DFT-Polymorphs -- ColabFit
Collection
Datasets from DFT-Polymorphs in ColabFit format • 18 items • Updated
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4970834071046185709105576 | 4970834071046185709105576222648674716051134450443741444057745506272075061015561432151490002778664941719282458533557137722588703751675370996580690436988739 | 2025-04-16T16:32:15 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,206.161048 | [
[
1.14351719,
-2.69998708,
-2.24748834
],
[
1.24510545,
2.02874806,
-1.16310319
],
[
-0.58245816,
-0.31701714,
-0.96728017
],
[
0.63336057,
-2.02648669,
-0.43645299
],
[
-2.04764728,
-1.74461166,
-0.75006086
],
[
1.77890819,
0.4... | [] | null | null | null | null | null | null | 7.308698 | 2.961149 | null | CO_6138712111864971702026277 | 6138712111864971702026277367971939327077864435342839513347557347266663491455461262191294441081474567895780799513772030011440989620645641631252013470607183 | 1089799796151307665882402439683343972536023776588751193972756548930952705971111155324717687003110771050206325767911913269450058018753998787854969244210427 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
5.18614,
3.4889,
0.053226
],
[
1.37352,
2.63478,
1.95045
],
[
0.184454,
6.20061,
3.89887
],
[
6.40169,
1.6409,
5.38199
],
[
2.70494,
4.50334,
1.73017
],
[
1.44708,
-0.0831865,
3.61147
],
[
5.74591,
2.51413,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1008669221093327779295419 | 10086692210933277792954195912192706790273879258250869663438456990234938785556208306040815887355952128790295661064573635577034377790524470609985681396393983 | 2025-04-16T17:11:24 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.700776 | [
[
1.26793756,
-2.91299362,
-0.48199565
],
[
0.26969834,
-0.36579636,
-1.68275176
],
[
-0.99920726,
0.78852281,
-1.07782403
],
[
-0.19744258,
0.58471584,
0.67577412
],
[
0.60752082,
0.40928605,
-0.24228361
],
[
2.46478641,
-0.314... | [] | null | null | null | null | null | null | 11.593839 | 3.031713 | null | CO_8761913691658128891824395 | 8761913691658128891824395895352067388825012610654015062744554730975789846512465925514695730137904254762246423458317368563448296489466878528047178571026320 | 9842933580523533179946373255135730435723286282883100895264433011372446399638670967353315030581106506003130280191713582409539862443898587638498079575171360 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
5.20762,
3.53482,
0.0372755
],
[
1.71453,
2.76876,
2.04479
],
[
0.237401,
5.72864,
3.84197
],
[
6.14016,
1.42154,
5.52662
],
[
2.713,
4.66209,
1.72627
],
[
1.48018,
0.13564,
3.52337
],
[
5.69367,
2.45384,
4... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1009573012461019916880559 | 10095730124610199168805592813225409136573218379872538701849690679776059868270617969267260865333908882371136162703332689355342922619268311088974800316503464 | 2025-04-16T21:56:50 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,940.507248 | [
[
-0.97928233,
1.10419219,
1.72340563
],
[
2.72813321,
-1.33212412,
0.12402012
],
[
0.75436791,
0.56544461,
-1.01678949
],
[
-3.77420103,
-1.3003566,
1.73939161
],
[
1.20198185,
-0.52259684,
1.21738092
],
[
-0.81897324,
1.666510... | [] | null | null | null | null | null | null | 8.935455 | 3.191983 | null | CO_2086340425499463254699468 | 2086340425499463254699468327774135163230769189801535313681057845196074586671625042298852238124776213579219061075261778017967932055457769423521714380902194 | 12721921009824388406518664860177469884169198906802758457363095701365601187255735893652917488514135367141970423998972387444268811620828590133632612801943562 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.45269,
9.54361,
4.31292
],
[
4.02213,
1.86848,
0.313979
],
[
0.419954,
3.89125,
3.17216
],
[
2.35549,
7.44047,
1.86661
],
[
1.57031,
10.5627,
3.90306
],
[
0.977583,
0.813053,
0.978034
],
[
2.37827,
4.94088,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1013595744551916255545009 | 10135957445519162555450097169919575174377678353966952531464257296289279278674847768863902769088684454364142419107709478466269819281751183145449866871651415 | 2025-04-16T17:32:29 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,206.624724 | [
[
-0.48268476,
-0.51168946,
-1.44198065
],
[
0.49763808,
0.72383201,
-1.59960611
],
[
-3.1672626,
-0.1018166,
-2.83799289
],
[
-1.26506404,
0.81320516,
-2.15221246
],
[
-0.26006289,
-0.56557247,
-3.32792233
],
[
-2.98996772,
0.4... | [] | null | null | null | null | null | null | 7.045127 | 2.303082 | null | CO_1325329088467898245393961 | 13253290884678982453939613545866152271144578971998457035602134129561537188270245034587864979552666328879204633615019852512803937173218879458486087813145250 | 1211967092323128865305526889310740447045678481648739751978414422731963844708634862660657857574303423999046766206305324825909964721770055145707907881479802 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
5.09218,
3.09406,
0.265008
],
[
1.46464,
2.69199,
1.73357
],
[
0.387277,
6.01252,
3.74509
],
[
6.23273,
1.25172,
5.40876
],
[
2.6511,
4.52513,
1.85748
],
[
1.67263,
0.237085,
3.63084
],
[
5.53413,
2.21233,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1015416438992039984111316 | 10154164389920399841113165326182507282974603196742005186138318181052666544090524732578880443884304646137763678355273431999180848231744320658892082745069137 | 2025-04-16T16:33:01 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,942.178528 | [
[
-2.37653166,
1.93611753,
1.27061728
],
[
1.19076532,
-0.38068467,
-0.36283072
],
[
-0.97868413,
0.3231845,
0.19057844
],
[
0.48208037,
0.28089279,
0.62942608
],
[
0.69754498,
0.11514255,
0.19545212
],
[
-1.65067273,
2.76316466... | [] | null | null | null | null | null | null | 8.243026 | 2.250899 | null | CO_4797282319908207356324340 | 4797282319908207356324340181728299148588620921834619629286091506153983941406647811138627322352854755400595362778423265231357616930086224660691001273861187 | 9447607985885340972529834981822578912430979540369436741386374000984779562974423706820162017820559833813553780417764535072698651592298170513271201149149773 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.73317,
9.24619,
4.16441
],
[
4.18512,
2.15158,
0.394613
],
[
0.503618,
4.10918,
3.18381
],
[
2.38727,
7.37117,
2.04854
],
[
1.36607,
10.4211,
3.67848
],
[
1.00203,
0.852264,
0.988518
],
[
2.5528,
4.79239,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1017958088513347036225898 | 10179580885133470362258983386209534832766337327089523825694789090765520257375081979628758524142655836440368832240550565696508877294695940727543964746639081 | 2025-04-16T21:57:13 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.566273 | [
[
0.77683724,
-1.71009946,
0.54624976
],
[
-0.14977083,
-0.24258977,
-1.23330694
],
[
-2.32183311,
0.90256676,
-2.2313833
],
[
-1.28765532,
2.56880627,
0.16099031
],
[
0.06699818,
0.20019484,
-0.61662004
],
[
0.13478773,
-0.0226... | [] | null | null | null | null | null | null | 9.581939 | 2.666182 | null | CO_8410931326097961186180395 | 8410931326097961186180395048298175594666057355792690154316411733668787153660425950358456024735221847637119732498080157931864939966715244570919569225661098 | 12782266338752215016926701043791502315300357901017854423141334427370768998797910561054437625916683419826958072874992971705813144297188548005487952445403228 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
