,
4.851976623996997,
1.641544017595545
],
[
10.079702425957892,
6.026924412650463,
7.5617620163342325
],
[
5.17930365742974,
4.281850296128443,
1.5335270961024203
],
[
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_256"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/7213/MD_7173168512288790523557213.json | null | {"energy-sigma": 0.108, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.103, 0.104, 0.1, 0.1, 0.103, 0.1, 0.1, 0.1, 0.1, 0.131, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.112, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.127, 0.136, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.141, 0.1, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1517832584334241744372577 | 1517832584334241744372577203992410750125292219541153010491044926358551281929854732884652428161033620008631907212191428819851915273573451894615767590378626 | 2025-04-16T20:30:11 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,324.739479 | [
[
-0.054634702500486604,
0.15156640151219725,
-0.09967995348841692
],
[
-0.09611074508298735,
-0.2570436832764841,
0.1180394452479983
],
[
-0.09681471371964388,
-0.3454801931998935,
0.06848293286533617
],
[
-0.002390356616141669,
0.11360865944978712,
-0.11... | [
[
33.016621745171896,
3.1833985146841397,
16.358456235126262
],
[
3.1833985146841397,
46.01347395079709,
0.5427167951242681
],
[
16.35845623512626,
0.5427167951242681,
36.771087932337544
]
] | true | null | null | null | null | null | 1.087621 | 0.219143 | null | CO_1643629951601756659481327 | 1643629951601756659481327164690181054947627292255922857893214434973380019328542281721164081841783888147306339622547136387744872071997283486186820690027550 | 5147615888721577980792252185843321929071656587299192164380647819945277165360877559422742090439752032600743044602743349396796560467717487184623957670336639 | [
[
16.453382954800002,
0,
0
],
[
-0.066883001711262,
16.380445108161375,
0
],
[
0.32791592228916405,
0.008802559880818002,
16.36703560105321
]
] | [
[
8.466492952613029,
4.121732027992062,
14.665045017383244
],
[
7.390359440454335,
14.971132236506275,
14.018874599275975
],
[
12.421692065028084,
3.532506768291355,
12.859319144859855
],
[
10.90533183853076,
3.7818084268224847,
2.9685884569134267
],
[... | [
true,
true,
true
] | H14Si216 | H7Si108 | A108B7 | [
"H",
"Si"
] | [
0.06086956521739131,
0.9391304347826087
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 230 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_150"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/9970/MD_6055490693607540182779970.json | null | {"energy-sigma": 0.34500000000000003, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1538179908087018768343328 | 1538179908087018768343328158085030200231985892217522318079102491779840666591482691690010330152943721718681316009230343488785285000632893916277479916439516 | 2025-04-17T18:06:06 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,337.931471 | [
[
-1.6048777701836625,
1.0498622635919173,
1.6184886875274624
],
[
-0.60277430213456,
-0.5256915361943925,
0.4189754958868583
],
[
1.2096628870024206,
0.06454759906231752,
1.8187536235769883
],
[
0.13763486733497488,
0.27694558111762224,
-1.396275510912492... | [
[
19.09661984086888,
7.201622922222762,
-6.502867585405858
],
[
7.201622922222762,
19.01583887707502,
4.115790105297249
],
[
-6.502867585405857,
4.115790105297249,
22.917559428318533
]
] | true | null | null | null | null | null | 3.034029 | 1.169605 | null | CO_6690709162052433636179749 | 669070916205243363617974934608847447726215831328560380515412283638266227061539587006746299629792182286395700880771653739811538346032505594240482694515725 | 10989034503334340568097627949183344408557834284773704914974492589764098077577761912573252284584147688566546657022271054370973580083725587515924765414557511 | [
[
16.3852778749,
0,
0
],
[
0,
16.3852778749,
0
],
[
0,
0,
16.3852778749
]
] | [
[
-0.583987688739311,
-2.186320397403657,
-0.9617502701451305
],
[
-0.1182689357010282,
0.07378290627067471,
-0.18810299000385203
],
[
1.226126728656642,
1.3886359146199003,
1.4047754133266768
],
[
2.639684650924265,
2.7353419031579316,
0.17081652184583251... | [
true,
true,
true
] | H7Si217 | HSi31 | A31B | [
"H",
"Si"
] | [
0.03125,
0.96875
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 224 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_diamondInterstitial_319"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/2874/MD_7146940403375359443202874.json | null | {"energy-sigma": 0.112, "force-atom-sigma": [0.125, 0.1, 0.109, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.14, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.132, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1542153507734906387622458 | 1542153507734906387622458793693015306008729380309858518120980664031526556941548933854713514544927993142650751624589760503897928944723627972103481560985209 | 2025-04-16T18:14:48 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,940.784756 | [
[
0.6259582159168672,
0.05726982834310637,
1.3825051850388432
],
[
0.35793462737069076,
-0.05362502944126445,
-0.9167322298883739
],
[
-0.09590274266258737,
-0.17677454651305707,
0.38444837965312173
],
[
0.8607844639008876,
0.8533115462878772,
-0.590475934... | [
[
-16.01138504890211,
3.5391200738030966,
-0.3043762626710927
],
[
3.539120073803097,
-4.517898643961121,
3.4448231139951906
],
[
-0.3043762626710927,
3.4448231139951906,
-6.431291385379794
]
] | true | null | null | null | null | null | 3.607021 | 1.212473 | null | CO_3403791355678809387213970 | 3403791355678809387213970221783740325384623690312628761415104050151641357910755739054532364167265571768828658175801036494192818159689030178793022414419680 | 8230689533315980405794214609878121568836441870650796201204952111921549636334816683240315641789943629482316075004301109887772176267897884439275987589766663 | [
[
10.914011036500002,
0,
0
],
[
0,
10.914011036500002,
0
],
[
0,
0,
10.914011036500002
]
] | [
[
7.017971032734377,
3.903275993082824,
8.95501153951447
],
[
9.09215700219913,
6.409765939703341,
7.500730482911882
],
[
4.681434065974238,
5.158823822721785,
3.9972347140960527
],
[
6.2464268505310825,
1.8104161507346204,
10.586263285073906
],
[
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_369"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/3810/MD_1158244980013994927303810.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.115, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.115, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.102, 0.1, 0.18, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.123, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1587140455652365134613761 | 1587140455652365134613761742727123457789617508543641131685194051586235558201771176386655405714815078060527572223350381320802764495159759829649145081473498 | 2025-04-16T16:24:36 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,353.092536 | [
[
0.16396529980807936,
0.11860714530268701,
0.15307898277204035
],
[
-0.04875998395448026,
0.046924471866426544,
-0.1184595638573105
],
[
-0.13303413147510193,
-0.0733379510413718,
0.07885631439000562
],
[
-0.07747845904893826,
0.00447115215173751,
-0.0450... | [
[
42.18112228211705,
-17.183547889046526,
-8.061768508569454
],
[
-17.183547889046526,
61.208520500075686,
-14.63302364552934
],
[
-8.061768508569454,
-14.63302364552934,
53.51227298181921
]
] | true | null | null | null | null | null | 13.753854 | 0.557179 | null | CO_2453524067951338806295153 | 2453524067951338806295153579765984952542819440260254632287875873530292312254578751407729313159985799781993027972662849933382050422443298584748186992452587 | 6840990873457487657936834295237084848421050189149069112113475038765819307286058018024352697586620069754862368051064773591870340667284051929657175849692403 | [
[
16.44185918104405,
0.09508564878519739,
0.06700225121903498
],
[
0.09464170748877679,
16.4854640817147,
-0.0027623013999503996
],
[
0.06652542538213879,
-0.0031075890749442,
16.32005484312243
]
] | [
[
7.602629527818724,
4.746138582811087,
14.731345144800363
],
[
6.970245016429722,
15.642592203649476,
14.242662786835686
],
[
11.783604532654007,
3.8409784524040074,
12.998458111444098
],
[
10.202487874727757,
4.265422504776624,
3.134722109290617
],
[... | [
true,
true,
true
] | H17Si216 | H17Si216 | A216B17 | [
"H",
"Si"
] | [
0.07296137339055794,
0.927038626609442
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 233 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_25"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/5279/MD_1940082395490095123415279.json | null | {"energy-sigma": 0.34950000000000003, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.111, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1621698051940499533076347 | 1621698051940499533076347258157739567657905232100273487808384536167401080727671303468530331242017999069900394208734295892092288988416518987600448203965135 | 2025-04-16T18:44:42 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,969.579764 | [
[
-0.566659528365632,
-0.3071810083509676,
1.7610045412022066
],
[
0.12959167856195564,
-0.7003135533334215,
0.4296538105024973
],
[
-0.16371076038138468,
0.5153603207969734,
-0.8448695790797031
],
[
0.9934326724674354,
-0.6279559647506222,
-0.499665522591... | [
[
2.2211644955530385,
-0.6716318463337047,
-2.47271200354319
],
[
-0.6716318463337047,
7.306197369573953,
-1.8199462203087466
],
[
-2.47271200354319,
-1.8199462203087466,
7.180423615578876
]
] | true | null | null | null | null | null | 1.931308 | 0.927718 | null | CO_1147327713066434308192393 | 11473277130664343081923931105974699034899680002424641173269937167082354746632451548367769565457651328278160291904747450957051171173010070627588064517916528 | 8974392238730211390871551619686521409659230212873636897351571483929978841456697648219337264950434617172183742248315469168610721074149660914144033588984015 | [
[
11.105996452100001,
0,
0
],
[
0,
11.105996452100001,
0
],
[
0,
0,
11.105996452100001
]
] | [
[
10.853612682726029,
8.016363769108041,
6.344167201304701
],
[
10.858210565257199,
4.72311374716328,
1.5728423235428541
],
[
10.280432205833147,
5.844808282828929,
7.306768337794017
],
[
4.753033301605238,
4.220900587599318,
0.33013796113476984
],
[
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_181"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/3032/MD_7437601252283420792583032.json | null | {"energy-sigma": 0.108, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1631423746652872653049849 | 1631423746652872653049849595903974333000633997244603704965317356990361112720305592935030165920793611003873236654247636951709826864798115246637102059363614 | 2025-04-16T16:08:27 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,335.688179 | [
[
1.4010515961551995,
-0.26042725787779897,
1.8173276885664342
],
[
-1.486903888121328,
0.05822550819060541,
0.832091699859631
],
[
0.8231144285238021,
0.835043328767161,
1.5013437298203436
],
[
-0.8496826882390202,
0.555845202278557,
-0.1747976236323952
... | [
[
13.013813267191102,
-3.3685661902040285,
14.524417290136315
],
[
-3.3685661902040285,
11.729395942868702,
-0.6906772404375167
],
[
14.524417290136315,
-0.6906772404375167,
16.362184216446668
]
] | true | null | null | null | null | null | 3.201971 | 1.1719 | null | CO_1194083581932628740756838 | 11940835819326287407568382662787633204466967026260178630752350413111106738449538583706140741003361093616907328360762065402802073159446115241505034551658258 | 11968791602510317244960870865325479087053800466343291149708607317204638691383423939118205622901011883477128959883046429456783730123808226173228286018162659 | [
[
16.3852778749,
0,
0
],
[
0,
16.3852778749,
0
],
[
0,
0,
16.3852778749
]
] | [
[
-0.7508717438951674,
-0.5473174368552848,
-2.4458140431084487
],
[
0.0964273602937865,
-0.09159370332069101,
-0.1519570670118226
],
[
1.3066767546896505,
1.3274860575907734,
1.1508199915436017
],
[
2.9052736199985194,
2.580238862794128,
-0.08181169242937... | [
true,
true,
true
] | H7Si217 | HSi31 | A31B | [
"H",
"Si"
] | [
0.03125,
0.96875
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 224 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_interstitial_69"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/6011/MD_3652697812338430421506011.json | null | {"energy-sigma": 0.112, "force-atom-sigma": [0.115, 0.1, 0.1, 0.1, 0.101, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8240505540624652108835736 | 8240505540624652108835736840577182316486027817158310149831832928025751733365124787089312828414094720584314213550795139661061448261400922358661466645776401 | 2025-04-16T21:13:01 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,926.133944 | [
[
0.6141642987028159,
3.0177680207854842,
-0.8059345598851047
],
[
0.6147615664686862,
-0.3932544153746289,
1.0883987614618926
],
[
-0.16713470133622588,
-2.7335942912813294,
0.5322655953874791
],
[
-1.60799369272115,
-2.8783125537733123,
1.200689729435104... | [
[
120.378767729002,
-5.106339067994291,
3.6813343086234016
],
[
-5.106339067994291,
110.24127177255573,
0.8857670578260533
],
[
3.6813343086234016,
0.8857670578260533,
124.02121470337939
]
] | true | null | null | null | null | null | 5.396524 | 2.106434 | null | CO_6175070573922141716661098 | 6175070573922141716661098327150065558483767288753091063649814090427597868101705755992179695223060841386672681740781845821815144540687678227615415745847306 | 13352807002012964828791188627442504623374431976149685632399815547519501885834770378986541018044329672658738131070525809018060848067472023973237867128622374 | [
[
9.799987616100001,
0,
0
],
[
0,
9.799987616100001,
0
],
[
0,
0,
9.799987616100001
]
] | [
[
34.717994728089984,
23.33898410734587,
-10.956836954230143
],
[
25.64845898894361,
5.7594331220067385,
10.234754266700662
],
[
3.132213241932186,
-5.380124601325587,
8.374765617102963
],
[
27.85263300360636,
7.661679318205061,
37.769946071446306
],
[... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_305"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/9735/MD_4253121387665046812549735.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.159, 0.1, 0.139, 0.175, 0.14, 0.117, 0.231, 0.166, 0.1, 0.1, 0.1, 0.142, 0.1, 0.1, 0.1, 0.1, 0.1, 0.12, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.27, 0.158, 0.1, 0.138, 0.125, 0.237, 0.181, 0.1, 0.112, 0.1, 0.1, 0.1, 0.1, 0.1, 0.161, 0.114, 0.1, 0.166, 0.1, 0.1, 0.1, 0.134, 0.157, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8234954428688909788223098 | 823495442868890978822309823327801110270066143120709738940761882040065980027016828704145081770597473847639985319500868006375127937662454025885913569394016 | 2025-04-16T20:39:54 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,955.421499 | [
[
-0.2405808959115759,
-0.5547378272171694,
-0.5482331878677267
],
[
-0.5133787699267354,
0.5951481466444687,
0.25910339574845465
],
[
1.840537827623007,
2.7705122783522715,
1.4149499630737918
],
[
0.3532973818152716,
-0.03276873730528727,
2.01640811639496... | [
[
-7.408074110309964,
-1.652667127495296,
3.299045567290838
],
[
-1.6526671274952958,
10.640459587983411,
6.533946520044188
],
[
3.2990455672908383,
6.533946520044188,
-2.983353444763198
]
] | true | null | null | null | null | null | 5.750499 | 1.684163 | null | CO_1252101385219697342049385 | 12521013852196973420493854892033318638508385285068273083920665907540097093460624472174067250857498397107034259751193996857376298797064400765019806957073105 | 2271638804056455609581234642801557046901020752717007034628936807686153492126184130475788465009221104291808727671450314356637086562045615973575663526357783 | [
[
11.105996452100001,
0,
0
],
[
0,
11.105996452100001,
0
],
[
0,
0,
11.105996452100001
]
] | [
[
0.12307998448110784,
8.150968446107495,
6.384326484475494
],
[
11.100798845760417,
4.748013391208889,
1.2973580815485137
],
[
10.04129789022653,
6.238171571165858,
7.262288822003356
],
[
5.077506093949791,
4.39945169255973,
1.0694008407712898
],
[
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_208"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/1055/MD_1585584830064142442411055.json | null | {"energy-sigma": 0.108, "force-atom-sigma": [0.1, 0.1, 0.181, 0.102, 0.101, 0.121, 0.1, 0.1, 0.1, 0.1, 0.1, 0.108, 0.1, 0.1, 0.1, 0.1, 0.1, 0.103, 0.1, 0.157, 0.1, 0.1, 0.1, 0.1, 0.16, 0.1, 0.1, 0.116, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.12, 0.124, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.161, 0.1, 0.123, 0.1, 0.1, 0.1, 0.1, 0.1, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8238684468480098238366057 | 8238684468480098238366057693195249449843754557605033365305746330632261835016797086487813966407392776938338052384925514153946568667692256058347083747170330 | 2025-04-16T20:34:49 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,929.408543 | [
[
-0.6711952713616806,
0.4405121024905467,
