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_1000090014919642718734613 | 10000900149196427187346138083618169980479131513272787456121052320544954563268011848437965420026535204994229878439839353984051012339719425078779179818900282 | 2025-04-16T18:27:12 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,125.404688 | [
[
-2.8323067,
0.0148489,
0.12888405
],
[
0.82597157,
0.3687187,
-0.80192918
],
[
-1.1869839,
-0.38315108,
-0.13805338
],
[
-1.66836787,
-0.00807507,
0.77285564
],
[
0.59920353,
-0.53927881,
1.28941592
],
[
0.54116085,
0.71243727... | [
[
-5.438126875248446,
0.8362860666096281,
-3.0044944077270306
],
[
0.8362860666096281,
3.558550599225658,
-0.6410192721093896
],
[
-3.0044944077270306,
-0.6410192721093896,
-13.114886181434054
]
] | false | null | null | null | null | null | 4.831866 | 2.115552 | null | CO_8577738616318335194880864 | 857773861631833519488086464485991049179259007377146942754907112088094713599217010809723843215908392679973950675132654159021543595357867495455759929358677 | 3001344706343337333363214802604513013870457229283612052532618888364777740141785814544473007630745355374453365301112816441386604814984398452920737200941136 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-1.78081276440917,
-0.4254915220416755,
5.104672024017608
]
] | [
[
-0.591033,
9.51336,
4.54344
],
[
4.08161,
1.71885,
0.701562
],
[
0.453095,
3.91137,
3.14557
],
[
2.44358,
7.37501,
1.80559
],
[
2.26337,
10.0317,
3.80498
],
[
1.08411,
0.838225,
1.2085
],
[
2.55713,
4.13462,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_1000234100226888155819098 | 1000234100226888155819098543271251946839893465322599716388756206051009333078563580125193249636922895788126871427176873503404491682816557491325489397803204 | 2025-04-17T17:35:57 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,058.57896 | [
[
0.65284602,
1.78491525,
-1.35644357
],
[
0.59508513,
0.53144876,
1.09548627
],
[
1.02717769,
-1.64295739,
0.41967747
],
[
-0.5142635,
0.52925896,
1.23531911
],
[
0.80996979,
-1.28242457,
0.32198657
],
[
1.37284773,
-1.16770113... | [
[
8.05085169979027,
1.330413426964939,
-0.4806406889324202
],
[
1.330413426964939,
12.885255909244785,
5.1396110469266025
],
[
-0.4806406889324202,
5.1396110469266025,
2.3135639561762043
]
] | false | null | null | null | null | null | 5.409898 | 2.112079 | null | CO_5110593429844617458950708 | 5110593429844617458950708129812701663452188003956033022028462048040984985416813655507688141381394059647318413574243058439119436907745586355673792974731322 | 1239931185861135394462256580308051908702700067784433197502364954534057561455987693197020390941525326992504895713903314573008086698762292605634143345769112 | [
[
5.0932,
0,
0
],
[
-1.9381545887196698,
5.965026470203204,
0
],
[
-2.120592048779931,
-2.4387796724769384,
4.307646934437016
]
] | [
[
0.328055,
2.28319,
3.62766
],
[
3.57467,
0.784457,
0.698326
],
[
3.66714,
-1.40677,
3.57862
],
[
-1.08593,
2.32182,
1.13729
],
[
0.742744,
0.240003,
1.59801
],
[
-2.68218,
2.93135,
2.76707
],
[
-1.23196,
2.9884... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1000245065748202980084694 | 10002450657482029800846943009569375222897113506822132821916259715427829006370715704566104805762575519860398107114668842599171493215669258325219678848457261 | 2025-04-16T15:44:21 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,126.890184 | [
[
-0.90522046,
0.67826498,
-1.77536077
],
[
-1.06181509,
-0.59347202,
-1.19808181
],
[
0.67173669,
0.27634201,
-0.31406037
],
[
-1.30065241,
-0.3668819,
-1.25211382
],
[
1.41665652,
0.04820846,
0.06928611
],
[
-1.93780004,
0.113... | [
[
0.5294004043003538,
1.8290979079291338,
3.28124191618691
],
[
1.8290979079291338,
0.024714023787977202,
-0.3813764091913114
],
[
3.28124191618691,
-0.3813764091913114,
2.6493433500711565
]
] | false | null | null | null | null | null | 4.162814 | 1.748318 | null | CO_2516465889973240683873797 | 2516465889973240683873797754333427323872841977393541195089428485270537511160584509057090124117327018929256645363901373394713676712322050773392525504179639 | 8325967459564838408025921307765098241477431391883515956490652057813361222278773111242480255151897408804211068558656597119121786720189725648356257440820615 | [
[
11.156,
0,
0
],
[
0,
5.8644,
0
],
[
-3.1269364545956546,
0,
4.330822935530932
]
] | [
[
5.58293,
4.78231,
3.65771
],
[
2.67102,
1.27197,
0.779924
],
[
8.08913,
1.80356,
0.750508
],
[
-0.0166387,
3.77032,
3.52233
],
[
10.2524,
4.50972,
0.88631
],
[
-2.19131,
1.07654,
3.69904
],
[
3.39393,
1.93695,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_1000189229723451819839086 | 10001892297234518198390864038083376572354311350620048776100106223700553799867393416568933038246260709981452276386187616083525351843430823458864515214249262 | 2025-04-16T15:44:32 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,060.466422 | [
[
-2.03679629,
1.95898028,
1.1371379
],
[
-0.64209649,
-0.97109626,
-0.25189107
],
[
1.27151152,
0.94808385,
0.17563007
],
[
-0.18358249,
-1.65657678,
0.31371173
],
[
0.15528826,
-0.11306096,
-1.02404609
],
[
-2.11619121,
1.6422... | [
[
-16.576883051037843,
2.453655429696262,
-0.6443169221775233
],
[
2.453655429696262,
-1.4490423107032284,
1.1700044050844083
],
[
-0.6443169221775233,
1.1700044050844083,
-17.730980762326677
]
] | false | null | null | null | null | null | 6.109365 | 2.774406 | null | CO_8115690469851260537662064 | 8115690469851260537662064752171249072694013121216750567608855959045566993321473240169652956425694800118331883461174537654340565357767621807089202211664352 | 3047241744328915115366943937616979822900528373890839436205806744129989124128835567402015946661400469796730547865975939587380417370344507527729045361656306 | [
[
6.11184,
0,
0
],
[
0,
6.272,
0
],
[
-2.332651253657924,
0,
5.445107599231453
]
] | [
[
3.28032,
3.87539,
3.70062
],
[
5.47533,
2.66598,
1.08549
],
[
3.13191,
0.465127,
3.63104
],
[
0.345027,
3.77039,
1.88277
],
[
1.0245,
0.915516,
1.7687
],
[
-1.43337,
5.564,
4.28921
],
[
1.93358,
4.81818,
5.... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1000153493185943704537195 | 10001534931859437045371954416151715458329056564940486520006388343746366849281941784515282138740533636618579068316492557356006627539059102114613556852843260 | 2025-04-16T21:43:16 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,123.694094 | [
[
3.01354101,
1.53482215,
3.62898311
],
[
-0.38053138,
0.29361855,
-0.42982947
],
[
-0.49501468,
-0.55261024,
-3.66576713
],
[
0.06061352,
-0.58768807,
1.47063325
],
[
1.38646764,
0.67473794,
0.78989307
],
[
0.06395236,
0.038197... | [
[
2.7512253082769464,
-2.8395083474882017,
3.0636316583429655
],
[
-2.8395083474882017,
0.7695863745528769,
-1.2548803430742712
],
[
3.0636316583429655,
-1.2548803430742712,
-6.6388319992582945
]
] | false | null | null | null | null | null | 6.831823 | 2.975983 | null | CO_1197347168201288294248754 | 1197347168201288294248754706889666554768389220155566064825259805290511639358803919041359823400345033733841506896881332371203035289255869335011645067440225 | 10763883545485255736019571252000851124123563254312614100532469020948493711269339844193957399647020362471482903277314927042813981736300587873750588396794969 | [
[
11.19304,
0,
0
],
[
0,
5.88387,
0
],
[
-3.137315282186118,
0,
4.3451976646708985
]
] | [
[
5.14625,
4.5679,
3.64935
],
[
2.56463,
0.834642,
0.596436
],
[
8.16314,
2.01676,
0.879497
],
[
-0.0524216,
4.10319,
3.47274
],
[
10.1879,
4.49798,
0.636467
],
[
-2.24445,
1.52382,
3.65018
],
[
3.39663,
1.44144,... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/9662/MD_8722039970351817256879662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"} |
PO_1000329925851603462879722 | 10003299258516034628797220682536126312147938914480064653642485982210096645495578956103608016370042974147143013070419713744709440432671270553318070502530740 | 2025-04-16T16:47:21 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,124.699051 | [
[
-2.78074373,
0.97555121,
0.97168478
],
[
-0.28871391,
0.56449568,
-0.78317271
],
[
0.24408957,
-0.3416748,
-0.37187396
],
[
2.51838363,
0.4949522,
0.06456891
],
[
0.80721202,
-1.13475578,
1.62836226
],
[
2.05650535,
-0.9646355... | [
[
8.981935488957317,
0.940632334528867,
1.2757293964204928
],
[
0.940632334528867,
20.00960518500646,
0.459283109330789
],
[
1.2757293964204928,
0.459283109330789,
1.6711234028331998
]
] | false | null | null | null | null | null | 6.437055 | 2.710329 | null | CO_1324167319088179883512444 | 13241673190881798835124444333013614262610430639935881820162254468511239026530724622236365649508788370515408622446044640873475804206179283796562271074382144 | 8423136097667609198081365743919508587114937298828356570036988085325733441072743060980591756779701808364018875650270988910831624029554849552166727935452185 | [
[
4.9669,
0,
0
],
[
-0.35993588827627193,
11.453345675230919,
0
],
[
-2.2846928716783785,
-0.24222714939241013,
4.912384156415216
]
] | [
[
-1.46682,
9.45874,
4.29017
],
[
3.91347,
1.5706,
0.654388
],
[
0.167946,
3.9033,
2.91266
],
[
2.0245,
7.26758,
1.95248
],
[
1.51976,
10.4592,
3.69297
],
[
0.954185,
0.991352,
1.23111
],
[
2.17971,
4.47409,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1000349574180206360804584 | 1000349574180206360804584324513822193337211287325432346754452843506194437139193496394796439534635066289588862568231435466018479008086939726378302501937193 | 2025-04-16T20:33:59 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,057.482035 | [
[
4.59729564,
0.5927498,
4.83599797
],
[
0.12110209,
-2.93721058,
-2.52001448
],
[
0.47403781,
0.35638846,
0.38292945
],
[
2.07181653,
-2.30584125,
0.48678612
],
[
-0.47164745,
-2.00429805,
-0.87787856
],
[
0.60357286,
-2.636935... | [
[
8.359831958484245,
-1.5075088422539378,
4.146097979544239
],
[
-1.5075088422539378,
-1.813609410000292,
0.10162224784836814
],
[
4.146097979544239,
0.10162224784836814,
8.877701625499604
]
] | false | null | null | null | null | null | 6.698758 | 3.270662 | null | CO_4113569303022806371765430 | 411356930302280637176543034303928312440421553776354930910287524343979947623283845881050778901367052187235502910593508988171884713847792693464815144179887 | 6568398792268784682673389071327997608190337523537547700054747136915824185236946058860965532481527000005807396078465659604544953468085086766589092989469011 | [
[
5.0932,
0,
0
],
[
-1.9381545887196698,
5.965026470203204,
0
],
[
-3.0509079621139255,
-1.877084336329456,
4.021056333976989
]
] | [
[
0.734162,
3.33354,
4.09069
],
[
-1.65254,
6.70328,
-4.18776
],
[
1.42632,
-2.07591,
1.66825
],
[
-1.49276,
2.62583,
0.879745
],
[
0.91991,
2.3532,
1.84378
],
[
-5.50921,
5.33389,
2.8661
],
[
-1.90469,
4.48837,
... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1000329391288737472433767 | 10003293912887374724337670024919508038031283171086076305690904749777403457925512548336038797250629259429506027236295277119171356224811378842950939642980523 | 2025-04-16T17:08:55 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,062.166286 | [
[
0.81767513,
1.89114016,
0.96660505
],
[
-0.85683253,
-0.06482139,
-0.97500048
],
[
-0.23323077,
0.8479036,
0.45436475
],
[
-0.13243937,
1.80411908,
-0.6523953
],
[
-0.35924752,
1.46846015,
-1.63705619
],
[
2.17490366,
-1.23707... | [
[
-2.492176459249411,
-3.3549708624746377,
-1.5471655302614962
],
[
-3.3549708624746377,
-2.203364561057404,
0.7548971910937735
],
[
-1.5471655302614962,
0.7548971910937735,
-2.865887939988903
]
] | false | null | null | null | null | null | 5.540316 | 2.334695 | null | CO_1182472504041258292094116 | 1182472504041258292094116271337611608474890648912584029228795844082511953836396609303126169130583618908682339226941657068157384277888373419794459501934444 | 6895102996700141062428140291264696895602570179274881698300740826154434323498357892725094746606637080545469262896409768994322324739784807873645290820513908 | [
[
5.0932,
0,
0
],
[
0,
6.8992,
0
],
[
-2.544710458535917,
0,
5.940117380979768
]
] | [
[
1.65458,
4.16181,
4.03488
],
[
4.04949,
1.95837,
1.42752
],
[
2.87688,
0.0783287,
4.39852
],
[
-0.237573,
3.55592,
1.45655
],
[
0.779143,
0.89211,
2.31473
],
[
-1.47683,
5.41759,
4.55173
],
[
1.3035,
5.67559,
... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1000401543945449505958759 | 10004015439454495059587598409582988882233575482777506159717004037432902183271839684967135756178910182123299720112123720002631774231750767999602479691307762 | 2025-04-16T21:14:40 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,593.625405 | [
[
-0.44459584,
0.79085672,
0.67147315
],
[
3.33191826,
-1.09462521,
0.61887942
],
[
0.05737187,
0.0687125,
-0.52600291
],
[
1.40562699,
0.06613291,
0.28249261
],
[
-0.13111525,
-0.65469336,
1.13018204
],
[
0.30347745,
0.30210293... | [
[
-1.9232927585367148,
5.119119743585742,
-2.655995572229041
],
[
5.119119743585742,
4.945431227989354,
1.519826638874037
],
[
-2.655995572229041,
1.519826638874037,
-6.67856321074707
]
] | false | null | null | null | null | null | 7.123426 | 2.863871 | null | CO_1883612761443960749459450 | 1883612761443960749459450568089388811244004368949997544224412879041972816724201945083591508274101997899124205999086644606180382480086670540202649967728398 | 12974050350557758038934575781600287301698021130864266874137505147979968722837416585624058897723179014295738865857435504266173458206783042839670640300272917 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
1.38955,
1.2003,
1.18388
],
[
4.44103,
2.88539,
3.11061
],
[
-0.678252,
4.60566,
1.46363
],
[
0.79699,
4.04066,
4.85496
],
[
-0.702606,
3.3477,
2.79549
],
[
3.81294,
4.06471,
4.76212
],
[
6.09776,
1.42396,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
8,
8
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1000416739357565708642223 | 10004167393575657086422231011736622433059044083309969745659706052464898741503177291380580130328115857896425464480439740833393232547530188688530817622503203 | 2025-04-17T17:35:57 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,122.825691 | [
[
-0.93044659,
0.01411536,
2.00032724
],
[
-0.00274722,
0.07774453,
0.13269674
],
[
0.45896985,
-0.26234312,
-0.27495516
],
[
-0.42342562,
-0.21056057,
0.43066637
],
[
-1.14961136,
-0.1318835,
2.49281889
],
[
1.76342082,
-1.0574... | [
[
-1.0041940591691536,
0.1751873332114004,
7.157882454683154
],
[
0.1751873332114004,
10.557903285396344,
0.7890096179186207
],
[
7.157882454683154,
0.7890096179186207,
-5.3372140967418416
]
] | false | null | null | null | null | null | 18.820444 | 3.352744 | null | CO_1008367736239804826905102 | 10083677362398048269051027781866836319600360565963413939676192149715972189506200397465332035858379693768708435118919533008598872315316714206267478161271188 | 9395464731872938032006641157585030116515369933288868987984245780281193900921803492230974680506087649226262950337330011914329532048045311360826705069931535 | [
[
11.24815,
0,
0
],
[
0,
5.91284,
0
],
[
-3.152763520207119,
0,
4.366593553108786
]
] | [
[
5.52731,
4.92089,
3.77981
],
[
2.56056,
0.72096,
0.7573
],
[
8.27508,
1.88735,
0.667641
],
[
-0.140713,
3.89112,
3.58594
],
[
10.4805,
4.65926,
0.567044
],
[
-2.21327,
1.48971,
3.73503
],
[
3.33359,
1.66642,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_1000534797062314344106027 | 10005347970623143441060275619798051369985766257211015811050040759608885935962821699085526727856224707325226178639463354198202317404348773882926923704392801 | 2025-04-16T16:29:11 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,593.299882 | [
[
-2.01698953,
5.23289726,
3.56159525
],
[
0.48638605,
0.61969883,
-1.86394276
],
[
-0.04174522,
0.50972345,
0.40861915
],
[
-0.77817629,
0.92093607,
-0.67201951
],
[
0.18885325,
0.22906352,
-1.35040122
],
[
0.7448247,
-0.672723... | [
[
-2.215375547336686,
-4.308334956596292,
1.1647360710246526
],
[
-4.308334956596292,
7.197989685186026,
6.9056171612349395
],
[
1.1647360710246526,
6.9056171612349395,
3.702592965917144
]
] | false | null | null | null | null | null | 7.000718 | 2.821257 | null | CO_1230179644003165200318880 | 12301796440031652003188801321289580035158319290231407378662912465940679826230251448142538324631380655333245506425358504831716990058193437908334458057553721 | 5170453719230293049187272654371129969630512359534846107986915197895792024679527737772956403404569147585667750885905959609701984175265851278183880505417002 | [
[
6.81567,
0,
0
],
[
-3.4078349999999986,
5.9025433638114855,
0
],
[
0,
0,
5.36272
]
] | [
[
5.14047,
3.40819,
-0.0557182
],
[
1.28574,
2.77004,
2.0406
],
[
0.38556,
5.51001,
3.63779
],
[
5.94975,
1.35205,
5.29576
],
[
2.77917,
4.40323,
1.88838
],
[
1.59965,
0.214625,
3.52068
],
[
5.42474,
2.42577,
... | [
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_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_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_1000652453772898987757699 | 1000652453772898987757699124364900807576183522752822302568718611627502047469479218903644291279401475243728592607102707792830120061085001036193332879355404 | 2025-04-16T21:56:50 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,592.732238 | [
[
2.10429214,
-1.83547729,
-0.46053746
],
[
1.42269116,
1.53254929,
-0.85444886
],
[
-2.8655282,
-0.09762765,
-1.71550495
],
[
0.5165523,
-1.12008763,
0.49317737
],
[
-1.02854886,
-1.90561573,
-1.5535601
],
[
1.34912672,
0.95883... | [
[
-7.143326084813632,
-0.4268726997027485,
1.3301075339529154
],
[
-0.4268726997027485,
-13.381943181998743,
-0.41865955945193095
],
[
1.3301075339529154,
-0.41865955945193095,
-1.2454490113675654
]
] | false | null | null | null | null | null | 6.240238 | 2.799822 | null | CO_1734631997076242853835062 | 173463199707624285383506253447643415239783824874513852348414842892703262784003026342818581315743708180735343894951154154896746470651059458561746371703125 | 8549149331123378918144306766994751196452924984694568277013878530500454438793900446023675142998185075666920449718961049532875882263161092362646936415519506 | [
[
6.95622,
0,
0
],
[
-3.4781099999999987,
6.024263234313389,
0
],
[
0,
0,
5.47331
]
] | [
[
4.91147,
2.97264,
0.165132
],
[
1.15611,
2.92,
1.74868
],
[
0.368963,
6.26249,
3.89433
],
[
6.39491,
1.22969,
5.33996
],
[
2.63231,
4.70763,
1.78161
],
[
1.60221,
-0.213848,
3.6363
],
[
5.68967,
2.1408,
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1000610690727103352770632 | 10006106907271033527706325363947974955188134737449887417551826324425775340480862253265658290152822285483760434496253595946623728129383030950669163192318588 | 2025-04-16T21:27:46 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,062.115661 | [