5.17903,
3.55692,
-0.0106659
],
[
1.73543,
2.73651,
2.03843
],
[
0.240195,
5.71525,
3.84122
],
[
6.14731,
1.41932,
5.52254
],
[
2.7506,
4.63409,
1.75943
],
[
1.50071,
0.102861,
3.5586
],
[
5.65808,
2.51624,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4608582722492200919429851 | 4608582722492200919429851976327568521087670346017048668048150777592548135993444712592309407618736325387306962507962773039052473377601782029418461343977872 | 2025-04-16T16:09:54 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.323837 | [
[
0.25959974,
-0.47961119,
-0.6447998
],
[
0.48972201,
1.65506221,
-2.58703081
],
[
0.62964311,
0.08457727,
-0.04565785
],
[
0.85064928,
-1.06255684,
0.75260837
],
[
-0.78794253,
-1.15284506,
-1.19518685
],
[
1.97143808,
1.32415... | [] | null | null | null | null | null | null | 6.86259 | 2.669353 | null | CO_3121708206696082182894261 | 3121708206696082182894261233430839252795367751099169493599736130672447985103955173641779223409810281875411465346351128331437701858038430750641955326379236 | 6262510853963152834168878924107966604026340614424887951835673555250059937507420952169002563448812687534787278297805137384822372888526741416767047705494444 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
4.94932,
3.20284,
0.00353609
],
[
1.47862,
2.812,
2.08613
],
[
0.351082,
6.21374,
3.71639
],
[
6.33216,
1.49533,
5.31855
],
[
2.4392,
4.82569,
1.8891
],
[
1.68481,
-0.498489,
3.74228
],
[
5.69645,
2.40608,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1064726968778196930293524 | 10647269687781969302935243326079496100564350853919869078488537562767832050348439275812437333730384959372407250339439439141667807657924679443101648853968522 | 2025-04-16T16:05:31 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.835787 | [
[
-0.00249197,
0.07014748,
1.63594055
],
[
-0.80510987,
-1.51432995,
0.58821329
],
[
-3.52986784,
0.91272853,
-1.70438871
],
[
-1.64377531,
3.27321978,
-1.09111001
],
[
-1.17781923,
-2.19827766,
-1.92082047
],
[
-2.2552632,
0.16... | [] | null | null | null | null | null | null | 6.153375 | 2.74033 | null | CO_7916264108995975467156425 | 7916264108995975467156425152144378449460802306050700296686372167511092076410561809064434497348423594644685751959853232465916390603605246125420743780211428 | 1000229531033724123748313607283472589721051425608439159072452777763972582701341300112048116907249302423272327132763836481794774276592654277319112456507484 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
5.15685,
3.45848,
-0.080896
],
[
1.67893,
2.76089,
1.94026
],
[
0.294391,
5.64408,
3.81224
],
[
6.18415,
1.37668,
5.51931
],
[
2.7682,
4.66874,
1.7642
],
[
1.53873,
0.110345,
3.60696
],
[
5.6361,
2.441,
4.9... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4741787178485629244217217 | 4741787178485629244217217495136507445503344992749003120319855029472958119175926088412477234265942783315550679541058990449444076976008116565565493141944457 | 2025-04-16T21:44:51 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,940.326781 | [
[
-0.1158626,
0.70890944,
0.10692423
],
[
-1.50200289,
0.98523078,
0.72928258
],
[
3.60107489,
1.37039987,
-1.30478254
],
[
-2.87173901,
-1.05603259,
0.87611846
],
[
2.53836635,
-2.04960391,
2.23964435
],
[
-0.61073316,
0.768730... | [] | null | null | null | null | null | null | 7.077725 | 2.719133 | null | CO_1079547664286646169422451 | 10795476642866461694224510860753328021714704443528359146673399301304972392179243842584237014822235013115892557246122279806234543908742578988583728159528416 | 8458266296386609040944601908247884129171997565374934086227030992598861242938914227363323808038717512440306459366831587309569433021247752744196385031254313 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.78852,
9.1436,
4.19532
],
[
4.2264,
2.10625,
0.393148
],
[
0.507881,
4.07117,
3.22673
],
[
2.44863,
7.33751,
2.06483
],
[
1.34545,
10.4414,
3.64624
],
[
1.08944,
0.990845,
1.01421
],
[
2.62458,
4.72626,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4761384685097031453167820 | 4761384685097031453167820323348194377983295447080011659323722395646911405109573017036717007881445181714625876867875886986990111938565981939909428216902218 | 2025-04-16T17:07:03 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.835515 | [
[
0.94050833,
-0.75286224,
-0.49715859
],
[
-0.52159833,
0.06111328,
0.24273287
],
[
0.96993925,
-0.20097205,
-0.70217233
],
[
-1.22780869,
2.77408026,
-1.9147288
],
[
-0.29109953,
-0.68245325,
-0.85484255
],
[
-1.01306098,
-0.5... | [] | null | null | null | null | null | null | 4.661691 | 2.057588 | null | CO_6583887631521712308066555 | 6583887631521712308066555723210186927795958183895801224996603954858233065991858792155205605935176065204838204248995012493591156726328066206180795461082206 | 7946327762076626783125390051978224693322065142106750047244330719048958563103901335383012041065206172694424352025948187635203175435724588837699124898924100 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
4.99611,
3.13753,
0.273536
],
[
1.50508,
2.68674,
1.73636
],
[
0.336708,
5.98161,
3.72378
],
[
6.19227,
1.24141,
5.46114
],
[
2.67252,
4.56843,
1.81496
],
[
1.66737,
0.240375,
3.72926
],
[
5.59234,
2.29261,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4761815642163046040841623 | 4761815642163046040841623491273162540064472081399070131889378093273256673263168767868252450162132188746985408178360886019732354904702193757128936708780595 | 2025-04-16T16:32:13 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,206.176434 | [
[
0.68921454,
-1.82017674,
-1.41163074
],
[
2.52796575,
3.51034121,
-0.40313412
],
[
-2.78145614,
-0.58317726,
-2.60006655
],
[
-1.9371529,
1.23873711,
-1.47281587
],
[
-1.14698434,
-1.6958977,
-1.11844412
],
[
4.30518831,
1.034... | [] | null | null | null | null | null | null | 5.921644 | 2.962401 | null | CO_5955451177871424439305264 | 5955451177871424439305264162536918058397123511704442682804589677329181076752427750508473524270896205421392962069018996486231382102549648434286021533263011 | 11423888978522384597210743488187212023825382685311048506927922315100040431745178044012054630986453247520381653549472832531603423854671982691602728461291016 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
5.18533,
3.47774,
0.0553738
],
[
1.36934,
2.6023,
1.80381
],
[
0.214227,
6.20655,
3.89922
],
[
6.40657,
1.57689,
5.36363
],
[
2.65822,
4.55989,
1.7765
],
[
1.40495,
-0.0859646,
3.59107
],
[
5.70597,
2.53315,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4522696884208309552506003 | 4522696884208309552506003984551599114136846701075705719564607137679273734353238743551365137591203401327684470152704864096611083562241335475841636411364363 | 2025-04-16T21:44:51 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,206.482454 | [
[
0.80836793,
-0.6096424,
-0.82733131
],
[
2.05672432,
1.71357268,
-2.37593505
],
[
-0.93473696,
-0.40291795,
-1.28299214
],
[
-1.59029634,
2.16328307,
-1.51783158
],
[
0.10462725,
-0.48486044,
-0.58849387
],
[
2.98394956,
-1.17... | [] | null | null | null | null | null | null | 7.755333 | 2.622124 | null | CO_7051518056017621242069349 | 7051518056017621242069349855193721945183597843220994537159016417228610486049992406326683547228996591783433018184922210262347385749057257799022772198137542 | 408166288588811285177333323844216483128721855769373482299009032704764700858260452506614200374118128705077451566814560154863922798264086778634838181140596 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