1.975393844327966
],
[
0.862404517363113,
0.34764120722147784,
-0.11944712541077937
],
[
0.19818311207180206,
0.4499573149946426,
0.8079461926875885
],
[
-0.15276659347564236,
0.4834269356102023,
-0.45119555931682... | [
[
-33.587778879131434,
3.37560291026809,
-1.7195967729701653
],
[
3.3756029102680905,
-35.68891946613503,
-2.119687855741344
],
[
-1.719596772970165,
-2.119687855741344,
-39.019479009468625
]
] | true | null | null | null | null | null | 2.836395 | 1.272713 | null | CO_3580087329157124881065532 | 3580087329157124881065532725626866095235774595965146031341420360257480517494210628134502470700624810844751309350322906217682229385478142454783814191559038 | 5866055526759071494357239950749662650148179058066479639655824278642640084972730845697292195518141212262085312090950889179308781100487438537178616608446076 | [
[
11.2999927403,
0,
0
],
[
0,
11.2999927403,
0
],
[
0,
0,
11.2999927403
]
] | [
[
1.605163968759615,
6.57922867316309,
3.583035598072545
],
[
8.306726363329194,
11.092999473283186,
2.358545784748156
],
[
5.713423229401304,
5.009139881869366,
3.716793612139476
],
[
9.712987859874048,
8.680733523047643,
2.792375106033754
],
[
4.... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_201"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/8109/MD_1655379629080986536578109.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.107, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.127, 0.107, 0.1, 0.1, 0.1, 0.1, 0.1, 0.101, 0.1, 0.1, 0.1, 0.127, 0.1, 0.1, 0.1, 0.1, 0.14, 0.1, 0.1, 0.1, 0.1, 0.1, 0.126, 0.1, 0.1, 0.113, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8276479611067129811896659 | 8276479611067129811896659858856844364026002247573427994158030187061262047149152414229844913958933323593124053161150422206193765904197711083535581530680403 | 2025-04-16T21:38:17 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,280.808871 | [
[
0.2922876236734779,
-0.3634938712939149,
0.15169161434128844
],
[
0.00394227578738305,
-0.01968361099945765,
-0.1611365697348524
],
[
0.35011846719744055,
-0.2154527122861727,
0.4392193507355762
],
[
0.11757664629037165,
0.07008910235883267,
-0.369331308... | [
[
41.20575420046619,
-2.3693510140694425,
13.301407648712974
],
[
-2.369351014069442,
31.369723885256132,
13.011283034745288
],
[
13.301407648712974,
13.011283034745288,
50.81613203814582
]
] | true | null | null | null | null | null | 13.095707 | 0.674095 | null | CO_1330047911087346676399489 | 13300479110873466763994891535689076917363704208550318025437784620713464248083189253380809603839024713552880858978615128819306285072390217037063292151721398 | 11482163202207495895657057466511177052859563890336631907713403260631187740682177363879247111638716431193364681304476004810029152964767509927523547996374198 | [
[
16.368807912406446,
0.0024389621347970995,
0.0440813760336147
],
[
0.0024062243880212998,
16.4768261078932,
0.1835114395517469
],
[
0.0440977449070026,
0.183658759412238,
16.274228561971164
]
] | [
[
33.67276137702693,
0.27832813865115763,
23.850049263823635
],
[
32.22791693459845,
11.464668892081527,
23.312891588500985
],
[
37.11028862709214,
-1.0985494676960834,
20.42846202266356
],
[
37.80130225404967,
0.15952776626379583,
11.765564796472582
],
... | [
true,
true,
true
] | H12Si216 | HSi18 | A18B | [
"H",
"Si"
] | [
0.05263157894736842,
0.9473684210526315
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 228 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_7"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/3897/MD_1184387660440775346323897.json | null | {"energy-sigma": 0.342, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1648206446644156478944115 | 1648206446644156478944115372990370712846863151419303780443491302513287407242597472501931301473871699950766074187066756442199580918836484191984838430146625 | 2025-04-16T17:10:24 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,937.523904 | [
[
0.21424866366474735,
0.885135145277478,
-0.08779527625656444
],
[
-0.5276005818946023,
-0.2949859987069733,
0.11189707463816456
],
[
0.2507552738844659,
-0.3046261009943365,
-0.4367963410818686
],
[
-0.6103413222022877,
-0.9727992951627151,
-0.9472533069... | [
[
-12.682344277962192,
-7.307417568911489,
9.769881215540758
],
[
-7.307417568911488,
-25.52463529787704,
-4.0464138449215845
],
[
9.769881215540758,
-4.0464138449215845,
-7.443491662811506
]
] | true | null | null | null | null | null | 4.651159 | 1.375636 | null | CO_7230430186876462377668442 | 7230430186876462377668442731086145502164530259715661986437395683207861359102199149612601235742319327259640488544657061858465008766383671018561472233422284 | 10300573721994535481648555080295485532562975402617512607345004707490471540269562531680453921144484023315966538146947238380109652838791548585469118152609663 | [
[
10.914011036500002,
0,
0
],
[
0,
10.914011036500002,
0
],
[
0,
0,
10.914011036500002
]
] | [
[
0.7812914854599927,
2.3567388011887007,
5.375303231630762
],
[
3.3694607992765726,
8.029154155266102,
2.342135854421864
],
[
1.0850087673859221,
9.901299952423166,
2.3238330579136535
],
[
2.48973693967949,
0.845256321342712,
7.457292718986612
],
[
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_362"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/3021/MD_6234974703356827725863021.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.143, 0.1, 0.1, 0.1, 0.1, 0.1, 0.147, 0.1, 0.1, 0.1, 0.1, 0.155, 0.187, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.233, 0.1, 0.1, 0.1, 0.1, 0.125, 0.1, 0.1, 0.123, 0.1, 0.1, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8305714057155094883770099 | 8305714057155094883770099638265877080043256349146279238541795850838910078095105903837643201811044128497318451510026230046551107404882193423018201608793343 | 2025-04-16T18:52:57 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,366.839436 | [
[
0.16095093593073773,
0.07899901073527384,
-0.03922426854311506
],
[
-0.004564997495922914,
-0.023562380485433042,
0.15006127645778256
],
[
-0.031079778220481993,
-0.4083702006623115,
-0.029824821713717715
],
[
-0.12427746097574158,
0.10960673401897664,
-... | [
[
14.963459460066526,
-2.4560824574215365,
14.756759451273624
],
[
-2.456082457421537,
41.27920763834712,
8.081565049667566
],
[
14.756759451273622,
8.081565049667566,
44.94306661773503
]
] | true | null | null | null | null | null | 0.868588 | 0.226745 | null | CO_4070315312692996957536485 | 407031531269299695753648546243332809675065514380715772883651049830088087514504762108339091399355505541670271719978244140125422966730389511835052757439029 | 4099013760103774095910642895976176072974286014016684490524990431756823630276895336625614508274678339161059470416873158388893246753680814816363039105394538 | [
[
16.5572074822,
0,
0
],
[
0.094127724536307,
16.379515531501028,
0
],
[
0.355566030680245,
0.032932285682095795,
16.276629044206636
]
] | [
[
8.486669888925066,
4.224169148941512,
14.653544207654802
],
[
7.888361950789783,
15.151371420742858,
14.020952915706877
],
[
12.55476252153562,
3.458671496813219,
12.791009036495389
],
[
11.090684827039093,
3.726818783428944,
2.971755483455933
],
[
... | [
true,
true,
true
] | H17Si216 | H17Si216 | A216B17 | [
"H",
"Si"
] | [
0.07296137339055794,
0.927038626609442
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 233 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_151"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/8142/MD_5471949983430239421488142.json | null | {"energy-sigma": 0.34950000000000003, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8330483500484205521885101 | 8330483500484205521885101666617855554089084885244543979491559970947094084693011038165220687523853397361646363277725968372987821069023753666128414295100270 | 2025-04-16T19:01:02 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,936.027168 | [
[
-0.676604105623676,
-0.002190581732766163,
1.052031505150526
],
[
-1.8239467421026236,
0.3564495569377732,
-0.38528476021376595
],
[
-0.6725484440916744,
-0.7257638964554393,
-0.8714442665582216
],
[
0.18942978400935795,
-1.1422881005300682,
-0.131239499... | [
[
-13.429291879125289,
-4.828932426464267,
-5.398182906219917
],
[
-4.828932426464266,
-18.098514752151097,
3.5546783465302747
],
[
-5.398182906219916,
3.5546783465302747,
-9.94876439669144
]
] | true | null | null | null | null | null | 3.317275 | 1.269261 | null | CO_5501898597681508098638619 | 5501898597681508098638619440984100543000375902990855847228478177619895942181397454983249997380071814340207346154048530977467150441040988259103215439321913 | 1696137557721495599288909601480528109025718706224977924231377200483612255759497950946686958367404146046493719978796756046394265443028079885267690198180232 | [
[
10.7504953435,
0,
0
],
[
0,
10.7504953435,
0
],
[
0,
0,
10.7504953435
]
] | [
[
5.492578577928959,
5.749386410694488,
9.31057399719161
],
[
3.7871737491128368,
4.890916355534639,
3.407702764477974
],
[
10.616318411117778,
9.70158026333005,
5.910321325986683
],
[
8.468616702879379,
6.93698288079559,
1.7701228107839926
],
[
10... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_358"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/4025/MD_1506363176963391394124025.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.163, 0.1, 0.1, 0.1, 0.105, 0.1, 0.156, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.122, 0.1, 0.1, 0.1, 0.1, 0.118, 0.166, 0.1, 0.1, 0.129, 0.11, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8334353250578571134464152 | 8334353250578571134464152647985316946080291625097656932224778656403690128269220371122616744189284918399607886957893642757601412869015446927290322651584211 | 2025-04-16T16:09:54 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,822.03693 | [
[
-0.32233021800781214,
0.035170406784837585,
0.36115802211056036
],
[
1.460321487326849,
1.276464059877848,
2.2792391006365733
],
[
-0.1619261561786699,
0.31265077780905065,
0.4103916036650119
],
[
-0.03156211757854178,
-0.6506099737264469,
-1.19504229659... | [
[
7.945408090032583,
-1.1706289655892355,
-0.4319054449653833
],
[
-1.1706289655892355,
3.7632417049032987,
-2.23151146565448
],
[
-0.4319054449653832,
-2.23151146565448,
6.174123737865806
]
] | true | null | null | null | null | null | 2.992796 | 0.691985 | null | CO_1311985142087112357524631 | 13119851420871123575246316233598098035155419081533778006549155587028555349685165708058617670535484632421989030781237157023395767923389778175522950234143552 | 10992382832784828930949391388232655044882093008858247774323390868083790755887681475598477049058399397617470591724645274808464816676073832899765120201967831 | [
[
10.8739523376,
-0.0011635129001232,
-0.0018811937544048
],
[
-0.0011635129001232,
10.870255193805216,
0.001957311420768
],
[
-0.0018811937544048,
0.001957311420768,
10.873289026507408
]
] | [
[
6.859260862282002,
9.546112269750989,
9.59290832363585
],
[
1.2605281280887999,
1.148217598765132,
1.1860132823001621
],
[
2.7588619820342752,
2.687429901733347,
0.10878084439488289
],
[
4.188455058882378,
4.099241891719006,
1.5300346871952808
],
[
... | [
true,
true,
true
] | H5Si63 | H5Si63 | A63B5 | [
"H",
"Si"
] | [
0.07352941176470588,
0.9264705882352942
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 68 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_vacancy_120"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/5186/MD_2147232969783521965515186.json | null | {"energy-sigma": 0.034, "force-atom-sigma": [0.1, 0.15, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.119, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1760804793610367091439100 | 1760804793610367091439100442812218087327534396072492507362188081844366241676015131864664752176733237725337609675437650900041173878329136935420955563926751 | 2025-04-16T16:29:57 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,953.872368 | [
[
1.3971304034314418,
0.587826410024283,
-0.4396009027650862
],
[
0.2677610786929893,
0.6330722072271848,
0.49973314266111346
],
[
-0.6068659591410436,
-0.3074314340091501,
-0.17043497212516795
],
[
-1.1541869188411817,
0.18799536435124733,
1.3036393575591... | [
[
8.9526158065025,
7.743924630603523,
9.905985121103354
],
[
7.743924630603524,
5.180644072349508,
-1.3231458033774415
],
[
9.905985121103356,
-1.3231458033774415,
12.767350808065027
]
] | true | null | null | null | null | null | 8.026503 | 2.108332 | null | CO_1167793546234257641138270 | 11677935462342576411382700906230114399351966351877703058291220733376182556282846597852676468855138178857851428080090005444992384379361744356308475110699330 | 11252468218207354788093004362663133432186751683259549340148910546144612709477033589469268644973091138402633712714825782427468518781120735403036117298841609 | [
[
11.105996452100001,
0,
0
],
[
0,
11.105996452100001,
0
],
[
0,
0,
11.105996452100001
]
] | [
[
-0.4224043584595263,
-3.189283457357718,
-4.600361389577509
],
[
-0.38511153297301964,
4.441741105850036,
1.4982222439808395
],
[
-0.9213145946786337,
-5.297996773312268,
-3.775696729023276
],
[
5.032846661016606,
4.0222909424467685,
0.8619719238361278
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_20"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/5043/MD_1081661648585617566645043.json | null | {"energy-sigma": 0.108, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.163, 0.129, 0.1, 0.123, 0.113, 0.105, 0.13, 0.1, 0.1, 0.1, 0.106, 0.1, 0.1, 0.34, 0.1, 0.1, 0.1, 0.268, 0.1, 0.129, 0.1, 0.1, 0.1, 0.1, 0.164, 0.1, 0.1, 0.1, 0.1, 0.1, 0.115, 0.1, 0.401, 0.1, 0.1, 0.139, 0.1, 0.119, 0.1, 0.1, 0.1, 0.101, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8357680148722979432609890 | 8357680148722979432609890683563429741603041298844744060833098722386486500632516804813675489560541012080367888364337297112623020008660693826230619496968605 | 2025-04-16T16:28:27 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,968.520405 | [
[
-0.02698709277187028,
0.2591170226066514,
-0.1597851967785826
],
[
0.009939121836096429,
0.046606426138324226,
-0.056156282628950234
],
[
-0.1960552653088475,
0.13587340308014142,
0.061833797396901216
],
[
-0.3597516275004394,
-0.08427260485742956,
0.001... | [
[
-35.85054566513532,
-6.279575272633732,
-10.5494214970427
],
[
-6.279575272633732,
-29.12848555261558,
12.355130589152358
],
[
-10.549421497042701,
12.355130589152358,
-21.96923981984919
]
] | true | null | null | null | null | null | 0.774976 | 0.285426 | null | CO_2641132848281489937083309 | 2641132848281489937083309771214122828513369740990886754539352417952640529636193258131754406326506464463793094433688206108645540873615030651351815309903644 | 11503097802637721456606457420223090982253274251718016989034606866771543615105018645539546153483741523124042229896388152801449308878566025821961692860644703 | [
[
11.2999927403,
0,
0
],
[
0,
11.2999927403,
0
],
[
0,
0,
11.2999927403
]
] | [
[
10.906142793329584,
8.23726530795457,
6.428328570109124
],
[
11.253391570239003,
4.723283965517997,
1.4917685416107045
],
[
10.528982935636591,
6.054411810332597,
7.200999473705357
],
[
5.090714529461592,
4.459519534973914,
0.4430184753820096
],
[
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_176"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/9913/MD_1862805301756330959029913.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8375015715417244101794407 | 8375015715417244101794407315836384945944593091504212191098314280848730255320832887012896285643600500314192496522538158743129005884886544355786474520224252 | 2025-04-16T16:55:24 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,382.821902 | [
[
-1.7762645654983495,
0.09047976732133105,
1.0083813359093081
],
[
-0.8869125503852964,
1.4393402394723127,
1.1153328894641679
],
[
-0.2002844764499591,
-1.784937675074805,
0.5779937319484407
],
[
0.18529236132817564,
0.12331406781228209,
0.67413173074782... | [
[
56.099815990530004,
1.720432050389877,
5.718619209746633
],
[
1.720432050389877,
50.094458105718395,
-14.518669533219738
],
[
5.718619209746634,
-14.518669533219738,
28.508286018080145
]
] | true | null | null | null | null | null | 3.639236 | 1.439456 | null | CO_7762757401339289069599203 | 7762757401339289069599203565632147724878359255810105173438665958144673825592022067432936429989011318051512039152894229378534631520650884806718944846690304 | 5602654053138811455947516236940823326098302266628746708610106617293677304679041769519502185629038543925830380858790786615467369885862804716110103436342870 | [
[
16.340456583,
0,
0
],
[
0.08532986427642601,
16.528061365029426,
0
],
[
0.14668827874559104,
-0.063629737934202,
16.286336990797107
]
] | [
[
5.565709844370364,
3.572932338429815,
14.443805081000267
],
[
7.123419425697222,
14.35337045808731,
14.20931462689724
],
[
11.515752129709863,
3.1819607699510075,
13.614765480079129
],
[
10.48962211171287,
2.6133717065063062,
2.643111337487366
],
[
... | [
true,
true,
true
] | H20Si216 | H5Si54 | A54B5 | [
"H",
"Si"
] | [