[
-0.05132541,
-1.94017085,
0.02540817
],
[
1.56060827,
1.68070865,
1.48241148
],
[
-0.55369139,
0.1726355,
0.76524389
],
[
-0.32427305,
2.41574927,
-1.50950397
],
[
-0.17292372,
-0.71958082,
0.12744166
],
[
2.1610958,
-1.204513... | [
[
-5.7511162476348785,
-3.2682825754039553,
3.142673994377626
],
[
-3.2682825754039553,
4.214826679697468,
-1.0398282392934857
],
[
3.142673994377626,
-1.0398282392934857,
-7.893313502229367
]
] | false | null | null | null | null | null | 5.647333 | 2.672547 | null | CO_4734614199348116240153412 | 4734614199348116240153412807709678360370856402288557445504787223278248558297880300985227133419077302721574234021746124746761387843234090473003014398632453 | 5319992393656769797994994419396136691543887387827845002996698566609347082843329925873038940906035839987971941892724631355094045977283692586436085789913332 | [
[
5.0932,
0,
0
],
[
0,
6.8992,
0
],
[
-2.332651253657924,
0,
5.445107599231453
]
] | [
[
1.91489,
4.47206,
3.94267
],
[
3.90636,
1.80892,
1.23489
],
[
3.12058,
0.229949,
3.53309
],
[
-0.422505,
3.44879,
1.53371
],
[
0.909581,
0.997618,
1.96778
],
[
-1.22699,
5.85789,
4.33069
],
[
1.74592,
5.85803,
... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1000695637378093305182948 | 10006956373780933051829483016688058821383245050061661594541600319369302253249767499902980756023603751911436681871987268634214154821981347628018134554256778 | 2025-04-16T21:52:07 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,121.839702 | [
[
-1.16696425,
-1.69409562,
-1.41034214
],
[
-4.69598773,
-1.44509473,
-4.64181508
],
[
-1.97392842,
-0.56694749,
0.29764387
],
[
0.09084122,
-2.57897736,
-0.45807974
],
[
0.48632717,
-1.04985946,
-0.21686698
],
[
-0.47733371,
-... | [
[
19.709111829314143,
0.22592134775116876,
-6.390715193760465
],
[
0.22592134775116876,
17.390139898258376,
6.862978943531463
],
[
-6.390715193760465,
6.862978943531463,
18.133466273637577
]
] | false | null | null | null | null | null | 8.330873 | 2.687019 | null | CO_7564330435184027142549009 | 7564330435184027142549009961581869825435016827832658539177675808792517316696912274761499370192823342102552777975010738685302149630906262710939099971534563 | 4314644223772863831225043520571428470296898610879374055589643572241292851501103461457060329205582712182428896850942009071102284634696360779283671252065545 | [
[
4.70097,
0,
0
],
[
0,
10.75458,
0
],
[
-2.348120957009393,
0,
4.630802762303021
]
] | [
[
-0.489407,
5.49354,
3.6329
],
[
2.20892,
1.43138,
2.92496
],
[
0.557285,
9.55408,
1.53029
],
[
0.565606,
8.14592,
3.58545
],
[
1.72134,
2.59316,
1.3066
],
[
-1.65214,
2.89329,
3.70538
],
[
4.18565,
8.12498,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1000738403627492509490415 | 10007384036274925094904151346463104366120987285373253873499235427061748443312638298690067585540795821143352721155923037494813041553155004767227152324691982 | 2025-04-16T18:12:42 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,125.726254 | [
[
0.54022034,
0.23994006,
-1.01513104
],
[
0.92395301,
-0.4794325,
-0.8386178
],
[
-0.39766882,
-0.37824387,
-4.19706446
],
[
-1.92791389,
-0.46178033,
-1.71317347
],
[
2.36189415,
-0.16082796,
0.34286548
],
[
-0.56124992,
0.268... | [
[
6.948067369205477,
-6.054733551283319,
2.159270525829454
],
[
-6.054733551283319,
-2.10499073110051,
-5.3135860737226865
],
[
2.159270525829454,
-5.3135860737226865,
0.537978713177995
]
] | false | null | null | null | null | null | 5.180085 | 2.358115 | null | CO_1207612178242153651266461 | 12076121782421536512664610673182471350104932122284960819545317954443180511538998708903082092917354557892056012975500908209344922968859468931528699748230301 | 6215007265624627130304090506587134455385474984530727188131863913651806168846039780189139302154105613516411599803146767115779909206068362872196043699744413 | [
[
11.06224,
0,
0
],
[
0,
5.81512,
0
],
[
-3.1006586446387496,
0,
4.294428034736057
]
] | [
[
5.39631,
4.86862,
3.64115
],
[
2.45451,
0.864414,
0.662029
],
[
7.94719,
2.1495,
0.826607
],
[
-0.0155419,
3.87386,
3.48917
],
[
10.1293,
4.51494,
0.822763
],
[
-2.18518,
1.32352,
3.49126
],
[
3.28111,
1.48616,... | [
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_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_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_1000731483043965916450657 | 10007314830439659164506575819764034165579855429286443002441209626486616513411723077470155068652363199086001111327294076897452292850266489062440124495887917 | 2025-04-16T16:50:24 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,123.202348 | [
[
-0.16809776,
-4.58916041,
0.3942999
],
[
-0.82754097,
-1.57323676,
-0.18379641
],
[
0.05623493,
0.66194721,
0.67080029
],
[
0.52477264,
0.98000822,
0.2984476
],
[
1.42477092,
0.758269,
2.39447518
],
[
0.87035551,
1.61782613,
... | [
[
-7.173406816035865,
1.5223844657858625,
-2.7101500679749266
],
[
1.5223844657858625,
13.415565274353014,
-1.8453000286572914
],
[
-2.7101500679749266,
-1.8453000286572914,
-5.423166250413209
]
] | false | null | null | null | null | null | 7.228003 | 2.849802 | null | CO_7102029848721665112902542 | 7102029848721665112902542181034215307184668837877827574916287113878619033291055467892625668927683056955175457953796478562197790932328258836378228883428290 | 5817221119438445512150892652782386774640236668262017470020333298651812626981454543202984454282185703540256183089273102490071181934314998758285904914229695 | [
[
4.869,
0,
0
],
[
0,
11.139,
0
],
[
-2.432053648807404,
0,
4.796329048274585
]
] | [
[
4.31358,
8.32543,
0.816558
],
[
-1.93042,
2.66011,
3.44748
],
[
1.7721,
2.96189,
1.13357
],
[
0.401017,
8.35114,
3.33991
],
[
-0.0099523,
9.78976,
1.53498
],
[
2.26186,
0.875299,
2.8711
],
[
1.20421,
4.57395,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1000796692937819936270024 | 10007966929378199362700245411251929130794112818870453314283251202833103578510891304889145528579823860564303334186582964744738824388052557012617224331498161 | 2025-04-16T16:29:37 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,125.855817 | [
[
-2.39777982,
0.15339464,
-0.17954097
],
[
-1.1247259,
-0.06651549,
0.03190869
],
[
-0.13495623,
0.04081705,
0.77137546
],
[
1.54787744,
0.15591947,
-0.07614865
],
[
-1.23952621,
0.67612119,
-1.09424932
],
[
0.92563554,
-0.0489... | [
[
-4.642655398238019,
0.891754441527305,
-0.02660773961425637
],
[
0.891754441527305,
6.985717142091446,
5.368440770884319
],
[
-0.02660773961425637,
5.368440770884319,
-10.984517930257757
]
] | false | null | null | null | null | null | 5.277177 | 2.101267 | null | CO_1091240161743783195389953 | 10912401617437831953899532737076029921682187349475759172974904444127432203259947216485823910162981512562198537795045570071427169097961338532038849675618191 | 7967616626366756256325122066820493103434402676887432605279553576114202387751231526691062609625312023247183953917482947887896798338132213940794060240613046 | [
[
5.00793,
0,
0
],
[
0,
11.55365,
0
],
[
-2.3035624100830683,
0,
4.958973812690714
]
] | [
[
-1.28094,
9.76178,
4.55951
],
[
4.13387,
2.13144,
0.392738
],
[
0.337291,
3.94568,
2.96771
],
[
2.36806,
7.55783,
1.89893
],
[
1.69853,
10.4834,
3.86973
],
[
0.830572,
0.90857,
1.1225
],
[
2.3739,
4.67584,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_1000805423665285469295360 | 10008054236652854692953606343666182453604704991227088666510815645951074119071475775635961578449951414904938334086509223773726123044619449376102614186675333 | 2025-04-17T17:56:16 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,124.098653 | [
[
-0.04769424,
-1.88376006,
-0.16251615
],
[
1.56144208,
1.75617519,
1.86772614
],
[
-0.73323544,
-0.67135051,
-0.50151906
],
[
-0.21674382,
3.94013479,
0.94241533
],
[
-0.03499633,
1.55273863,
0.71507419
],
[
-0.83188434,
-1.87... | [
[
11.520051624586383,
2.247535505399693,
-4.000021240387431
],
[
2.247535505399693,
4.550925227904688,
1.4529257244443428
],
[
-4.000021240387431,
1.4529257244443428,
-1.8097721115059975
]
] | false | null | null | null | null | null | 6.164046 | 2.412906 | null | CO_3495706648715070012985396 | 3495706648715070012985396537906947376412880419689245573252705628550141221687124288961405194542115693285208286179092828772101284310106232257812263512427691 | 3184771762346818459899285871531330731465837058370956880450299544658126923135035792736316620351099059127060429355720320740417603027865960790913629736757419 | [
[
4.74727,
0,
0
],
[
0,
11.139,
0
],
[
-2.4928538594077847,
0,
4.91623504475078
]
] | [
[
-0.728119,
5.63116,
3.84371
],
[
1.96986,
1.26395,
3.05048
],
[
0.172417,
9.8128,
1.55356
],
[
0.294546,
8.23854,
4.00321
],
[
1.9867,
2.55242,
1.42135
],
[
-1.69029,
2.89573,
3.6951
],
[
4.07293,
8.31896,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1000977473088003930592908 | 10009774730880039305929083617170718193055590760623116174280630987853609007094920209761296884184378826473610379323661067373700902586411583381690150580755275 | 2025-04-16T21:22:14 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,593.37351 | [
[
0.74255004,
-1.79866937,
-1.4427959
],
[
1.05463966,
1.80547765,
-1.01146876
],
[
-1.4011381,
1.1408187,
-0.23714913
],
[
-1.03245154,
1.16325904,
-1.2197845
],
[
-0.58387101,
-0.94315735,
0.53525451
],
[
0.05470667,
0.3046143... | [
[
-0.8999930040802833,
7.95437683999305,
2.991709294792285
],
[
7.95437683999305,
-1.7326949116277959,
2.6452922902852145
],
[
2.991709294792285,
2.6452922902852145,
-9.698659644377246
]
] | false | null | null | null | null | null | 6.193888 | 2.423456 | null | CO_9426740068197680566806177 | 9426740068197680566806177231198483464428683135641531286838853060872398108949457076440674308857641299578752411492054546621723258538409504472209208668009629 | 9116720407653358423658915560796373465535951994946275706424430636837864617172732933314473855260778894769347634671634337358014914288403913891454039909454753 | [
[
6.87493,
0,
0
],
[
-3.4374649999999987,
5.953864029239751,
0
],
[
0,
0,
5.40935
]
] | [
[
5.05819,
3.41405,
0.0686031
],
[
1.55894,
2.73061,
2.00073
],
[
0.286751,
5.51553,
3.67079
],
[
6.14808,
1.40949,
5.48171
],
[
2.83081,
4.64484,
1.67986
],
[
1.52852,
0.166199,
3.57313
],
[
5.56415,
2.38823,
... | [
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_QE_PBE_TS",
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1000989807103412979027322 | 10009898071034129790273223238490605746790061368605585394538575197156720968939595568850085992005465318226075679562810984131733219001575813375636377224141871 | 2025-04-16T17:45:01 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,061.028381 | [
[
-0.83369851,
0.21891332,
0.22791115
],
[
-0.40969721,
-0.78698823,
0.46266196
],
[
0.66627335,
-1.88386547,
0.06396033
],
[
-0.4926652,
0.85716523,
0.88304083
],
[
-1.3517891,
-3.6215498,
1.40630499
],
[
3.19557698,
-0.9172028... | [
[
-0.5453696208924979,
1.380816009604121,
8.17211184920668
],
[
1.380816009604121,
0.6984188457738097,
1.0787229803273721
],
[
8.17211184920668,
1.0787229803273721,
9.713987924663861
]
] | false | null | null | null | null | null | 7.429662 | 3.262643 | null | CO_1327536951863545920628424 | 1327536951863545920628424913637212218983779135663256485868166886171455695832355453212171397154977969452159904077116950508514196215061338830320828843641226 | 7072165713714118675615318131749125259228798330124277759939845943658019170560162377381064648277656001362153496784814897144062136640195764887070266410005728 | [
[
5.60252,
0,
0
],
[
0,
6.8992,
0
],
[
-2.544710458535917,
0,
5.940117380979768
]
] | [
[
2.55901,
4.16688,
3.61176
],
[
4.58611,
2.98588,
1.1747
],
[
2.99426,
0.366436,
3.85466
],
[
0.243477,
3.78842,
1.93516
],
[
0.507798,
0.979602,
1.99083
],
[
-1.84694,
5.85971,
4.66931
],
[
1.71093,
5.19109,
... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1000977092272166174848289 | 1000977092272166174848289728277842949805452653179536777585138257988478073490844948738564022244695635478942622384135652911413581106555403340485572834097837 | 2025-04-16T21:21:36 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,593.280888 | [
[
0.65279357,
-2.36482855,
-1.29987851
],
[
0.23640891,
1.07712962,
-0.38576846
],
[
1.08293672,
0.76119337,
0.79763775
],
[
-0.68182133,
0.50734004,
-0.15181881
],
[
0.44883945,
0.46867603,
-0.11921644
],
[
0.7180973,
0.6710617... | [
[
6.176864779381248,
-1.6050776162436666,
2.8431049026219113
],
[
-1.6050776162436666,
-0.5572113210531204,
-1.5401059442545364
],
[
2.8431049026219113,
-1.5401059442545364,
-4.567627391455352
]
] | false | null | null | null | null | null | 6.463106 | 2.421324 | null | CO_3487290480449525783993235 | 3487290480449525783993235935360173493710017907145399159296106591298086961082941429213519880077179493010594591806904872994157295576072316894288884631136179 | 9573638667115914000499592944986988351347389384459161855407076296835833637607564512428458827166953143473315556049868590243588311970405259766824542615571155 | [
[
6.81567,
0,
0
],
[
-3.4078349999999986,
5.9025433638114855,
0
],
[
0,
0,
5.36272
]
] | [
[
5.02499,
3.26475,
0.246431
],
[
1.68686,
2.59733,
1.86181
],
[
0.364518,
5.91021,
3.75831
],
[
6.06628,
1.22965,
5.31865
],
[
2.33405,
4.74314,
1.76836
],
[
1.51351,
-0.172598,
3.54124
],
[
5.52163,
2.2996,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/0770/MD_6128271349992784112950770.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"} |
PO_1000931487099109152536605 | 10009314870991091525366052163091857214858811192650593907231804446145536340528126269044099446406337433223969744611214114321502271901863721429592288427201110 | 2025-04-16T18:38:16 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,594.503312 | [
[
0.86080926,
-1.95635827,
-1.28690421
],
[
-0.5370386,
-1.32446881,
0.93996533
],
[
-0.90439847,
0.27921419,
-0.12764272
],
[
-1.75853906,
1.80591063,
-1.86303722
],
[
0.06167513,
-0.2595743,
-0.83951718
],
[
1.18758271,
0.4950... | [
[
-7.482525978807071,
5.552633593956353,
-2.324084034932414
],
[
5.552633593956353,
-8.64985370174111,
4.039702051971834
],
[
-2.324084034932414,
4.039702051971834,
-3.537763328892046
]
] | false | null | null | null | null | null | 3.134435 | 1.718165 | null | CO_3742426482992977025947770 | 3742426482992977025947770821654743101514004437678026931345097419115102836083775694372328678007661174564444489854379076562960973083000988539563800351702783 | 11528332607913681621793515938409453174430564422638189306094879693008256430957610866433959763987343915301138251363696082448062094568889805429379843049876333 | [
[
6.87493,
0,
0
],
[
-3.4374649999999987,
5.953864029239751,
0
],
[
0,
0,
5.40935
]
] | [
[
4.99934,
3.43737,
0.17763
],
[
1.42861,
2.70534,
1.91626
],
[
0.430248,
5.81318,
3.6129
],
[
6.23274,
1.4895,
5.45301
],
[
2.63761,
4.57095,
1.8597
],
[
1.59395,
-0.267198,
3.52336
],
[
5.59594,
2.50857,
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1001010298609011747177784 | 10010102986090117471777846009375381712129133622764808139643104037709568949577381618222404877689268335694055382627534050845608425361220377452911762020696340 | 2025-04-16T18:47:35 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,124.9892 | [
[
-0.75697342,
-1.03452925,
-0.99502115
],
[
-3.61805232,
-3.35151521,
-3.32641867
],
[
-1.78688908,
-0.18176703,
-1.29118715
],
[
0.68431119,
1.35884138,
0.19013521
],
[
-0.04068875,
-1.41076432,
0.18654363
],
[
0.09901065,
-2.... | [
[
5.162773272973908,
5.499593166522989,
5.7886262559529795
],
[
5.499593166522989,
6.574796259202551,
7.824703797048684
],
[
5.7886262559529795,
7.824703797048684,
6.012145178445504
]
] | false | null | null | null | null | null | 9.188998 | 2.537119 | null | CO_4073944174942091754719619 | 4073944174942091754719619381988505282177073253387258547919027939685250039346898549646741702931013433076211701267810410081584733212576196504067772075691335 | 546670969855986172473256433222726164237923447669815005496688385076041572145156043423056257957106266374242248243810575327741268383992606923296480070340707 | [
[
4.86756,
0,
0
],
[
0,
11.459,
0
],
[
-2.3303858865337634,
0,
5.016717816804554
]
] | [
[
-0.423739,
5.75418,
3.86192
],
[
2.67798,
0.857745,
3.16899
],
[
0.450728,
9.98019,
1.61997
],
[
0.273142,
8.4562,
3.91517
],
[
1.96207,
3.03639,
1.0272
],
[
-1.92008,
2.72651,
3.5209
],
[
4.20014,
8.58195,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1001029925191079469397529 | 10010299251910794693975296451519729960749397821919547788962333031865320126188080647069644027149363233379345852712474226950572606226537209309370361251737416 | 2025-04-16T15:45:08 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,123.960195 | [
[
1.05761468,
0.68412118,
0.9635457
],
[
2.13943271,
0.684693,
2.34149913
],
[
-3.28801383,
-0.13784923,
0.60894261
],
[
0.38432479,
-2.28802067,
-0.92604614
],
[
-1.21885993,
1.95842235,
0.10048389
],
[
-1.04138587,
0.81435918,... | [
[
-11.32221878610178,
-4.135322512895742,
1.9454932152473297
],
[
-4.135322512895742,
2.578402486757231,
-4.523370248063913
],
[
1.9454932152473297,
-4.523370248063913,
-8.687592727695266
]
] | false | null | null | null | null | null | 8.364735 | 2.465108 | null | CO_1543711898004443256636792 | 1543711898004443256636792140780156341113669444947448220969352044867176748864234722256291345388353307030137613500856983101080604532958283258304869468583493 | 10446600056218394297973926586025114589514891637411674401338713809237892559260554774207916503167182622266940499212828151670571168250183552241775587006989307 | [
[
5.02617,
0,
0
],
[
0,
11.49857,
0
],
[
-2.510559365544388,
0,
4.951152627033159
]
] | [
[
-1.46729,
6.04515,
3.46394
],
[
2.41997,
1.2611,
2.81938
],
[
0.274872,
10.1762,
1.5084
],
[
0.436048,
8.46564,
4.06814
],
[
2.47637,
2.80694,
1.5383
],
[
-1.39046,
2.57011,
3.39046
],
[
4.29522,
8.81986,
1... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1001077860719734634200864 | 10010778607197346342008649554326714624562078541472504588617985510391594990261799692729499985054059619552259999766614393223481484421408645369004661322569337 | 2025-04-16T16:06:22 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,592.684795 | [
[
0.2692396,
-3.58672573,
-1.14341654
],
[
-0.25806892,
2.46874795,
-0.75974507
],
[
-3.03438957,
-2.36398549,
-2.18066756
],
[
0.19098573,
-0.62423117,
0.80841401
],
[
0.52673156,
-0.3685886,
-0.22649473