4.94178,
3.18149,
0.103175
],
[
1.33915,
2.91356,
1.94594
],
[
0.30569,
5.99502,
3.77305
],
[
6.15288,
1.27474,
5.46169
],
[
2.73621,
4.66677,
1.76368
],
[
1.54773,
0.227913,
3.60294
],
[
5.60731,
2.332,
4.... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1077026338276599618191779 | 10770263382765996181917799825895937094716715462365935147134778293224124678041972557489895120271426868924568424935187602073340655680629168972548668980293400 | 2025-04-16T18:46:47 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,941.013629 | [
[
1.00456419,
-0.2108304,
1.09391216
],
[
2.57013705,
-0.86841848,
-0.40508509
],
[
1.04464589,
1.86614115,
0.14919305
],
[
-3.09275593,
-0.57950082,
0.87013925
],
[
0.11783648,
-0.33090954,
1.38015073
],
[
-1.50924011,
2.024598... | [] | null | null | null | null | null | null | 6.147541 | 2.817729 | null | CO_2512496565867488623820770 | 2512496565867488623820770359667181756427296488415100968535244351800326199958512579397802384460569464855089304525863478048071175843649840566847635887547749 | 6336272924947302799648887353766793504684205305264700304706877153276604437092323429170862971967069563731406098978869425615255525529248232156394136518752138 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.44386,
9.5945,
4.27485
],
[
4.05427,
1.82041,
0.349409
],
[
0.434707,
3.84803,
3.13383
],
[
2.39002,
7.41048,
1.9514
],
[
1.59985,
10.5084,
3.85427
],
[
1.06392,
0.873928,
0.958478
],
[
2.39327,
4.93786,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/1435/MD_7998428903418588483551435.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"} |
PO_5187615709642718597013089 | 5187615709642718597013089065317936855349377248193334729410409372710218882000786099940057051219793634639011814741325571091209234624544396561946614210806860 | 2025-04-16T20:26:39 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.45522 | [
[
0.37359389,
-0.59778085,
0.24637884
],
[
0.38297648,
2.30806157,
-0.90561967
],
[
-2.39840219,
-0.68323756,
-0.39536661
],
[
1.28128097,
-1.68316346,
1.86968156
],
[
-0.95675726,
-0.78955135,
-0.20337061
],
[
1.4636308,
1.3645... | [] | null | null | null | null | null | null | 8.23492 | 2.740064 | null | CO_1028951573832856828578587 | 10289515738328568285785878599599928916048355517802982419999945454863073619132874346153104493848444098143083423085748145807771456391278952579835405185329541 | 1139643209793219882091446639815232118230652986521784005455178602770364798288018529571304662025364221040844619101624410593334761791307254761313526452661532 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
4.94958,
3.19736,
-0.0567734
],
[
1.46163,
2.80966,
2.05721
],
[
0.417622,
6.24092,
3.66547
],
[
6.35348,
1.50088,
5.32269
],
[
2.45386,
4.85962,
1.85852
],
[
1.70053,
-0.470895,
3.74241
],
[
5.70599,
2.39637,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_5203266720107550420714326 | 5203266720107550420714326670920979268331137708835641754842059432267318347684069973490416522482100740437873839963868599071987006826927954505225895706806030 | 2025-04-16T17:29:32 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,942.069361 | [
[
-2.24184532,
1.96891817,
0.86227258
],
[
-0.65551845,
0.44656928,
0.22704954
],
[
2.76320015,
1.14409688,
-0.69296245
],
[
-1.06058437,
-0.51722075,
0.15462257
],
[
2.100229,
-1.68876134,
1.40906763
],
[
-1.65671686,
2.1091619... | [] | null | null | null | null | null | null | 5.987357 | 2.319906 | null | CO_9861385271011011546824799 | 9861385271011011546824799577668794483056659349344657729440444232348645062575834307388959772196176663833549457059626218706832369992936625530533798285025616 | 2213813262047128762370043422155780923423132822142099975114291508514140512122613141070078343545768524277040451378301758967902924864901379709684790223441515 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.77832,
9.17382,
4.16979
],
[
4.22482,
2.11843,
0.387878
],
[
0.492607,
4.11374,
3.204
],
[
2.434,
7.34672,
2.07534
],
[
1.34186,
10.4683,
3.66466
],
[
1.08597,
0.978113,
1.06566
],
[
2.64042,
4.72955,
3.... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_5255298288192297993033216 | 5255298288192297993033216644772812205126812272903138170789266233375639943187753384256643663653319798089231162698116430825474954735518827450897877889393110 | 2025-04-16T15:23:08 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.018463 | [
[
0.01788419,
0.73693991,
0.3918853
],
[
2.32222551,
1.30040237,
-2.12071581
],
[
-2.95895678,
-0.52991675,
-2.25915214
],
[
-1.29097845,
2.30080783,
-1.72450986
],
[
-0.22538819,
-1.59306811,
-1.77142294
],
[
2.68287956,
-1.099... | [] | null | null | null | null | null | null | 7.255521 | 3.011146 | null | CO_1145209692752850497796195 | 11452096927528504977961959187858166532577982454061976936747130281772617244826215600482274434618942401139300755729282319756778668752794940721496867176887000 | 5102000159176402016311903585288259008162157777130768247951497586667687134867486694690495493620549098997241015365622084167114240341948758871546023585660846 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
4.96325,
3.19034,
0.107278
],
[
1.35416,
2.9139,
1.92729
],
[
0.328221,
6.01969,
3.77154
],
[
6.15648,
1.28815,
5.48221
],
[
2.73886,
4.69078,
1.78622
],
[
1.5404,
0.254501,
3.59687
],
[
5.63671,
2.36759,
4... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_5290056729017976996067180 | 5290056729017976996067180847470333214366401935819675992610083222675512852318720545335116671888557711406326361844285020321397859553506024057427478394687201 | 2025-04-16T18:22:11 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,939.950104 | [
[
-1.89063789,
0.43192273,
1.85374566
],
[
3.23276075,
-2.68796618,
-1.37293197
],
[
3.69698509,
2.11275282,
-0.28929375
],
[
-2.62600334,
-1.92377387,
1.38988136
],
[
-0.11456552,
-0.91355251,
0.91682587
],
[
-0.99777998,
1.568... | [] | null | null | null | null | null | null | 8.890879 | 3.189454 | null | CO_1077395902990060864666424 | 10773959029900608646664244829674298959270096943006028358208675098967130534032082029373159540885085441544382172635928736903284173507909822261924451266961439 | 5789235348258573151360825837701242501890483674921110324183448293215197407337705395330839915853790342071777028579260790316157777594140276822652430780284211 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.47285,
9.70558,
4.11662
],
[
4.14852,
2.17083,
0.520041
],
[
0.344874,
3.87585,
3.02697
],
[
2.3096,
7.62983,
2.03808
],
[
1.6286,
10.9236,
3.95257
],
[
0.938657,
0.807019,
1.06546
],
[
2.38576,
4.79572,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1090549836615227729583540 | 10905498366152277295835406616566840441149321656123072355024326593583303826900151177013258809730409049034354375918495808448244027140184722390169031259498049 | 2025-04-16T19:01:02 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.800258 | [
[
0.20897975,
0.17573135,
0.71977612
],
[
2.03554242,
1.3847284,
-1.73862164
],
[
-0.10370629,
-0.57965016,
0.11183024
],
[
-1.79944448,
2.60109365,
-0.87695407
],
[
-0.41492372,
-1.2140881,
-1.17438282
],
[
0.38069313,