0.0847457627118644,
0.9152542372881356
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 236 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_242"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/9415/MD_1142583282077948232049415.json | null | {"energy-sigma": 0.354, "force-atom-sigma": [0.102, 0.101, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.108, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.102, 0.1, 0.1, 0.1, 0.1, 0.133, 0.1, 0.1, 0.1, 0.14, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1790840489579356675047474 | 1790840489579356675047474083007392978919602638869405637445273591262439510562185627007421055500934568856870006240972117689733955674524608735495232924480384 | 2025-04-16T16:44:56 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,954.776814 | [
[
0.8116275012849764,
0.902200856839961,
-0.6369854295244503
],
[
0.34276047799224074,
0.6199194608514352,
-0.08980716616958032
],
[
1.708563762871402,
-0.7054873885691555,
-1.347440964903728
],
[
0.4557826683185021,
-0.33546599508844865,
4.98156335190373
... | [
[
3.910323481654436,
6.400654936680419,
-5.922712536220887
],
[
6.400654936680419,
-1.1017830073751322,
4.222243785112235
],
[
-5.922712536220887,
4.222243785112235,
7.3552819944403804
]
] | true | null | null | null | null | null | 5.013606 | 1.714998 | null | CO_1039097425329324892579756 | 10390974253293248925797569340250324422552248558485985724679708943829073616952281212505490928157929525032840120510379592495675525611783036833517457283829952 | 6878584350795506625888008726429121140361780410776306135204874866387997294315480160572375480606925898845477933518158198208336441816885677511919455282321130 | [
[
11.105996452100001,
0,
0
],
[
0,
11.105996452100001,
0
],
[
0,
0,
11.105996452100001
]
] | [
[
-0.5510817651524925,
-2.8777313812855367,
-4.585629285283798
],
[
-0.13989890550816808,
4.41534548408233,
1.3852587116679496
],
[
-0.8688254342467188,
-4.98598268778768,
-3.849199545342209
],
[
4.803928751546277,
4.428723767408529,
0.0026987571378603004
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorphous_268"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/3037/MD_1049935943742144274313037.json | null | {"energy-sigma": 0.108, "force-atom-sigma": [0.1, 0.1, 0.114, 0.251, 0.109, 0.1, 0.121, 0.1, 0.157, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.132, 0.173, 0.1, 0.1, 0.1, 0.123, 0.1, 0.1, 0.109, 0.121, 0.211, 0.1, 0.11, 0.138, 0.129, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.109, 0.1, 0.169, 0.1, 0.117, 0.1, 0.1, 0.1, 0.... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1797585574955080587396712 | 1797585574955080587396712518208409492965568933565855035682555655504776615995444252223777760713965995332309232850502642843644300056921535211927681599875447 | 2025-04-17T18:37:27 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,819.348411 | [
[
0.5275203634086137,
-0.12711930368610125,
-0.6021104427408976
],
[
2.230062340509697,
0.6150847544074289,
1.7415327892811292
],
[
-0.16438361864366743,
0.2644214699926489,
-0.6664731793306965
],
[
-0.302256056110224,
-1.4809916314376474,
0.46130051744607... | [
[
10.093630889993468,
-1.279407844335,
2.4950813495610613
],
[
-1.2794078443349999,
7.759065653743811,
1.9014077834166836
],
[
2.4950813495610613,
1.9014077834166836,
10.84546003837114
]
] | true | null | null | null | null | null | 6.58684 | 1.093741 | null | CO_3465472298590005866154046 | 3465472298590005866154046205184270027041954718881153840426652583104232250545919562489684494028736954858524744121154486357361247065476909131416845405996219 | 6567825849316078550241107836990174150416882645181445009826114127320871813461536901264339652944221238985776636345655297012032899503716793709697575544030650 | [
[
10.868892549324533,
0.022716053576249,
-0.0109558765573488
],
[
0.022672577875624603,
10.868990369650938,
0.004608424266186401
],
[
-0.0109558765573488,
0.0046192931913425,
10.881489633580452
]
] | [
[
6.988660183176457,
9.540578381254724,
9.734602824893813
],
[
1.409243097889614,
1.3402884629142844,
1.4693026045171913
],
[
2.966881804720493,
2.6615563068053936,
0.22136413797674193
],
[
4.3740511116903225,
4.194638851031096,
1.473013255565484
],
[
... | [
true,
true,
true
] | H5Si63 | H5Si63 | A63B5 | [
"H",
"Si"
] | [
0.07352941176470588,
0.9264705882352942
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 68 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_vacancy_100"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/7752/MD_6191687892643564764657752.json | null | {"energy-sigma": 0.034, "force-atom-sigma": [0.1, 0.145, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.281, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1835691677396996691995545 | 1835691677396996691995545535752051027355452060646217678355360982143674547249344704552450783616458162840748948462720583127894239376748350441692905043712931 | 2025-04-16T18:10:42 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,321.19674 | [
[
2.9022608571672994,
3.327979333866778,
1.5323656581711222
],
[
0.4155595253585095,
0.2754111454625579,
-0.28865490896664064
],
[
-0.3728274978271165,
0.0772254622854357,
-0.7156689656369418
],
[
0.6517813693103064,
0.6226368620642999,
0.16485438802778654... | [
[
42.264317187544314,
-5.224172917704958,
5.571386854939741
],
[
-5.224172917704958,
40.903398192175786,
-17.12922090358264
],
[
5.571386854939741,
-17.12922090358264,
42.59157630080008
]
] | true | null | null | null | null | null | 5.643662 | 1.155206 | null | CO_3901893761135767515611714 | 390189376113576751561171489568733784708999090047594367655834015784793457987130238207963306211812219965395946348684565866972422307019884451861358758526292 | 2222252449112325951445078847203831183032468688056736592663351922213873634032328914395003561386044911954741362623171030608922557255317944013299060219246196 | [
[
16.3199774331,
0,
0
],
[
0,
16.3199774331,
0
],
[
0,
0,
16.3199774331
]
] | [
[
-2.754306271406854,
-0.2687084284359915,
-0.0143942200959942
],
[
0.0928117116620397,
0.0601717567958397,
0.0173644559888184
],
[
1.4404664881551383,
1.3564675643069726,
1.523796292928547
],
[
2.7767136004225,
2.6279406861423604,
0.0327868346630979
],
... | [
true,
true,
true
] | H6Si217 | H6Si217 | A217B6 | [
"H",
"Si"
] | [
0.026905829596412557,
0.9730941704035875
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 223 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_interstitial_89"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/0001/MD_5475868963330718563910001.json | null | {"energy-sigma": 0.1115, "force-atom-sigma": [0.234, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.101, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.101, 0.111, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.105, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8449100370615348289935886 | 8449100370615348289935886295629361854259929480972644383507411043499896914523933977296755850938879183808001240779453814848954698788606893332485100453731929 | 2025-04-16T22:04:30 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,308.470248 | [
[
-0.07645233091566715,
0.05933005503614103,
-0.0556433471175807
],
[
0.07467441158678476,
-0.07639139571957965,
0.07599698816346895
],
[
0.08022362819926036,
0.9263443071277473,
0.4446456685137487
],
[
0.06961113387981716,
0.13957039541998234,
-0.24631600... | [
[
29.079168911726775,
5.580932417877368,
7.17664168684956
],
[
5.580932417877367,
43.464852473628376,
8.833101308701407
],
[
7.176641686849561,
8.833101308701407,
60.43850106820316
]
] | true | null | null | null | null | null | 7.282663 | 0.460365 | null | CO_5681062182591019236006197 | 5681062182591019236006197543265419866348048886961536478545137012330554092729949667585573589412819239610264556040931725223501925477760947286704935554375722 | 4945527990168406285381216743936360528543998377189948660666785327824450601721050985629535021871186061714762352254870282732053217153697184434579795205102287 | [
[
16.423376783026235,
0.06730387300719061,
0.05051896373111721
],
[
0.06712321351400391,
16.441524850296357,
-0.028429234791470703
],
[
0.0501740683350335,
-0.028921942500161703,
16.3360525534559
]
] | [
[
7.530845171335547,
4.711836082009308,
14.76943583818394
],
[
6.872137666150432,
15.694824675416113,
14.16129985221887
],
[
11.721798875511874,
3.774164041599466,
13.026467537458267
],
[
10.222998449264141,
4.23183366276642,
3.159704973372862
],
[
... | [
true,
true,
true
] | H14Si216 | H7Si108 | A108B7 | [
"H",
"Si"
] | [
0.06086956521739131,
0.9391304347826087
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 230 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_26"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/2257/MD_1154086857397948118932257.json | null | {"energy-sigma": 0.34500000000000003, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.212, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8435229192978618600269306 | 8435229192978618600269306058118396624864169280461929991232804077486537575195270213000191408343962397128985208485417266458006696330245678656949289987976773 | 2025-04-16T15:44:08 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -46,785.961211 | [
[
-0.8510872830754171,
1.2844763953870255,
0.6199557134364494
],
[
-0.8496569771858187,
-0.7709605855467263,
-1.0970284193584376
],
[
-0.05658282900156281,
0.06831966767750677,
-1.2244683398779614
],
[
0.4695825619033329,
-0.4718903860386979,
0.23494606149... | [
[
-21.911096441783485,
-12.671579307960434,
19.062315770147286
],
[
-12.671579307960435,
-68.68351025829122,
25.368518681247004
],
[
19.062315770147283,
25.368518681247004,
-40.415490774755725
]
] | true | null | null | null | null | null | 5.351394 | 0.703899 | null | CO_1249220047058729051649648 | 12492200470587290516496489404658455036957155193011136468388520343127907034247894383677380611023661755673384844526776874549288714889206261050551256970845223 | 7562961086071947039630550989859260606965031540045960251102083048862557967220792408201831665821864826107241232093384389935897201943707056437675324698212633 | [
[
16.2899730972,
0,
0
],
[
0,
16.2899730972,
0
],
[
0,
0,
34.69515033115213
]
] | [
[
16.19158165969291,
16.095568558258016,
34.44225827280196
],
[
16.289826487442124,
2.7150498161103243,
2.71501397816951
],
[
2.715033526137227,
16.289826487442124,
2.715054703102253
],
[
2.0308220761086324,
3.1562148675286945,
0.18211049624552797
],
[... | [
true,
true,
true
] | H38Si432 | H19Si216 | A216B19 | [
"H",
"Si"
] | [
0.08085106382978724,
0.9191489361702128
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 470 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_interface_288"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/9191/MD_3034183541112469372209191.json | null | {"energy-sigma": 1.41, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.196, 0.1, 0.1, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8444954660884283098969572 | 8444954660884283098969572152810795080733165166594655675232664084779085725661582819450775600348306092118283972381769867491583087843962024128163074952206442 | 2025-04-16T17:26:14 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -12.618154 | [
[
0,
0,
0
]
] | [
[
-0.117524,
0,
0
],
[
0,
-0.117524,
0
],
[
0,
0,
-0.117524
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_1118044740517698672124776 | 11180447405176986721247764550857166691846717307511928918832842378488297340461051833320786304697521680266036776724757737761042387698269799484086651017047176 | 12205606652161689750005063903664906487125224919388145834165045882389143554164574060037454588207978001380800835601793757425076657074889997745222706229492329 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
20
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | H | H | A | [
"H"
] | [
1
] | [
1
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"training_structures_isolated_atom_1"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/8657/MD_1314307186686253415218657.json | null | {"energy-sigma": 0.0001, "force-atom-sigma": 0.01, "virial-sigma-alternate": 0.01, "virial-sigma-paper": 0.01, "hash": "13143071866862534152186579131622872798075501965737504812004405437464233406262868084804228009393098571806528748800406714050310747314939281818756097220641839", "id": "MD_1314307186686253415218657"} | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_1862847569016448579773473 | 186284756901644857977347316135904009426990273853892760860192089506725919461314428428393690768895972292901111581306997987547485999027053979946740552043569 | 2025-04-16T21:26:02 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,339.136066 | [
[
-1.5915766710309405,
0.5117324911902444,
-0.3343035983732097
],
[
0.10976665676988984,
-0.09291768938589545,
0.6536996709896689
],
[
-0.40523062395587867,
-0.02277150848895549,
-0.008710904824661692
],
[
0.10999574225391504,
-0.9348304973474281,
0.611226... | [
[
44.882390093590494,
0.411069373967617,
1.819879946885761
],
[
0.411069373967617,
42.55565761763786,
-1.9435998555556258
],
[
1.8198799468857607,
-1.9435998555556258,
42.835025153344006
]
] | true | null | null | null | null | null | 3.263009 | 1.129096 | null | CO_6421959353756115537897544 | 6421959353756115537897544892899355188715045300900925008231194235522408564097748863620880252639474488057092295734598672754867322635850868435287808108948591 | 9559927631334326923001087776412267279257732448532884897977283952069343559022318870875124502913245124340229707789257526842853151988221058930026942627563659 | [
[
16.3199774331,
0,
0
],
[
0,
16.3199774331,
0
],
[
0,
0,
16.3199774331
]
] | [
[
-3.6165559591072594,
-1.5933193967935528,
1.4367781732552578
],
[
0.1320938973435114,
0.13135949835902191,
-0.1578305017555101
],
[
1.5608752816565503,
1.4271493865697287,
1.236254610534758
],
[
2.8265874514580536,
2.835285999429896,
-0.1605232980319716
... | [
true,
true,
true
] | H7Si217 | HSi31 | A31B | [
"H",
"Si"
] | [
0.03125,
0.96875
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 224 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_interstitial_61"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/5694/MD_1093654111152774002885694.json | null | {"energy-sigma": 0.112, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.163, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8478090605742644780878250 | 8478090605742644780878250200332833650583783660214578649103736450941726557912231381729618832023874204443103763036113652871962722158416577369384304679838492 | 2025-04-16T20:30:11 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,324.705139 | [
[
0.7547898757461871,
-0.12739209796056894,
-0.26561729107704984
],
[
-0.0943109713588837,
0.3310820034070642,
-0.23620744576200403
],
[
-0.7305605505407076,
-0.1966833863385597,
0.258118662410838
],
[
0.06668187358857244,
-0.3492098385773002,
-0.225023908... | [
[
-64.51216331673216,
-13.50498773827171,
-14.13096653594878
],
[
-13.504987738271709,
-54.912475561387694,
-3.3883626532326447
],
[
-14.130966535948778,
-3.3883626532326447,
-38.431059604483735
]
] | true | null | null | null | null | null | 3.352947 | 1.145524 | null | CO_5945463937874979038083521 | 5945463937874979038083521462691559457725365124143009534687696764496439099954366914449769008023028006577581258332908933838642842458975381664161798909585730 | 4618709411216073692521626597866055668101401417563937891284251882839206197875645368782035275849560328878575236346348371417460615402215255272427488987373934 | [
[
16.340456583,
0,
0
],
[
0.08532986427642601,
16.528061365029426,
0
],
[
0.14668827874559104,
-0.063629737934202,
16.286336990797107
]
] | [
[
4.185070352713869,
12.95751309921507,
9.301049980778616
],
[
16.29325390606869,
11.507405424487267,
13.696815814719347
],
[
13.093567008816445,
6.516520161793677,
13.4776674153021
],
[
15.64838105511191,
9.315225326864368,
12.519768607813083
],
[
... | [
true,
true,
true
] | H20Si216 | H5Si54 | A54B5 | [
"H",
"Si"
] | [
0.0847457627118644,
0.9152542372881356
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 236 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_253"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/1244/MD_3997553192517321464451244.json | null | {"energy-sigma": 0.354, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.112, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.102, 0.1, 0.115, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.113, 0.1, 0.168, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8485055647669519946207681 | 848505564766951994620768183766868646484860464119526128282163445598364872269543338435063762702575881690197224560826878640800676754568780153218189613662381 | 2025-04-16T15:18:43 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,276.656694 | [
[
-0.09015195139301217,
0.2208288935106023,
0.795002734284899
],
[
0.06996568930346556,
-0.13901066579178611,
0.17364474000684083
],
[
-0.957763985471553,