],
[
-3.1797454,
-0.281... | [
[
0.7896643518738834,
-4.877480340900445,
-0.1585460318238191
],
[
-4.877480340900445,
-7.083985612525862,
-2.1530726310660073
],
[
-0.1585460318238191,
-2.1530726310660073,
3.1869066313978447
]
] | false | null | null | null | null | null | 8.196881 | 3.472058 | null | CO_1291486585097587718077293 | 12914865850975877180772936528752304865940188440418200483873402852301070219402972760505340229964950334779307471824766108476619285878279784570970926661897879 | 7944970539824190091811227024247218350659091971749886938006273840602147186493933895579516541973876411690793084477519019850057019719245821799428904618223640 | [
[
6.9332,
0,
0
],
[
-2.819986493773137,
6.333793366927681,
0
],
[
-0.4280100590145393,
0.2779529822889572,
5.431275777293862
]
] | [
[
-1.21764,
3.68755,
-0.0111714
],
[
2.26491,
2.793,
1.8157
],
[
0.706863,
6.93516,
3.88397
],
[
5.91178,
1.72646,
5.39318
],
[
2.57667,
5.08747,
1.71098
],
[
1.34276,
0.077777,
3.60432
],
[
5.49357,
2.75854,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1001134434968364386486542 | 10011344349683643864865426711501740426210936344515197339766867429944203274145409385227212832503247180394198259298574540231989910758496741619730050311486891 | 2025-04-16T18:08:36 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,591.927723 | [
[
3.22267436,
-1.26073679,
-0.11603213
],
[
0.22285765,
0.87121272,
-0.00440302
],
[
-1.3777336,
0.19914101,
0.20730195
],
[
0.72127235,
0.06817231,
-0.54808767
],
[
0.07205159,
0.1960526,
2.11762332
],
[
-1.21727459,
-0.1820462... | [
[
-15.710472109153947,
-2.912665035064314,
-0.10230165783111796
],
[
-2.912665035064314,
-3.888114600498604,
7.7387620333202065
],
[
-0.10230165783111796,
7.7387620333202065,
-15.292143037003768
]
] | false | null | null | null | null | null | 5.628612 | 2.274134 | null | CO_3904181080040693834271571 | 3904181080040693834271571995760168241297167166543917936870104257025826047712406383566484481914546955889789865063524396480252574199995417527701306726232977 | 13356118440102546167400621178044918434087339997249985531658466847742295420248415520964656717639821605633402754412757468690459190537567467392620073408617972 | [
[
8.04531,
0,
0
],
[
-4.0226549999999985,
6.967442841320983,
0
],
[
0,
0,
6.33023
]
] | [
[
5.05545,
2.43773,
-0.818124
],
[
2.88018,
3.39442,
1.74715
],
[
-0.183409,
7.02938,
3.12494
],
[
6.81754,
1.66736,
6.75132
],
[
3.35337,
5.44189,
2.63198
],
[
2.05328,
0.423996,
4.45113
],
[
6.33228,
2.00389,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1001196723217868907673225 | 10011967232178689076732258989485708374521253071452486518245115327768075288546262119059686877264948264505971525577891669046442375238642647370477876311740696 | 2025-04-16T16:33:20 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,123.972175 | [
[
1.43047954,
-0.15242431,
-0.15110199
],
[
1.47168123,
-0.43581938,
-0.96314075
],
[
0.72519406,
-0.37689198,
-1.63725391
],
[
0.99289691,
0.08214266,
0.36570665
],
[
-1.8130511,
0.64483934,
-0.37766974
],
[
-2.05123433,
1.0320... | [
[
10.044131687238732,
5.7614596189754375,
4.674260177761915
],
[
5.7614596189754375,
-0.19217780571700183,
7.31670500637069
],
[
4.674260177761915,
7.31670500637069,
13.386062400097023
]
] | false | null | null | null | null | null | 11.967991 | 3.176944 | null | CO_5969864022091951159631112 | 5969864022091951159631112605147572246495878785674744763400287876484683927827878601608156172300549686688644356148468361602155547496421870453266349939376634 | 7723909586920687773764929352508296561927665857237371461404305312461017753727913641597491203402662662298511629163842991569568656296533023880360663771447322 | [
[
4.97515,
0,
0
],
[
0,
11.47802,
0
],
[
-2.2884844735011565,
0,
4.926514916707767
]
] | [
[
-1.36636,
9.66995,
4.51409
],
[
3.97369,
1.71104,
0.700251
],
[
0.232987,
4.14745,
2.9799
],
[
2.31133,
7.69854,
1.82763
],
[
1.7514,
10.5981,
3.82687
],
[
1.07314,
0.941464,
1.30887
],
[
2.29605,
4.56925,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1001273436259514989669607 | 10012734362595149896696077726529092134234671884166840939139644924352025076744285475623284167303647490099516639731069315732806357842953778296037502696509914 | 2025-04-16T21:22:14 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,594.732784 | [
[
1.12443279,
-2.82780881,
-2.25025321
],
[
0.02378374,
-0.11280102,
-0.70660292
],
[
-2.89077593,
-0.81099592,
-0.71151784
],
[
-0.66879766,
1.63874258,
-0.50189469
],
[
1.90034677,
4.75205039,
1.92615654
],
[
-2.32461391,
0.14... | [
[
8.860468734997756,
3.0362311985405532,
1.3649317888852543
],
[
3.0362311985405532,
4.092152513921847,
2.499325500827423
],
[
1.3649317888852543,
2.499325500827423,
-4.2088446269424225
]
] | false | null | null | null | null | null | 6.304131 | 2.350155 | null | CO_9797653239131845570600496 | 9797653239131845570600496053120624235162890225423535361070621451084994380657560275992500322997650318842924736412763684920494624109641241705872527774161560 | 773411338599724945141005941435296805164532383365876470982899376294823010934807120386682693939917866019271648936441893732893079918114027657937637888973516 | [
[
6.87493,
0,
0
],
[
-3.4374649999999987,
5.953864029239751,
0
],
[
0,
0,
5.40935
]
] | [
[
5.09145,
3.41902,
0.0367078
],
[
1.66726,
2.53729,
1.96433
],
[
0.354279,
6.22943,
3.74756
],
[
6.0959,
1.35232,
5.25944
],
[
2.25964,
4.6244,
1.85404
],
[
1.56575,
-0.287919,
3.57156
],
[
5.63694,
2.45685,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1001357982387507281800561 | 10013579823875072818005611360567491700634850341935490163408623875678561699452806036633417633141630579302008222169093645386971457208845037802216216514574745 | 2025-04-16T20:09:21 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,124.162369 | [
[
2.27699141,
0.45682812,
2.51620436
],
[
-1.2237692,
0.15953573,
-3.10846746
],
[
-1.95934821,
-0.69750018,
-3.79163707
],
[
1.03906725,
-0.15371037,
3.52650585
],
[
-0.12275711,
2.01279632,
-0.10429324
],
[
1.21135797,
-0.3115... | [
[
-10.671240156194624,
-2.1644417856280325,
-2.3237513737031597
],
[
-2.1644417856280325,
-6.0048315588945735,
1.668719280326198
],
[
-2.3237513737031597,
1.668719280326198,
-29.28905386625186
]
] | false | null | null | null | null | null | 5.219215 | 2.28815 | null | CO_1255870449804722248707468 | 12558704498047222487074683567267700464289247777078908749512084256226269427248618533376016958615249606500257692121275324099853749086806100397796302192552449 | 11735482195141000794476949092215237276379380659640179201681029209510836982109648000713442905322406314982630121657107725625758710092054432342238179538081859 | [
[
11.156,
0,
0
],
[
0,
5.8644,
0
],
[
-2.6335023609714634,
0.4191049516494297,
4.62847439706224
]
] | [
[
5.88399,
5.26544,
3.93926
],
[
2.61798,
1.12765,
0.71264
],
[
8.20719,
2.02089,
0.585725
],
[
0.272502,
4.48927,
4.00817
],
[
10.3769,
4.48449,
0.635136
],
[
-1.81765,
1.71658,
3.93298
],
[
3.7868,
1.7046,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_1001383578792743978701280 | 10013835787927439787012806124313992759576805860191924031929998999553675480774737289428137118534142410657704436239365013382849306810711458551076052137780197 | 2025-04-16T21:43:25 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,593.325813 | [
[
0.00541449,
0.43391162,
0.47017087
],
[
0.8659633,
1.13107935,
-0.62539922
],
[
1.13814012,
-0.16318926,
0.12907174
],
[
-0.2432969,
0.42858249,
-1.99497265
],
[
0.20892921,
-0.4320396,
-1.69925094
],
[
0.70473733,
-0.18857069... | [
[
2.0117981747707727,
-0.03369493436232845,
-1.5838725083692018
],
[
-0.03369493436232845,
0.680005894099741,
1.860170970140295
],
[
-1.5838725083692018,
1.860170970140295,
7.157225245238092
]
] | false | null | null | null | null | null | 7.288393 | 2.813403 | null | CO_1296230187843732452768113 | 12962301878437324527681137418286562647979313765606190507016205168412771298212424615840918217557850377576644880381914729249647591580412106406544168319048729 | 11454688963625439125206418765924909835913819605068104039309004253393809688956199455236897895855450415898138366725835787840162889927622288601893107300777538 | [
[
6.95622,
0,
0
],
[
-3.4781099999999987,
6.024263234313389,
0
],
[
0,
0,
5.47331
]
] | [
[
5.16908,
3.16472,
-0.0279523
],
[
1.44524,
2.75513,
1.74875
],
[
0.21132,
6.15759,
3.94097
],
[
6.3749,
1.28483,
5.56311
],
[
2.57141,
4.68662,
1.77738
],
[
1.47933,
0.0713949,
3.74586
],
[
5.83326,
2.21837,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_1001315839516883094414762 | 1001315839516883094414762189192715109266615273836762030422286910283690204025676982887085397467848999449890007959931967489365395824891888702187238904801395 | 2025-04-16T20:04:32 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,595.395897 | [
[
1.37611535,
-1.53364073,
-0.79904645
],
[
0.18208971,
0.65988133,
0.32724268
],
[
-0.65056776,
0.67144307,
-0.37479139
],
[
-1.07382652,
1.51475365,
-0.80428251
],
[
-0.23967807,
-0.1024729,
0.24362291
],
[
1.72771821,
1.02990... | [
[
0.24833496047454764,
1.6624472207082859,
-0.9804122452991797
],
[
1.6624472207082859,
0.32881967478451857,
-1.4920948590729326
],
[
-0.9804122452991797,
-1.4920948590729326,
-5.621002405098954
]
] | false | null | null | null | null | null | 3.6555 | 1.61596 | null | CO_2806970400886109823227273 | 2806970400886109823227273677072225262481728611446121834694610580287472993459766468614827499263950997969491155967906035544672288111242135311091407520178318 | 7142913151698121685229894338306186608002756416877148814487673378137032761361440169958581409092448962716993071325694253832351529558470270322444970406356615 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
5.16028,
3.28486,
-0.0407137
],
[
1.43369,
2.79247,
1.88536
],
[
0.178448,
5.98595,
4.00391
],
[
6.41063,
1.35868,
5.26975
],
[
2.54774,
4.77073,
1.79596
],
[
1.39815,
-0.25542,
3.73644
],
[
5.83753,
2.40421,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1001444218887994453299790 | 10014442188879944532997907302831663270559200753825564586119385890430096465573542684832500769681372189110959149639656509923381263856379490001836426884815113 | 2025-04-16T18:57:08 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,061.930446 | [
[
-0.34690674,
-0.00398958,
-0.71581287
],
[
0.44552735,
0.52387532,
1.00025463
],
[
0.32495079,
2.75134932,
0.11126325
],
[
-0.1679692,
4.45793999,
-0.60801059
],
[
0.43936184,
1.96802697,
-0.34739113
],
[
-0.68717411,
0.136316... | [
[
-5.601839272828378,
3.362706428789243,
-0.17561826227757923
],
[
3.362706428789243,
1.1207859932853843,
2.7708659159351394
],
[
-0.17561826227757923,
2.7708659159351394,
-2.921047406097117
]
] | false | null | null | null | null | null | 7.651231 | 2.851552 | null | CO_1023978409045673487000265 | 10239784090456734870002655778712215841044279600676732424204228279387810490502164965229131926585933084609321246604070652297056339171561215948312501008063979 | 3585510894273271042964764789667987269935636010879971915602646136518699276694721420327408961712533864951056150439189747439039146984472223681411290031668915 | [
[
5.0932,
0,
0
],
[
0,
7.5264,
0
],
[
-2.120592048779931,
0,
4.950097817483139
]
] | [
[
2.40197,
4.9611,
3.25354
],
[
3.9643,
2.56862,
0.710522
],
[
3.24711,
0.0512027,
3.97417
],
[
-0.452494,
4.01622,
1.23752
],
[
0.767401,
1.40492,
1.4902
],
[
-0.843407,
6.20729,
3.99101
],
[
2.00776,
5.83203,
... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1001405921530685100199436 | 1001405921530685100199436158799047248210088775055783967274571032982403194697836073013144853478370937987778611992882517614533848376877653192990818249836585 | 2025-04-16T20:16:51 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,120.857331 | [
[
-0.59674735,
2.50780585,
0.25078447
],
[
-2.18811914,
-0.05425467,
0.02450519
],
[
-0.2712664,
-0.51360659,
0.81617978
],
[
-0.41534105,
3.02101778,
0.39399342
],
[
-0.05328793,
-0.3595486,
-0.31492683
],
[
-0.61217706,
-1.593... | [
[
0.683997838767097,
-0.05416953342844388,
-13.38245425841747
],
[
-0.05416953342844388,
18.731910642942292,
0.48537621619613613
],
[
-13.38245425841747,
0.48537621619613613,
27.07358887399068
]
] | false | null | null | null | null | null | 8.301913 | 3.187729 | null | CO_9257406624746064373275419 | 9257406624746064373275419689668051497546826976996528239261349501717621345259711834799126232089465720188905803988315850763908865968375170132321448589465528 | 12962517762967843004113777293338574480574855468126643695222629831694634206455855775582659335251149041902202703180564674031542648253725068864233932762259841 | [
[
4.70097,
0,
0
],
[
0,
10.75458,
0
],
[
-2.348120957009393,
0,
4.630802762303021
]
] | [
[
-0.502133,
5.27181,
3.52943
],
[
2.41943,
1.29447,
2.64962
],
[
0.249064,
9.73198,
1.83026
],
[
0.498897,
8.05181,
3.26784
],
[
1.97564,
2.49964,
1.12774
],
[
-1.66834,
2.83647,
3.35427
],
[
4.10217,
7.99495,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1001591711198203192526644 | 10015917111982031925266445476081693296415958250555930867032929488739232056667333804901746677568414586423879724338019125695430671890359903014022009485434289 | 2025-04-16T21:21:56 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,057.548116 | [
[
-1.4553938,
-0.58187557,
0.98856845
],
[
-2.76792369,
-1.06000684,
-0.70003272
],
[
-0.71778388,
0.52496007,
0.8362907
],
[
1.50797159,
-0.01059269,
0.72830252
],
[
-0.6462987,
-0.01310389,
2.37101129
],
[
4.55759393,
2.576949... | [
[
13.894542993616561,
0.02949961499351084,
-1.304825175739588
],
[
0.02949961499351084,
15.130386179922652,
-2.3412375047891705
],
[
-1.304825175739588,
-2.3412375047891705,
6.982211154870937
]
] | false | null | null | null | null | null | 7.076195 | 2.993243 | null | CO_1238821857577003838016781 | 12388218575770038380167813259441272096659445467477917484964979184254182817466403682201582543550123239956954269346729605933753775714960243139422103280654287 | 10272680507753619548647222545414299487610247530167401172360591415627680173593312685620151590248017852158080303933675056976338319691364878051461757443637483 | [
[
5.0932,
0,
0
],
[
-0.981156964732329,
6.194781272212704,
0
],
[
-3.0509079621139255,
-2.1680781123303885,
3.8719216089099424
]
] | [
[
2.39623,
2.91284,
3.82383
],
[
1.19016,
3.28826,
-0.622116
],
[
1.86702,
-1.11551,
3.05734
],
[
-1.4052,
1.63304,
0.593957
],
[
2.53339,
0.554563,
1.81231
],
[
-2.61726,
4.65608,
3.39008
],
[
0.641319,
2.92182,... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1001650955478329286377594 | 10016509554783292863775947534679072422027973333302507541763581763693946247608914513120715436128866241696807101860406294319680415886119718762292436379026966 | 2025-04-16T16:07:32 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,124.909777 | [
[
0.78902326,
-0.00252251,
1.40043568
],
[
-1.02977939,
0.07534621,
-3.14591764
],
[
-1.56798991,
-1.24861584,
-2.92438206
],
[
0.07219789,
-0.10572354,
3.64990342
],
[
-0.90637771,
0.93672497,
0.08080775
],
[
2.14425584,
-0.199... | [
[
-6.385468475955291,
-1.0122542845371234,
2.526736426733652
],
[
-1.0122542845371234,
1.6987883280560097,
-1.6829312373121048
],
[
2.526736426733652,
-1.6829312373121048,
-14.768150528720732
]
] | false | null | null | null | null | null | 6.474657 | 2.587267 | null | CO_1252535361177045528746636 | 12525353611770455287466361198960254982752828325615829790358899515390438029354031515525980299109587416697430050990072480569903285112290893004482896400115174 | 1268249884192375584150197065891089548788793758710093293726051046248229336201377454496094105264023299603718142676368037624312082062083422279151378442339362 | [
[
11.156,
0,
0
],
[
0.18420525553777617,
5.861506272608796,
0
],
[
-3.1269364545956546,
0.09826793692277658,
4.329707924501802
]
] | [
[
5.70871,
4.99307,
3.62236
],
[
2.52095,
1.01674,
0.753332
],
[
8.13152,
2.27004,
0.756675
],
[
0.0771405,
3.95772,
3.51431
],
[
10.4883,
4.49959,
0.787881
],
[
-2.21358,
1.39424,
3.4558
],
[
3.37819,
1.49116,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_1001627607786154541410224 | 10016276077861545414102249805814256104638477580845758157101930548684464560487137331010659267950384792450774395291973828170606771984798965795431704277277688 | 2025-04-16T17:07:20 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,062.861682 | [
[
0.23164208,
-0.44431507,
-0.01418915
],
[
-0.63618603,
-0.89924007,
-0.3293065
],
[
-2.30118524,
4.22959355,
1.13020312
],
[
0.63112687,
-0.97306135,
0.65449384
],
[
1.33685073,
0.89199855,
-0.18528713
],
[
0.94874128,
-0.7976... | [
[
6.845596205168696,
-2.995358550463915,
1.926622933261963
],
[
-2.995358550463915,
7.9827002728057765,
3.48720118289424
],
[
1.926622933261963,
3.48720118289424,
-1.493166957503239
]
] | false | null | null | null | null | null | 5.920437 | 1.857041 | null | CO_3907263144298172823759608 | 3907263144298172823759608059836698024143850789743628877838786737243141297544596954028892520816299330470570111926446568138355683439626681794904644747048906 | 6161392364158603114426208126751178061775496122799720958529947886809080177612250222768538511004402963672500555997981360972452719581928275180003013852451943 | [
[
5.0932,
0,
0
],
[
0,
6.272,
0
],
[
-2.120592048779931,
-1.6641183181079664,
4.661992988625021
]
] | [
[
2.29189,
2.82194,
3.11345
],
[
4.36572,
1.35358,
0.792155
],
[
2.59274,
-0.601631,
3.47078
],
[
-0.27734,
2.8265,
1.37628
],
[
1.16844,
0.314144,
1.04257
],
[
-1.53152,
4.4623,
3.86211
],
[
1.2867,
3.87664,
... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_train_FPS_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_1001633568611574742073825 | 1001633568611574742073825669419750802066943176734081161004923072861707706897769383966270907826195782952361113946484468464829132568015639020150438126403763 | 2025-04-16T21:13:40 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,124.030331 | [
[
0.93940303,
-0.10274389,
-0.91303764
],
[
-2.02533714,
1.04302521,
-0.67992051
],
[
1.06334722,
0.85556935,
-0.27194028
],
[
-0.06777508,
0.12296537,
0.59285676
],
[
0.63658687,
-0.96010659,
-0.53694656
],
[
-1.47551475,
1.517... | [
[
0.1386164342700296,
-6.691702295364914,
-8.76803567944821
],
[
-6.691702295364914,
10.496978314949352,
-1.150929097853258
],
[
-8.76803567944821,
-1.150929097853258,
21.893871028916216
]