-0.86795... | [] | null | null | null | null | null | null | 6.356935 | 2.611316 | null | CO_1505655254068279150831587 | 1505655254068279150831587228651956343159093747549037969263249574024111146868527724649147874091711399403891396083140791378404729072101326614378110518244943 | 11767347665059969208178385050451571574875183767475422754038188543112184393557066639208757911197233896659691219471690410212926145783303446935087373667291074 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
4.96001,
3.15202,
0.104832
],
[
1.37311,
2.87885,
1.94524
],
[
0.283396,
6.02551,
3.75134
],
[
6.22399,
1.2772,
5.4515
],
[
2.77634,
4.67251,
1.8285
],
[
1.56666,
0.251894,
3.571
],
[
5.60347,
2.30727,
4.92... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_5306610996118590870649981 | 5306610996118590870649981085746924002915416239919294811819029017171075397898747317673608130472425223819243526480598738845175655962486702485680022954112254 | 2025-04-16T20:53:47 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,204.95249 | [
[
1.80830896,
-1.98919057,
-2.39140239
],
[
1.29507671,
3.9990517,
-1.38643058
],
[
-0.77798433,
-0.50355518,
-0.86345462
],
[
-1.2408022,
1.19996014,
-1.81878053
],
[
0.90071639,
2.00497555,
1.18852237
],
[
2.55905311,
-1.16521... | [] | null | null | null | null | null | null | 8.054393 | 3.345796 | null | CO_9137082451202871185823968 | 9137082451202871185823968707016068349986808322678585240374722874473026129351432974211787426489581584706169013885344726672993055167912781303785713047355385 | 11290494519361974495152674351416639746800224772744435080344328860319595662347426039153650805540919164050006785369198807246845579556838202104953443789695159 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
4.92171,
3.39791,
0.206378
],
[
1.80536,
2.54968,
1.89096
],
[
0.336836,
5.86758,
3.69355
],
[
6.23631,
1.54802,
5.60841
],
[
2.46067,
4.73524,
1.70085
],
[
1.53767,
0.0496246,
3.55898
],
[
5.60975,
2.5365,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1099816594244454190577867 | 10998165942444541905778672164196518798015091798420144204269875138324638140322621451279666134911710908707761003727155308506493237392598356117407134296262797 | 2025-04-16T21:23:51 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,206.398054 | [
[
1.39933338,
-1.72322365,
-1.85711392
],
[
0.89370731,
1.52708112,
-0.18091853
],
[
-3.49412981,
-0.65936824,
-1.13214097
],
[
0.00378149,
-0.35627237,
-1.30182887
],
[
-0.12775333,
-0.80323618,
0.54396766
],
[
-0.45555143,
1.1... | [] | null | null | null | null | null | null | 4.998414 | 2.333977 | null | CO_4006044469483923235379495 | 4006044469483923235379495712118045196760245151486300838390371800841620022061007153561477806479221672926463516798391334207196032180684691071250135054017541 | 11644229140449686494101361391372449157912201615348553616136753362701076134164778915112268800403677935409043034870517450209850715911897492458450149669884736 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
4.94768,
3.21512,
-0.0260165
],
[
1.35819,
2.8068,
2.04407
],
[
0.448098,
6.19812,
3.63507
],
[
6.32264,
1.48804,
5.34054
],
[
2.38878,
4.85085,
1.86004
],
[
1.71617,
-0.415933,
3.71176
],
[
5.65379,
2.35624,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1103115600136181876615627 | 11031156001361818766156271082997158492185669209535204837731831868019524358462067103004265272029896964236442988926677576268860326443040944640784860999713578 | 2025-04-16T21:29:37 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.868001 | [
[
0.4274968,
-0.38247245,
-1.15408705
],
[
1.39880239,
1.78082832,
-1.83496136
],
[
-2.51677665,
-1.31314025,
-1.04910878
],
[
-0.60051178,
0.52597363,
0.27478172
],
[
-1.07873197,
-3.99187078,
-1.21485596
],
[
2.72266975,
-0.52... | [] | null | null | null | null | null | null | 6.771129 | 2.744055 | null | CO_3274904534330377436447701 | 3274904534330377436447701322755479615095779171728076656728382217112745657321782339155830135208229446018645671443203357229129647741232332051220284345535819 | 13265487810267409092791390146782009830861261955232683426314071388840847075519894114558474991248981523484136465725627614078332293992019798201365742740932350 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
5.0736,
3.30727,
0.0999356
],
[
1.6044,
2.82615,
2.05236
],
[
0.292015,
6.05571,
3.82637
],
[
6.25274,
1.40999,
5.31796
],
[
2.49921,
4.9326,
1.72698
],
[
1.48046,
-0.287962,
3.61844
],
[
5.71585,
2.47223,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1106794620716585359522316 | 11067946207165853595223166618823819660606976576526635692564689790456363461145163557442896723214140286786616278572097014623453326539436854664757042569851742 | 2025-04-16T18:14:52 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,939.322036 | [
[
3.54982875,
-1.48533595,
-0.54918628
],
[
-2.50401687,
0.29490599,
0.9320778
],
[
1.00736409,
2.21291364,
0.10886011
],
[
-2.19793857,
-0.92050321,
1.72756412
],
[
3.08065879,
-1.93115205,
1.45063533
],
[
0.09247514,
0.4256977... | [] | null | null | null | null | null | null | 9.896878 | 2.847397 | null | CO_9426671368660792482687138 | 9426671368660792482687138613458405256246968212766915713050419058611139821996214775020593891911364068392281254735986781122844725695365578255887276333047422 | 9033194239983711018620135419510478986940629334067231009616167847645180326316296111543934977358428319324762578758894918571800317754683802638460915132897294 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.41392,
9.55144,
4.3162
],
[
4.1212,
1.87366,
0.338746
],
[
0.450115,
3.8512,
3.18499
],
[
2.29919,
7.46019,
1.86802
],
[
1.55978,
10.5515,
3.86507
],
[
0.983846,
0.866715,
1.0265
],
[
2.41142,
4.93182,
3... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_5620699544849346366578528 | 562069954484934636657852832717271308761447253135504130222807056404231873903044580936556036528645600886282485432007798271182606264136735777644808223937058 | 2025-04-16T20:56:38 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,939.58626 | [
[
-0.86405816,
1.26021499,
-0.05784348
],
[
-2.04203535,
1.54387533,
0.35319493
],
[
5.36137502,
2.04746471,
-0.36191533
],
[
0.82523263,
-0.49353023,
0.56340388
],
[
2.84091542,
-2.05890592,
2.08073179
],
[
0.2758262,
0.6861737... | [] | null | null | null | null | null | null | 8.4773 | 3.014016 | null | CO_8213708890440941166516709 | 8213708890440941166516709114234825564601640721073239419458815664790416551335289969586956834270069517512749967662775982278412734215503143409078072187412345 | 12027556769123771471430523563495533222100895377687090242549877254726062299505567122400504686603486327024129474760743945053907465646721149512879856396698715 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.74404,
9.1665,
4.19184
],
[
4.26399,
2.09983,
0.406216
],
[
0.440793,
4.06938,
3.16368
],
[
2.39186,
7.37814,
2.06651
],
[
1.35521,
10.4452,
3.63039
],
[
1.05522,
0.950534,
1.00119
],
[
2.5993,
4.76607,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_5599448509501508375820905 | 5599448509501508375820905981017499509977616486139036132164314162546275015025658235000513600067278242049338918942467341664235948631252229443224776381684583 | 2025-04-16T17:39:34 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.548131 | [
[
0.68257795,
-1.43611924,
-2.33996799
],
[
2.64094368,
2.16916667,
-2.36809572
],
[
-0.93999835,