0.9082540100951855,
-1.9668911990342364
],
[
0.040816554067882774,
0.26540106111962536,
-0.3007419321... | [
[
-74.66767158885082,
-3.232016950063881,
-1.963450297163808
],
[
-3.2320169500638816,
-56.98449885081382,
-6.993276675700723
],
[
-1.963450297163808,
-6.993276675700723,
-42.05662056270625
]
] | true | null | null | null | null | null | 3.488048 | 1.104305 | null | CO_4424727478280273775552760 | 4424727478280273775552760256201502148913279638356902051835564813712866317407962075081727101626800276803266026448527695920843491360420320373828190890866595 | 3467681788568260723872771968264220841248277097453659072360888997807886589772213737279592498868055298228498266008952292165051986842468165011715068492217804 | [
[
16.405915777900002,
0,
0
],
[
0.1676028355870264,
16.440581477938707,
0
],
[
0.07751795205057752,
0.0672970665209458,
16.313550472070425
]
] | [
[
4.119728885186337,
5.879130464448311,
12.592777365587907
],
[
0.9274920425877987,
12.39486460060121,
13.98430745477045
],
[
3.2323411037176144,
0.48096238931122764,
14.204817728149626
],
[
4.937462070036829,
6.27981378608354,
15.361188701754909
],
[
... | [
true,
true,
true
] | H17Si216 | H17Si216 | A216B17 | [
"H",
"Si"
] | [
0.07296137339055794,
0.927038626609442
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 233 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_255"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/7166/MD_8252175462087535863437166.json | null | {"energy-sigma": 0.34950000000000003, "force-atom-sigma": [0.1, 0.1, 0.118, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.137, 0.1, 0.1, 0.104, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8518035362664129763701349 | 8518035362664129763701349285388928004119068901583485007378012364832878827050156922014825535327946503637160811739988982800186373212923091742221687843791024 | 2025-04-16T21:14:40 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,805.905014 | [
[
0.28261589679067683,
0.09608143448233768,
0.6501068084152939
],
[
1.2442447677794766,
0.30487729798411495,
1.4828662243265676
],
[
0.34065577117716755,
-0.7247958753024035,
-0.11030170378701266
],
[
-0.06746426093749351,
-0.15049682169901565,
-0.65357497... | [
[
0.34354129964886493,
0.03936410725143244,
6.337621267480622
],
[
0.03936410725143244,
-2.7698017284189733,
0.9960311986347298
],
[
6.337621267480622,
0.9960311986347298,
-1.2369872490828921
]
] | true | null | null | null | null | null | 5.273267 | 1.059581 | null | CO_1210760820197034831017493 | 12107608201970348310174939517462621537694646593772703357791761806184142234014834357769438690214158326269494345768583478166419486958400092217576545755700030 | 3787489272238010119802404115147780909612160379651294363774497992484248127898678546234016105213736606605399687488307304378876997815210154086809092025893777 | [
[
10.899721676319123,
0.0294947943300912,
-0.014540301417716799
],
[
0.02942939567304,
10.917978801412584,
0.0173197443423928
],
[
-0.0145730007462424,
0.0173415438947432,
10.91725941618502
]
] | [
[
7.043178129696504,
9.567544492320474,
9.844337768423973
],
[
1.3362057412730028,
1.2487132379146726,
1.4257670221493863
],
[
2.779997723283318,
2.827453168794903,
0.34422038150090356
],
[
4.305529306786692,
4.063920508176739,
1.697212868061332
],
[
... | [
true,
true,
true
] | H4Si63 | H4Si63 | A63B4 | [
"H",
"Si"
] | [
0.05970149253731343,
0.9402985074626866
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 67 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_vacancy_103"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/3866/MD_5165155826882260309323866.json | null | {"energy-sigma": 0.0335, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.163, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8529841242070042894807067 | 852984124207004289480706753700610985353288419470059254578924156164778927145454322982242949979124874879426158333279271703788948942280058887058150616364446 | 2025-04-17T17:35:57 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -46,837.657494 | [
[
1.0770933542586698,
1.010566775431434,
0.4458923974834885
],
[
0.010706853884692646,
-0.3156967662818301,
0.5907407579046707
],
[
0.9320531893806043,
-0.5729376533363696,
-0.7489231276266731
],
[
0.6588704208990187,
0.8209809253291432,
2.1006246711564183... | [
[
0.4705387871839821,
-14.897594101378576,
8.965444391523372
],
[
-14.897594101378576,
1.3780064481816616,
8.2008188623494
],
[
8.965444391523373,
8.2008188623494,
-27.114797611476966
]
] | true | null | null | null | null | null | 5.998051 | 0.788542 | null | CO_3322009437840674199659002 | 33220094378406741996590029417792173727206805618882952419864111555095410494629846479771505845940186979208574760044940498001264899545597923017825471347440 | 1376822334583347843121984499408148669149221250760748681489791761793938321026413044778045340123672580382915882122633323012149391931462524056085451025640306 | [
[
16.2899730972,
0,
0
],
[
0,
16.2899730972,
0
],
[
0,
0,
34.48634545599222
]
] | [
[
1.1448202133357828,
15.3323670286811,
33.187720203664604
],
[
16.289956807226904,
2.7149846562179354,
2.7149781402286965
],
[
2.71501723616413,
0.000040724932743,
2.7150025751883424
],
[
2.061007396257744,
3.1634476155838516,
0.01369335138550632
],
[... | [
true,
true,
true
] | H42Si432 | H7Si72 | A72B7 | [
"H",
"Si"
] | [
0.08860759493670886,
0.9113924050632911
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 474 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_interface_287"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/8716/MD_2910084788870697271208716.json | null | {"energy-sigma": 1.422, "force-atom-sigma": [0.1, 0.1, 0.1, 0.117, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.184, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.17, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8614634049105873322425823 | 8614634049105873322425823547202492133194194136566435833989907590891275733582210896749820945863052132624339563150885131694789785488187178064851156337329429 | 2025-04-16T17:21:07 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,254.051933 | [
[
0.33317873979564494,
-0.4365788255717841,
0.2496970069346929
],
[
-0.06524076905662944,
-0.23190701500352434,
-0.2692764881686846
],
[
0.4049313472966134,
-0.24635662690275656,
0.34385833996394405
],
[
-0.15171938227874604,
-0.1469990900214862,
-0.035181... | [
[
44.156779796237416,
0.5396760755833467,
3.7253758948850426
],
[
0.5396760755833467,
35.171575881114684,
4.615438676257578
],
[
3.725375894885043,
4.615438676257578,
31.192471682037468
]
] | true | null | null | null | null | null | 13.199865 | 0.561078 | null | CO_1229969726660821733428520 | 12299697266608217334285200071947420264687185467510374949413385850800245954885359021671734794317321671089939022922700876979738435057488180258072061971733617 | 12226497463239815116351650138465210165163037595343897978417505387082320782421931345889832006159952882051001829954904015728006180266893816140244922249717382 | [
[
16.278371924851847,
-0.0037928758299938,
0.043707603448641
],
[
-0.004232393630036,
16.516248725296908,
0.060620899531746396
],
[
0.0439192231301428,
0.06023021704282,
16.315389090677623
]
] | [
[
33.57940572762336,
0.11681243634528973,
23.741594161406198
],
[
32.097451004347,
11.34205635333048,
23.094063981509954
],
[
36.98763836883208,
-1.1727132548540788,
20.32730919730653
],
[
37.66751054743662,
0.10825160630669,
11.662795281833128
],
[
... | [
true,
true,
true
] | H10Si216 | H5Si108 | A108B5 | [
"H",
"Si"
] | [
0.04424778761061947,
0.9557522123893806
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 226 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_8"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/2063/MD_1119673487727323120882063.json | null | {"energy-sigma": 0.339, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8615171591571330144620071 | 8615171591571330144620071763402274400375191063512555821363173075251761304122815685997772124939097093054401845527303821280445666059318014089582749291045036 | 2025-04-16T21:52:07 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,358.061582 | [
[
-0.937830463034977,
0.9996552615632576,
1.2680370050805307
],
[
0.9469337185314933,
-0.6355651509456004,
-0.037692918214434865
],
[
0.4678038712428545,
-0.19713641509596977,
0.6016288747144339
],
[
1.0424929615233087,
0.1937803513215805,
0.11173380945033... | [
[
51.38664777231745,
-13.075832258291857,
22.969528685967912
],
[
-13.07583225829186,
8.779141238272544,
2.2250721353671445
],
[
22.96952868596791,
2.2250721353671445,
39.11846420199915
]
] | true | null | null | null | null | null | 3.745831 | 1.455131 | null | CO_1574711279050751469672843 | 1574711279050751469672843832919730496764923158293110665842472002745884939402391282971072949450807825933108959615480239492381623863852381263193963594214624 | 5689478495528581386308887954056953296279162136734580146315458523639780783669638720487994514012815895610952406761070223517152731484655401154455228303732844 | [
[
16.365857079,
0,
0
],
[
0.109143900859851,
16.44850465724895,
0
],
[
0.012438051380040002,
0.077852382124803,
16.338444268392678
]
] | [
[
8.156577873017103,
3.3626533759651407,
14.608738470298874
],
[
6.730948062865412,
14.851233011224126,
14.59051999819853
],
[
11.995073453311292,
2.9232612085224403,
12.906304736441516
],
[
10.249275107951709,
2.9089869079781367,
3.2559070731673634
],
... | [
true,
true,
true
] | H18Si216 | HSi12 | A12B | [
"H",
"Si"
] | [
0.07692307692307693,
0.9230769230769231
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 234 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_252"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/1417/MD_6429083139456327876021417.json | null | {"energy-sigma": 0.35100000000000003, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.13, 0.1, 0.1, 0.104, 0.1, 0.1, 0.12, 0.1, 0.1, 0.105, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.121, 0.1, 0.1, 0.119, 0.1, 0.1, 0.117, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.166, 0.1, 0.102, 0.1, 0.1, 0.1, 0.1, 0.1, 0.155, 0.158, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_2031405740897207843608315 | 2031405740897207843608315303900958934618467891287477519776942244986990319699351432375340641988899811206754819640598297676451777371136572725305667172696974 | 2025-04-16T17:29:12 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,295.292946 | [
[
-0.23725954205900862,
-0.22280813038605227,
0.29711127436460766
],
[
0.16795745503867326,
0.003237792929662476,
-0.09357563523732135
],
[
0.0045716823697553,
0.1249518619012164,
0.013944903924887135
],
[
-0.2908925419267655,
0.5035550907195135,
0.0052147... | [
[
54.94231837146388,
-4.769563333964127,
5.945895031650567
],
[
-4.769563333964128,
35.99655290599526,
-5.239293056248473
],
[
5.945895031650567,
-5.239293056248473,
52.16007309331814
]
] | true | null | null | null | null | null | 0.642614 | 0.201827 | null | CO_1199565444328044699641037 | 11995654443280446996410376759842692257902339165441347389748199466797458594954015494666125402337033801138130250878252930621580053021062072906109466237818168 | 10686966093445791585332404831052933641665293871551869704739428392480282943022447416724736200456099145381552083680977153244999007880874573760879095320725796 | [
[
16.1805922113,
0,
0
],
[
0.0687027945291798,
16.579217281017588,
0
],
[
-0.26733574451509856,
0.11205060106325249,
16.299940259450548
]
] | [
[
1.8626272543445783,
1.016890352289023,
7.891129196121107
],
[
16.0139774171818,
12.075587293707738,
6.98834114398773
],
[
4.831473056399103,
15.900114589790883,
4.229233032353739
],
[
5.442117280039018,
0.7602693959362474,
11.979220540674898
],
[
... | [
true,
true,
true
] | H12Si216 | HSi18 | A18B | [
"H",
"Si"
] | [
0.05263157894736842,
0.9473684210526315
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 228 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_168"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/0068/MD_1046586679316583866560068.json | null | {"energy-sigma": 0.342, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_2069814330494993061092600 | 2069814330494993061092600998285540457836265134429958416235187386991194072331356098609023476281345280323499503160521757691313828407227132684888742268351868 | 2025-04-16T21:30:02 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -22,999.956209 | [
[
1.4564735711047154,
1.5152446678442564,
0.7967873384876138
],
[
-0.7253399211881468,
-0.5576262069338236,
1.3773655455038674
],
[
0.6194939429209508,
-0.766232837084038,
-0.110047164360318
],
[
1.029092360594697,
-0.16566068665618497,
0.03104224008280783... | [
[
-9.646965700567055,
8.15253650513916,
8.764077991615073
],
[
8.152536505139159,
-2.7215621119987663,
6.415110692568519
],
[
8.764077991615073,
6.415110692568519,
-7.387097161139508
]
] | true | null | null | null | null | null | 6.757912 | 1.671545 | null | CO_1050704946802562605965902 | 10507049468025626059659026800889605955089987007121443765252539095430898291247454316050853519413186494985591533037787662617966320939176232898117496103378958 | 9482258755751167833479860076899846205944223404390756598756871565729187731033248191228870310346183496860721245089279916646573331288426548864356290739221038 | [
[
16.3999889955,
0,
0
],
[
0,
16.3999889955,
0
],
[
0,
0,
16.3999889955
]
] | [
[
1.2020371934251723,
1.239150368521989,
1.0977988633697744
],
[
2.919001241331054,
2.635839031334751,
-0.29018140528637704
],
[
3.929994962947647,
4.215502371370307,
1.220027981353236
],
[
2.352037221767623,
-0.0341611770776265,
2.7145261785351598
],
... | [
true,
true,
true
] | H7Si214 | H7Si214 | A214B7 | [
"H",
"Si"
] | [
0.03167420814479638,
0.9683257918552036
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 221 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_diamondDivacancy_292"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/8609/MD_1150063960569540503278609.json | null | {"energy-sigma": 0.1105, "force-atom-sigma": [0.112, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.101, 0.119, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.124, 0.121, 0.1, 0.1, 0.1, 0.1, 0.1, 0.128, 0.1, 0.1, 0.114, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.125, 0.115, 0.1, 0.118, 0.1, 0.1, 0.104, 0.1, 0.1, 0.1, 0.134, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_2049158345372115000685313 | 2049158345372115000685313450696324020430987690231006753096079194570428161370177546066596337040636447225210696350642252158869699431268418145765432954749945 | 2025-04-16T18:21:17 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -13,752.065885 | [
[
-0.781494661153905,
-0.10329569890014116,
-1.1613168510044842
],
[
0.4245648217423281,
0.5300264197641621,
-0.6565757094007865
],
[
0.25277462000291023,
-0.3540057213309724,
0.36314342963877866
],
[
0.803613623112607,
-0.045993217519468915,
-0.0364001664... | [
[
-13.066480470712005,
-4.5794654470493406,
-14.762578784433982
],
[
-4.5794654470493406,
-1.415589746452574,
-0.47621221885270915
],
[
-14.762578784433984,
-0.47621221885270915,
4.736028368315984
]
] | true | null | null | null | null | null | 1.87296 | 0.884278 | null | CO_3571871966707553158013514 | 3571871966707553158013514781149490153958690728245832539720960588060443546995074135879284954106841589537202321780179318228169602198781623426823583774276245 | 13142404798319902181753825934383742047960271228093182532249644034674007907690946481739253985328778671831599472700876191171553536684500960117070030421351235 | [
[
11.5187545121,
0,
0
],
[
0,
19.951070271437317,
0
],
[
0,
0,
30.916256479194814
]
] | [
[
10.13584740164081,
15.972166482205283,
9.246186030019706
],
[
4.619700165868314,
0.13811562597733504,
9.064243846874733
],
[
6.870153791160826,
19.467094826230568,
8.75721490098106
],
[
2.7642361515502216,
3.6536590849529254,
9.051815110756177
],
[
... | [
true,
true,
true
] | H18Si126 | HSi7 | A7B | [
"H",
"Si"
] | [
0.125,
0.875
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 144 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_diamond111_383"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/0463/MD_9771920458703701241380463.json | null | {"energy-sigma": 0.07200000000000001, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_2050452504302221105275933 | 205045250430222110527593379543950603231199568235075456266820076820517682338279321261773185420341308746722595546156622455568228203793147813068765999673545 | 2025-04-16T20:35:24 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,031.636036 | [
[
1.5405713408003752,
-0.7323875779812048,
-0.9740820196069367
],
[
-0.34901597723616107,
-0.34210638879879507,
0.34710358909903494
],
[
-0.6026735148060101,
0.1579100896685986,
-0.054863016652915764
],
[
0.4594588347052499,
1.8526024822272698,
-0.97934610... | [
[
11.979733225137426,
9.62266603885278,
16.93686421484946
],
[
9.62266603885278,
9.25817111313866,
1.9682725988562504
],
[