] | false | null | null | null | null | null | 9.572177 | 2.600005 | null | CO_5697710821606063909035166 | 5697710821606063909035166057979765635507006686510686925499769455558337560133229693730128291578803138821941429151345458857018334650417086460506694121615629 | 3016946580368383752836193500576083330463348141181566110573456879408104048381614239616298026193225420073509231808290000369302658064136688488757893486778210 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.765615744099209,
0.4254915220416762,
4.645464468776102
]
] | [
[
-1.75913,
9.99715,
4.08623
],
[
4.04255,
1.76744,
0.666601
],
[
0.115892,
4.03956,
2.92195
],
[
1.95114,
7.73319,
1.59189
],
[
1.33071,
11.2228,
3.62494
],
[
1.05291,
0.843783,
1.07044
],
[
1.97397,
5.2919,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1001773378852099999593650 | 10017733788520999995936508593134411876714195097678348878089343713101367412785518079030887848948754547266838285681991526994354375536971738638211903010254969 | 2025-04-16T18:49:16 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,121.79478 | [
[
-1.13314626,
-1.84351662,
0.66566014
],
[
-3.31539711,
0.84299614,
-0.82856144
],
[
1.67841549,
2.05472331,
0.07265966
],
[
-1.19287944,
0.73615802,
-0.68740577
],
[
0.48365811,
-1.15413059,
-1.09252076
],
[
-0.26623269,
1.870... | [
[
-24.8855130983039,
-0.6945317068230532,
10.645740045575796
],
[
-0.6945317068230532,
-19.704246627392546,
4.429793653280801
],
[
10.645740045575796,
4.429793653280801,
-34.87605575702235
]
] | false | null | null | null | null | null | 6.976518 | 2.807266 | null | CO_6035111162547882551700437 | 6035111162547882551700437326689568753115939919923289421784425215273446805144209539439572273773398491011335626226101574466127147208575023731646642040559627 | 10544746234096162639978855281362762632434719633405697316743816188714705981340683453087905316714013403156213857067871132135286268797446716332806003864713502 | [
[
11.156,
0,
0
],
[
0,
7.03728,
0
],
[
-3.7523237455147855,
0,
5.1969875226371185
]
] | [
[
2.38583,
6.69927,
3.02711
],
[
0.610529,
1.14051,
3.56901
],
[
6.85511,
5.06415,
1.51145
],
[
2.5019,
3.80541,
2.25298
],
[
4.81729,
3.63945,
3.47737
],
[
-0.774631,
7.32238,
2.5877
],
[
8.03702,
-0.3714,
2... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_train_FPS_AIMS_PBE0_MBD"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_1002073778085839023177244 | 10020737780858390231772449804316636638002199202362304866052628781363897333353617178865124018195364443884640977897611390874451654173844324531121091736288874 | 2025-04-16T16:49:28 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,122.666225 | [
[
0.62870001,
-0.49657559,
-0.87394477
],
[
-1.77733049,
-0.73700237,
-1.88328878
],
[
0.75245496,
0.30447915,
0.50602363
],
[
-0.33876996,
1.69895938,
0.15041936
],
[
-0.42809501,
-2.81414957,
-0.03637984
],
[
0.04556691,
0.574... | [
[
12.556313397907108,
3.34721934568364,
12.94647174450514
],
[
3.34721934568364,
16.014134153148103,
2.0474831493209784
],
[
12.94647174450514,
2.0474831493209784,
0.9601288007586359
]
] | false | null | null | null | null | null | 11.296377 | 3.156508 | null | CO_7994314341896216637642608 | 7994314341896216637642608872868632701076107564643739061158525514359544548538943063018675441694731682282662856506377915103028849398135104872533250719907128 | 7358495014726960393438873455808834940357641141973604065654773663158822266700217577976619610673019357614248558854276345177694387566465884427839810941517491 | [
[
5.96028,
0,
0
],
[
0,
11.459,
0
],
[
-2.5131621588462165,
0,
5.410187836983428
]
] | [
[
-0.177692,
5.63821,
3.98646
],
[
3.71515,
1.12944,
3.69885
],
[
0.142498,
9.82841,
1.56791
],
[
0.61356,
8.50773,
3.77016
],
[
2.76349,
3.10892,
1.61073
],
[
-1.66339,
2.74113,
4.15599
],
[
5.09827,
8.49511,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1002031711801012252205141 | 10020317118010122522051410122084992104217504763740946312569154841897051903851726542682694763564083979028735590297303459008505954739984662953224736442138790 | 2025-04-17T17:35:57 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,122.858068 | [
[
-0.81317313,
2.07383279,
2.43917306
],
[
-1.33480825,
-0.51063002,
-0.92422606
],
[
-0.53132175,
0.72550362,
0.71303994
],
[
-1.40452348,
-3.24891787,
-0.47929443
],
[
-0.03037657,
-2.25508689,
0.40022501
],
[
-0.70062536,
0.0... | [
[
-7.130139377102614,
0.9872465768130563,
5.355772971522725
],
[
0.9872465768130563,
14.358073117479517,
1.3636754600428562
],
[
5.355772971522725,
1.3636754600428562,
6.07709148857368
]
] | false | null | null | null | null | null | 5.840134 | 2.658782 | null | CO_5213504747599402855176192 | 5213504747599402855176192475690997262586704314109440613746849766781513071901002585127677458078284356660328168108022002914372531004881850829904007307337063 | 11743935712691203974464810713202545953794051534954532423557959702875203204625507689281149627243644702816275641571500833257576803402468288793942335809101454 | [
[
4.78646,
0,
0
],
[
0,
10.95017,
0
],
[
-2.3908267282604636,
0,
4.715024149146573
]
] | [
[
-0.696049,
5.67674,
3.2159
],
[
2.1873,
1.27896,
2.7735
],
[
0.326721,
9.69991,
1.60148
],
[
0.798532,
8.39587,
3.78976
],
[
2.1106,
2.73273,
1.15627
],
[
-1.63496,
2.66903,
3.4444
],
[
4.3261,
8.32313,
1.3... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1002284509634361042387802 | 10022845096343610423878022309008626056167004275410405774449059547146505572193186558958676577693907910306568709105537530130476044875849052719875745814468546 | 2025-04-16T21:51:00 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,124.688233 | [
[
-0.78976014,
1.02484287,
0.85508572
],
[
1.08152801,
0.53602045,
2.13155228
],
[
-1.59990811,
-0.49134391,
-0.51426736
],
[
2.19431216,
-2.27130387,
0.17976106
],
[
-0.33747361,
-0.31220249,
0.44951076
],
[
-0.32331043,
0.3894... | [
[
-4.134481796969205,
4.490098392147073,
-3.1704548633558587
],
[
4.490098392147073,
7.5747839497548135,
-2.701231556178291
],
[
-3.1704548633558587,
-2.701231556178291,
-5.925856507375066
]
] | false | null | null | null | null | null | 6.623872 | 2.193236 | null | CO_3966906522515886471293051 | 3966906522515886471293051347972460926779227418145645914021680931647610225123433375931165419967447405836277986312786031778894824727619141097107014648314194 | 7067025723305395413034169238481927741646006569955558776861358349346737734613334334983705947291516176483952387977550625988015297648940759472411327347151845 | [
[
4.94885,
0,
0
],
[
0,
11.32168,
0
],
[
-2.4719373930267405,
0,
4.874985027367383
]
] | [
[
-0.652213,
5.78246,
3.42144
],
[
2.40766,
1.2701,
2.85818
],
[
0.105386,
10.2037,
1.59823
],
[
0.100965,
8.55006,
3.3734
],
[
2.03656,
2.85373,
1.41182
],
[
-1.63073,
2.68331,
3.47376
],
[
4.19544,
8.66003,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1002170211058705418363408 | 10021702110587054183634088460791933413442225359479393050400821706761227594335661977140601705514555703441853207854142780250404464504622856855696467752829821 | 2025-04-16T19:07:41 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,124.507688 | [
[
1.87876055,
2.53700665,
0.63066613
],
[
-1.72447707,
-0.71365983,
-1.82165427
],
[
0.99310979,
0.34728623,
0.51848192
],
[
1.05374723,
-2.2321894,
-0.5346647
],
[
-0.38610785,
0.68428136,
0.7086796
],
[
-0.39182316,
3.88622002... | [
[
-1.0287300940899962,
0.9477257497723296,
2.143480281371818
],
[
0.9477257497723296,
2.1439818562592343,
-7.377665019000368
],
[
2.143480281371818,
-7.377665019000368,
3.915544358612168
]
] | false | null | null | null | null | null | 5.709906 | 2.515044 | null | CO_1087350170182405029280020 | 1087350170182405029280020466947965142222236941053909259305046647405864921379841990160424301197437661889536062042010613070639138767876776484147633144456337 | 13289011672627009154729302371059536279530806081487078257545004325440200249705860369766418401696963528163157753618074930599447407353147084765661989316482636 | [
[
4.94885,
0,
0
],
[
0,
11.32168,
0
],
[
-2.4719373930267405,
0,
4.874985027367383
]
] | [
[
-1.15319,
5.75101,
3.54499
],
[
2.43567,
1.18949,
3.20854
],
[
-0.15703,
10.2884,
1.64518
],
[
0.194156,
8.60341,
3.61661
],
[
2.04185,
2.80682,
1.4668
],
[
-1.6148,
2.60407,
3.45992
],
[
4.21185,
8.70377,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/5093/MD_1046969479879272181585093.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x4"}, "hash": "10469694798792721815850932794003498174425604247899163843118331807913113556108621387441184517636884742287187980717105464774079839022277376182646301258882797", "id": "MD_1046969479879272181585093"} |
PO_1002158371724242925513371 | 10021583717242429255133716186373228031560496548315742054933981666835430894944330236625880945504192303118756201159583206329758651410283147814373882957077078 | 2025-04-16T21:28:46 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,593.13223 | [
[
1.44044103,
-1.10461729,
-0.03041513
],
[
-1.11246533,
-1.46166472,
1.37258651
],
[
-1.49200247,
-0.54308095,
-0.48211031
],
[
-2.78234578,
3.15935192,
-1.47476964
],
[
-0.00515146,
0.37685136,
0.60314863
],
[
-6.58329591,
-0.... | [
[
1.3893897987527333,
2.5911339670940063,
-5.04270916806195
],
[
2.5911339670940063,
0.7589175781219744,
2.655036066744378
],
[
-5.04270916806195,
2.655036066744378,
-8.951423216575831
]
] | false | null | null | null | null | null | 8.943763 | 2.641856 | null | CO_1147954220635920652435916 | 11479542206359206524359162653382631597138769894615427228950048545215195143832147113065957666001561808853872571554842014159194801126520670642684694220499898 | 11217791128341867563609224357496663187831897078551752238088159899457922814100901950482645148145247929116427903146418324244958808473777089006249845291039194 | [
[
6.99047,
0,
0
],
[
-3.4952349999999988,
6.053924604393005,
0
],
[
0,
0,
5.50026
]
] | [
[
4.95443,
3.11469,
0.130621
],
[
1.32241,
2.91413,
1.96456
],
[
0.455555,
6.15484,
3.65781
],
[
6.51019,
1.33648,
5.47701
],
[
2.62383,
4.75314,
1.84665
],
[
1.75729,
-0.232324,
3.54463
],
[
5.72051,
2.31578,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1002130593644582767933998 | 10021305936445827679339989577716310310201366763323570263381905402996209077951724090382264816600107180362344334935145575685964721445986104829725201407378223 | 2025-04-16T18:21:24 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,126.201078 | [
[
0.13880774,
-0.24584306,
0.80283343
],
[
2.62189808,
-0.21888246,
-0.32487572
],
[
2.5884038,
0.22799523,
-1.22885279
],
[
-3.1471654,
0.1513519,
1.39781264
],
[
0.97594356,
-1.33655351,
2.72767228
],
[
0.56222154,
-0.47169219... | [
[
-13.066064758022536,
0.8402541266005188,
2.68813466881485
],
[
0.8402541266005188,
0.5148394227925791,
-1.6878590631914865
],
[
2.68813466881485,
-1.6878590631914865,
-16.230871182371867
]
] | false | null | null | null | null | null | 6.144524 | 2.357207 | null | CO_1336785040466135723989848 | 13367850404661357239898480885778333027766648884618011011450536175159715176306387666180209727954224032867168768342003625683538781399321597589621030325315865 | 3851510746010546704523667797544143389149517867016716395204403846204461803026497476580999202328278104692423909359706441016060155681698743787940807421004520 | [
[
5.12723,
0,
0
],
[
0,
11.8289,
0
],
[
-2.358443740022318,
0,
5.077119115280785
]
] | [
[
-1.1962,
10.1584,
4.56979
],
[
4.02788,
1.51581,
0.525044
],
[
0.312208,
4.26744,
2.97777
],
[
2.32452,
7.41714,
1.99803
],
[
1.97223,
10.8927,
3.76796
],
[
0.981611,
1.24011,
1.37117
],
[
2.3565,
4.7472,
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1002185484701211170867046 | 10021854847012111708670469864011136090281308012962877459672013741565297531640759693059978098241636370345054130654234927035745581751654539370030956956063825 | 2025-04-16T18:55:36 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,592.618732 | [
[
-0.9971166,
1.45526165,
0.53868591
],
[
-0.67445923,
0.32888535,
0.14672854
],
[
-0.97295105,
2.03718684,
0.65510525
],
[
0.8729783,
-0.84154706,
1.50115945
],
[
0.73383811,
0.47839532,
0.10995712
],
[
1.50557841,
-1.93116453,... | [
[
1.9247022835852525,
4.34675005929671,
-1.472494954551852
],
[
4.34675005929671,
8.848456129698597,
0.8072575143365573
],
[
-1.472494954551852,
0.8072575143365573,
-5.902090057085965
]
] | false | null | null | null | null | null | 8.317911 | 2.674728 | null | CO_1046471993800485488395399 | 10464719938004854883953993192096519379675059460165965394106950393338589309975522101159554372177335453109296885154723048195301989520220260718954060905057802 | 7094419512264242161668208167121823273220385860790117670044985545510595939853707906605762592468926843870696439004700016799836071239340152686487790995021024 | [
[
7.62652,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
6.54624
]
] | [
[
1.51419,
1.34666,
1.14504
],
[
5.82298,
2.93628,
3.8806
],
[
0.0579929,
5.18226,
1.78606
],
[
1.60526,
4.62969,
5.82282
],
[
-0.0966553,
2.85367,
4.00654
],
[
4.53767,
4.1305,
6.01892
],
[
6.6982,
1.24936,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
8,
8
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_train_FPS_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_1002339760768275531273631 | 10023397607682755312736313851271729103006642127295880585953991123772806642866912271362663878373287050135933601297996514504713961611794317592262854485880879 | 2025-04-17T18:06:06 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,593.972991 | [
[
1.86514064,
-2.03596274,
-0.65535901
],
[
-0.69857619,
-1.57755853,
1.73508391
],
[
-3.00596165,
0.40946607,
-1.74878943
],
[
-0.49610045,
-0.14522187,
0.90290955
],
[
-0.43813697,
0.3134433,
0.7837111
],
[
3.02101186,
0.77548... | [
[
-2.958391561614868,
1.930709145617462,
-0.15761286629049068
],
[
1.930709145617462,
11.446222449597972,
-3.017326753930131
],
[
-0.15761286629049068,
-3.017326753930131,
0.2665654257680501
]
] | false | null | null | null | null | null | 5.336415 | 2.322249 | null | CO_1196025180428226011258335 | 11960251804282260112583351626607884144671770625926239736701688603982576342432062011702231628023482379338520852330168811765537612934613306568734988522088275 | 5645803166497103619451126145469918380232960854742391014431077797370418455674149431989580470804772527512413529676266572534458212498947859913465892468773559 | [
[
6.9332,
0,
0
],
[
-4.075232711194174,
5.609076625400386,
0
],
[
0.42801005901454003,
0.3109675102881475,
5.4294855775595865
]
] | [
[
-2.48244,
2.91675,
0.101228
],
[
1.46483,
2.5683,
2.08703
],
[
0.073147,
5.70354,
3.71293
],
[
6.57458,
1.64878,
5.28869
],
[
2.31348,
4.56854,
1.70162
],
[
1.83534,
-0.041266,
3.48661
],
[
5.68164,
2.41842,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1002350039324583040877077 | 10023500393245830408770775652273460318959417771872064964809052912472761086182322410311364444234511256229267763882672623947534492735431781870870196977560844 | 2025-04-16T21:52:07 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,594.57737 | [
[
-0.32415735,
0.05538518,
-1.77718445
],
[
-0.37341328,
-2.18520325,
0.91744014
],
[
-0.33919445,
-0.12621859,
-0.42121628
],
[
0.93658458,
-1.30634021,
-0.06151058
],
[
0.5377472,
-0.53518381,
-0.45031038
],
[
-0.43748237,
0.1... | [
[
1.388495267772729,
-2.200668505600874,
1.8772618536192818
],
[
-2.200668505600874,
3.9887497560669396,
-2.4696323292338067
],
[
1.8772618536192818,
-2.4696323292338067,
-4.766388363972427
]
] | false | null | null | null | null | null | 4.898438 | 1.980945 | null | CO_1267513099078233214895625 | 1267513099078233214895625917270571562856634074278479016134956124676943907060161670525690003171934030729165665483117818835587843663134078854371401879813820 | 5125978115731151690809573437870745462158153680888090437591215232826920525098037330032255772407061624132313279869979258010503868031065972840493917551226556 | [
[
6.9332,
0,
0
],
[
-3.7149943349483783,
5.853894373090572,
0
],
[
-0.17135197292300536,
-0.1087432686892015,
5.451423707884957
]
] | [
[
-2.14335,
3.16376,
0.23323
],
[
1.40877,
2.47916,
1.78796
],
[
0.0371291,
6.06617,
3.89212
],
[
5.96774,
1.35473,
5.42227
],
[
2.16318,
4.55493,
1.71616
],
[
1.56326,
-0.237828,
3.58295
],
[
5.31593,
2.28361,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1002404457844697886716152 | 10024044578446978867161522705978239826969864498371715853386208167596738478200635673101633488463058006355027397937250762097725304780059910428060837650765408 | 2025-04-16T18:40:35 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,120.847179 | [
[
-5.93347788,
0.37276742,
-1.10986749
],
[
1.12835604,
0.31589151,
0.75604911
],
[
-4.50497089,
0.43460376,
-1.11868252
],
[
3.65510168,
-0.81179784,
2.26823448
],
[
0.8013116,
-1.0232493,
3.43317194
],
[
-0.31481139,
-0.624766... | [
[
-11.420358211112367,
2.595554211710772,
13.511098614356412
],
[
2.595554211710772,
6.8850659764148965,
1.7064072173230809
],
[
13.511098614356412,
1.7064072173230809,
-29.15872026852427
]
] | false | null | null | null | null | null | 6.773685 | 2.846077 | null | CO_7991152031724080447605132 | 7991152031724080447605132697711340282204648258809536254384470230111700855077237887623430747413422863205661905579293424161509677161665462117931587739124831 | 8327798037971207591713754477895387591872681127130526147379779665499276606202211266750615106679357747239302014387806887832607081088874038145718652830111894 | [
[
5.76361,
0,
0
],
[
0,
13.29706,
0
],
[
-2.65116382652258,
0,
5.7072697189933255
]
] | [
[
-1.14815,
11.7637,
5.58776
],
[
4.57879,
1.16595,
0.262312
],
[
0.480896,
5.16665,
2.8244
],
[
2.49977,
7.8666,
2.66711
],
[
2.59284,
12.1868,
4.23328
],
[
0.720055,
1.50576,
1.5107
],
[
2.16935,
5.23102,
4... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1002482050618547836082314 | 10024820506185478360823148724537478327422176595682910757888636193135598093085881276289682830414878876385182491124383791081853244246670126502254769846689488 | 2025-04-16T21:14:40 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,061.386745 | [
[
0.27769287,
0.82347631,
-0.54418781
],
[
1.49687291,
0.0352974,
2.11829283
],
[
-0.20084334,
-0.51168777,
0.01228216
],
[
-0.66322556,
-0.8498615,
0.9938495
],
[
0.49758578,
0.78907725,
-1.006894
],
[
-1.00969881,
1.56844576,
... | [
[
-2.07553182567978,
1.514725875429879,
-0.16153934234555967
],
[
1.514725875429879,
-0.08247146327204423,
9.073693659108686
],
[
-0.16153934234555967,
9.073693659108686,
-1.1226591571762718
]