-0.147441,
-0.35084934
],
[
-2.12157965,
2.58004389,
-2.43563161
],
[
-0.08485953,
-0.75167944,
-1.69252884
],
[
1.3930699,
-0.826... | [] | null | null | null | null | null | null | 5.803755 | 2.755172 | null | CO_1279829533440346689279579 | 12798295334403466892795795809122157937063264771662582344289401665018867353257151371976017086553717049572187969873804037375503967024300326202745620562430021 | 9019410857641628520173537177987644445549292301072058388007457649281485403479681624260959066161994473139425370413527985119895685731811293813956485211846791 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
4.98093,
3.18164,
0.142716
],
[
1.34994,
2.86147,
1.94655
],
[
0.275303,
5.97181,
3.8029
],
[
6.22019,
1.29887,
5.47828
],
[
2.72788,
4.65047,
1.82811
],
[
1.53393,
0.278568,
3.53028
],
[
5.60357,
2.30416,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_5672198668328189299108850 | 5672198668328189299108850561393054291582936036371383028878841178222621831122984980051276151196623002397242881761946553544190792856002135796956693956770437 | 2025-04-16T18:25:21 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,940.775349 | [
[
-3.4299623,
2.49087363,
1.66555211
],
[
-3.35238402,
1.70915032,
0.30004266
],
[
3.19403598,
0.21519756,
0.33285911
],
[
-0.55477343,
-1.09437882,
0.19962932
],
[
2.09358068,
-1.41225651,
1.93104427
],
[
-1.73120879,
1.8982877... | [] | null | null | null | null | null | null | 9.27493 | 2.902475 | null | CO_5984441855827266991864102 | 5984441855827266991864102140630512027509234371911974932053036950563184752511257362942087584919290448072341792189809049947968622955445917615991938861783760 | 4846810554937484997752869974140745566577847701845502681506223389045913853876659362081232663177201877226405896161963964624689008926467776982797327321345835 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.70134,
9.17072,
4.13431
],
[
4.27262,
2.14982,
0.449271
],
[
0.483658,
4.11445,
3.15075
],
[
2.37424,
7.36497,
2.04812
],
[
1.37125,
10.4115,
3.6536
],
[
1.05593,
0.882202,
1.03664
],
[
2.5595,
4.81556,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1112989849882269014027154 | 11129898498822690140271543891211548543035428416953794720002497957140245391911040112102759056029449530129657044760407307761151416998380328482307403194062221 | 2025-04-16T18:46:38 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,940.620751 | [
[
-2.55689325,
2.54880775,
1.26525573
],
[
0.83741206,
-0.86493831,
-0.00728193
],
[
3.13071006,
0.36187408,
0.09674561
],
[
-2.40124477,
-1.55497749,
0.70424344
],
[
1.9611453,
-0.92232314,
1.16543999
],
[
-2.69917213,
2.640626... | [] | null | null | null | null | null | null | 8.167097 | 2.978032 | null | CO_3647503728003092268316098 | 3647503728003092268316098291135885976045062132152861255568967599181297692347998671049528440068013588868291554027567264589507229287423090362075536188457040 | 8550577517913201402351841741739015730866126628539816513376112915434654945480221190525165647215920805651964921438003673428818110677496124773051910534294251 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.7131,
9.18647,
4.14737
],
[
4.22556,
2.21187,
0.433438
],
[
0.487654,
4.1222,
3.18003
],
[
2.38443,
7.41072,
2.02495
],
[
1.37994,
10.441,
3.67166
],
[
1.06334,
0.872548,
1.05425
],
[
2.57251,
4.79738,
3... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1114880516801809563913927 | 11148805168018095639139270880527396201444069410912086138678581535817386703525574731504494805884478085461121952881200447216800001199377002097484479606056358 | 2025-04-16T16:08:59 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,204.595022 | [
[
2.16044642,
-1.96496505,
-2.01169957
],
[
1.58605141,
0.85760945,
-1.76826607
],
[
-0.34521,
-0.35122226,
0.22250225
],
[
-1.7682562,
2.49131629,
-1.4595579
],
[
-0.52116843,
-1.65421427,
-2.16942882
],
[
2.64248609,
-1.161551... | [] | null | null | null | null | null | null | 11.022697 | 3.108915 | null | CO_7625172169402619981997122 | 7625172169402619981997122690444881190581313828364691547568400967453447327490762414774416642805072758114693011452838089766340181296197199500729841723718996 | 4552966255817034060055069096074847619359929675649897011713787922806916900471951280282997651203759730161663373306643145069171193370596175747261024659192850 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
4.94063,
3.17161,
0.115456
],
[
1.3725,
2.87664,
1.93615
],
[
0.287968,
6.00525,
3.75401
],
[
6.2136,
1.28336,
5.44556
],
[
2.74585,
4.65888,
1.84047
],
[
1.52866,
0.250782,
3.51617
],
[
5.63148,
2.31377,
4... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1115845552686594324804268 | 11158455526865943248042687998004280336896142762395553864294842242046405915815512068697684404007576969383302879578262125879686890716811868409157956416858483 | 2025-04-16T16:24:43 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,940.295571 | [
[
-1.24360007,
1.05056079,
1.20133829
],
[
0.84745225,
-0.19976888,
-0.38808361
],
[
-0.05809234,
0.85324909,
0.34077657
],
[
-2.68191782,
-1.26507227,
0.64203152
],
[
0.44428701,
-0.23521233,
0.21768349
],
[
-2.05361066,
2.7395... | [] | null | null | null | null | null | null | 6.538348 | 2.628251 | null | CO_8996698263169555466797609 | 8996698263169555466797609990196970304583593755226259034766260251564444683810425898057649291031724726052427020410466204178691189275396983886946687430758239 | 4354983065187533961758979709183900640729702104242932055925843315663723398496176017245107064084345436239623786187040230665274106280584328217173258353793478 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.41215,
9.54509,
4.30179
],
[
4.0458,
1.79854,
0.359755
],
[
0.418463,
3.87508,
3.14348
],
[
2.37986,
7.43631,
1.95413
],
[
1.59462,
10.5331,
3.89237
],
[
1.03017,
0.814082,
0.977046
],
[
2.39965,
4.95167,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_5717147581051369935707842 | 5717147581051369935707842366002694305179486502884151049454602436003628375008434662007487461769823529452950453692577863158514813136998907173598676564800662 | 2025-04-16T16:04:01 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.01168 | [
[
1.16360987,
-2.0439413,
-1.12879353
],
[
2.81015629,
2.69715358,
-1.92852241
],
[
0.72575109,
-0.33682221,
-1.1204395
],
[
0.3615726,
-1.01439165,
-0.5721629
],
[
0.446097,
0.61924022,
-0.78406069
],
[
2.48551788,
0.21075209,
... | [] | null | null | null | null | null | null | 9.841024 | 3.109545 | null | CO_1029884097963262454106176 | 10298840979632624541061760367449577295804078394363986229340650447588954344640776983150618052039906111828610027341447688844492353799649678862847364649130460 | 12778294403860901190756501507901133782983660481122624284514051519912051512393827229176317300510699940666811300186732165218163777044714649316367241028278250 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
5.17155,
3.46647,
0.0499149
],
[
1.32456,
2.71129,
1.96616
],
[
0.210907,
6.23056,
3.87558
],
[
6.41518,
1.60255,
5.37026
],
[
2.69523,
4.52844,
1.85351
],
[
1.5083,
-0.0927481,
3.6202
],
[
5.75387,
2.51289,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1117514422096009611376469 | 11175144220960096113764697180741471628569159816507246883103128243749556876988860967613569450244183995356876001822527957051169066242666007849873913257176690 | 2025-04-16T21:28:46 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,204.764403 | [