16.936864214849464,
1.9682725988562504,
12.42522702323246
]
] | true | null | null | null | null | null | 6.137234 | 1.820169 | null | CO_9942104113736451896520129 | 9942104113736451896520129935265209807809298091755348149947431737828025295256801716265074359501468690482939555204488069803820898541591428957210379135492724 | 7438148806034982615347661696734204843506458853476189844634724387923115732649325296507584655324691719520504786805530718155840465510097482422806419804024511 | [
[
16.3999889955,
0,
0
],
[
0,
16.3999889955,
0
],
[
0,
0,
16.3999889955
]
] | [
[
1.2390355685990204,
1.266013550496618,
1.2982067288947843
],
[
2.755657350935874,
2.664965411790759,
-0.0390811737762765
],
[
3.999317716431625,
4.125548431729989,
1.4332934382507179
],
[
2.7947713246901413,
-0.21187145783286448,
2.6162410444851285
],
... | [
true,
true,
true
] | H9Si214 | H9Si214 | A214B9 | [
"H",
"Si"
] | [
0.04035874439461883,
0.9596412556053812
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 223 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_diamondDivacancy_297"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/6990/MD_1321220132470778805876990.json | null | {"energy-sigma": 0.1115, "force-atom-sigma": [0.1, 0.1, 0.1, 0.107, 0.1, 0.1, 0.113, 0.1, 0.103, 0.115, 0.101, 0.1, 0.1, 0.116, 0.12, 0.1, 0.131, 0.138, 0.1, 0.1, 0.123, 0.1, 0.11, 0.12, 0.1, 0.1, 0.1, 0.136, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.108, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.102, 0.... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_2080306713062799223849270 | 2080306713062799223849270058648962225490160734213835364170568523373228234447110165968537896446618793931762169443655108273636592028690909666213009556189263 | 2025-04-16T17:17:08 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,017.060854 | [
[
1.015892562991589,
0.2298241625836724,
0.9567957072079853
],
[
-1.2520660701633668,
1.1484469262139512,
-0.2922148613929177
],
[
-1.2069632264162653,
1.605369365520875,
-0.018901223650536588
],
[
-1.8085861875884628,
-1.5590552740574515,
-2.7698543325008... | [
[
32.1991039725314,
11.166719498654295,
4.042847338147533
],
[
11.166719498654295,
22.09398110956046,
-14.66679562457274
],
[
4.042847338147534,
-14.66679562457274,
31.01777839297397
]
] | true | null | null | null | null | null | 6.860415 | 1.743154 | null | CO_1001703028700778798884641 | 10017030287007787988846417363387500764455833622487102607113644796897406778689973893740762129062375002776504959407750666648722355334770393254544123403700257 | 11776932358776532294593290991245537574830548423557231295283121375552215167578980936670222287781143334333706090927010578227528421887097955539587067604075284 | [
[
16.3199774331,
0,
0
],
[
0,
16.3199774331,
0
],
[
0,
0,
16.3199774331
]
] | [
[
1.1736511771013867,
1.3636483543775368,
1.1392160247175456
],
[
2.9850217923785887,
2.4237451284994136,
0.038188747193454
],
[
4.192275803014728,
3.8631671380988335,
1.4271330665922957
],
[
2.5810533909770643,
0.10333809710638919,
2.7512870755817307
],... | [
true,
true,
true
] | H8Si214 | H4Si107 | A107B4 | [
"H",
"Si"
] | [
0.036036036036036036,
0.963963963963964
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 222 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_diamondDivacancy_291"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/0973/MD_4901559208615893893420973.json | null | {"energy-sigma": 0.111, "force-atom-sigma": [0.1, 0.1, 0.1, 0.183, 0.17, 0.1, 0.157, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.103, 0.1, 0.1, 0.132, 0.1, 0.1, 0.1, 0.1, 0.125, 0.1, 0.112, 0.101, 0.103, 0.1, 0.1, 0.1, 0.105, 0.1, 0.1, 0.101, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.11, 0.118, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_2095201981724583455716924 | 2095201981724583455716924297419774262218361541612024269146249995434191069924453037293850562315217752044895266215769061970464606531881631651066943969948646 | 2025-04-16T21:44:51 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,336.926089 | [
[
-0.02718378232886161,
-0.15112442850766378,
0.31237489820819875
],
[
2.108811327606302,
1.1080134668387704,
0.8885837688433927
],
[
0.024459182021100694,
0.3378044153771233,
-1.0275365847654754
],
[
-0.09818202752889865,
-1.1311960950684175,
0.0136829082... | [
[
19.452056081561874,
-1.1592068304419139,
10.889273919412542
],
[
-1.159206830441914,
20.857644851575063,
-0.12521049388048547
],
[
10.889273919412542,
-0.12521049388048547,
14.996985928330403
]
] | true | null | null | null | null | null | 3.188088 | 1.160451 | null | CO_4672658382323647859156627 | 4672658382323647859156627580828415693029993998338279210937705308530923218474811336380119186538889256460059341080483055341791083534244880238198131946756459 | 10976498766358587196199450922163375693167036866643343221089985531628089811594463184884125277771066802751404472541331439393144044881453163851058217495327883 | [
[
16.3852778749,
0,
0
],
[
0,
16.3852778749,
0
],
[
0,
0,
16.3852778749
]
] | [
[
-1.1038433998762633,
-1.0508861817845865,
-1.637610211929006
],
[
0.10334194755699432,
0.0656721937225992,
-0.04242148441811611
],
[
1.4361040646234855,
1.5100508236729093,
1.4068727288946639
],
[
2.833555258740082,
2.8865452473875086,
0.0119940234044268... | [
true,
true,
true
] | H7Si217 | HSi31 | A31B | [
"H",
"Si"
] | [
0.03125,
0.96875
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 224 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_interstitial_65"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/2953/MD_3137324289617416196122953.json | null | {"energy-sigma": 0.112, "force-atom-sigma": [0.1, 0.127, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.101, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.121, 0.1, 0.1, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_2097811286069155599243551 | 209781128606915559924355140261603960291736341210046369426446273653625410026466354730587498827534909638259669753498789660231025567149501400522278152659463 | 2025-04-16T21:30:02 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,354.901743 | [
[
-0.24470417751349738,
0.8299137165429337,
0.36520931276351765
],
[
-0.08964492942387897,
-0.22757290276535072,
-0.16920958332958538
],
[
-0.01398192784149727,
-0.009248522947104655,
-0.06344742309582617
],
[
0.005432488430940876,
0.031668818449327917,
0.... | [
[
13.946827996255557,
-7.722657147072291,
0.5169979680048397
],
[
-7.722657147072292,
16.168303640026352,
-0.6906769728814653
],
[
0.5169979680048397,
-0.6906769728814653,
13.078432971872425
]
] | true | null | null | null | null | null | 0.939156 | 0.064453 | null | CO_6857502539723834734450703 | 6857502539723834734450703552476413991227145836094407769933342954380346422142146453264497449587064646007808896228063036688398245873167163510231556015448140 | 4668033239638549483657112867566922295875621066397962179509027673465386475148217698340134840734536953113899373951637818252969671709515099083581340734944083 | [
[
16.3852778749,
0,
0
],
[
0,
16.3852778749,
0
],
[
0,
0,
16.3852778749
]
] | [
[
16.136172495367898,
15.665144912298146,
14.01606500585671
],
[
16.11662485886314,
0.3499633189632642,
0.292811469735613
],
[
1.3944444956265523,
1.4860660539196306,
1.4632511930066199
],
[
2.7250355633746195,
2.7600017463596562,
16.380542529594155
],
... | [
true,
true,
true
] | H7Si217 | HSi31 | A31B | [
"H",
"Si"
] | [
0.03125,
0.96875
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 224 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_interstitial_171"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/0988/MD_2143958826516030939190988.json | null | {"energy-sigma": 0.112, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8681212096339858673144674 | 8681212096339858673144674323549129882214630066598702315432984734671254760082466346099215065596803206983422495924629032889193409080111592932757851153466150 | 2025-04-16T16:08:59 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,936.968316 | [
[
0.8743431878066884,
-0.7937248949407854,
-0.8491155024053956
],
[
-0.13236512987079935,
-0.17011409818121345,
-0.23655403075915998
],
[
1.1884687516273762,
-1.9912974162857422,
1.662614511252908
],
[
-0.7917412871862912,
0.6938294828265401,
-1.5834568633... | [
[
5.821002129728046,
1.818463584199972,
-1.4166108460737177
],
[
1.8184635841999717,
6.11306486247763,
-3.1434051053960825
],
[
-1.416610846073718,
-3.1434051053960825,
10.405534295990694
]
] | true | null | null | null | null | null | 4.129614 | 1.507862 | null | CO_1215255627019232771456106 | 12152556270192327714561062982676173436864425813178169299576959107521342986526965466167610664520279854450171120565490398294228044473836037179299697563432501 | 10397202089713910134754862356623784173024145465254275668918877286071159996616141879048179396906030827167141552531057135276496565997018127176211724087456237 | [
[
10.509984397,
0,
0
],
[
0,
10.509984397,
0
],
[
0,
0,
10.509984397
]
] | [
[
4.12800657160969,
0.42701330906103213,
9.143738975311985
],
[
9.446888965259053,
5.4663690046924645,
1.393750050854964
],
[
1.163108443262799,
8.376131754892693,
9.380360764026042
],
[
7.304596805680956,
9.892239044097531,
0.063501325726674
],
[
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_345"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/7461/MD_1033409456608854540067461.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.1, 0.1, 0.143, 0.1, 0.146, 0.1, 0.109, 0.1, 0.1, 0.1, 0.132, 0.1, 0.1, 0.1, 0.1, 0.127, 0.1, 0.1, 0.1, 0.1, 0.13, 0.1, 0.1, 0.1, 0.1, 0.206, 0.1, 0.1, 0.1, 0.113, 0.11, 0.138, 0.1, 0.1, 0.109, 0.1, 0.1, 0.113, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.11, 0.1, 0.156, 0.127, 0.1, 0.1... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_2145227878743752295289483 | 2145227878743752295289483904260252987319902241510600097679655365966058580182889807956028760421660884662406523781414271889489635757889822162529059673846261 | 2025-04-16T20:43:06 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,293.39454 | [
[
-0.023060757837472152,
-0.07083729400699577,
-0.05942492882245449
],
[
0.17704708367699276,
-0.0776494375527281,
0.0026119858947384333
],
[
-0.037081252258771645,
0.0268503099688384,
0.013441995724266171
],
[
-0.26896152776696647,
-0.15434370947902118,
0... | [
[
28.947896697393713,
-1.9623643780109605,
0.48756897277069033
],
[
-1.96236437801096,
43.57899537615715,
7.261151148204826
],
[
0.4875689727706904,
7.261151148204826,
18.9023640600604
]
] | true | null | null | null | null | null | 0.64838 | 0.193609 | null | CO_1258419019470045866479747 | 12584190194700458664797475117663699636134567690850457011958258779709987126765128839854625132386013202593989590116046208617226591451873942025780132976445363 | 6539778171980368213782992787395710566509810211394175861058713017441664836844812386590199837514581561122939338054177562092385078150256456129910887510137149 | [
[
16.3688733879,
0,
0
],
[
0.005352621597843299,
16.47785734691664,
0
],
[
0.0879499567131867,
0.364862187816291,
16.271003893913747
]
] | [
[
0.9018676326164323,
16.619322061396886,
7.603423533046489
],
[
15.830183586028243,
11.377092145681582,
6.767288385293847
],
[
4.449270945297924,
15.254331530903936,
4.124113096771323
],
[
5.110378640575767,
16.699419869545896,
11.630138559385129
],
[... | [
true,
true,
true
] | H12Si216 | HSi18 | A18B | [
"H",
"Si"
] | [
0.05263157894736842,
0.9473684210526315
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 228 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_166"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/0068/MD_1046586679316583866560068.json | null | {"energy-sigma": 0.342, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8764981404864763504983481 | 8764981404864763504983481263510308673524582440880993148958796456050295153749934245549062784435802115644556233034384722755639991907835454206715368381838509 | 2025-04-16T20:48:22 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -10,630.838609 | [
[
0.3399266057083736,
-0.34806749648355845,
0.2634362224339682
],
[
-0.26382240245305444,
0.44954928058033516,
0.5564740946398653
],
[
0.8482883778239039,
-0.8114909755924766,
-1.1118539268554755
],
[
0.3829193433192297,
-0.7721679766050679,
-0.51421926425... | [
[
22.136411459689864,
-2.6585396115804003,
-6.198737767817566
],
[
-2.6585396115804003,
4.837818680937123,
-11.380177214877328
],
[
-6.198737767817566,
-11.380177214877328,
-5.922936889745451
]
] | true | null | null | null | null | null | 2.531601 | 0.980275 | null | CO_1099042307753133380606088 | 10990423077531333806060886622331227390671484619072049320254132269228433318511748956283932779497878036246598796285025355872598188337140110694768692984260370 | 2056086023966975148731637108529553747946647897517843357790317429304916611980978048032328829618106534610472779891463299622438069566094378233071407228056017 | [
[
11.5187545121,
0,
0
],
[
0,
15.35833550988183,
0
],
[
0,
0,
27.835358247352453
]
] | [
[
2.5083009450458715,
15.356542039804294,
8.00369714456482
],
[
4.940255585185544,
15.241831371120094,
8.06702264937054
],
[
9.926067844466445,
0.13716878435644042,
8.063403456702838
],
[
2.3256941297655502,
3.870132190374272,
8.07286841728543
],
[
... | [
true,
true,
true
] | H24Si96 | HSi4 | A4B | [
"H",
"Si"
] | [
0.2,
0.8
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 120 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_diamond100_375"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/5535/MD_1028420116501365783505535.json | null | {"energy-sigma": 0.06, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8828988062532794195751779 | 8828988062532794195751779286766545634163462986474859802725018131959045629057934957135077949809468328428964205021296863837481786179947102801493886821964747 | 2025-04-16T21:29:37 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,262.417059 | [
[
0.049344910414813946,
-0.06763909609926358,
0.061950525578435944
],
[
0.18375689723098318,
-0.05330364127624594,
0.058418341089616514
],
[
0.1433373218245313,
-0.016194621080016704,
0.08925360719415243
],
[
-0.14239166928778083,
0.005882688972498805,
0.0... | [
[
43.03173062447165,
-1.98620383839196,
-0.9709434585242643
],
[
-1.9862038383919598,
25.272731598849422,
0.9749722695554853
],
[
-0.9709434585242644,
0.9749722695554853,
26.654613782558233
]
] | true | null | null | null | null | null | 0.611738 | 0.185963 | null | CO_2707801918784221769644107 | 2707801918784221769644107966065332216341851081769512307190938386797802306116239204753575546479114994801378007931226500849640245715360831432911407567090842 | 6653516280225572564602730769119002796225317042221152739102870964297742745444654492277987890216948600588976098117582970320082178445065040083013738254864906 | [
[
16.3646928896,
0,
0
],
[
0.1025084362604544,
16.413263298096336,
0
],
[
-0.2306767109718016,
0.17798239986728961,
16.336414700286774
]
] | [
[
1.4606879402863617,
0.7500184221697024,
7.784661497012675
],
[
16.18065882630214,
11.965788163288229,
6.93220991616981
],
[
4.868535409918935,
15.80590572266101,
4.236113670853898
],
[
5.386597402132869,
0.7584544213542912,
11.880461018092566
],
[
... | [
true,
true,
true
] | H10Si216 | H5Si108 | A108B5 | [
"H",
"Si"
] | [
0.04424778761061947,
0.9557522123893806
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 226 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_169"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/1583/MD_8332857946704110213471583.json | null | {"energy-sigma": 0.339, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_2228310705915385955515738 | 2228310705915385955515738164770644350473489059807864174720189722253169258435614686764455773141243456824867740912530476384916351215458598188164343266342157 | 2025-04-16T16:02:31 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,936.593949 | [
[
-2.0363112997887662,
-0.454251832210886,
-0.9545071663625214
],
[
0.1956158634096342,
0.10732359249468515,
0.7833777386903814
],
[
-0.31042882859137866,
-0.5583962529772081,
0.6853944576027303
],
[
-0.923923354358296,
1.0630080679833025,
-0.6872981039817... | [
[
-15.529157558238884,
4.3460155779821505,
-5.095616726834881
],
[
4.34601557798215,
-9.858210013335507,
6.125721490306069
],
[
-5.095616726834882,
6.125721490306069,
-14.861917045167745
]
] | true | null | null | null | null | null | 4.530168 | 1.420916 | null | CO_3651691467219881201376909 | 3651691467219881201376909111886501217701325234700529780282998486917742548308905617990474741155632512304210378462589561846285764986560791495370959569275645 | 4958979135317416442360779289405199085312979319285359524513032145264697269379223379744741305870432122367435029954982237073048702372339676385519965845093416 | [
[
10.914011036500002,
0,
0
],
[
0,
10.914011036500002,
0
],
[
0,
0,
10.914011036500002
]
] | [
[
3.6703600835528776,
1.7649920368007073,
3.851892829122982
],
[
6.2397911318208905,
8.3905716307398,