] | false | null | null | null | null | null | 5.520113 | 2.50873 | null | CO_1324021845692247839395780 | 13240218456922478393957806724452660059214562644865603002115048570321920127458409377734884702923796457667923330095192004902706248680758770445091682666514086 | 605792664794283000516296454872123981245664998129076925299471198908526434930069521262471593833497305512960084371096533061966642482260599607682613159063213 | [
[
5.0932,
0,
0
],
[
-1.9381545887196698,
5.965026470203204,
0
],
[
-2.120592048779931,
-1.574806372368336,
4.692915223206085
]
] | [
[
0.379911,
2.45563,
3.34964
],
[
3.51795,
1.40258,
0.510893
],
[
2.91284,
-0.529612,
3.74807
],
[
-0.838696,
2.81397,
1.15666
],
[
0.51026,
0.302744,
1.07474
],
[
-3.02279,
3.8244,
4.06718
],
[
-0.296403,
3.4403... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4910393981047400235281263 | 4910393981047400235281263362301297161661115797810599338293256136740864414838528378409995359153121422777644375014704024575267235167760098686021090532990961 | 2025-04-16T15:42:26 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,060.172023 | [
[
0.36577016,
-1.45818628,
-0.3424163
],
[
-0.37623558,
0.2406029,
-0.92142818
],
[
0.09967297,
1.52166504,
-0.33421654
],
[
-1.56292817,
-0.50999084,
-1.51573607
],
[
-0.42899027,
3.53236102,
0.68316396
],
[
6.60509784,
-1.8090... | [
[
-3.0477608606154534,
-3.1545081912677078,
7.227388390588565
],
[
-3.1545081912677078,
-0.09160722450947537,
-2.857072181981713
],
[
7.227388390588565,
-2.857072181981713,
-3.205486270178838
]
] | false | null | null | null | null | null | 11.277373 | 3.467663 | null | CO_1319697850936176163801648 | 13196978509361761638016486542319684951924561869992594618623475468120465832965143670810249004885666066373941585933130957227501521302605156667667061941675620 | 12791963970792540126702479851064963160737737934769009074922557889387013155755960466842419273778535927486892546515172797619521902885150241944204520474571369 | [
[
6.11184,
0,
0
],
[
0,
6.272,
0
],
[
-2.332651253657924,
0,
5.445107599231453
]
] | [
[
2.73993,
3.99303,
3.70405
],
[
5.43629,
2.93005,
1.03394
],
[
3.56128,
0.452713,
3.70881
],
[
0.67361,
3.63492,
2.25199
],
[
0.929241,
0.699361,
1.25556
],
[
-1.64564,
5.59013,
4.30134
],
[
2.10304,
4.76347,
... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4910043590966578247690244 | 4910043590966578247690244781437551921087892495761633138919194210824682775468915907504209708872459146723446664311582999055157721339317203715592007312461406 | 2025-04-16T17:08:55 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,125.882286 | [
[
0.19861368,
1.3069002,
-0.5657856
],
[
-1.03066874,
-0.18766258,
-0.99778457
],
[
0.23123353,
0.13454459,
0.059546
],
[
-0.21807848,
1.86708439,
0.36021194
],
[
0.10730349,
-3.92090551,
-0.73467552
],
[
-0.05148842,
0.76187292... | [
[
-0.25508336802680043,
2.2168396300458633,
9.429695441475832
],
[
2.2168396300458633,
12.516387707814525,
3.235862293478723
],
[
9.429695441475832,
3.235862293478723,
14.001271774108252
]
] | false | null | null | null | null | null | 6.826507 | 2.383719 | null | CO_5148763166598951535167016 | 5148763166598951535167016828353760897202627121035290329403106519663735826558509689862531438321777119956036912217501818134713539545931473233987097717319784 | 535225232794271136170360700606470854920185992960805167463949684752460316160894643647079913067276425591973193206313691215923940497404902645196146789183711 | [
[
4.9669,
0,
0
],
[
0,
11.68818,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-0.48751,
5.71973,
3.80927
],
[
2.67452,
0.962147,
3.12621
],
[
0.211533,
10.1934,
1.63636
],
[
0.412286,
8.59416,
3.81635
],
[
2.23632,
3.23872,
1.02979
],
[
-1.71091,
2.66983,
3.46251
],
[
4.18674,
8.8539,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/0770/MD_6128271349992784112950770.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"} |
PO_4902580212312782217183143 | 4902580212312782217183143625585213452643676779049588704915573748719681811347192129086426994340637708006358040206863509783143799179348082029161485216783199 | 2025-04-16T17:11:10 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,061.355657 | [
[
-1.92070657,
1.15311552,
0.26371918
],
[
2.75564821,
1.38050988,
1.50552133
],
[
0.07745965,
0.86864341,
0.64753566
],
[
0.08125178,
0.59065024,
-0.6826284
],
[
1.09562743,
1.03895052,
-0.57093681
],
[
0.18246509,
1.71893583,
... | [
[
-4.254021722974659,
4.154613996041979,
-1.9256657749558712
],
[
4.154613996041979,
-0.19758482175752567,
5.474261826340858
],
[
-1.9256657749558712,
5.474261826340858,
-4.679410221582037
]
] | false | null | null | null | null | null | 8.966998 | 2.664546 | null | CO_5787170019002621309733647 | 5787170019002621309733647906370181167316769328174314719959625461631045645088591069094048412755728748076646088013207494313121183471273579668296307070791795 | 3569542051041601275667497677959002375718138966175671966082783909949712988598809280987087170869547325518683480281121964842939014473783931123769143689832463 | [
[
5.0932,
0,
0
],
[
0,
6.272,
0
],
[
-2.120592048779931,
-1.6641183181079664,
4.661992988625021
]
] | [
[
2.49144,
2.98744,
2.90584
],
[
3.92464,
1.51207,
1.02571
],
[
3.00939,
-0.607853,
3.54023
],
[
-0.171511,
2.91036,
2.001
],
[
0.747968,
0.202051,
1.34591
],
[
-1.25294,
4.0048,
3.73911
],
[
1.59963,
3.95385,
... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_train_FPS_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_4902157898194126034944354 | 4902157898194126034944354140545103424724104168267461076740830313100879584929385295061405277735556586415564664670322709700360944224033554940679353736890412 | 2025-04-17T17:56:16 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,592.79429 | [
[
0.03188323,
3.34641723,
0.79160928
],
[
2.24922297,
-1.00164509,
0.88762768
],
[
-0.51768076,
-0.27399202,
0.68998819
],
[
0.52153407,
0.00559961,
-0.15014502
],
[
-0.5869733,
0.4988775,
0.25524276
],
[
2.15863346,
-5.65673015... | [
[
-4.359685996280623,
5.375569898570508,
-0.8130374010740506
],
[
5.375569898570508,
4.8438203187211295,
6.36778378850685
],
[
-0.8130374010740506,
6.36778378850685,
-16.324051542891656
]
] | false | null | null | null | null | null | 7.785506 | 2.820797 | null | CO_5231445435283802488484287 | 5231445435283802488484287735701930638827294277206461212583744091845584613898988656884559003934798898742123199873827412738179663278912266433743743134855373 | 7775714154769968206069666850490233029240486217601912719750599451838766886219156180442724117703921811740128660665313426127581545232481165178374250546984764 | [
[
6.9332,
0,
0
],
[
-4.159919999999998,
7.205192795421924,
0
],
[
0,
0,
6.00072
]
] | [
[
1.36566,
1.59047,
1.02628
],
[
4.7404,
3.44689,
3.53531
],
[
-1.30784,
6.23329,
1.41466
],
[
1.14168,
5.97885,
5.8463
],
[
-0.260583,
3.2952,
3.87354
],
[
3.26671,
4.21204,
4.89628
],
[
5.67531,
1.78962,
2.... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
8,
8
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4904273720673825462161113 | 49042737206738254621611135092513915242681736675712450646779975753966792887548705664458068140624018806968596675397328024371251276404167944234438113326072 | 2025-04-16T17:11:15 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,124.658849 | [
[
-0.95458488,
1.92562406,
-0.68653237
],
[
-0.50064437,
0.33410341,
-0.4905209
],
[
-2.24423066,
-0.78500463,
-1.03809126
],
[
-1.40495465,
4.67884335,
1.13441613
],
[
1.16792045,
-6.33837253,
-0.25239938
],
[
-0.49762872,
-1.3... | [
[
5.284118804720035,
-4.177189731563051,
3.10537630608671
],
[
-4.177189731563051,
13.325864180659519,
-2.2308918560098028
],
[
3.10537630608671,
-2.2308918560098028,
19.878077157966352
]
] | false | null | null | null | null | null | 6.757823 | 3.007015 | null | CO_5678812995416900010404119 | 567881299541690001040411983974025009612505930167733040266080563284285626086382569766647381578594709192454538164530069014745497037547711998994355781134531 | 9143421152410765711915519269898838285186139300230733286867476793553767707233398621170728898415925149559631680406567771264924301766972038400525376395363160 | [
[
5.06624,
0,
0
],
[
0,
11.68818,
0
],
[
-2.2389998568229936,
0,
4.819987341347134
]
] | [
[
-0.43698,
5.72926,
3.91859
],
[
2.95147,
1.19864,
2.77939
],
[
0.215592,
10.3442,
1.64366
],
[
0.679402,
8.41961,
4.26144
],
[
2.34988,
3.06461,
1.33624
],
[
-1.24396,
2.64961,
3.66433
],
[
4.17633,
8.89385,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4904193562062561180484468 | 4904193562062561180484468773021826986069733972115385535424796656316457033611916971812625093173577793096099363710268465650301765695092160121735806425041503 | 2025-04-16T21:22:14 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,123.584581 | [
[
0.3996586,
-0.04585333,
0.40099557
],
[
0.71538118,
-0.01861222,
-0.4838728
],
[
1.09429482,
0.51298258,
-0.34737905
],
[
-2.86538756,
0.48876149,
1.19672041
],
[
-0.86152043,
-0.25820879,
0.345298
],
[
-2.4076922,
0.49076156,... | [
[
1.5913811974559984,
-4.895298127976786,
2.9981339653875834
],
[
-4.895298127976786,
4.082227772581413,
-3.238427992353873
],
[
2.9981339653875834,
-3.238427992353873,
5.873602111977909
]
] | false | null | null | null | null | null | 7.930321 | 2.695361 | null | CO_7820428370870355563871751 | 7820428370870355563871751159737083302892581638003217485628673449992784013370853757156955466240484725987933374199406640981090331874249762569695415110269925 | 2205252819977823355531921997861901020107515153980068305872942828249121587095476647050234855243134472950843622815714584872218581487871687549440641974947094 | [
[
4.93356,
0,
0
],
[
0,
11.38209,
0
],
[
-2.2693579487507,
0,
4.885340457986732
]
] | [
[
-1.41204,
9.55152,
4.169
],
[
3.7335,
1.67696,
0.574533
],
[
0.543569,
3.85764,
3.22632
],
[
2.54187,
7.11715,
1.89112
],
[
1.68845,
10.5596,
3.48031
],
[
0.957511,
1.28113,
1.23977
],
[
2.4771,
4.92176,
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4904459141887452645648726 | 4904459141887452645648726276756557212165243435115455307965894205477922083593655536216628467445067466146357928414155691443176987652458050015508205173470353 | 2025-04-17T18:37:27 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,123.112987 | [
[
-0.91593682,
-0.01265523,
-0.66153506
],
[
2.34013875,
0.30691193,
-0.40052994
],
[
0.4563229,
0.46690325,
0.7691656
],
[
1.21920883,
-0.98940458,
0.78691856
],
[
0.03212312,
-0.21922185,
-0.56610288
],
[
-0.77836758,
-0.80721... | [
[
-7.983447651957054,
-4.2352954845585336,
11.127590298326176
],
[
-4.2352954845585336,
7.401927847136198,
-4.496738435482828
],
[
11.127590298326176,
-4.496738435482828,
-14.303459508632345
]
] | false | null | null | null | null | null | 8.093475 | 2.396898 | null | CO_1308095423061157907741491 | 13080954230611579077414918126304910540028641870247837947761244864337165249875355377296887498133576671809788766005268414864333842780584112363461209848271973 | 11463413295212179265905904899080278757090937277564808410688627670130127552931299266704156733921550342783950125853593031613594472878796699429834289135301279 | [
[
5.76361,
0,
0
],
[
0,
13.29706,
0
],
[
-2.65116382652258,
0,
5.7072697189933255
]
] | [
[
-1.50347,
12.0194,
5.34861
],
[
4.35595,
1.41418,
0.862166
],
[
0.30737,
5.15627,
3.1728
],
[
2.77455,
7.6499,
2.40089
],
[
2.53346,
11.8971,
3.84719
],
[
0.432629,
2.00983,
2.10202
],
[
1.84412,
4.89288,
4... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4906708531671907088590062 | 4906708531671907088590062378067833361384676092139779074891404848797910930575155469326415621699015969820900104477448480575998843577475341696758797657581350 | 2025-04-16T16:09:21 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,592.850341 | [
[
2.17034792,
-2.60662264,
-1.31451863
],
[
-0.50983401,
-1.15509758,
1.42139326
],
[
-3.02060486,
1.08679697,
-1.21836654
],
[
0.56567453,
-1.20088457,
1.48681089
],
[
-0.58753354,
-0.6666585,
0.72979916
],
[
2.78827218,
1.0642... | [
[
5.010654541382561,
-1.212242623510994,
3.922292141192137
],
[
-1.212242623510994,
7.496401369890152,
-0.860182395732973
],
[
3.922292141192137,
-0.860182395732973,
-5.0094913467973905
]
] | false | null | null | null | null | null | 6.100374 | 3.061163 | null | CO_1180870375249348316310841 | 1180870375249348316310841361265399546400243761329877138206974122852665264553469656343589289600551532509344408901837513092490585391220407273373034847698437 | 810548011825070178762623806749329688582593377125907530771216383307522269386034253262133268736026088948849063825211547993357073255842662251066801825011856 | [
[
6.9332,
0,
0
],
[
-4.075232711194174,
5.609076625400386,
0
],
[
0.42801005901454003,
0.3109675102881475,
5.4294855775595865
]
] | [
[
-2.46902,
2.94545,
0.145118
],
[
1.45577,
2.57058,
2.09157
],
[
0.0853964,
5.66577,
3.65571
],
[
6.58657,
1.68507,
5.2577
],
[
2.30115,
4.59679,
1.6963
],
[
1.83798,
-0.0518781,
3.46761
],
[
5.69118,
2.42554,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4906145088802640691284213 | 4906145088802640691284213699139073165243852971211286883395845312460458060400650049218538125533107961418214949817558449749665644952059266994781843742796156 | 2025-04-16T20:49:43 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,125.491197 | [
[
0.13345367,
0.31582569,
0.24966655
],
[
4.00309933,
-0.80296096,
-0.61239818
],
[
0.73527304,
-0.621775,
0.38433404
],
[
-0.35296246,
-1.15868221,
-0.19444232
],
[
-0.54833449,
-0.14145572,
-0.08273659
],
[
-0.01094236,
0.9843... | [
[
-4.748211656819529,
1.7932376707605207,
0.6034860328143474
],
[
1.7932376707605207,
8.162225700206656,
3.464133198582528
],
[
0.6034860328143474,
3.464133198582528,
-3.087596981345297
]
] | false | null | null | null | null | null | 4.758127 | 1.556755 | null | CO_1258868917192974300542434 | 12588689171929743005424344834581126592750224166989733958321878006053531972791351407354641964396673156627938763865998032849289560839222624173518201361324174 | 6051042789552618886337149982990811159106110678683481274745063696463520876077119084007336795873583369540091127485658019026495842222883612284911984218478751 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.63182,
9.44431,
4.22017
],
[
4.63757,
1.73973,
0.436818
],
[
0.186254,
4.2862,
3.09408
],
[
2.03196,
7.90307,
2.14465
],
[
1.51061,
10.605,
3.71396
],
[
1.83644,
1.19078,
1.00787
],
[
2.21787,
4.90253,
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4906537992738491064268226 | 4906537992738491064268226526171687644574638177594268494516549939348077465511533605230255754089497713908146563108085606724312141257981018059452072980326637 | 2025-04-16T19:02:01 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,062.143727 | [
[
0.43122841,
2.05611634,
-0.44941615
],
[
-1.21653566,
0.26970831,
-0.7598114
],
[
-0.70718887,
-1.50031947,
-1.00682586
],
[
0.38000816,
-0.05067595,
-0.86723034
],
[
-0.15863018,
-1.35127103,
0.49809229
],
[
0.78402015,
-0.74... | [
[
1.7673678335279954,
-2.222912546203776,
2.134754966131896
],
[
-2.222912546203776,
-3.820672861550001,
-0.8903915587259886
],
[
2.134754966131896,
-0.8903915587259886,
-12.410670804988715
]
] | false | null | null | null | null | null | 6.493654 | 2.128136 | null | CO_1110134902762970006282893 | 11101349027629700062828938486130627031909877408956263643280618845452369130047574677055676987253462266015880365796983640336587075899477477321218619763652931 | 11439486408000784291533979311364131697279530021650225749212242177657931004957259686159756787340787875542706806191462894014931103356852321890086567310396917 | [
[
5.60252,
0,
0
],
[
0,
7.5264,
0
],
[
-2.120592048779931,
0,
4.950097817483139
]
] | [
[
2.71339,
5.02599,
3.29644
],
[
4.52084,
2.15909,
1.00277
],
[
4.01259,
0.40341,
3.63928
],
[
-0.512393,
3.87729,
1.32212
],
[
0.713704,
1.1788,
1.85017
],
[
-1.11345,
6.55584,
4.3931
],
[
2.27673,
6.14909,
... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4906176486209125944884797 | 4906176486209125944884797502428093264609764700210443343414401260650189775761433724165650451264895281893284384054886120367599432599921313282653963768505360 | 2025-04-16T18:29:46 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,124.501077 | [
[
0.56976593,
-0.63270347,
-0.47393985
],
[
1.35809808,
-1.09539089,
-0.65684126
],
[
-1.56125413,
0.50293085,
-0.15396311
],
[
-1.17858307,
-0.41728711,
0.81260311
],
[
0.95405189,
-1.25633455,
1.88209913
],
[
0.67640042,
-0.26... | [
[
3.601950501833232,
1.858332752971231,
-6.331211641265328
],
[
1.858332752971231,
2.083486105334741,
4.66608310574122
],
[
-6.331211641265328,
4.66608310574122,
8.545513102163225
]
] | false | null | null | null | null | null | 8.164674 | 2.835263 | null | CO_1302208124073202739693961 | 13022081240732027396939613882211930919451408915856769537873395276162567771389461172761747400104514963927786064988075386032406360027394426214977665781854388 | 9232848727118119098260809652070863708455071298207685911520070348720681694217356851568691622521839480368229070615257800803097966932518315336200095201908599 | [
[
4.9669,
0,
0
],
[
0.35993588827627326,
11.453345675230919,
0
],
[
-2.4800932071843267,
0.24836785232098105,
4.816374643194985
]
] | [
[
-1.09905,
10.1339,
4.31787
],
[
4.06856,
1.94925,
0.542338
],
[
0.331631,
4.08797,
3.07616
],
[
2.30542,
7.70449,
1.64806
],
[
1.83875,
10.7849,
3.59661
],
[
0.978288,
0.849979,
1.10323
],
[
2.32763,
4.96705,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4908114844574517311682092 | 4908114844574517311682092138716008298676379818124818538445539950669638570079720271487227991878193202752723398370840090401755349503269229829543444444591095 | 2025-04-16T16:02:31 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,593.600266 | [
[
1.65441346,
-1.40095813,
-1.98880252
],
[
0.13411625,
0.67918235,
-1.18680701
],
[
-0.34763745,
-0.06353661,
-0.83767986
],
[
1.27336194,
-1.47356174,
0.47090081
],
[
0.07179783,
-1.35934275,
-1.27903765
],
[
2.61133496,
0.214... | [
[
3.911757845827603,
2.546421094591245,
0.5430062693133144
],
[
2.546421094591245,
-0.15703099370714257,
-1.6367383134520668
],
[
0.5430062693133144,
-1.6367383134520668,
0.9352790362583239
]
] | false | null | null | null | null | null | 7.94055 | 2.842327 | null | CO_1136383504365568427107099 | 1136383504365568427107099786898140894204025319516029828208044876660517984150071022114078932925393746250376470110207479916477563264367816379669351573636938 | 5783229625633507989844243172714278142333773995490678004697791784836025106430255685369639623069323870913953793234124649104766232607055327049501439488153759 | [
[
6.9332,
0,
0
],
[
-3.7149943349483783,
5.853894373090572,
0
],