[
-0.10282678,
0.7775402,
-0.6058774
],
[
-1.08878792,
-1.91191671,
0.51153687
],
[
1.30097501,
-0.06091515,
-1.04847808
],
[
-0.38471186,
1.64079718,
-2.13294646
],
[
0.5337449,
0.49230621,
-1.38825045
],
[
2.04951167,
-0.26144... | [] | null | null | null | null | null | null | 6.989658 | 2.700584 | null | CO_2339739283891394351631785 | 2339739283891394351631785069957596593584446249033825945647721606912719974549531568171770233119347907106595508352299323404845468855638009744276856185478328 | 12673697834688671876412147208047139390921728277122808514355388377054578098349224496809178588043426778164398862896960749721271352871549975744280863445720977 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
5.01015,
3.07057,
0.269068
],
[
1.50286,
2.7275,
1.73284
],
[
0.359163,
5.99671,
3.72751
],
[
6.20193,
1.26629,
5.46287
],
[
2.62927,
4.55762,
1.82099
],
[
1.6489,
0.238591,
3.73055
],
[
5.59719,
2.2894,
4.... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_5725843194360705798455879 | 572584319436070579845587911374185404793006112711198948318981149848599320015846797556403454842567543960285346746416966854172625457687379968942251456987719 | 2025-04-16T21:14:40 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,206.548343 | [
[
-0.17784318,
-0.5541376,
-0.9278877
],
[
2.31932486,
1.55464911,
-2.72378122
],
[
0.53438789,
-0.78514657,
-0.48354554
],
[
-2.58095274,
2.13182133,
-1.71403435
],
[
0.21710003,
-0.43433782,
-2.05186618
],
[
1.19576163,
-1.369... | [] | null | null | null | null | null | null | 5.72751 | 2.630389 | null | CO_1234138546693542582306570 | 12341385466935425823065709032892116004717418293836117278754254792400910873426707597353005011505645262020963610815538979427234851987817297503747184455930765 | 143027452135421918075212219640361705800152401524415717276580086483591577793538777617891200031462053617232417708325170438105301929136269815266756071167310 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
4.98396,
3.17616,
0.121822
],
[
1.36333,
2.89604,
1.92253
],
[
0.254534,
5.96777,
3.80015
],
[
6.20869,
1.28914,
5.47781
],
[
2.70694,
4.67094,
1.81482
],
[
1.55567,
0.267835,
3.58071
],
[
5.56324,
2.30749,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_5814810675233215595889820 | 5814810675233215595889820586320853881339488020927720473457900907518315010353061349671731617010223084763469072315828790282923233730223799194161612133700355 | 2025-04-16T16:44:56 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,206.062181 | [
[
0.01686314,
-0.66083628,
-0.31776006
],
[
0.34257792,
0.43192077,
0.2080573
],
[
-2.49558859,
-0.98242193,
-1.28646356
],
[
1.05165802,
-2.01038388,
0.57316077
],
[
0.8705953,
1.54595592,
1.4166657
],
[
0.05199209,
0.82318123,... | [] | null | null | null | null | null | null | 4.965365 | 2.428034 | null | CO_4346012480391075672968089 | 4346012480391075672968089755475037102123720364993597799866378360279092424407993744941612866381851279598818084268141947422961173152340491013178140576701623 | 10752275626246107516297457895545677008310358371807777275683492377735553914838039180441605615253993691932336764274137558814346989636589772666857031857048116 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
4.90318,
3.19681,
-0.0173028
],
[
1.33035,
2.82778,
2.03499
],
[
0.432067,
6.21608,
3.65479
],
[
6.3134,
1.51111,
5.30611
],
[
2.40329,
4.80367,
1.84127
],
[
1.7351,
-0.426903,
3.68455
],
[
5.62777,
2.36265,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_5833882337200171779613621 | 5833882337200171779613621607778710827502320702108844818650731487138462448091687265736866879329181940967012191648011029666379488448256901619587376539748975 | 2025-04-16T18:12:42 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,204.331427 | [
[
-0.02865252,
-0.09500642,
0.5592401
],
[
0.38721361,
2.20553613,
-2.12035112
],
[
-0.05441736,
-0.08540272,
0.43129533
],
[
-0.67150494,
0.88382351,
0.45485963
],
[
-0.52852879,
-0.04553225,
-0.53648944
],
[
1.40506708,
1.5395... | [] | null | null | null | null | null | null | 14.357421 | 3.011929 | null | CO_2518048487137112405652363 | 2518048487137112405652363657288353853483455742535328499683745797593566201329488736960268149355306169991884683691636857388010017366587244594182597488153429 | 6016449464418073452519406937199500227949111132600129408131979302484801956336010320704866153940594746180693040739222802701891186133095744456224400946765899 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
4.92039,
3.20466,
-0.0368897
],
[
1.50415,
2.81767,
2.08396
],
[
0.368139,
6.24657,
3.68644
],
[
6.36524,
1.50144,
5.34506
],
[
2.44761,
4.84024,
1.86882
],
[
1.69619,
-0.499673,
3.7212
],
[
5.67266,
2.42641,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1136170633132807208172156 | 11361706331328072081721566707771805602895981801390204095245393974709273016365977527296614828302315797701807822473640431120990295851389548051949795947479495 | 2025-04-16T18:30:32 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,204.965081 | [
[
-0.42850362,
0.09097893,
-0.72021079
],
[
-0.60246367,
-0.15886367,
-1.05423752
],
[
-1.79873787,
0.55672551,
-3.19466928
],
[
-0.92127315,
1.37877466,
-1.55528694
],
[
1.38833515,
2.18659432,
-0.98524391
],
[
1.31121962,
0.07... | [] | null | null | null | null | null | null | 6.437035 | 2.882206 | null | CO_3959833553778008626126957 | 395983355377800862612695765688383276126681230739125752625792985475444971659875584024069611505868212808053240218254727105284989499572452757546699705367287 | 12104567420994854171358882553523546593320511893778033600748679821928593638271233800583588786313140582440321775596303036560007221015832253062633028410156451 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
5.03366,
3.12547,
0.258828
],
[
1.51209,
2.70392,
1.74535
],
[
0.376112,
5.97792,
3.78346
],
[
6.18875,
1.2692,
5.42628
],
[
2.6352,
4.50417,
1.80751
],
[
1.65949,
0.252524,
3.68493
],
[
5.51797,
2.26642,
4... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1138481046959445010830622 | 11384810469594450108306221458889193887188311579814884555811615367054715489176749465511810059299108275978089110727007649182852153696021383877397175907330793 | 2025-04-16T20:22:27 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.364815 | [
[
1.13811786,
-2.03094994,
-0.96407827
],
[
2.64822068,
3.24159015,
-1.90602263
],
[
1.64724337,
-0.19808907,
-0.78286018
],
[
-0.5698766,
-0.09014851,
-1.1485454
],
[
-1.92353002,
-2.57107482,
-3.0873536
],
[
1.75418648,
0.2366... | [] | null | null | null | null | null | null | 8.134342 | 2.917879 | null | CO_1050508583221339355330335 | 10505085832213393553303351631339854122611114969294899070304467795261822212384330243763338130582166381667050760801558200046511748328858254649816930573656653 | 1525297936923127180316282960218529423624418804036591901413997201473400117420832024144614953316676353828995284593972080552104935073166971318727646123681055 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
5.19591,
3.50751,
0.0289132
],
[
1.30991,
2.68868,
1.89891
],
[
0.20231,
6.22719,
3.86531
],
[
6.43125,
1.62437,
5.38599
],
[
2.69368,
4.56054,
1.83293
],
[
1.52701,
-0.0733359,
3.65967
],
[
5.76695,