1.2028113283105921
],
[
5.314621330267822,
5.55857130495567,
3.6147095412777643
],
[
3.1781709278398367,
0.21443848884515201,
6.3916705094048245
],
[
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_365"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/8445/MD_3892278303832557969668445.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.115, 0.1, 0.1, 0.1, 0.1, 0.1, 0.188, 0.1, 0.119, 0.1, 0.1, 0.136, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.106, 0.1, 0.103, 0.1, 0.1, 0.199, 0.1, 0.129, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.104, 0.1, 0.1, 0.1, 0.1, 0.1, 0.174, 0.1, 0.1, 0.185, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_2260861612511003992272726 | 2260861612511003992272726816979995453634114632898873812532844739482999373764149654517142864907136740337843320246429061885837766599520627825448705194520666 | 2025-04-16T21:44:51 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -46,935.211023 | [
[
0.1583914005845303,
0.930070610068238,
1.8276378209002282
],
[
-0.08462767450214201,
-0.5792916259140514,
0.10951803088543154
],
[
0.6434779846788882,
-0.5484712722203724,
-0.5507500428656196
],
[
-0.2882381327942447,
-1.830071372085748,
0.93670097646783... | [
[
2.03510560782022,
45.815104757870074,
-27.221639886421695
],
[
45.81510475787007,
36.66553904998412,
6.963088608574967
],
[
-27.221639886421695,
6.963088608574967,
-51.18879270579205
]
] | true | null | null | null | null | null | 6.365672 | 0.812869 | null | CO_9086091566313254278887560 | 9086091566313254278887560726401105987597395129913642781946054855134528698724986061461649363545548237535447915641110573344060396956378399018050511435293129 | 8550356022126643294206089263977876049281412624263184239934159218081517517807282223018189626712647404202402451812613979570699237461080438780164901506065440 | [
[
16.2899730972,
0,
0
],
[
0,
16.2899730972,
0
],
[
0,
0,
34.51527644821285
]
] | [
[
0.4737075306746469,
15.785831009787856,
-0.00499450575160152
],
[
0.00004561192467216,
2.7149683662448383,
2.7150025751883424
],
[
2.7149357862986436,
16.289940517253807,
2.714932528304024
],
[
1.9821965064134905,
3.2875446306383207,
34.348180420171005
... | [
true,
true,
true
] | H48Si432 | HSi9 | A9B | [
"H",
"Si"
] | [
0.1,
0.9
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 480 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_interface_280"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/6792/MD_3579868297162785351316792.json | null | {"energy-sigma": 1.44, "force-atom-sigma": [0.103, 0.1, 0.1, 0.104, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.122, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8878047174652106286625822 | 8878047174652106286625822849093430181042766751813848938670241928520374754209959831346654160556363789287365212028334999809164597255098081074275631104688476 | 2025-04-16T21:09:01 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,330.661704 | [
[
0.170001997989255,
0.3318137399811783,
0.24679962834941804
],
[
-0.04097004905549561,
-0.014593079576096468,
-0.06158954239148716
],
[
-0.038334151881279796,
0.0051499239562566015,
-0.0228255017006786
],
[
-0.06980602366308437,
-0.015817697040082998,
0.1... | [
[
27.347723560529808,
1.817783549767266,
-2.1335677744484394
],
[
1.817783549767266,
30.084520174433308,
-7.8014897559053935
],
[
-2.1335677744484394,
-7.8014897559053935,
24.436840771481553
]
] | true | null | null | null | null | null | 2.603349 | 0.306843 | null | CO_2073371279327769656993706 | 2073371279327769656993706451226756428220046146131232203775221890519380513595834292931472896272218332481934347972500841914886825793360561168807279002816701 | 1704072814832854499348934528975887464943692699152511911781598809588246994864258846538809561479802573628792839977520328570634907312688495836945384273205638 | [
[
16.516931002728196,
0.07797845870380611,
0.0909280692998205
],
[
0.0760789622515846,
16.37205723418528,
0.0650618828286999
],
[
0.0906307568116467,
0.0655078515609606,
16.307011868717037
]
] | [
[
7.810704635494127,
3.485762635999584,
15.029035610870547
],
[
7.154976987618674,
14.289946496519297,
14.566546214683656
],
[
11.978180030835553,
2.588793983483865,
13.212682595966852
],
[
10.327606807601523,
3.1383083966952725,
3.4704725154272236
],
... | [
true,
true,
true
] | H15Si216 | H5Si72 | A72B5 | [
"H",
"Si"
] | [
0.06493506493506493,
0.935064935064935
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 231 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_37"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/1054/MD_1279080289580634919911054.json | null | {"energy-sigma": 0.34650000000000003, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_2298671326097674679774220 | 2298671326097674679774220906542046739738803215208701443330674370533208987699039628832845382413907682150460945982937816947700532502561282822071786738604361 | 2025-04-16T21:38:17 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -13,750.950019 | [
[
0.4188029747198764,
0.17999665570026663,
0.8829396784446035
],
[
0.0354588848017582,
-0.5551679731372301,
0.6928722603158489
],
[
0.08852598438855053,
0.003925563602802088,
-0.0321789257448453
],
[
0.972157290164274,
-0.2011640515799817,
-0.1493843044269... | [
[
-13.901482717467443,
-0.9132837073887573,
-5.225287497274247
],
[
-0.9132837073887571,
-6.562595783093499,
-1.6243403081414327
],
[
-5.225287497274247,
-1.6243403081414327,
4.755598733474315
]
] | true | null | null | null | null | null | 2.317396 | 0.940814 | null | CO_3694513558378871815405712 | 3694513558378871815405712936790145948513151743887133028943963943680514181443418834431397432110824848215569274707475945315783983734337878927546173722895555 | 13117035431144990617241444125580783221445017218856033548001823303260102905827276596588121932235772580551584081520401756282674321594837926280190088059950243 | [
[
11.5187545121,
0,
0
],
[
0,
19.951070271437317,
0
],
[
0,
0,
30.916256479194814
]
] | [
[
10.381634585419999,
16.021067050735503,
9.06047260664747
],
[
4.701333579095566,
0.46358724972033016,
8.577343789897363
],
[
6.826440117787407,
19.375778747960446,
8.716374004982958
],
[
2.6951351432321333,
4.071155190368539,
8.86297895303571
],
[
... | [
true,
true,
true
] | H18Si126 | HSi7 | A7B | [
"H",
"Si"
] | [
0.125,
0.875
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 144 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_diamond111_385"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/9008/MD_6808999078551142314109008.json | null | {"energy-sigma": 0.07200000000000001, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.105, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8930108426780996129700495 | 8930108426780996129700495445256522315127047610478917975993189773515428502788806971978359043628112800928132231333313717203302740060625561155914841328793067 | 2025-04-16T21:09:01 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,931.498501 | [
[
1.59479492356017,
0.17395661508217478,
3.1083241499348233
],
[
0.15112982782883613,
0.7254826175334151,
-0.9426703116896236
],
[
0.7559815830620756,
0.37987566884123836,
0.3052999876987473
],
[
-3.770820343556315,
0.2496080466906158,
-1.4504224747337469
... | [
[
4.220671378512817,
-13.738667298269943,
7.657128646255577
],
[
-13.738667298269945,
-16.93520518052597,
10.363085098486504
],
[
7.657128646255577,
10.363085098486504,
-11.770373434251946
]
] | true | null | null | null | null | null | 5.02114 | 1.736046 | null | CO_5275314929827165550928651 | 5275314929827165550928651257321657098099511476483280566963239075547561366606049705771764287209263888444097089864036487524286762502055517201561118373726430 | 515500345068823029738928065258064317814940602292182604770664930406279238934945186694440919915393383733733985255797521729900252218218326289943880923377626 | [
[
10.914011036500002,
0,
0
],
[
0,
10.914011036500002,
0
],
[
0,
0,
10.914011036500002
]
] | [
[
-2.0240906588072174,
-5.356542046659018,
0.6968923467136345
],
[
-5.207707678154268,
2.70692575930584,
-1.1699710691017637
],
[
-3.15330881069869,
-3.9709974315643066,
-4.1621126788244585
],
[
2.943268668301247,
-2.402544905508891,
-4.124022780307073
]... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_147"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/5521/MD_3546214871972284778075521.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.175, 0.1, 0.1, 0.202, 0.1, 0.1, 0.163, 0.1, 0.182, 0.1, 0.163, 0.1, 0.1, 0.1, 0.1, 0.142, 0.201, 0.1, 0.107, 0.1, 0.1, 0.1, 0.109, 0.251, 0.1, 0.1, 0.137, 0.244, 0.1, 0.1, 0.1, 0.1, 0.1, 0.101, 0.143, 0.116, 0.1, 0.13, 0.103, 0.1, 0.172, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_2278740286209159694933182 | 227874028620915969493318222953813514952104093329830035407142361698226564435715500907368206178961304547138209463752592370139287359288335951593583942052534 | 2025-04-16T21:14:40 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,048.403786 | [
[
-0.20973174583831117,
0.6917047213899697,
1.1625666653006084
],
[
-1.5953888488891241,
0.1607172224571363,
-0.23004939140971736
],
[
-0.5262404671802441,
1.1772199087411963,
-1.111062797748466
],
[
-0.1851856604573895,
-1.3069481129956517,
-0.55744700089... | [
[
1.0813349462852238,
-5.5970220815212715,
4.527836966093186
],
[
-5.5970220815212715,
3.021257939808154,
-10.096509442281135
],
[
4.527836966093184,
-10.096509442281135,
-2.6567630140940333
]
] | true | null | null | null | null | null | 3.362924 | 1.626134 | null | CO_1012552278358768187983195 | 101255227835876818798319590390199000316167090848820984993193037852397685686167901649408432448635653743534735294918164402305188456008465577331875383768729 | 3464141504124380531300207719558748350560245008716093940674884041606392406038040852641386809654594344785177286720598231753048928717395632382681671305704765 | [
[
16.3999889955,
0,
0
],
[
0,
16.3999889955,
0
],
[
0,
0,
16.3999889955
]
] | [
[
1.4721450121810573,
0.8551118262143654,
0.736129906052013
],
[
2.7663993437279264,
2.748211755931917,
-0.0574819614292275
],
[
4.049419682812878,
3.8604426096177313,
1.55635895567295
],
[
2.7222505733520403,
-0.010299193089174,
2.6028422534758047
],
... | [
true,
true,
true
] | H10Si214 | H5Si107 | A107B5 | [
"H",
"Si"
] | [
0.044642857142857144,
0.9553571428571429
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 224 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_divacancy_54"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/4279/MD_1164716458349002602324279.json | null | {"energy-sigma": 0.112, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.163, 0.1, 0.1, 0.1, 0.1, 0.1, 0.122, 0.1, 0.115, 0.1, 0.101, 0.1, 0.1, 0.125, 0.105, 0.143, 0.1, 0.1, 0.1, 0.1, 0.1, 0.11, 0.1, 0.1, 0.1, 0.139, 0.1, 0.113, 0.1, 0.1, 0.1, 0.1, 0.1, 0.101, 0.102, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_2337409200080081089742338 | 2337409200080081089742338247058215253017971299834152869262890322586929916540683308724641709353243609181563647369297657333267887082303488799539111115164191 | 2025-04-16T21:52:07 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,297.731302 | [
[
0.04701548899475979,
0.967935792339123,
1.3109826914640281
],
[
0.02978316980753132,
-0.19403334808508307,
-0.3874020654449079
],
[
0.41372195638619974,
-0.16708842144046318,
0.36098241561719424
],
[
-0.16775922281848984,
-0.166269010174932,
0.0712903227... | [
[
41.57034711305674,
3.5973178123194978,
3.8226531562679225
],
[
3.5973178123194978,
43.90015361566635,
9.065723748496449
],
[
3.8226531562679216,
9.065723748496449,
38.395533070640546
]
] | true | null | null | null | null | null | 13.255001 | 0.594754 | null | CO_1173698716732530501720709 | 11736987167325305017207098303197796652125625514952969331304889356852381802624404790873578262726209421444134501828826442876022083225485473986013304750356010 | 7739927400813551144096387150556212118914074505465336605826937012276441953382262382716340508530706776131513753420631394206903315221665085041845445021944725 | [
[
16.33848228960137,
-0.0164528681184967,
0.0045584411172399
],
[
-0.0160444056527942,
16.486950226634914,
0.1667670554970167
],
[
0.004509425621355599,
0.16714284096546297,
16.271118659757715
]
] | [
[
33.56672653749181,
-0.08724268112446557,
24.27740452079132
],
[
32.07267867204301,
11.108329549063297,
23.71993821530027
],
[
37.03116629434207,
-1.4623871228072673,
20.850260654759417
],
[
37.71295713744392,
-0.18102076170017112,
12.19118315183898
],
... | [
true,
true,
true
] | H13Si216 | H13Si216 | A216B13 | [
"H",
"Si"
] | [
0.056768558951965066,
0.9432314410480349
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 229 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_6"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/4232/MD_5312656012197728105834232.json | null | {"energy-sigma": 0.3435, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.165, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8993824961293043718000191 | 8993824961293043718000191351343566596259903601884742386479379992659389985576594211083566863919345367044552746361918764581858514545138036031458604239074976 | 2025-04-16T15:44:54 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,529.456125 | [
[
0.6859734705208277,
0.15816257221103713,
0.42220506127949625
],
[
-0.00928786085850292,
-0.12200871764124291,
-0.09959947789189628
],
[
0.17342876715994837,
-0.21279238961141547,
0.6301920550475549
],
[
0.5022160590687804,
-0.12729748128478752,
0.3043466... | [
[
57.59815558891239,
-8.251364495924753,
-0.8392585893165518
],
[
-8.251364495924753,
54.951263114914035,
-4.664341006009297
],
[
-0.8392585893165518,
-4.664341006009297,
64.61080668618241
]
] | true | null | null | null | null | null | 3.861272 | 0.625859 | null | CO_6531160527535553233475423 | 6531160527535553233475423732278509348507446231055519145257065499244172347762233305808941015511983266172782143329739685114935310777069305005599137503811458 | 8753304764270223870654544596870998057491489654964202331362248884167856391938776084690712614090291980694789032231036619067170993992097540997118038249017612 | [
[
16.40961835988806,
0.0785046347939568,
-0.031326368691819304
],
[
0.07825848731864131,
16.439041188104106,
-0.007072637457398701
],
[
-0.032557106068396804,
-0.007548522576342001,
16.291090145607804
]
] | [
[
7.891186117711878,
3.7787050705920295,
14.74826566704412
],
[
7.297191235196357,
14.725275492849653,
14.296522692479764
],
[
12.060599434889031,
2.975483193075165,
12.93759499272429
],
[
10.338765025393734,
3.5887235261940207,
3.2800545921483835
],
[... | [
true,
true,
true
] | H29Si216 | H29Si216 | A216B29 | [
"H",
"Si"
] | [
0.11836734693877551,
0.8816326530612245
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 245 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorphous_261"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/6049/MD_2972582327762961656496049.json | null | {"energy-sigma": 0.3675, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_2358186005294512040991222 | 2358186005294512040991222008790643354141670315681126532408821949563239206058016051481729393601289682779264717856098278385470527939723272646086200964770314 | 2025-04-16T20:58:52 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,510.55271 | [
[
0.02913216594046982,
0.4250512748689002,
-0.024758972901429952
],
[
0.006128486641104961,
-0.022274770941102882,
-0.14906060226718093
],
[
-0.21644310205549375,
-0.11466075574679171,
0.6690635679407457
],
[
-0.04758061794412834,
-0.3087961767130847,
-0.0... | [
[
70.8961236795104,
-0.3271942349746648,
-11.94460929407511
],
[
-0.3271942349746649,
67.13540969480161,
-9.456317334267784
],
[
-11.94460929407511,
-9.456317334267784,
73.9014633192777
]
] | true | null | null | null | null | null | 5.115845 | 0.722301 | null | CO_3829937264382254752659172 | 3829937264382254752659172368556931356820059258874515922383539962260368931162061200895518831495780975332849322090599196406178112217047470663061591425766567 | 9708364217205462169223885165578827548333369565188558011302909644491307576372503821840393929208756170381753274380274064755832616157500715474122898472996291 | [
[
16.402918010039137,
0.08883953653542,
0.0087756927707625
],
[
0.08870831122296,
16.45908244377202,
0.03293755342746
],
[
0.008759289606704999,
0.032970359755575,
16.296297443665388
]
] | [
[
7.821704432975169,
3.7268087157624343,
14.831978786670334
],
[
7.221921098896276,
14.650556511561572,
14.443774944819914
],
[
11.97939638314923,
2.9149587154825585,
13.04868584172954
],
[
10.26924514674083,
3.5083530171610553,
3.424029271690665
],
[
... | [
true,
true,
true
] | H28Si216 | H7Si54 | A54B7 | [
"H",
"Si"
] | [
0.11475409836065574,
0.8852459016393442