[
0.17135197292300602,
0.10874326868920192,
5.451423707884957
]
] | [
[
-2.22178,
3.11772,
0.244461
],
[
1.65922,
2.48201,
1.92295
],
[
0.217966,
6.06057,
3.81672
],
[
6.32287,
1.52393,
5.39489
],
[
2.19921,
4.67112,
1.77411
],
[
1.68363,
-0.0772589,
3.51822
],
[
5.68437,
2.46333,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4908905511146716174301701 | 490890551114671617430170188475111093767797891352676493651808691360080519694963850522775780108405797884608994968098316304279925052662151761753513548452265 | 2025-04-16T21:44:51 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,125.255847 | [
[
-1.60555142,
0.71276843,
-0.40279534
],
[
1.2529029,
0.35586189,
-0.49588628
],
[
0.82041516,
0.14160047,
-1.16865476
],
[
1.47202627,
0.68618758,
-0.20872403
],
[
-2.22398398,
0.86915584,
-2.24533752
],
[
-1.10758563,
-0.1945... | [
[
-1.8068167427724993,
6.600615966352469,
1.2800196879716152
],
[
6.600615966352469,
9.493142008030686,
-1.3755556292623494
],
[
1.2800196879716152,
-1.3755556292623494,
-5.072580656781463
]
] | false | null | null | null | null | null | 9.49034 | 2.483598 | null | CO_9858528745080740364668635 | 9858528745080740364668635803902189567588786366716762035463179122437518015763564168390827434128628518511371040027430208283086855998103249945183800308216270 | 4084976089641038644393066662656796229043434646312227253653839129573621473449416192395154473535303278720502772409134268798284509712520112027249264915182810 | [
[
5.04836,
0,
0
],
[
0,
11.64693,
0
],
[
-2.32216232346925,
0,
4.999014613407316
]
] | [
[
-1.50798,
9.92812,
4.45375
],
[
4.02859,
1.48502,
0.655821
],
[
0.536858,
4.00091,
3.04698
],
[
2.34131,
7.45677,
1.6799
],
[
1.49526,
10.6537,
3.78291
],
[
1.06616,
1.3637,
1.49029
],
[
2.44999,
4.88435,
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4908587212951069790057989 | 490858721295106979005798948246565235370431931106318539779668373525442036972738597021786038102358715034031470954901490532593160727842363917261734204692762 | 2025-04-16T17:52:39 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,124.597548 | [
[
-3.16650627,
2.17572616,
1.06671793
],
[
1.60439828,
0.13289034,
0.18531901
],
[
0.12535238,
-0.09495242,
-0.46823071
],
[
-2.93471172,
-0.39028152,
0.78365402
],
[
-2.05849101,
1.06087613,
-1.39045491
],
[
-1.02267492,
1.7983... | [
[
-8.631089032122576,
-1.1588072254622752,
3.110140987514229
],
[
-1.1588072254622752,
9.794309277932715,
-1.3981486819757647
],
[
3.110140987514229,
-1.3981486819757647,
-2.2176725195170737
]
] | false | null | null | null | null | null | 9.734787 | 2.675303 | null | CO_8553291730112202676189878 | 8553291730112202676189878042730467897197792913119875815811158808220319321967010127106489304108976430192533162200745483516513462122135369954521267407441374 | 3770566417061189862063280588666934226833828587597004516888624209158554893421306527135786606342493255997369814072403516306147734178398614030934450051669627 | [
[
4.98339,
0,
0
],
[
0,
11.49704,
0
],
[
-2.2922760753239335,
0,
4.9346772543396895
]
] | [
[
-1.02591,
9.41044,
4.37124
],
[
3.86415,
1.79442,
0.492633
],
[
0.136767,
4.03096,
2.96577
],
[
2.43188,
7.46282,
1.88606
],
[
2.01129,
10.3121,
3.66965
],
[
0.85462,
0.908751,
1.25183
],
[
2.12574,
4.86561,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4909260700170176527218463 | 4909260700170176527218463230455394061437442250744374989672853629180401322422269849068836525609899730129523533090527659391698396213300566849772805744179649 | 2025-04-16T17:11:09 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,121.727105 | [
[
-0.89807844,
1.83722385,
0.95855904
],
[
2.08220173,
0.61653046,
0.95214336
],
[
0.03668349,
0.55186359,
1.25919362
],
[
-0.96741778,
3.4785095,
0.38616261
],
[
0.05241041,
1.54277663,
1.38810801
],
[
0.37102087,
4.43983479,
... | [
[
6.183710191016053,
-2.112396845243326,
-8.312658838140294
],
[
-2.112396845243326,
18.92924251471734,
-5.5957987865446475
],
[
-8.312658838140294,
-5.5957987865446475,
16.94453099826963
]
] | false | null | null | null | null | null | 6.531609 | 2.657286 | null | CO_3564647335077221106618298 | 3564647335077221106618298078172479212103292019882794314746353857739264085163196265171607932168830118950811388915243590404862637618020327402618078001722137 | 5904474531859575311085210788889604257119127384699066026941407759094495468002736055359981081769975259973619790877176620350177745572198638184227172125430812 | [
[
4.70097,
0,
0
],
[
0,
10.75458,
0
],
[
-2.348120957009393,
0,
4.630802762303021
]
] | [
[
-0.320729,
5.29169,
3.38283
],
[
2.0154,
1.14879,
2.74969
],
[
0.251957,
9.42692,
1.69338
],
[
0.743475,
8.05797,
3.7733
],
[
1.7126,
2.58934,
0.987008
],
[
-1.6488,
2.49537,
3.01772
],
[
3.99442,
7.99716,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4909763639990599490881280 | 4909763639990599490881280724424816664769792749302558944186446832127576150022361950533206044168013136393906990636448343600833460763193493046145971844817595 | 2025-04-16T16:49:41 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,593.664834 | [
[
-1.64656825,
2.91866444,
1.09502502
],
[
0.19353292,
-0.54694892,
-2.35086797
],
[
-0.57617723,
1.19198007,
-1.29275989
],
[
0.94830625,
-1.83757197,
0.2796446
],
[
0.0091935,
0.05546334,
-1.38886725
],
[
1.73903389,
0.2321123... | [
[
4.354244501386726,
-3.609427174920152,
0.1142841400398447
],
[
-3.609427174920152,
16.769743196027324,
3.0470140916698827
],
[
0.1142841400398447,
3.0470140916698827,
2.6488023590515724
]
] | false | null | null | null | null | null | 7.133015 | 2.35905 | null | CO_3081619355773526731046549 | 3081619355773526731046549421027817072481357569764451887734177472457020996761737954446645396765765520131916050736316666040224564615475133917629848998124223 | 5064517114257339872606098475089987625065808244201008363748670363855847782958520981368526693153756435899255371945337708754097998906838379081206632089392028 | [
[
6.69393,
0,
0
],
[
-3.3469649999999986,
5.797113431154767,
0
],
[
0,
0,
5.26694
]
] | [
[
4.98676,
3.28132,
0.0888834
],
[
1.35738,
2.82604,
2.10834
],
[
0.295215,
5.49291,
3.69677
],
[
5.93468,
1.38583,
5.125
],
[
2.68864,
4.51514,
1.7598
],
[
1.43263,
0.0703238,
3.38983
],
[
5.35529,
2.39327,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4912369660213691091176653 | 4912369660213691091176653992820524740405342323168989392575406289885271253295319886894418041841133145434970341481623713197067000086649971004096047360285395 | 2025-04-16T21:43:16 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,125.921023 | [
[
0.27967828,
-1.17081885,
2.74643645
],
[
0.78582121,
0.64525329,
-0.25437681
],
[
0.80919666,
0.81555988,
1.66481949
],
[
-2.17409222,
-0.48000586,
-1.49585578
],
[
1.2316702,
-0.39819204,
0.33257283
],
[
0.58141432,
0.9611571... | [
[
0.32393567177373245,
1.3083338262804811,
14.374788516086486
],
[
1.3083338262804811,
6.897941137902669,
-3.3512461591362017
],
[
14.374788516086486,
-3.3512461591362017,
-5.037314160983226
]
] | false | null | null | null | null | null | 5.160144 | 2.023412 | null | CO_7964032173709182530822079 | 7964032173709182530822079433723682008368250211215426666210705183223339537079059600157622053170160053630276989630000965013650371867212841756025290707894798 | 6176893133173160145344590489202865308777894262883736458683157233455164215977676654943733577298166936291855804157509169061596277799573736511465910934832794 | [
[
11.51612,
0,
0
],
[
0,
6.0537,
0
],
[
-3.2278739188609498,
0,
4.470621838272306
]
] | [
[
5.53276,
5.154,
3.70353
],
[
2.69758,
1.07569,
0.736279
],
[
8.49415,
2.01672,
0.677606
],
[
0.0262275,
4.18559,
3.76591
],
[
10.4517,
4.53733,
0.571042
],
[
-2.26115,
1.29783,
3.87429
],
[
3.5045,
1.45231,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4912032066244466873874219 | 4912032066244466873874219038917070320590945481020186292977030251154413411562732570714742162684142190420172542836479604709774310726929897105903344752754993 | 2025-04-16T22:04:30 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,593.624593 | [
[
-0.90915656,
0.20068368,
-0.72021126
],
[
-1.96773001,
0.69340236,
-0.22007906
],
[
-0.38138962,
0.86524724,
1.3723222
],
[
-2.31791362,
1.48041141,
-1.03029413
],
[
0.71978574,
0.77298729,
-1.00925453
],
[
-1.14330933,
0.5135... | [
[
3.5528731869760652,
-6.146878809239082,
1.4349651316377041
],
[
-6.146878809239082,
9.028191454576167,
-0.2511973972232305
],
[
1.4349651316377041,
-0.2511973972232305,
8.21199616156725
]
] | false | null | null | null | null | null | 6.906578 | 2.488125 | null | CO_1004364749878444588306754 | 10043647498784445883067542727804245120367066927692691198604444766985693590385586694761253827810703950281813398284255495175335076101708518849813361714399771 | 4508479700634164835842646111462336399033582225431821906244399834634054501810917912228100041906505721704075758011338452834281127291142470567372399944544954 | [
[
6.79454,
0,
0
],
[
-3.3972699999999985,
5.88424424702952,
0
],
[
0,
0,
5.3461
]
] | [
[
1.57003,
1.12322,
1.33089
],
[
4.50835,
2.79526,
3.04334
],
[
-0.483856,
4.42714,
1.10091
],
[
0.817045,
3.67795,
4.84413
],
[
-0.668335,
3.33815,
3.15102
],
[
3.78763,
4.02998,
4.76531
],
[
5.73632,
1.40426,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
8,
8
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4912966755743718088144630 | 4912966755743718088144630639218174638604165703983177847947449175664680657886736704918803762833191382435466999478608791497899592448356044692211236102444318 | 2025-04-16T18:26:34 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,125.300127 | [
[
0.88686791,
-2.42280901,
0.21123086
],
[
0.12982687,
0.15889064,
0.43997505
],
[
0.99902513,
0.86521356,
1.61495652
],
[
1.29327977,
-1.65855499,
0.2044344
],
[
-0.8945352,
2.26092844,
-0.02763063
],
[
-0.06982476,
-1.79218761... | [
[
-1.6540407060624138,
0.9169417955788683,
5.987226563230583
],
[
0.9169417955788683,
-0.22685895362738603,
-1.265836992663795
],
[
5.987226563230583,
-1.265836992663795,
0.35120746275043796
]
] | false | null | null | null | null | null | 5.956455 | 2.486124 | null | CO_8679309103275748015920264 | 8679309103275748015920264890800940392972334976735560383750784807050886960764884926924815920784417144366488399037088224409532346700944653004150339979554335 | 2131184047514476738547210236770017022463071754210474460600324996914961112961708699814699194650430142022609477087289603131873598635201595386434080423141152 | [
[
4.9669,
0,
0
],
[
0,
11.22982,
0
],
[
-2.3303858865337634,
0,
5.016717816804554
]
] | [
[
-0.664522,
5.57566,
3.82948
],
[
2.59728,
0.947977,
3.14999
],
[
0.219967,
9.79215,
1.58734
],
[
0.195066,
8.4016,
3.82974
],
[
2.22808,
2.83564,
1.26077
],
[
-1.75908,
2.66834,
3.35213
],
[
4.27006,
8.36367,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4913313022466048681349790 | 4913313022466048681349790594363067345267761728622329544127655450983488916658825434935167317867803450002830812131816856725412336392664779831380410391630195 | 2025-04-16T17:25:54 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,124.576584 | [
[
0.09517328,
0.37317982,
0.49159845
],
[
0.59417291,
-0.67499788,
-0.24153209
],
[
-1.32569857,
-0.15539702,
-0.84716081
],
[
-0.1606521,
-2.41527027,
-1.11618649
],
[
0.03395837,
1.63386905,
-0.64203041
],
[
-0.80376854,
1.106... | [
[
5.064658892448685,
3.323646944876499,
-3.160958874185862
],
[
3.323646944876499,
13.05997206807766,
3.191590519294978
],
[
-3.160958874185862,
3.191590519294978,
5.05739805805245
]
] | false | null | null | null | null | null | 4.465727 | 2.053267 | null | CO_1391693400159423626101387 | 1391693400159423626101387836705088347392969926934166988565359754273933798970922584420346770834334986296307668196513566464674926181167981032205504272740717 | 1154832933866583609362891468357761729501239186412729072245386634706727714535964273396189255475533041609303329406767754604928038777406759707366526157768325 | [
[
4.78646,
0,
0
],
[
0,
10.95017,
0
],
[
-2.3908267282604636,
0,
4.715024149146573
]
] | [
[
-0.80458,
5.71403,
3.31708
],
[
2.06001,
1.42856,
2.83447
],
[
0.206784,
9.93503,
1.76231
],
[
0.504236,
8.37381,
3.7946
],
[
1.98261,
2.55253,
1.29922
],
[
-1.5468,
2.66436,
3.05155
],
[
4.38484,
8.38704,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4913715690821895174729998 | 4913715690821895174729998972075975887672602319095073436702862787016260679820680092619270063193063296234458184804059022925764140009019121037859027217014691 | 2025-04-16T21:51:46 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,059.721644 | [
[
0.21351194,
-2.55877516,
0.31969083
],
[
0.90561589,
1.24014662,
1.51198817
],
[
-1.17199076,
1.18903873,
-0.21716137
],
[
-0.09878053,
-2.12106371,
-1.15507393
],
[
-0.52426356,
-1.67804705,
1.30319344
],
[
0.69221759,
0.6336... | [
[
-5.327860845718033,
1.3945762579718632,
7.723983872071733
],
[
1.3945762579718632,
-1.3283430847700333,
-5.86692528316626
],
[
7.723983872071733,
-5.86692528316626,
-12.79979069754947
]
] | false | null | null | null | null | null | 6.473738 | 2.896882 | null | CO_4444265278805814105991848 | 4444265278805814105991848600792120329905808648174313091527172988518326716254245951482667466984409355329468286126701213584385372065143568465687781863957517 | 10910653371933849122399469983587771781219520771483615925134147598743491038966176603070605177092561852290755390649706180117725497788743125958872306704850210 | [
[
5.60252,
0,
0
],
[
0,
7.5264,
0
],
[
-2.544710458535917,
0,
5.940117380979768
]
] | [
[
2.22833,
4.91538,
3.99617
],
[
4.85522,
2.42477,
1.08713
],
[
3.03398,
0.132109,
4.46897
],
[
-0.0340032,
4.09835,
1.94394
],
[
1.32548,
1.46891,
2.3492
],
[
-2.0795,
6.17253,
5.11533
],
[
1.27866,
6.13176,
... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4913670745638127711969827 | 4913670745638127711969827349476716118759061076268574312353250577951418880198259131235934133678365260784884917924361908255881515154040372429128620424107436 | 2025-04-17T17:35:57 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,124.895036 | [
[
0.8670609,
-2.30245614,
0.13028556
],
[
0.28785336,
0.333302,
0.55013632
],
[
0.93848334,
0.72130578,
1.54444656
],
[
1.35503795,
-1.6761344,
0.25349441
],
[
-0.83628144,
2.41664119,
0.1084286
],
[
-0.21858345,
-1.98292497,
... | [
[
-0.9878232733509162,
0.29622457515603684,
4.571895819040487
],
[
0.29622457515603684,
1.9499411083618456,
-0.4996647585896456
],
[
4.571895819040487,
-0.4996647585896456,
13.900521799470885
]
] | false | null | null | null | null | null | 7.133036 | 2.536231 | null | CO_4814497975397615729142521 | 4814497975397615729142521355182364628953606932670156806819702357035678594914940344381847359094394184333555669384476686337552724538372190193686212104567825 | 2419394819841342384277829783540558652337101024080539588853287901953770617200272175064742325202712922480255742532148648965403839528801500349100257725064262 | [
[
4.99072,
0,
0
],
[
0,
11.139,
0
],
[
-2.432053648807404,
0,
4.796329048274585
]
] | [
[
-0.70968,
5.53754,
3.7162
],
[
2.49391,
1.05271,
2.89482
],
[
0.190437,
9.70347,
1.61069
],
[
0.152224,
8.35669,
3.71288
],
[
2.18669,
2.78648,
1.0966
],
[
-1.78293,
2.73168,
3.18774
],
[
4.28466,
8.26789,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4915338543749106151972938 | 4915338543749106151972938815555045485419418593448665168785691775480028149270280413445681667146882105631480035511735976114340841164567461487367569879976797 | 2025-04-16T16:25:12 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,593.440587 | [
[
0.59851293,
-0.8732786,
-1.95406227
],
[
2.92449004,
1.32249574,
-2.28047603
],
[
-3.38057332,
0.13202954,
-0.32260903
],
[
-0.02235652,
0.59442205,
-1.38125524
],
[
0.38650303,
-1.02052496,
-0.25145733
],
[
3.38575795,
-0.432... | [
[
-16.883643635856,
3.0509500181921196,
1.1142779565765266
],
[
3.0509500181921196,
-3.5085925209209385,
-0.46755086544013214
],
[
1.1142779565765266,
-0.46755086544013214,
-8.683441371127858
]
] | false | null | null | null | null | null | 4.551902 | 2.50042 | null | CO_3869982326221514000289263 | 3869982326221514000289263612878445040552284057537091096721921510760143118424001105759710548236643297143150536948865983782144704982842451992982667193385758 | 5687122622848755919537370067388024533518689124328046547779595071660376532581722206250028683108517372811341213477558456408801223759451046847715065088293887 | [
[
6.91001,
0,
0
],
[
-3.4550049999999985,
5.984244200404509,
0
],
[
0,
0,
5.43695
]
] | [
[
5.01883,
3.26309,
0.243066
],
[
1.33173,
2.65201,
1.80871
],
[
0.425493,
6.05802,
3.74977
],
[
6.08218,
1.32821,
5.42812
],
[
2.68815,
4.48222,
1.70115
],
[
1.48544,
0.201364,
3.56448
],
[
5.50023,
2.34238,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4915575184220148965960951 | 4915575184220148965960951037738721180814140483300500862495590052483237737752523850815610287642202146979881087939823191683179407648959984938276043518106969 | 2025-04-16T21:23:51 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,591.681952 | [
[
-0.54251685,
-1.69012815,
-0.31146124
],
[
-3.91743966,
2.17881225,
-1.80219795
],
[
0.13193672,
1.50161762,
0.89130461
],
[
0.98444723,
-0.35076905,
-0.37837937
],
[
-1.16624023,
-0.55255213,
-0.78524322
],
[
-1.80220155,
0.8... | [
[
-11.134814183429857,
-0.61652125199928,
2.7283817727985995
],
[
-0.61652125199928,
-18.414443912951715,
-2.5965453086433965
],
[
2.7283817727985995,
-2.5965453086433965,
-13.25658308149345
]
] | false | null | null | null | null | null | 6.83529 | 2.597145 | null | CO_1656576205218852520843653 | 1656576205218852520843653921990405078653488894406494180258381224049337620547961988080584617670608588702576417551194073804409694112954955482232665594238467 | 6785944865633954525718113445068852347797448787343538727771413517568537421980013839130561472604484219019052537058809308505914890097795684205368923076343470 | [
[
6.9332,
0,
0
],
[
-3.8132599999999983,
6.604760062470097,
0
],
[
0,
0,
6.54624
]
] | [
[
1.40517,
1.85761,
1.77438
],
[
4.89366,
2.97538,
3.94739
],
[
-0.895801,
5.89118,
1.40083
],
[
0.651546,
4.69332,
6.28963
],
[
-0.211237,
3.02691,
3.89362
],
[
3.7648,
4.34787,
5.99767
],
[
6.17869,
0.92558,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
8,
8
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4914173178910009347580809 | 4914173178910009347580809915702301482788269438352554962291963076663835959154939214377557745793644908732255745928020181366128350166471155055328596922429428 | 2025-04-16T20:20:45 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,593.713734 | [