2.54568,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_5963725351375229078496095 | 5963725351375229078496095700046643352320751347470510998597293298467544072383855549785486054589808151402718906489619619075162589492460711011022461968574757 | 2025-04-16T15:44:43 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,206.237812 | [
[
0.96762181,
-1.46346503,
-1.10951144
],
[
0.9293704,
0.90151315,
-0.18737936
],
[
-0.918821,
-0.24202727,
-0.77421807
],
[
0.30038146,
-0.71215351,
-1.31058451
],
[
0.02000884,
-0.90794424,
0.67194107
],
[
0.05414135,
0.808080... | [] | null | null | null | null | null | null | 4.332788 | 2.177952 | null | CO_9624715816377717036856484 | 9624715816377717036856484596405419199742122555360782270383622490496531160967061486925361086085480766440207074636004108482394460791406509572003455246431636 | 6570620358086541202259109915466511498116223016846082654356502443188791162073696175457642363892342746398925843371140691163457959704971037790124989378778897 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
4.92675,
3.19573,
-0.0284703
],
[
1.35161,
2.81625,
2.04494
],
[
0.412462,
6.20699,
3.62682
],
[
6.31434,
1.48693,
5.34717
],
[
2.39872,
4.83661,
1.86763
],
[
1.74613,
-0.431231,
3.67839
],
[
5.64828,
2.35671,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1141836679603697688861159 | 11418366796036976888611591521300541925381124178436555187207318845928788218193317804860403470134033426497267893012223403401271381010478999789687705308142466 | 2025-04-16T16:56:51 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,941.71403 | [
[
-0.41042613,
0.76693565,
0.29916268
],
[
-1.03068545,
0.31835768,
-0.11932014
],
[
1.87270444,
1.2307924,
-0.01697
],
[
-0.83550087,
0.11759903,
0.76873577
],
[
1.68898967,
-1.05000114,
0.13055606
],
[
-1.92397024,
2.17459951,... | [] | null | null | null | null | null | null | 4.949673 | 2.432935 | null | CO_3865943926807430014873813 | 3865943926807430014873813075481621131406127659481764155373176979395717478656006369097640211964803299996070504115855852946476980661680541076086474764811726 | 2334485336706375036637786603429213711802858054875448751703246065957200010440937024976563290117806878050301628062993776664392841071702095942851761049445821 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.77624,
9.2322,
4.16272
],
[
4.2274,
2.1233,
0.376591
],
[
0.482273,
4.10527,
3.17397
],
[
2.40648,
7.35952,
2.03869
],
[
1.33275,
10.4741,
3.70907
],
[
1.06327,
0.945066,
1.0365
],
[
2.62843,
4.69232,
3.... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1145530404571116762609138 | 11455304045711167626091385541933046877008340973643449105597147065375866379969059191023933801665214609539138705670503296047196449222730117466973818584847907 | 2025-04-16T21:52:07 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.702506 | [
[
0.96072724,
-2.23260265,
-0.60636184
],
[
2.74057293,
3.43125516,
-1.76042337
],
[
0.44177046,
0.1214004,
-1.38820135
],
[
-1.7273219,
0.74164782,
-1.02696005
],
[
-1.09448126,
-1.12926525,
-1.66177107
],
[
4.20671286,
1.08403... | [] | null | null | null | null | null | null | 6.268505 | 2.770984 | null | CO_7528526965470350585624453 | 7528526965470350585624453797241364573239895535652483803555432667275193041382969535182074717794084584570839080895483558497969997002217605510505932291135049 | 6124435865195831703965067110709706726906773131715989389712779551780661262755109827642040916463781034678846092296480422825962069263252626297209525221991660 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
5.12322,
3.47841,
0.00846181
],
[
1.3268,
2.65966,
1.84781
],
[
0.20333,
6.2153,
3.8985
],
[
6.42127,
1.59574,
5.3697
],
[
2.65908,
4.53444,
1.80647
],
[
1.45469,
-0.0883905,
3.6463
],
[
5.68651,
2.51411,
4... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_6012155819422361843345985 | 6012155819422361843345985921171860591773632521987285516433175070464536755496845798902571980112155063302546382272273120939322287748316480410571279835870391 | 2025-04-16T17:36:02 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,941.222539 | [
[
-2.98623215,
0.68679205,
1.34714773
],
[
0.913363,
-0.59990642,
-1.49001561
],
[
2.34828754,
0.15140336,
-0.07015585
],
[
-1.19789107,
0.13339515,
1.03263048
],
[
1.10146796,
-0.33353978,
0.64937913
],
[
-1.00128238,
0.6917358... | [] | null | null | null | null | null | null | 7.104648 | 2.673535 | null | CO_3823428996767796539615357 | 3823428996767796539615357575587135495413711817561522820725564611740438929271681088032110440732342928291989919285268751711027774696945273433297123394206026 | 8302188622414999974616900279167614141465463669600953076381327781154312024712117627022843814157725569309813993568707672727439495576802246483652223463593487 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.09966,
9.63512,
4.5348
],
[
3.94717,
1.89331,
0.537895
],
[
0.2583,
4.1699,
3.04909
],
[
2.32751,
7.41575,
1.73263
],
[
1.84403,
10.3643,
3.8117
],
[
0.914649,
1.02203,
1.19351
],
[
2.38732,
4.88044,
3.6... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_6030664965564825756561426 | 6030664965564825756561426174020219748270623637737480012351175444012445258746094299996589031360214679481296003036245231649490766086067743552910755277102314 | 2025-04-16T19:05:56 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.269092 | [
[
0.48985526,
-0.09907951,
0.05263111
],
[
0.99063093,
2.12167125,
-1.44880037
],
[
-2.75987243,
-0.3374,
-0.21866298
],
[
2.37614613,
-2.67959275,
0.91301562
],
[
0.81348646,
1.13395158,
0.48804265
],
[
2.68676798,
2.21501668,
... | [] | null | null | null | null | null | null | 7.916483 | 3.088684 | null | CO_7734479331758932146861188 | 7734479331758932146861188461778493130187942142041649164551593957083000724180311664255451794901889462163775268095346258590376470584400579639410351835629941 | 8915650968434755983658821192304769303800208714250433819556227105093012262204226624513579005195935634998178507552997707431525239598034347248844652396123449 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
4.95359,
3.14777,
-0.051197
],
[
1.37975,
2.84454,
2.12677
],
[
0.445233,
6.27811,
3.63538
],
[
6.35966,
1.49232,
5.33697
],
[
2.39697,
4.83132,
1.88249
],
[
1.69355,
-0.454193,
3.72594
],
[
5.70698,
2.34273,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_6045740027180243467147041 | 6045740027180243467147041023082899163296537596668482436257592014399726831204508259372229344973320101971255641500241144287792471373580943824938805946033836 | 2025-04-16T21:38:17 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,939.081504 | [
[
0.37510701,
0.19245193,
0.35720402
],
[
3.89891646,
-3.52439654,
-1.84328877
],
[
2.79759156,
0.79005235,
-1.41442835
],
[
-2.21548091,
-0.63982375,
0.90944648
],
[
0.62697749,
-0.86418769,
-0.31822542
],
[
-2.22263696,
3.0375... | [] | null | null | null | null | null | null | 13.578324 | 3.711743 | null | CO_8737399285035627042289342 | 8737399285035627042289342306196264096505688722367636618348725358942913260900851320214662918578969248772157412290670181394356463078023623447837783655472076 | 10731601981852960092322196136435831151360204007379753197410840605527978019862637307381179891372023356336345604048908975008768902021916838465203604232125135 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.47062,
9.71101,
4.15584
],
[
4.14715,
2.20934,
0.540697
],
[
0.409987,
3.92841,
3.1066
],
[
2.31065,
7.57398,
2.04167
],
[
1.6239,