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 244 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorphous_262"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/2378/MD_1383597961978751557372378.json | null | {"energy-sigma": 0.366, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.184, 0.1, 0.1, 0.1, 0.105, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8926921440515487442876170 | 8926921440515487442876170795439947771724932499100774836302376298397652003477884529185779870439518603696922686177532329499171816735558419545060079403174428 | 2025-04-16T18:21:33 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,081.155415 | [
[
0.3739024769614704,
0.4872321714840214,
-0.4901488333591974
],
[
0.14960439104239223,
0.3633270065586373,
1.575231897400227
],
[
-0.24661399454530336,
-0.05050447891420073,
-0.3440542581893393
],
[
-0.788128112879887,
1.7929304701835491,
-0.0879441432546... | [
[
11.562582701576398,
16.846966373266817,
179.3297905987329
],
[
16.84696637326682,
65.48005930343886,
22.554420036799527
],
[
179.3297905987329,
22.554420036799527,
25.58775205378194
]
] | true | null | null | null | null | null | 3.394892 | 1.168643 | null | CO_1118099227131837678815508 | 11180992271318376788155083827859112558800277426140475216291469107601278778271760523951854453252785634452852610626589157526407254180559969378639358111887023 | 6870439745944766626836906675691766592173062465855377251173457996903171248759209340343091356318666975237237193052886426131069506655663395946995306187151265 | [
[
16.51412570135774,
-0.2557585064193126,
-0.39395499929429156
],
[
0.1817618427508092,
16.08027296981084,
-0.08787413575636739
],
[
-0.6806074019092061,
-0.0450687426853488,
16.383314006129517
]
] | [
[
11.74973346119241,
14.493423686483844,
14.704856886222514
],
[
1.3846892086870384,
1.3261890555166498,
0.8831210216714034
],
[
2.9609420508269455,
2.6465842664366166,
-0.13746627351035567
],
[
4.292693659738814,
3.8017863450306772,
1.2848523615749303
]... | [
true,
true,
true
] | H4Si215 | H4Si215 | A215B4 | [
"H",
"Si"
] | [
0.0182648401826484,
0.9817351598173516
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 219 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_vacancy_96"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/3062/MD_1332708359311717229383062.json | null | {"energy-sigma": 0.1095, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.124, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.109, 0.109, 0.1, 0.1, 0.14, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.126, 0.1, 0.1, 0.1, 0.1, 0.1, 0.115, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.136, 0.1, 0... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_8875373117756657773113595 | 887537311775665777311359521583301299713289961683850378931169681712582353264637039298493044571473124122350117007435273739298675817642820939662955871941498 | 2025-04-16T15:40:19 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,961.063228 | [
[
-0.2589684127191469,
0.4545215411589695,
0.14252922342240876
],
[
0.11153686278281182,
0.2066831862602116,
0.19362042857066727
],
[
-0.23090376970760254,
0.03039946375277081,
-0.32173320735247374
],
[
-0.19925474876923976,
0.014125138407829517,
0.2861511... | [
[
5.537260715808623,
-0.20649840565529032,
9.617096268003896
],
[
-0.2064984056552903,
7.913782829448408,
-3.980764062776839
],
[
9.617096268003896,
-3.980764062776839,
3.817236423616292
]
] | true | null | null | null | null | null | 0.868372 | 0.338323 | null | CO_1145036650080158274946235 | 11450366500801582749462354547985227864900125785626756461021444496541360330079552871868393117774942985781269173560566537012008657061867203279111219769815878 | 4433815392022503834734768637443638286190294753382578103499833077871639795309811179793373847607507150097882720375693294418289805012066581932270223716648508 | [
[
10.914011036500002,
0,
0
],
[
0,
10.914011036500002,
0
],
[
0,
0,
10.914011036500002
]
] | [
[
9.532810197797817,
1.7636168714101084,
4.840669486996773
],
[
3.5783331424931095,
0.885507194045324,
10.51855276060346
],
[
4.0017531146651635,
4.525996720792405,
3.7021853397353115
],
[
9.423746485510073,
4.188721037731445,
1.4327040567834282
],
[
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_158"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/0868/MD_2213349001615371503560868.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_2391952057756824004036880 | 2391952057756824004036880175492847281180911848238033040422627660949510640715497259097807314418310255268007919465997069253756800923241584683921246552594584 | 2025-04-16T21:22:14 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,311.510449 | [
[
0.39363956695158714,
0.5777972995019814,
0.5010402926058767
],
[
-0.0843132283214879,
-0.602864033710233,
-0.7710264058429221
],
[
0.8375645546440984,
-0.15854618112480323,
0.8088828463557184
],
[
1.3684720922014753,
-0.4427690187405727,
1.38758234671453... | [
[
18.696866255640828,
11.659803443379554,
10.912897751888828
],
[
11.659803443379555,
28.079616671989196,
-3.8072003625716477
],
[
10.912897751888828,
-3.8072003625716477,
40.252160779256975
]
] | true | null | null | null | null | null | 5.286458 | 1.486232 | null | CO_4045445160116605939329271 | 4045445160116605939329271261750763534293232834370922068866639989232332357209557610723189997847995417439156055962523516914213388840512631245221652289158707 | 4761447808094411816432854244339876434182437866213733568399651807440275158691705087429247601587225489235119852912097643541270201615567761442256754838542232 | [
[
16.3502463575,
0,
0
],
[
0.15550719310618252,
16.504478231390298,
0
],
[
0.101796633821795,
0.0621309361585,
16.294851722840793
]
] | [
[
7.821449364766282,
3.7646932745534483,
14.880377195231745
],
[
7.076935991803612,
14.767164819403142,
14.410466209843289
],
[
11.157180845933631,
2.75067715585547,
13.612817806268014
],
[
10.256084433654456,
3.00895709249099,
3.2620343807355536
],
[
... | [
true,
true,
true
] | H15Si216 | H5Si72 | A72B5 | [
"H",
"Si"
] | [
0.06493506493506493,
0.935064935064935
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 231 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_249"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/3594/MD_9534899191095980132773594.json | null | {"energy-sigma": 0.34650000000000003, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.143, 0.1, 0.147, 0.162, 0.1, 0.1, 0.101, 0.1, 0.1, 0.1, 0.11, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.179, 0.112, 0.1, 0.134, 0.103, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.102, 0.1, 0.1, 0.103, 0.143, 0.1, 0.1, 0.1, 0.1... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_9018696940277626144162669 | 9018696940277626144162669873843285481780023807563711297678946018003377112512953364903516067866737318518219564005733532665821448627780704743090778664129003 | 2025-04-16T16:24:43 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,323.810026 | [
[
-0.9284122471367425,
-0.91544796278096,
-1.0176866802839883
],
[
0.12454254193424884,
-0.34858505998450423,
-0.718501809478681
],
[
0.21731470675902392,
0.38582572077312505,
-0.20960113368804767
],
[
0.2569333828582497,
-0.344275630357404,
-0.80650585948... | [
[
13.57524096555844,
3.0050518531316515,
-4.9720683215121815
],
[
3.005051853131651,
8.582977403097795,
0.6624039031096651
],
[
-4.9720683215121815,
0.6624039031096651,
15.122196422210889
]
] | true | null | null | null | null | null | 3.252102 | 1.093064 | null | CO_7580217036704436054396584 | 758021703670443605439658499762090537631457314470862178482960416613581411441016992312276119025437669615848911964435077683873581743678249433164421506413800 | 12649102579933407731768002661460808204486516274039523919475678845781356509571773215062256384039324440651697544672242640669267101177708664597459707847641627 | [
[
16.3852778749,
0,
0
],
[
0,
16.3852778749,
0
],
[
0,
0,
16.3852778749
]
] | [
[
-0.4080098043628849,
-0.49388504570523584,
-2.1474217477286444
],
[
-0.18149972302026732,
0.08377792577436372,
0.1536283653550624
],
[
1.3969924063360992,
1.376854899827847,
1.5989409561442418
],
[
2.6933464359645627,
2.771962999208333,
0.128263955204717... | [
true,
true,
true
] | H6Si217 | H6Si217 | A217B6 | [
"H",
"Si"
] | [
0.026905829596412557,
0.9730941704035875
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 223 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_interstitial_70"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/5380/MD_6739931950885209868535380.json | null | {"energy-sigma": 0.1115, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.115, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.102, 0.117, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_2492752593508237019071587 | 2492752593508237019071587427478814114672084357302852615885359186434011545968495434545805305551742329202316071782859324701453529833143300293460315500756890 | 2025-04-16T20:18:09 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,801.127648 | [
[
-1.340616480052459,
-0.8509211896717356,
0.1928393267744063
],
[
-0.3777365092148752,
-0.09447577920990519,
-0.2790160922319375
],
[
0.558846196408234,
-1.3182977432103813,
-1.195132799506668
],
[
0.48096561648722447,
-0.2836764777352379,
1.0349778777830... | [
[
8.090991606149869,
-5.308012334774541,
-7.739569478769566
],
[
-5.308012334774541,
3.9910667867130014,
1.805623455832802
],
[
-7.739569478769566,
1.805623455832802,
3.140317596186275
]
] | true | null | null | null | null | null | 5.189547 | 1.45073 | null | CO_7414146456637901326645423 | 7414146456637901326645423140961809923426310404524976494948955117852498400834817059150500478184554158243586255976791483777573650311705937281818610862824079 | 10448145395673535326087695738777850684074611032394995262087683471694992183222431709187199844056977521029269805959261648138257309805453601207150989915055003 | [
[
10.877257047329985,
0.031262080830208795,
0.07327118179272318
],
[
0.031196815525761593,
10.886035230778134,
-0.007505510011427998
],
[
0.07409787564905439,
-0.007287958996604,
10.884022883891012
]
] | [
[
7.34180831154831,
9.57504344606171,
10.644012990051657
],
[
0.366274327333057,
-0.12864661710602415,
1.2251918399799877
],
[
2.9773118174550377,
2.815615937932025,
1.30126399108857
],
[
4.377402708047706,
4.09509437039612,
2.4905229299500773
],
[
... | [
true,
true,
true
] | H4Si63 | H4Si63 | A63B4 | [
"H",
"Si"
] | [
0.05970149253731343,
0.9402985074626866
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 67 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_diamondVacancy_312"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/2265/MD_1125922746945238314602265.json | null | {"energy-sigma": 0.0335, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.126, 0.143, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.145, 0.1, 0.1, 0.1, 0.1, 0.259, 0.1, 0.1, 0.1, 0.1, 0.133, 0.1, 0.107, 0.1, 0.1, 0.1, 0.1, 0.114, 0.117, 0.1... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_9092550207620939320850047 | 9092550207620939320850047472209167936000997178393775581718577398952958914520998525576886426018356017170208536242601027282890639358189824892507343641166950 | 2025-04-16T17:20:02 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,258.660784 | [
[
-0.10698857747146986,
0.25756818876179427,
0.19444112538885858
],
[
-0.1372792834691984,
-0.41175763192160664,
-0.028488875389368774
],
[
-0.7005179562063732,
-1.3255906834509814,
-0.2491221077851078
],
[
0.3125186229955951,
0.09764878028549995,
-0.78986... | [
[
27.733571051198044,
-9.916975187840935,
-0.8449440743003487
],
[
-9.916975187840935,
56.10590365138871,
13.187596030467645
],
[
-0.8449440743003486,
13.187596030467645,
48.04861398593131
]
] | true | null | null | null | null | null | 2.217185 | 0.874065 | null | CO_3446163899182601729667513 | 3446163899182601729667513403667524142361079289207665190817717276484035983855072280757917999703439201684511406908447969685012492744545490756898288357232440 | 12520628873723458300068940981825270921146709412810896446018196823973128732451308757080674148025008405023332814317598263584536510398626243403979196105833675 | [
[
16.3957026618,
0,
0
],
[
0.07573175059485421,
16.453218786737597,
0
],
[
0.026692203933410406,
0.41135178408190026,
16.322364683793772
]
] | [
[
15.33855366213459,
15.120233404200858,
9.512726020276512
],
[
13.979105615501709,
9.94636776212713,
8.697275910970292
],
[
2.656697355647957,
13.7494788810124,
6.038737317913414
],
[
3.1084432323777342,
15.136150352344936,
13.740220227719284
],
[
... | [
true,
true,
true
] | H10Si216 | H5Si108 | A108B5 | [
"H",
"Si"
] | [
0.04424778761061947,
0.9557522123893806
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 226 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_177"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/6016/MD_1980073668130303986216016.json | null | {"energy-sigma": 0.339, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_9096816607680037127255398 | 90968166076800371272553981605503273215578550098039687099016824270617758271502346761368921385820730725690697377990319909091308473185233717944707823697771 | 2025-04-16T18:33:43 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,291.7123 | [
[
0.9951170035626642,
0.9087731162593236,
-0.4148244463474792
],
[
-0.22740320981422094,
0.3254785364723335,
-0.15883363069959577
],
[
-0.015375209814485511,
0.42980447727425797,
-0.4383014661362833
],
[
0.31579009740495145,
0.44275564899290787,
0.61093421... | [
[
-34.67235817470472,
2.624858235914054,
-15.918755639958773
],
[
2.624858235914054,
-67.42655071547226,
6.978084664091517
],
[
-15.918755639958773,
6.978084664091517,
-40.36628142491829
]
] | true | null | null | null | null | null | 5.509027 | 1.228846 | null | CO_2689464229253465714074602 | 2689464229253465714074602247934996719390126167734781555063277773220577386069973919018183599591323030785140346554147006815006497698729699913767940068303954 | 5115409998152443443672432764989920360987802042354651142900615490172399953619790525475201844934555857355524631385647679927531050425189717541637289694240391 | [
[
16.365857079,
0,
0
],
[
0.109143900859851,
16.44850465724895,
0
],
[
0.012438051380040002,
0.077852382124803,
16.338444268392678
]
] | [
[
15.525810727820595,
8.65484293813009,
8.920378969236864
],
[
1.3447612005672274,
1.858020663935994,
5.349956127896695
],
[
8.263209614815326,
16.338017119522913,
4.853807168104023
],
[
4.344544247033948,
4.204743822693715,
3.4339152274442304
],
[
... | [
true,
true,
true
] | H18Si216 | HSi12 | A12B | [
"H",
"Si"
] | [
0.07692307692307693,
0.9230769230769231
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 234 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_250"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/7297/MD_1037585941857419296617297.json | null | {"energy-sigma": 0.35100000000000003, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.121, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.275, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.101, 0.1, 0.139, 0.1, 0.1... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_9101787384298249214410543 | 9101787384298249214410543346247928675277794296102270320385343056197853147347648366901207974081875334186246420067832854342511426802576516189435716355260431 | 2025-04-16T20:45:40 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,933.004819 | [
[
0.5829981313435769,
-1.466202890746688,
-0.47429334107090826
],
[
0.2592093252876448,
-1.0685254028898081,
0.16643613202074165
],
[
0.5903964869023031,
0.9817197450709686,
0.48608443006910734
],
[
-0.9541271569962035,
-0.27633571493568315,
0.475653970006... | [
[
4.560852068905306,
1.4921446988814757,
0.8225048378391009
],
[
1.4921446988814757,
9.265442847335892,
-4.476434096644427
],
[
0.8225048378391009,
-4.476434096644427,
1.7761997677052428
]
] | true | null | null | null | null | null | 3.755916 | 1.424252 | null | CO_8767344955077905208427955 | 8767344955077905208427955204293241767868231600747046227540304443364558526010262186285725586996171247827154510074461833830466723739998395021486744342281797 | 1906970446896183297623875773254614813906547994502404375430426899277981806866440903014969360483234467740408100739362642716154819359799880051796604212731741 | [
[
10.7504953435,
0,
0
],
[
0,
10.7504953435,
0
],
[
0,
0,
10.7504953435
]
] | [
[
32.559079203268226,
28.52901951285969,
-8.510876900074676
],
[
28.45857151687374,
2.758964122974466,
12.326216946987483
],
[
6.3105730181205315,
-8.19325351515097,
8.535570787878695
],
[
31.043657128162437,
5.181534496155474,
42.25107002475187
],
[
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_300"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/1524/MD_1306870179600089257021524.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.145, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.188, 0.153, 0.1, 0.1, 0.1, 0.1, 0.103, 0.1, 0.1, 0.101, 0.1, 0.122, 0.1, 0.1, 0.102, 0.15, 0.1, 0.1, 0.126, 0.15, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.115, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_2521763138581105652398306 | 2521763138581105652398306821560432761993701072091169403650130914502755703794740946601303242471559650027393522328445751291582382131823651599194770679454328 | 2025-04-16T15:23:03 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,323.306784 | [