[
0.33780554,
-0.61900309,
-1.61262582
],
[
2.49883141,
1.8458427,
-2.05494494
],
[
-0.54270249,
-1.03778941,
-0.76230898
],
[
-1.56997326,
1.68774705,
-1.85872779
],
[
0.26848909,
-0.11351373,
0.23663337
],
[
1.83895908,
-0.710... | [
[
-9.543704745232613,
-0.28841083663467587,
1.8952712121707276
],
[
-0.28841083663467587,
-0.17411615755623636,
0.8893988025341311
],
[
1.8952712121707276,
0.8893988025341311,
-5.706018241825874
]
] | false | null | null | null | null | null | 6.035255 | 2.457714 | null | CO_1282979033796519632704687 | 12829790337965196327046871036940561862977656111563642766225334773119037010219669420410566398656032203116557090931218557276363934344542041700694388630606204 | 3077507624094555959071490788069255303301463203535490741470514747759397121567837925808687206527563566012082915838859497631419384986385816352988082822063091 | [
[
6.81567,
0,
0
],
[
-3.4078349999999986,
5.9025433638114855,
0
],
[
0,
0,
5.36272
]
] | [
[
4.91383,
3.19227,
0.299292
],
[
1.38411,
2.60726,
1.87107
],
[
0.29204,
6.24773,
3.76691
],
[
6.10254,
1.28784,
5.39889
],
[
2.68757,
4.45142,
1.71729
],
[
1.47194,
0.175565,
3.48032
],
[
5.3888,
2.31647,
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4917627441455830622557111 | 4917627441455830622557111171108156435119665649463704100431689809998724118887512911605901048916553552582846644683179705079746391046107116234425659507941885 | 2025-04-16T18:35:23 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,593.695883 | [
[
0.14851083,
-0.18657474,
-1.4456668
],
[
0.54802699,
0.02668806,
0.20630797
],
[
1.40761806,
0.03787185,
1.1085534
],
[
-0.81562879,
0.96990661,
-1.1468811
],
[
1.36674033,
0.71924889,
0.83876564
],
[
2.44494853,
-0.5897794,
... | [
[
4.344460685006249,
-3.9155464800033903,
6.746730844089017
],
[
-3.9155464800033903,
7.92458924447607,
2.2863737231260473
],
[
6.746730844089017,
2.2863737231260473,
-0.464364879530797
]
] | false | null | null | null | null | null | 6.310572 | 2.267067 | null | CO_8408557430665467831206915 | 8408557430665467831206915797887234500929171419527352462625761375768220492481863575936577933336241269562904025012325888685271114383000878193619559894397586 | 6768110542270706858268844823139574307838400772059665156058220400265580412202575292438310527182399380404177585085149925378714330384408233775617483173821206 | [
[
6.9332,
0,
0
],
[
-4.075232711194174,
5.609076625400386,
0
],
[
0,
0,
5.4552
]
] | [
[
-2.46324,
2.91864,
0.259826
],
[
1.26613,
2.3374,
1.73911
],
[
-0.287142,
5.75984,
3.91475
],
[
5.99287,
1.30744,
5.45335
],
[
2.01627,
4.42839,
1.64968
],
[
1.54906,
0.148264,
3.58517
],
[
5.24608,
2.24253,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4917188540229550755829138 | 4917188540229550755829138627983740735946750879967520797412895257575548736018690487822473979865539385931349676820010159918161189058207825467505331216975130 | 2025-04-16T21:13:40 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,593.313973 | [
[
0.68951768,
-2.56777686,
0.01808155
],
[
0.92032775,
-0.55983993,
-0.15086005
],
[
-0.76839709,
1.57615625,
-0.38118136
],
[
1.3103429,
0.76364852,
0.28951301
],
[
-0.72027554,
-0.80529012,
-0.00990158
],
[
-2.20965728,
-0.839... | [
[
-5.637875184899716,
8.072949599094159,
-2.701251367977655
],
[
8.072949599094159,
-1.4992248798661716,
-3.1481336212730264
],
[
-2.701251367977655,
-3.1481336212730264,
-10.557701700669492
]
] | false | null | null | null | null | null | 6.508996 | 2.659398 | null | CO_1277148584431289330632844 | 12771485844312893306328446016395913698596604553528354921628867283682370608812950698383417197240723992803371638459032474604903645565138231575640741143348584 | 6865024377060401436711846090684314277770066338131914919411522761820721492806708859001898839501233949888923074187067748569699573692558537710394094216486051 | [
[
7.07186,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.5643
]
] | [
[
1.38904,
1.32539,
1.06705
],
[
5.05835,
3.1876,
3.17239
],
[
-0.355632,
4.70808,
1.47257
],
[
0.768498,
3.86474,
5.05027
],
[
-0.196656,
3.30872,
3.24765
],
[
3.85834,
4.45843,
5.03949
],
[
6.15875,
1.56903,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
8,
8
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4916671490488677366221942 | 4916671490488677366221942857482006628399534801435162967133381988233251968156942453517490284215838561863398125952840965961781881131202877461707298003275599 | 2025-04-17T18:48:22 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,592.603448 | [
[
-0.29514758,
-1.79842049,
-1.94159062
],
[
-0.44700779,
-1.14207854,
0.77377507
],
[
0.80705699,
-1.77784085,
-0.87269522
],
[
-0.06231945,
-0.19061857,
0.08572138
],
[
-0.28383884,
-2.0441044,
0.66917124
],
[
-1.37540675,
0.5... | [
[
-3.5322364100949013,
-4.719990624072411,
4.899142091779994
],
[
-4.719990624072411,
-5.6490260983716505,
2.5684215307518707
],
[
4.899142091779994,
2.5684215307518707,
-15.761575985061143
]
] | false | null | null | null | null | null | 5.107263 | 2.243479 | null | CO_1249782159619770959077555 | 12497821596197709590775551809305752251954058603666851331699228488595348045801279784581843627145704736141013939623069308423547469745800717760796856198603504 | 7620256647889398391286663473634963790329514226076118850424498609947229031991593665205604586258687180430104399408159824400295458611974442973849578326995596 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
6.54624
]
] | [
[
1.53753,
1.43716,
1.92514
],
[
5.13934,
3.09975,
3.77706
],
[
-0.499422,
4.87435,
1.61676
],
[
0.873634,
4.38493,
5.93325
],
[
-0.165622,
3.16098,
3.74331
],
[
3.93258,
4.09248,
6.08837
],
[
6.17305,
1.01995,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
8,
8
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_train_FPS_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_4917733134319766553102402 | 4917733134319766553102402374726512653603158850526138369406992313446885870955281022510061453621905607493230466246525511398067220789196705028348241206001390 | 2025-04-16T21:44:51 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,594.029041 | [
[
0.39572018,
-1.09116091,
-1.03123747
],
[
-0.38001819,
-0.37400849,
0.68067128
],
[
-0.08654774,
0.46557168,
-0.1378914
],
[
0.61204105,
-1.04247499,
-0.69620512
],
[
-1.55092626,
-1.10264988,
-1.9174878
],
[
0.70315507,
0.143... | [
[
3.122888635368554,
-4.009276002437556,
1.5861890351066117
],
[
-4.009276002437556,
-7.387614358940512,
-1.0201141378194938
],
[
1.5861890351066117,
-1.0201141378194938,
-8.729515119920242
]
] | false | null | null | null | null | null | 4.176374 | 2.034693 | null | CO_1192207286511656333790106 | 11922072865116563337901067150367880230095287034932219622175405384517647248891054529428098099526104086531519785426171746945582671487408840555141257358217679 | 6153328328447353805148621440098256493084036497989402888251528810493889004367070032755311498741621957394867648455007044000964069579400659796027736158359065 | [
[
6.95622,
0,
0
],
[
-3.4781099999999987,
6.024263234313389,
0
],
[
0,
0,
5.47331
]
] | [
[
5.02629,
3.24011,
0.12174
],
[
1.30982,
2.8428,
1.84799
],
[
0.334969,
5.85414,
3.77431
],
[
6.10172,
1.28941,
5.49675
],
[
2.81883,
4.55661,
1.88643
],
[
1.58039,
0.0862665,
3.71161
],
[
5.6081,
2.30042,
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4919975893616101923497188 | 4919975893616101923497188903933768220507473049425181212130823436517745543676473945728108536825544712636364078470568389200553041786786581494075460906280803 | 2025-04-16T15:44:09 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,061.155807 | [
[
-0.4535042,
2.94207974,
-0.18062649
],
[
1.13424104,
-0.96788572,
1.6579045
],
[
0.35579325,
0.41465559,
-0.68288526
],
[
0.69043762,
2.58783815,
0.39159407
],
[
1.51312589,
0.02076244,
0.59810438
],
[
2.80012265,
-0.9287656,
... | [
[
1.8751692222028498,
1.4834109904703823,
6.863147461476366
],
[
1.4834109904703823,
0.16636549123347377,
-2.1618730043496597
],
[
6.863147461476366,
-2.1618730043496597,
1.5139786731257412
]
] | false | null | null | null | null | null | 17.968161 | 3.682537 | null | CO_8528640465274236222943905 | 8528640465274236222943905237132432349708249995398168300544537333425453007089183017249170309965577541844628841600378498117417070229907846676781436985407479 | 4454374164844001722890919266560728080892746214648180855735457994667227174778765527108298622237867787202617904890718375078846839104245267948824883392559427 | [
[
5.60252,
0,
0
],
[
0,
6.8992,
0
],
[
-2.120592048779931,
0,
4.950097817483139
]
] | [
[
2.71087,
4.41461,
3.56421
],
[
4.61192,
2.67459,
0.709026
],
[
3.29662,
0.495381,
3.51818
],
[
0.0115974,
3.69848,
1.472
],
[
0.542134,
0.925866,
1.4438
],
[
-1.35731,
6.14709,
4.05273
],
[
2.1998,
5.82332,
... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4920901146689310073235875 | 4920901146689310073235875998102385764946934609989878748101383900276491524165676564469250331938807870396420416763120030092192045331069736951522704768130250 | 2025-04-16T20:03:40 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,061.810079 | [
[
0.14468528,
0.58677353,
-0.23045963
],
[
2.6606891,
1.20021403,
1.77660338
],
[
0.81029915,
-3.51874805,
-0.50170443
],
[
-0.05542195,
-1.01400053,
0.64122386
],
[
0.20433182,
1.52432767,
0.11150004
],
[
0.43071085,
0.51867758... | [
[
-2.1519653458961514,
-0.8247969860494082,
3.8090798475428325
],
[
-0.8247969860494082,
-6.909999285478588,
2.3115373092117446
],
[
3.8090798475428325,
2.3115373092117446,
1.2194196819609786
]
] | false | null | null | null | null | null | 3.709862 | 1.90204 | null | CO_7745733722105237547038947 | 774573372210523754703894713092718843604302082863905777072976278027167238085042989306186758682494805215200143619821465848208789818528725454809561204038106 | 3548604827042358832532072772500722972067243042696145248599504941302187208859891711590776122507031535586643287758946121953005414511842873863589327980054930 | [
[
5.0932,
0,
0
],
[
0,
6.272,
0
],
[
-2.120592048779931,
-1.6641183181079664,
4.661992988625021
]
] | [
[
2.17014,
2.7647,
2.85724
],
[
4.1322,
1.2721,
0.770148
],
[
2.37899,
-0.374497,
3.64151
],
[
-0.168803,
2.88448,
1.24294
],
[
1.2192,
0.294778,
0.790627
],
[
-1.63194,
4.24332,
4.07685
],
[
1.40897,
3.20181,
... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4926281299294286655398415 | 4926281299294286655398415218397115819970361851302945891008892592939208755214151412024588169012368322953630113686259801564125586891630199501734558543545402 | 2025-04-16T17:11:15 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,061.95566 | [
[
-0.6377868,
-0.22615895,
-0.49493986
],
[
1.67491287,
1.23236286,
0.8557321
],
[
-0.78428317,
-0.04290916,
-0.85602701
],
[
0.13151506,
2.53859328,
-1.25528502
],
[
-0.27704958,
-0.22869457,
0.80163581
],
[
-0.36470469,
-1.523... | [
[
-2.655529319082205,
1.1237478092166528,
0.7935924451134658
],
[
1.1237478092166528,
4.0970625552773345,
-3.3156658228220346
],
[
0.7935924451134658,
-3.3156658228220346,
-7.930871941604846
]
] | false | null | null | null | null | null | 5.899138 | 2.624843 | null | CO_8108171501061356574675436 | 8108171501061356574675436730993782951625450865134319307703826816210198895191642427693179154003027597964904245771384734674803684370172573431671507144357099 | 13354154032461644797027896879727553230391070859446528157953426280613825280995579937436183720051668856974645793928584686480865401492335829846744201613998113 | [
[
5.0932,
0,
0
],
[
0,
6.272,
0
],
[
-2.544710458535917,
0,
5.940117380979768
]
] | [
[
2.07366,
3.67182,
4.05071
],
[
3.84732,
1.47496,
1.11321
],
[
2.37958,
0.340182,
4.30951
],
[
-0.375856,
3.09063,
1.19534
],
[
0.76137,
0.49752,
1.73859
],
[
-1.65439,
5.65673,
4.95835
],
[
1.28764,
4.5975,
... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4926183066240180876184537 | 4926183066240180876184537869148893660741026677109325282886791807179689194709706830256520418743061332386088255101317777440623108736301314149324397751619391 | 2025-04-16T21:09:01 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,061.301995 | [
[
-2.11380574,
1.03389445,
0.27469676
],
[
2.13629776,
1.83084288,
2.22129152
],
[
1.93207702,
-2.48033849,
-0.17473558
],
[
-0.68981027,
3.16743393,
-1.17815396
],
[
0.09447214,
-2.44716405,
1.71499021
],
[
0.67658605,
0.859350... | [
[
-4.963097533580304,
1.8519363895890442,
-2.989691845915934
],
[
1.8519363895890442,
-1.1049315668297697,
-7.569147104163669
],
[
-2.989691845915934,
-7.569147104163669,
-11.350793685207544
]
] | false | null | null | null | null | null | 4.871617 | 2.374826 | null | CO_2926815102245134214784076 | 2926815102245134214784076453578097741005811550536267891039164040253120977958279606817245843461934372113449659301551492723610424106685920577273143725912403 | 5357607116089678541685026543167351219895993294348523525904732374136150546403093130306235062660218855599096228191567780749810337184096385630146960872040042 | [
[
6.11184,
0,
0
],
[
0,
7.5264,
0
],
[
-2.120592048779931,
0,
4.950097817483139
]
] | [
[
3.84139,
5.06392,
3.46457
],
[
4.98226,
2.00585,
1.00524
],
[
3.67871,
0.56742,
3.24728
],
[
-0.347971,
3.59866,
1.10696
],
[
1.15258,
1.42884,
1.98015
],
[
-1.13799,
6.79071,
3.95086
],
[
2.46685,
6.25938,
... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4926445685183249192967371 | 4926445685183249192967371093314216217268183741124398636985120820999353336856328556359406906352954773879428882131386467064528978813227064980853043882552496 | 2025-04-16T15:41:31 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,061.529466 | [
[
-0.36424189,
2.30406745,
0.57469834
],
[
-2.29970583,
-3.3272481,
-1.1380833
],
[
-1.45159165,
0.4572179,
0.37234884
],
[
1.56451737,
0.35402304,
0.17682409
],
[
-0.02726142,
-1.97650107,
2.07232226
],
[
-1.43396288,
0.0976952... | [
[
-6.987272230795949,
2.0237914033892466,
-0.8502153967406614
],
[
2.0237914033892466,
1.5568698330480635,
-0.6292987731613255
],
[
-0.8502153967406614,
-0.6292987731613255,
-12.1347340948744
]
] | false | null | null | null | null | null | 4.657622 | 2.336931 | null | CO_1125897015074485503144138 | 11258970150744855031441385033249232900591749294401034011811903632981554708077889643808311799574551546442898036218816552376619809658094051244029003901938686 | 7685708476333812561935705429228414481652412745634891080158534395682958675588356952381472748002191527129997188199381891566856353576556927835100719999258475 | [
[
5.0932,
0,
0
],
[
0,
6.272,
0
],
[
-2.544710458535917,
0,
5.940117380979768
]
] | [
[
1.66119,
3.73307,
4.16136
],
[
3.97479,
1.53259,
1.37751
],
[
3.27627,
0.174805,
4.42424
],
[
-0.813241,
3.0488,
1.26952
],
[
0.859671,
0.607371,
1.89896
],
[
-1.3317,
4.89183,
4.89768
],
[
1.39191,
5.09154,
... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4926324120440573550192250 | 4926324120440573550192250356944295229712207414453577819911543941504615032468360002412665584826048475143361070956870794182017574915916247731252115755191956 | 2025-04-16T18:30:32 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,123.545495 | [
[
-1.11363724,
-0.88331439,
0.91182022
],
[
-3.13439421,
0.82479246,
-1.06975981
],
[
1.37131175,
1.4884888,
0.532081
],
[
-0.84434879,
0.78481051,
-0.84837463
],
[
0.9383949,
-0.87179919,
-1.33381888
],
[
-0.42374727,
2.1629212... | [
[
-8.880234308145713,
-3.269790219058368,
-5.06409215253242
],
[
-3.269790219058368,
-5.2378013831933865,
1.4572852224911002
],
[
-5.06409215253242,
1.4572852224911002,
-17.02896552370266
]
] | false | null | null | null | null | null | 9.554456 | 2.930983 | null | CO_6296160650926091762236283 | 6296160650926091762236283813426530290502836622687424335542700141659954940581812965601470285601403503719369186354309181000314441677013159876792772425431713 | 4299985960189912391610259922000494836600867450293222542363524339575402303652963838448635867656519312200973415102651257083186061614605771914780008840094426 | [
[
11.37912,
0,
0
],
[
0,
5.8644,
0
],
[
-3.0644000670328086,
0,
4.244209719850012
]
] | [
[
3.00091,
5.84095,
2.57644
],
[
1.11708,
0.69909,
2.84027
],
[
7.22356,
4.41404,
1.31933
],
[
2.61435,
2.9459,
2.14105
],
[
5.52317,
3.14358,
2.48223
],
[
-0.174441,
5.75215,
1.6538
],
[
8.43156,
0.00885924,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_4926738107872049982750101 | 4926738107872049982750101506910754543799263204428355488674011328585181211955321928657430926869699128904258822655854042944189505009237675653542052625186772 | 2025-04-16T20:04:32 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,111.352624 | [
[
-1.06911035,
-0.47539844,
1.63301724
],
[
-3.06324919,
-2.19332022,
-0.74085157
],
[
0.12142759,
0.97044371,
0.22983794
],
[
1.08735387,
1.65999918,
0.11659443
],
[
-0.03293019,
-0.69541733,
1.60112218
],
[
0.58671773,
-0.5654... | [
[
27.085397126266294,
-12.651442869829596,
-2.7609056416572373
],
[
-12.651442869829596,
36.5125062315156,
8.717167853964781
],
[
-2.7609056416572373,
8.717167853964781,
33.276995549276606
]
] | false | null | null | null | null | null | 8.686729 | 3.206011 | null | CO_7761628830934689689726547 | 7761628830934689689726547813254278406456689849562966965082181418433272076857703578139172288431803701072730385840068643557402794620130221816920905844393847 | 6095117144079096011693431890631238445768790828458665924259101318680843661765457639701262376598054635335816427263428526646125016157611371204903105612040841 | [
[
11.156,
0,
0
],
[
0,
5.8644,
0
],
[
-3.99531763130079,
-0.8356259819054022,
3.445711121580229
]
] | [
[
1.92862,
5.06946,
1.63744
],
[
1.00398,
0.935029,
2.40141
],
[
6.46904,
4.1363,
0.81837
],
[
2.23595,
2.17751,
1.27218
],
[
4.79564,
2.90107,
1.96659
],
[
0.139539,
5.13544,
1.64479
],
[
7.01349,
-0.222686,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_4926581671841869580821018 | 4926581671841869580821018637322450079632320457911969867063856754794994749260223493611132726591076264159021475898754940139187481383240399327751804970666742 | 2025-04-16T16:03:20 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,126.137364 | [
[
0.11017387,
1.09692995,
-0.66413702
],
[
-1.08935342,
-0.41410614,
-1.1341202
],
[
0.29148196,
0.25968332,
0.16784965
],
[
-0.12624481,
1.67734128,
0.33618035
],
[
-0.03406842,
-3.47419416,
-0.51938386
],
[
-0.09706844,
0.5441... | [
[
-4.328131411529724,
2.5747088349648544,
9.880854618050876
],
[
2.5747088349648544,
13.363066424566194,