10.9544,
3.9875
],
[
0.948049,
0.713135,
1.02335
],
[
2.38549,
4.777,
3.... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1152917208876731982939539 | 11529172088767319829395398425158692450274370726651824786021635973604693459494756296210133666924407192304380447255476799495061050133985768678647583445566477 | 2025-04-16T18:57:04 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.586847 | [
[
-0.24727527,
1.28705418,
1.1765037
],
[
-0.34693562,
0.13606226,
-2.62840365
],
[
-1.88799615,
0.07892669,
-2.00544145
],
[
1.11026546,
-1.81957806,
1.47572711
],
[
-0.47373068,
-0.29718052,
-1.96581172
],
[
2.26269838,
-0.839... | [] | null | null | null | null | null | null | 6.900598 | 2.997104 | null | CO_1144918192838131192833563 | 11449181928381311928335630686039474925230785247177293851008375895584901561832516475199316139598511114240604585595397568407389669477000291787970045150805659 | 1492168288630514311668285520659757996341508645744555489215189215325286635066238605533506271394797632747268162810620178010051024803063922472794525924257699 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
5.23809,
3.46402,
-0.0903752
],
[
1.69673,
2.74567,
2.01006
],
[
0.24058,
5.73681,
3.83309
],
[
6.09597,
1.4476,
5.52573
],
[
2.75081,
4.62046,
1.74354
],
[
1.4868,
0.108012,
3.5306
],
[
5.70902,
2.4472,
4.... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1156216814489629193052403 | 11562168144896291930524033318771758432690700825924014419185059252655112779259108728694923691869495136583660445337258581992409601254475686117201452303345454 | 2025-04-16T17:21:01 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,940.847442 | [
[
-1.21593244,
1.13606208,
1.48003388
],
[
1.47715168,
-1.71702303,
-0.93173866
],
[
1.41425219,
1.40180247,
-0.34393166
],
[
-1.55233147,
-1.54727185,
0.35653793
],
[
3.25681152,
-3.10624452,
3.02472245
],
[
0.04488452,
-0.6080... | [] | null | null | null | null | null | null | 10.532586 | 3.117748 | null | CO_9819257350317613943297270 | 981925735031761394329727088363539806593307347754216069033946716573976472181982634988352804814956999072213481913729693929142814371576669587266271308992031 | 4463297695579306857453816679585549143178478153863873033809997504541912869302114604046853852091355929016297194796920710422813092421016620490037767545657056 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.43249,
9.66428,
4.15837
],
[
4.14796,
2.13476,
0.497754
],
[
0.397635,
3.86939,
3.08137
],
[
2.30706,
7.66752,
1.99389
],
[
1.62359,
10.9331,
3.92719
],
[
0.933197,
0.869647,
1.02577
],
[
2.3798,
4.82437,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1156021619580940462031553 | 1156021619580940462031553310784078082010030767322436557985530992785795317244546414454352281808349455331670832750775003605523426667671180665729722065504355 | 2025-04-16T17:42:29 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,940.460803 | [
[
1.06296543,
0.77212016,
2.77391317
],
[
-0.72601501,
0.16878741,
-2.14217655
],
[
-0.73955916,
-0.21927954,
-2.58193273
],
[
1.35960025,
-0.94132152,
2.69348201
],
[
-2.66286295,
-0.28175713,
-0.26757929
],
[
1.39922855,
-0.53... | [] | null | null | null | null | null | null | 5.423448 | 2.380789 | null | CO_4572847810216001369598173 | 4572847810216001369598173540891409491929078408497961471406867732686053235776619777518669264386229715281594439836416151591127090160255870730082216150813139 | 6194682475004125441736720792964078351737466745896877916127643658470742540840901291288628894964031679198639749153631112445065993082309784849934964779391690 | [
[
11.156,
0,
0
],
[
0,
5.8644,
0
],
[
-3.1269364545956546,
0,
4.330822935530932
]
] | [
[
5.37691,
4.74675,
3.63414
],
[
2.47452,
0.988837,
0.580568
],
[
8.38984,
1.99608,
0.768243
],
[
-0.299101,
4.09575,
3.65145
],
[
10.2167,
5.04811,
0.782107
],
[
-2.24673,
1.4806,
3.3901
],
[
3.53586,
1.36663,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1160939854984925992709724 | 11609398549849259927097246954633693100684201333408820351416834472296825936337966070113502768179888445153419005639689856811301062973008211546634517950247473 | 2025-04-17T18:06:06 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,206.876783 | [
[
0.18535893,
0.0467269,
-0.23586358
],
[
-0.09427065,
1.31878881,
-0.22877122
],
[
0.88217061,
-0.05897289,
-1.33740121
],
[
-1.58042777,
3.58051391,
-2.07756525
],
[
-0.94622959,
-0.96501983,
-1.76379244
],
[
-2.84616089,
0.22... | [] | null | null | null | null | null | null | 4.431039 | 2.049812 | null | CO_1255439959775872007404131 | 12554399597758720074041316871394242375720795032078351216211420278668683674008991738364746753038825409554603114124755829267409943116507009718203588917415715 | 1044975411915354872808565363787814976976045801516401131205826702667470299350203955118514477658692457745297825060736482881742478281372040762112088797015602 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
5.02066,
3.14667,
0.277928
],
[
1.54686,
2.65679,
1.7097
],
[
0.346084,
5.95746,
3.75761
],
[
6.21088,
1.26021,
5.42871
],
[
2.69437,
4.56863,
1.82214
],
[
1.70671,
0.229589,
3.6975
],
[
5.59296,
2.34874,
4... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_6211538428419663415293532 | 6211538428419663415293532237648368162819969744326272639398644893595714152542095871523540932933931093793843190544074019297490982186620261629450300779163172 | 2025-04-17T18:06:06 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,940.541137 | [
[
0.34019145,
0.42816003,
0.95474655
],
[
1.22897964,
-2.021501,
-0.15291655
],
[
2.29911462,
0.82740659,
-1.12205555
],
[
-3.93904007,
-2.43516852,
0.53160037
],
[
2.17272287,
-1.7471612,
1.39905651
],
[
-2.09434001,
1.37008688... | [] | null | null | null | null | null | null | 7.918339 | 3.033494 | null | CO_5622607612934857908475451 | 5622607612934857908475451832780801109303046373691060903008305711494110583696895300978482145264203677432707440689652169832318053317057714119167934343052983 | 13340710839043368087153789644764110615629489364393958394496247798804085013177864701280290948973073206180895359401091683369182803767282683183926146411513141 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.42547,
9.70066,
4.15662
],
[
4.16955,
2.18925,
0.526842
],
[
0.379589,
3.91829,
3.13721
],
[
2.32577,
7.65158,
2.03522
],
[
1.64204,
10.8941,
3.97836
],
[
0.978509,
0.807151,
1.02444
],
[
2.38311,
4.79417,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
End of preview. Expand in Data Studio
Cite this dataset
Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE0 MBD glycine test. ColabFit, 2023. https://doi.org/10.60732/a85ea3a9
Cite this dataset
Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE0 MBD glycine test. ColabFit, 2023. https://doi.org/10.60732/a85ea3a9This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_h3jymhr74qv4_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
DFT polymorphs PNAS 2022 PBE0 MBD glycine test
Description
Glycine test PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction.
Dataset authors
Venkat Kapil, Edgar A. Engel
Publication
https://doi.org/10.1073/pnas.2111769119
Original data link
https://doi.org/10.24435/materialscloud:vp-jf
License
CC-BY-4.0
Number of unique molecular configurations
200
Number of atoms
6880
Elements included
C, H, N, O
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 5