[
2.0865524975181837,
1.3878158030776093,
0.8685754272420004
],
[
-0.25065011567687184,
-0.8154124254267665,
-0.945628882581518
],
[
0.14207593755446665,
1.0191195572789067,
0.28680936956783837
],
[
-0.04398389871177318,
0.5560853435154589,
1.3619486837831... | [
[
49.16070435469035,
2.1231932713667203,
4.194504000388014
],
[
2.1231932713667208,
50.78502702658181,
15.696464541889684
],
[
4.194504000388013,
15.696464541889684,
42.75121489263217
]
] | true | null | null | null | null | null | 4.021645 | 1.209965 | null | CO_1224367788219458111775494 | 12243677882194581117754941502092909333699689335076585186065333538373458844106160484494464786788221410989680654965135902192831824518617349013941064024679345 | 119981836994765937586964133812121149500802434346559874782179032240182148424381800683450078030252599607849187083925514551915818003441757101648485311808721 | [
[
16.3199774331,
0,
0
],
[
0,
16.3199774331,
0
],
[
0,
0,
16.3199774331
]
] | [
[
-4.6833112840218405,
-2.106239967538453,
2.079132485022074
],
[
0.037144268637735595,
0.0506082500200431,
0.011032304744775599
],
[
1.4359295344287366,
1.199861060858945,
1.379854091968605
],
[
2.7191530400159567,
2.602661041098489,
-0.0508693696589727
... | [
true,
true,
true
] | H6Si217 | H6Si217 | A217B6 | [
"H",
"Si"
] | [
0.026905829596412557,
0.9730941704035875
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 223 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_diamondInterstitial_317"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/2997/MD_1291736517359423737382997.json | null | {"energy-sigma": 0.1115, "force-atom-sigma": [0.133, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.101, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_9103948381979584435804916 | 9103948381979584435804916519651816984953162460863078852152132512341545261575132610596142927636993712747400794909176791182536022101242497725311007344517223 | 2025-04-16T17:04:26 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,322.71837 | [
[
-0.8335055506751805,
0.04345193702103455,
0.08394221782379052
],
[
-0.5199016641239509,
0.5554749631124557,
0.7207474128652984
],
[
0.11286689556492441,
-1.6102192414862702,
0.4195907613899697
],
[
-0.2346544981486346,
0.42783629615168456,
-0.33520117124... | [
[
77.12911529858829,
11.583094210199427,
11.227809340733566
],
[
11.583094210199425,
4.969950844459914,
0.718644395055942
],
[
11.227809340733566,
0.718644395055942,
61.08881090781719
]
] | true | null | null | null | null | null | 3.325845 | 1.255333 | null | CO_7464999276733748022716572 | 7464999276733748022716572054200998492995439345589308943991319489235532963147861646658691786867524441783752947069117532259409928354004518543652874917818981 | 8571731140462940215954606658830670275409205522656147592045898066018553170715083971756282911609101368314666889080065202368515953234410107037111691828979660 | [
[
16.3502463575,
0,
0
],
[
0.15550719310618252,
16.504478231390298,
0
],
[
0.101796633821795,
0.0621309361585,
16.294851722840793
]
] | [
[
7.821078214173967,
3.305682998411536,
14.853458149628755
],
[
7.427691286812517,
14.591223088399358,
14.478954121785584
],
[
11.707567743893705,
2.868429995097549,
13.256040715525643
],
[
10.246493379141146,
2.9889885366145754,
3.4617264795982443
],
... | [
true,
true,
true
] | H15Si216 | H5Si72 | A72B5 | [
"H",
"Si"
] | [
0.06493506493506493,
0.935064935064935
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 231 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_220"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/4044/MD_6329420547370296979144044.json | null | {"energy-sigma": 0.34650000000000003, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.102, 0.116, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.101, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.144, 0.1, 0.105, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.166, 0.1, 0.1, 0.1, 0.1,... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_2549723804269882483571142 | 2549723804269882483571142157654344431677386363798155556804026024633849942632702841365802742326110045618421114024185890043158586352909808953617164933433047 | 2025-04-16T17:58:31 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,348.36683 | [
[
0.6455549235565038,
0.3207099074350548,
0.5157624416690445
],
[
0.011725782923067328,
0.06251514030674046,
0.27378055046852
],
[
-0.03946312422735682,
-0.34401543449900507,
-0.5606611396537264
],
[
-0.7428370642233506,
-0.6661659322449388,
0.522070391461... | [
[
71.90542860901891,
-1.8533343266377238,
1.6916604811225178
],
[
-1.8533343266377238,
67.67430577395024,
9.76746622783328
],
[
1.6916604811225178,
9.76746622783328,
72.55212399107974
]
] | true | null | null | null | null | null | 2.543307 | 1.215312 | null | CO_1075434968964274317512617 | 10754349689642743175126170663762422352781271699664226488704211929728761792986844853740322850678445603521620307120576555251501551061324628450684445429764083 | 1357618607081373668825296460976621852234914396251539814722867344406268733335426540735498829344543361239593825606568669204638517055639444928984669470533795 | [
[
16.254729908999998,
0,
0
],
[
0,
16.254729908999998,
0
],
[
0,
0,
16.254729908999998
]
] | [
[
-0.519631205730912,
-2.0943894393148317,
-0.392470453652805
],
[
0.05277910801452299,
0.17633131005283198,
0.127697158165104
],
[
1.594556494613082,
1.485828606251781,
1.404636230356326
],
[
2.8198055256936834,
2.893553235290817,
-0.15500510441222398
]... | [
true,
true,
true
] | H8Si217 | H8Si217 | A217B8 | [
"H",
"Si"
] | [
0.035555555555555556,
0.9644444444444444
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 225 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_interstitial_85"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/4669/MD_9960698923590658964134669.json | null | {"energy-sigma": 0.1125, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.104, 0.107, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.111, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.11, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.105, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_9957750668582308607434667 | 9957750668582308607434667365682453684917038169676560606953871891306497089026475798715782562198536129231276711533362037289748707872796496212586680185298923 | 2025-04-17T18:37:27 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,922.951583 | [
[
1.0555212664015632,
2.222596364881051,
-1.586271452313347
],
[
-1.4387000342475957,
-1.7553707352246979,
-3.163076866169505
],
[
-1.7145204996771213,
-0.041114802285019944,
-1.5610514802280144
],
[
-0.43791631455932517,
-0.5373982929380906,
0.81295084919... | [
[
103.43080330160244,
8.468797235800315,
1.841531317294946
],
[
8.468797235800315,
137.89016642147726,
-4.996590369122186
],
[
1.8415313172949461,
-4.996590369122186,
116.52373666074638
]
] | true | null | null | null | null | null | 12.74541 | 2.568765 | null | CO_4988309151482542049256609 | 4988309151482542049256609835931188371642387434466996805411081327487162370054592402872975994485320787484810590398664838885652137604385369125726575055748252 | 5750587124162457400659802630064914810656481062825961360009604512239837665572993092457045394134182463281639879029563877232239495002109796529760370956731718 | [
[
9.799987616100001,
0,
0
],
[
0,
9.799987616100001,
0
],
[
0,
0,
9.799987616100001
]
] | [
[
33.816983866665744,
24.764059106528666,
-10.405617050787365
],
[
26.586513803556702,
7.029609516929459,
11.253609979208498
],
[
4.1702279302294984,
-6.807806397214269,
9.440200670750121
],
[
27.942773289699243,
7.417728226477484,
38.42340924568786
],
... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 72 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_136"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/4149/MD_1993730854419567351844149.json | null | {"energy-sigma": 0.216, "force-atom-sigma": [0.146, 0.195, 0.116, 0.1, 0.637, 0.1, 0.16, 0.1, 0.2, 0.18, 0.102, 0.147, 0.1, 0.159, 0.1, 0.108, 0.271, 0.1, 0.1, 0.335, 0.1, 0.119, 0.106, 0.308, 0.281, 0.138, 0.1, 0.1, 0.1, 0.116, 0.1, 0.1, 0.1, 0.1, 0.13, 0.195, 0.1, 0.1, 0.1, 0.127, 0.229, 0.1, 0.1, 0.252, 0.1, 0.1, 0.... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_9976963414495214512424305 | 9976963414495214512424305197246272860187595163174409222887495289840239885560540018435696526916194752132962863221633697936043110467334561069893849297613017 | 2025-04-16T18:59:53 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,807.651808 | [
[
0.035650432148109236,
0.41685896198731237,
-0.11418073038352007
],
[
2.0227536043250938,
0.8728285496625894,
2.454878504150785
],
[
0.024890099272757506,
-0.38204722439463545,
-0.8455120982992079
],
[
0.33019317229788897,
0.32229756497024625,
0.554201751... | [
[
3.8122087510419256,
2.68147892230151,
4.395964339436768
],
[
2.68147892230151,
0.30611573537778297,
3.067089829269648
],
[
4.395964339436768,
3.067089829269648,
3.811022255943562
]
] | true | null | null | null | null | null | 4.285442 | 0.767101 | null | CO_3665804257067052896904764 | 3665804257067052896904764088505989018557834931081254217642322280275232819178691945373028364791041910344937859532884922313425550089650843338819752902478924 | 11229388810811379894309508350337918656070763737742650928359931980837689530925328796957777050266243500621406737306699304935726114184680552920488190747206261 | [
[
10.8931614627,
-0.0011655682765089,
-0.0002505427136421
],
[
-0.0011655682765089,
10.89074318085528,
0.0016121878964796
],
[
-0.0002505427136421,
0.0016121878964796,
10.892703949918566
]
] | [
[
6.894879924307133,
9.481987253323895,
9.527721102408895
],
[
1.2736632963355647,
1.252728818636548,
1.2133642010587888
],
[
2.702326476440034,
2.6899017364756785,
0.02906077615019106
],
[
4.036389085137832,
4.0480621969612605,
1.3499393915296827
],
[... | [
true,
true,
true
] | H4Si63 | H4Si63 | A63B4 | [
"H",
"Si"
] | [
0.05970149253731343,
0.9402985074626866
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 67 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_vacancy_119"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/2903/MD_9169613142182145585402903.json | null | {"energy-sigma": 0.0335, "force-atom-sigma": [0.1, 0.165, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_9149596228223118429099862 | 9149596228223118429099862273239469865003066039461830579827656461697064622682838441405357735986942703967617785298283741529666874736930646166253774051995621 | 2025-04-16T18:45:49 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -13,877.825802 | [
[
0.32096650374600555,
-0.2476005276566442,
-0.7076579156804246
],
[
-0.07945949569811235,
-1.2217439966807326,
0.9850547257817327
],
[
0.12291734626138325,
1.0037528321119777,
-0.2689754117356952
],
[
1.1093028761568247,
-0.4435202957151199,
0.05170801331... | [
[
-35.33575500535481,
-5.534780347035072,
5.154248952527593
],
[
-5.534780347035074,
-52.915817570838186,
-8.596106629771526
],
[
5.154248952527593,
-8.596106629771526,
-30.657170295961567
]
] | true | null | null | null | null | null | 4.490188 | 1.336666 | null | CO_5057174703485670126732885 | 5057174703485670126732885379297054900163650937159552325055179205994801146412364085785815554666808211639145290145208865225468226518415546366698135390084563 | 5556780204358886056260338179657537207093801220914702128662374122037203552417716226396401829582069323593982965803159140582643132396304615322169999197361008 | [
[
13.849990867899999,
0,
0
],
[
0,
13.849990867899999,
0
],
[
0,
0,
13.849990867899999
]
] | [
[
2.304195280710787,
9.179787797234987,
13.487688956786602
],
[
10.60110156008062,
4.029336293225543,
8.602146228107483
],
[
12.561789367285753,
13.365421237404782,
7.514381795333484
],
[
11.349250366782842,
2.879565451335957,
3.3474042928627505
],
[
... | [
true,
true,
true
] | H17Si128 | H17Si128 | A128B17 | [
"H",
"Si"
] | [
0.11724137931034483,
0.8827586206896552
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 145 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_liquid_198"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/3508/MD_4605665851451611155443508.json | null | {"energy-sigma": 0.435, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.108, 0.1, 0.1, 0.1, 0.1, 0.1, 0.116, 0.1, 0.1, 0.1, 0.1, 0.1, 0.225, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.162, 0.1, 0.1, 0.1, 0.1, 0.116, 0.1, 0.1, 0.151, 0.1, 0.119, 0.1, 0.105, 0.1, 0.1, 0.1, 0.116, 0.1, 0.1, 0.1, 0.1, 0.... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_9166933966698509824165550 | 9166933966698509824165550414545776774284660225582468755773374040400797202785792533417343454787979641905920214771632177243033333519177511841888554562104336 | 2025-04-16T21:43:16 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,253.281766 | [
[
1.0435221749829642,
-0.6541946087637974,
0.09458170874909529
],
[
0.06419561474398924,
-0.027526253557505334,
-0.27647506884403517
],
[
0.3252175692823384,
-0.027698003392891222,
0.29727916754201333
],
[
-0.13889599449450754,
-0.06232744961836966,
0.0934... | [
[
40.48164321263744,
8.980253057421264,
-2.0829030195992795
],
[
8.980253057421264,
37.053112323509815,
-6.04323893500758
],
[
-2.082903019599279,
-6.04323893500758,
22.15451393573779
]
] | true | null | null | null | null | null | 11.782034 | 0.57141 | null | CO_1164834590219446300668268 | 11648345902194463006682687597582254156727966945460477799789768787171753055797801205264318227822758524612000787043507667391880786329962800445025922546058133 | 11805369700922345159190636371414049292837790503609746089589057648116182855713322962811344868721043288086319078796402217804042688895438944706112522793570339 | [
[
16.364201948813314,
0.05161424137379841,
-0.11564928465080321
],
[
0.0513687709804544,
16.413263298096336,
0.0885493532256256
],
[
-0.1155020024147968,
0.0887620942331904,
16.338362098740635
]
] | [
[
33.89704098272803,
0.9051966224953345,
23.90731075995976
],
[
32.43599629213667,
12.012558455566705,
23.171956739088426
],
[
37.39625416923253,
-0.37831733375248383,
20.250356662223115
],
[
38.161110458445236,
0.9110502731419443,
11.624237385050808
],
... | [
true,
true,
true
] | H10Si216 | H5Si108 | A108B5 | [
"H",
"Si"
] | [
0.04424778761061947,
0.9557522123893806
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 226 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_amorph_10"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/7588/MD_8193358024695603859467588.json | null | {"energy-sigma": 0.339, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, ... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_2639005341994724236497761 | 2639005341994724236497761774233027551335939957702281395006787708499926517844530836376017086136136885967626730573652610148698701545244406946613617139148079 | 2025-04-16T15:23:08 | DS_8arvjtldu4fw_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,352.063064 | [
[
-0.07845033685995423,
0.5625095072683809,
-1.023518975592212
],
[
-0.6158121201024988,
-0.1549255506129707,
1.45756140576567
],
[
0.6159329620525457,
0.3277141125482022,
0.34750725263429816
],
[
-0.11586249037342894,
0.1836699938711622,
0.81637761836395
... | [
[
12.666455122877498,
-6.5957656937688,
13.260195206762381
],
[
-6.5957656937688,
17.33963387835239,
-1.8418059745000446
],
[
13.260195206762383,
-1.8418059745000446,
15.376656458161554
]
] | true | null | null | null | null | null | 3.126405 | 1.129659 | null | CO_1153816478061490016300882 | 11538164780614900163008828492668249203522891471616436761361547187517954920065149872597583505557538423223862646106794511630412590266866607297620804304267907 | 296111036797075523491326946955607778278444181568363785741039188002395643404558526597360257697363647095737098454844104647768532358047029913760190737595492 | [
[
16.3852778749,
0,
0
],
[
0,
16.3852778749,
0
],
[
0,
0,
16.3852778749
]
] | [
[
1.5501128280770398,
-3.79737007389745,
-1.1550801637910757
],
[
0.004473180859847701,
0.18970874723559222,
-0.026511379601588204
],
[
1.3011713013236839,
1.4792465012680973,
1.4203741978635815
],
[
2.7786481925812923,
2.710501821899583,
-0.07846909574289... | [
true,
true,
true
] | H8Si217 | H8Si217 | A217B8 | [
"H",
"Si"
] | [
0.035555555555555556,
0.9644444444444444
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 225 | 2 | 3 | [
1,
1,
1
] | [
"training_structures_diamondInterstitial_320"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/3845/MD_1287488472501305147143845.json | null | {"energy-sigma": 0.1125, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.101, 0.1, 0.1, 0.1, 0.105, 0.1, 0.1, 0.1, 0.118, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1... | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.