2.7783270298521514
],
[
9.880854618050876,
2.7783270298521514,
10.274988163881627
]
] | false | null | null | null | null | null | 6.872777 | 2.330504 | null | CO_6345379078592945615061654 | 634537907859294561506165485360192457027232873067222901729107407816142225383002326553354403377208004135480901190399603722919437149227864199566897518464054 | 1671441500144273989624666112149872271753460350780668255257650413897875562396460402876961055950492019480724192763072817977721117050290295776451924259427006 | [
[
5.06624,
0,
0
],
[
0,
11.22982,
0
],
[
-2.3303858865337634,
0,
5.016717816804554
]
] | [
[
-0.47593,
5.46152,
3.86272
],
[
2.74867,
0.951478,
3.2442
],
[
0.152973,
9.75605,
1.65678
],
[
0.399489,
8.32842,
3.87578
],
[
2.30585,
3.0191,
1.10451
],
[
-1.71929,
2.64807,
3.55576
],
[
4.26613,
8.4078,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4918846897735616862369832 | 491884689773561686236983221054378401296702403447333844396900150858702407827440627064770640626462519981923387063783995964683536995959832276371747206146738 | 2025-04-16T21:22:14 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -3,062.397671 | [
[
-0.55008258,
-1.00777666,
0.50722511
],
[
1.40222157,
1.41452224,
0.55438867
],
[
-0.82052366,
-2.31847463,
-1.08334244
],
[
-0.55072588,
-0.31492914,
0.18956288
],
[
-0.32989143,
-0.56529067,
-0.69221348
],
[
2.16215998,
-2.1... | [
[
-6.866549194185661,
-2.638818288999411,
1.2490587567793012
],
[
-2.638818288999411,
-0.9230992985787446,
0.4569181822203786
],
[
1.2490587567793012,
0.4569181822203786,
0.8922760867057865
]
] | false | null | null | null | null | null | 9.328572 | 2.702449 | null | CO_7299810922992945891958126 | 7299810922992945891958126433484518611798963462364491651385919526737183022488493052842289474379907587444338070331932817609370866012255763536875806786590328 | 422812878745073946990625381983310207948859028253732520276896406403244449929751862528510047607006364927632647559836708185645622656038754636776119259557819 | [
[
5.0932,
0,
0
],
[
0,
6.8992,
0
],
[
-2.120592048779931,
0,
4.950097817483139
]
] | [
[
2.13172,
4.45759,
3.60805
],
[
4.00092,
1.72854,
1.037
],
[
3.36073,
0.308256,
3.74155
],
[
-0.151698,
3.35004,
0.975413
],
[
0.903439,
0.722033,
1.63106
],
[
-1.16439,
5.76795,
4.18502
],
[
1.7092,
5.86978,
... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_train_FPS_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_4923209467925200217727612 | 492320946792520021772761258211867043807753142902604717863282210986719575653797921123731606889108090573340273667579549947250255779907663349124652739716278 | 2025-04-16T21:43:25 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,122.717254 | [
[
-2.08977158,
-0.14264563,
-2.13733417
],
[
-0.10921793,
0.29654266,
1.88714363
],
[
-0.18644464,
0.9478707,
2.21249269
],
[
-0.62814619,
-0.52633638,
-0.61410231
],
[
4.5970555,
0.4681906,
3.32592064
],
[
0.20591433,
0.0265242... | [
[
5.430675822020699,
2.1193054423757074,
14.285846311956135
],
[
2.1193054423757074,
2.668597227049523,
2.2710055862688208
],
[
14.285846311956135,
2.2710055862688208,
21.713236820445157
]
] | false | null | null | null | null | null | 5.693318 | 2.291695 | null | CO_1317039316992083781706072 | 13170393169920837817060728799965438886795495375966871141392438859203478431867122436869529816583263572227509173131834987421722388589305699888395728900891690 | 2356372977252456908645134026150211422263013119316814246756178422368706732049880220387133820502974734637641879309413183457842404202321567442030441498657099 | [
[
11.156,
0,
0
],
[
0.4601155209863742,
5.846322011944555,
0
],
[
-3.582704872117762,
0.28196498848454443,
3.952022322124783
]
] | [
[
5.58629,
4.86354,
3.05983
],
[
2.5963,
1.04893,
0.845713
],
[
8.22156,
2.51112,
0.646301
],
[
-0.240241,
3.57186,
3.33926
],
[
10.59,
4.82051,
0.615854
],
[
-2.54966,
1.5173,
3.22538
],
[
3.27516,
1.50855,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_4922191874760355814200632 | 4922191874760355814200632892828321921136732997453472723867764292166106107362226946640104559218190765625628319095013003486671641905801690173185028919093400 | 2025-04-16T17:15:37 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,092.552927 | [
[
-0.10147891,
1.47036277,
0.27457927
],
[
-0.95573854,
1.39195669,
2.91423494
],
[
-2.00450631,
-0.81314227,
2.26202013
],
[
-0.9877007,
-0.04934566,
-0.43405226
],
[
1.22010666,
1.51426746,
-0.51943451
],
[
-1.15973405,
-0.359... | [
[
37.43416528892442,
-1.7695935874979916,
10.327124991312147
],
[
-1.7695935874979916,
66.5681643721329,
6.164201341958968
],
[
10.327124991312147,
6.164201341958968,
44.57073779929035
]
] | false | null | null | null | null | null | 8.886304 | 3.64309 | null | CO_8229751729333212833925442 | 8229751729333212833925442599920285620931731503001018600245643685072812846232393684418571916775954634891591147354512770968038928649951421845564402556739270 | 10876594800972282166403842199614716433982053987612139264727187608964099787716057805244591623893638129222621091811450744572064471930304733774661682348126984 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-4.023758417589168,
-0.8483597473596769,
3.5354868895160876
]
] | [
[
-0.529582,
6.92546,
1.76852
],
[
3.08926,
0.36877,
0.730341
],
[
0.486979,
11.4636,
1.1103
],
[
-1.78164,
6.878,
4.11959
],
[
1.66726,
3.14982,
-0.291101
],
[
-3.69009,
1.59024,
1.66176
],
[
4.68923,
10.3933,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_train_FPS_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_4924015542917573051238118 | 4924015542917573051238118606015248920035802295325482381506055541836704975780553866607715947586674790281955599324836222635875899045165372721544719170214259 | 2025-04-16T17:24:20 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,124.678412 | [
[
-0.5943516,
1.01076119,
0.0752827
],
[
1.71535222,
0.92913327,
0.69045613
],
[
-1.08572174,
-0.54709316,
-0.73104923
],
[
-0.7731161,
0.37500582,
-0.26363176
],
[
0.2567898,
-4.37703506,
-1.56506142
],
[
-0.41698449,
3.1933519... | [
[
-7.599069646368026,
0.4351846609240484,
3.283015309296565
],
[
0.4351846609240484,
11.753935337050716,
0.8844393874593679
],
[
3.283015309296565,
0.8844393874593679,
10.77125233356879
]
] | false | null | null | null | null | null | 6.762856 | 2.468317 | null | CO_9843884106855974049942602 | 9843884106855974049942602335481993132344928670637736336634450932562495083693652033583057926336176106732671262463347960316430141142965750800850964895575361 | 8850277276686618965035375848825738076050894558837904425078223775095618903066498746725936360619506565256991963085175519536777501968699920636541306790252821 | [
[
4.86756,
0,
0
],
[
0,
11.459,
0
],
[
-2.2389998568229936,
0,
4.819987341347134
]
] | [
[
-0.484306,
5.73248,
3.79441
],
[
2.42962,
1.06068,
2.88303
],
[
0.358255,
10.033,
1.671
],
[
0.613393,
8.57798,
3.73259
],
[
1.83531,
3.14488,
1.05329
],
[
-1.61647,
2.59984,
3.46633
],
[
4.3002,
8.63144,
1... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4924485251152883064886183 | 4924485251152883064886183235945252848499886316034427005591849486187640059357317785872696467370774180293041609457323132612713970745596903242609830114043491 | 2025-04-16T21:43:16 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,593.834424 | [
[
-0.2399758,
1.45145358,
1.12407335
],
[
1.31214988,
2.44321329,
-0.93872528
],
[
1.96042498,
-0.28107722,
0.36111929
],
[
0.73343805,
-0.46813507,
-0.30277939
],
[
-0.91981379,
-2.43671611,
-1.5832021
],
[
1.81543065,
-0.32443... | [
[
4.85722673428495,
-5.573499801091948,
-1.6615316605025148
],
[
-5.573499801091948,
4.350725010881884,
2.066416104239656
],
[
-1.6615316605025148,
2.066416104239656,
-3.486482922806957
]
] | false | null | null | null | null | null | 7.205187 | 2.370302 | null | CO_4721076592163190593981460 | 472107659216319059398146021893706032979121493991965551934596259181082892713985608759221916396027029369759221814528685044319447099871628712545503291894506 | 11404566705533477077322470428855128415696912760532023200818543143882619103749598675050654457572659930304126151017394724871861521022514837656610092928152053 | [
[
6.81567,
0,
0
],
[
-3.4078349999999986,
5.9025433638114855,
0
],
[
0,
0,
5.36272
]
] | [
[
5.05679,
3.34283,
0.152575
],
[
1.39719,
2.50673,
1.92196
],
[
0.492036,
5.73118,
3.6704
],
[
6.04412,
1.36643,
5.27901
],
[
2.50946,
4.54071,
1.84915
],
[
1.71829,
0.25578,
3.63011
],
[
5.52953,
2.42056,
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4924410967974286414134798 | 4924410967974286414134798360543782466552482736610875105731834697615271116186186072313357637110359353508215910131984435637955415444127111912587559039187242 | 2025-04-16T21:38:17 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,123.001752 | [
[
-1.13034222,
1.30536782,
2.11563997
],
[
0.99805917,
0.6218367,
0.87146854
],
[
-3.70053309,
-1.21494286,
-1.78022761
],
[
-0.8816712,
7.34910493,
0.63477707
],
[
-0.19924154,
3.61923966,
0.23462791
],
[
-0.58004598,
-0.180220... | [
[
6.069506767729795,
-5.070724134631494,
-0.31204456213116877
],
[
-5.070724134631494,
8.661876976204121,
-0.9406943376861927
],
[
-0.31204456213116877,
-0.9406943376861927,
2.1245433995561345
]
] | false | null | null | null | null | null | 7.469862 | 2.919429 | null | CO_2022033208381819988950595 | 2022033208381819988950595858495921845573285852807104567847775194011351311086449101620631865768914833801957929595236759428086212134236652972894789925927226 | 10233372650726078453907124750722368473459953877796364605543210283361311909177760626660249151376923903804779884283517375858098819613182551813205645426173267 | [
[
4.87708,
0,
0
],
[
0,
11.15749,
0
],
[
-2.4360922227486523,
0,
4.804293646225585
]
] | [
[
-0.685805,
5.77039,
3.35322
],
[
2.33427,
1.11957,
2.81026
],
[
0.356048,
10.0269,
1.75778
],
[
0.501297,
8.24825,
3.81571
],
[
2.11432,
2.46951,
1.34674
],
[
-1.55103,
2.60957,
3.21172
],
[
4.26136,
8.36106,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4921974180468463404314308 | 4921974180468463404314308771173814335788815226044347133017893364042496896084687966655664826876432432734961343648240107750463485875329328207790137161849944 | 2025-04-16T21:14:40 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,125.086154 | [
[
0.6113556,
0.10616372,
1.78225852
],
[
0.27395731,
0.009528,
-1.04200937
],
[
0.90086141,
1.45034492,
5.34860929
],
[
-1.02155032,
-0.12632143,
1.48122157
],
[
-1.70455822,
-0.38877408,
0.74804886
],
[
2.8577033,
0.40741922,
... | [
[
1.3482503324450692,
-0.6106402174264105,
5.552679497137667
],
[
-0.6106402174264105,
1.061344722064208,
7.113919901202998
],
[
5.552679497137667,
7.113919901202998,
0.4185113257350978
]
] | false | null | null | null | null | null | 6.934393 | 2.46393 | null | CO_2802586225194037707376414 | 2802586225194037707376414562337452502130725242018806215551993713243243530136546349364787606687619429708627701645784893164056496467527816618978087804561047 | 10579339916613525881630083655691541303558397536262132550170293778037601739548696650002256322234745730103116935549054341682503606360119317532896570203739899 | [
[
11.11868,
0,
0
],
[
0,
5.84478,
0
],
[
-3.116475673487838,
0,
4.316334700351506
]
] | [
[
5.33184,
4.8562,
3.60233
],
[
2.55453,
0.997949,
0.711854
],
[
8.18905,
2.32814,
0.624802
],
[
-0.205587,
3.91512,
3.59987
],
[
10.245,
4.85526,
0.645318
],
[
-2.21021,
1.255,
3.5072
],
[
3.44339,
1.32413,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_4921688863637165935417809 | 4921688863637165935417809177028020011901212398840208920682622672655778942065326045415424924776120961868741677999697844122927120501516100261186468399670286 | 2025-04-17T18:37:27 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,594.168781 | [
[
-0.6150549,
4.92761001,
1.39244906
],
[
-1.54671788,
-0.1294353,
-0.77145388
],
[
0.45429353,
2.56687414,
0.52456438
],
[
-0.99614035,
1.33531501,
-0.036476
],
[
-0.38927365,
-1.46952845,
-0.73439835
],
[
0.43053447,
-1.169130... | [
[
0.22304184352619108,
-3.860748101036689,
5.283303668526652
],
[
-3.860748101036689,
-7.54536395262214,
-3.8930537648807606
],
[
5.283303668526652,
-3.8930537648807606,
-5.6368957974501175
]
] | false | null | null | null | null | null | 5.431964 | 2.315057 | null | CO_1332259145867689977381267 | 13322591458676899773812672710704590068191248948442762641318138741312816068638930943240724003082806025120140957706317578011563713923982890541783140812887344 | 7986709650493636658389399570549826678169353115147767441136100972702750053957968381832133652497317155579089088554044894282549602796080577988458920956764027 | [
[
7.07186,
0,
0
],
[
-3.5359299999999982,
6.124410412007021,
0
],
[
0,
0,
5.5643
]
] | [
[
1.63937,
0.96394,
0.837796
],
[
4.85963,
3.12289,
3.1949
],
[
-0.75222,
4.47911,
1.38231
],
[
0.92892,
4.11414,
5.01119
],
[
-0.585339,
3.50749,
3.47926
],
[
3.8824,
4.40392,
4.9271
],
[
6.29317,
1.26032,
1... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
8,
8
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4925903795376189606229424 | 4925903795376189606229424862239965090301848309243970788718972085182083423689851757226565092236392232647946185475097652964454480647665689177953315238903334 | 2025-04-16T18:23:00 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,593.041519 | [
[
0.46415346,
0.10724461,
0.61728739
],
[
-0.72545117,
2.30558234,
-1.60618443
],
[
0.11448407,
1.05551769,
-1.50150784
],
[
-1.0806456,
3.00606141,
-1.34190938
],
[
0.14408442,
1.77447991,
-0.38036194
],
[
0.82580265,
0.6291031... | [
[
0.619273579017134,
1.8154932836707693,
-3.8257345548169606
],
[
1.8154932836707693,
-4.010682590031842,
4.409352988375533
],
[
-3.8257345548169606,
4.409352988375533,
-6.35412223803641
]
] | false | null | null | null | null | null | 4.89505 | 2.27506 | null | CO_4135311780545592977633131 | 4135311780545592977633131853027425286309046814336883803583233906785346104564479223148818225253377990902438415207514283646807474304518480824129933387418794 | 8940604377203106619138150953242670870893176212512610335870152988518368593171380321685958277426863127709082388080426169708278516215619291674536753230717811 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
5.00518,
3.39138,
-0.275691
],
[
1.8171,
2.59983,
2.23595
],
[
0.243251,
5.68639,
3.84819
],
[
6.26359,
1.4423,
5.27575
],
[
2.6752,
4.64498,
1.99136
],
[
1.53382,
-0.112063,
3.53689
],
[
5.77669,
2.55088,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4925122988392252030637148 | 4925122988392252030637148517212753722949608531290470096455030066568778870742372518444131266384375028040181861594381312452214007465544368393549354461939134 | 2025-04-16T21:23:51 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,121.429564 | [
[
-0.54732662,
0.44135856,
0.22265068
],
[
-0.19484804,
0.03225861,
-1.82227725
],
[
-1.66526223,
-0.14415178,
0.3463848
],
[
0.99206798,
4.29582622,
0.29460071
],
[
0.67736149,
0.04468579,
0.10840906
],
[
-0.27233932,
1.2787137... | [
[
7.703896462468256,
0.07523546309506096,
-7.803852149151695
],
[
0.07523546309506096,
12.755420413136633,
2.2875879950218247
],
[
-7.803852149151695,
2.2875879950218247,
25.172066283879516
]
] | false | null | null | null | null | null | 6.058835 | 2.527801 | null | CO_1630118912771422305289360 | 1630118912771422305289360265486591840378456850811037660862274717725812276430829434210769146447628633563890839280047432965439030549467739436561712932699054 | 12948660980544042136190023530730775410790896995337367659797076844694327299734911319355656680730465619319627332640413222577438548922222407117667225256990148 | [
[
4.70097,
0,
0
],
[
0,
10.75458,
0
],
[
-2.348120957009393,
0,
4.630802762303021
]
] | [
[
-0.642686,
5.42878,
3.41724
],
[
2.01479,
1.46211,
3.09166
],
[
0.53837,
9.44329,
1.50206
],
[
0.328793,
7.86036,
3.74073
],
[
1.63868,
2.57635,
1.19881
],
[
-1.57642,
2.68893,
3.78516
],
[
4.22742,
7.89793,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4925953081318412249701810 | 4925953081318412249701810437036220734325369795802657811395650814694728244856873131239295063944036083479759831421608327402764514670651225302075215878104145 | 2025-04-16T16:07:10 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,125.183926 | [
[
-2.93954437,
1.32412145,
0.88004857
],
[
3.20159336,
-0.22797852,
-1.46392935
],
[
3.19425517,
-0.01917941,
-0.80153734
],
[
0.98323187,
0.53520952,
1.32313929
],
[
2.06117473,
-2.08497647,
2.13902133
],
[
0.47982357,
-0.14842... | [
[
-17.345506568145247,
4.935369054736158,
3.7640688345713254
],
[
4.935369054736158,
7.400359463306487,
1.731933512839567
],
[
3.7640688345713254,
1.731933512839567,
-7.505814970532717
]
] | false | null | null | null | null | null | 7.872492 | 2.474348 | null | CO_8834313825646423984725136 | 8834313825646423984725136518453822853939091875700857555644770620762785311180008883041585938154761536604068226143895047137321083546498630334068886828679925 | 6563546422899626921989280723337086327482786682742776465659180401349239305390207390024669761348195259450561116702014993501115194780837763889103987084418675 | [
[
4.9669,
0,
0
],
[
-0.35993588827627193,
11.453345675230919,
0
],
[
-2.2846928716783785,
-0.24222714939241013,
4.912384156415216
]
] | [
[
-1.45305,
9.42922,
4.28401
],
[
3.81604,
1.62825,
0.663676
],
[
0.102076,
3.96165,
2.92991
],
[
2.082,
7.26162,
1.94351
],
[
1.50134,
10.4747,
3.6959
],
[
0.939602,
1.00744,
1.25214
],
[
2.1575,
4.53734,
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4929129913403224493342135 | 4929129913403224493342135655459628762451219216995308146367071520603461700640925776476645090529816442370575564178630642682557552192274494904604614469435779 | 2025-04-17T17:45:49 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,125.572222 | [
[
-1.37257648,
-0.16926633,
0.1083381
],
[
0.37847835,
0.29738084,
-0.2148808
],
[
2.04623327,
0.73553864,
-0.7225232
],
[
-4.18056517,
-1.38583155,
0.47056913
],
[
0.5534443,
-0.02771393,
0.37828321
],
[
-2.71140953,
1.00010423... | [
[
-10.415055516552728,
-5.148505407999033,
-3.946877515263156
],
[
-5.148505407999033,
-0.5364963742932968,
1.358676422139018
],
[
-3.946877515263156,
1.358676422139018,
-5.81621996146469
]
] | false | null | null | null | null | null | 4.905886 | 2.256198 | null | CO_5387982475363137501925569 | 5387982475363137501925569433732598613523377358138298872536872030895861863121596740733084403269558701762456255400610809903434518096881343783354471228047639 | 1690506714796755611291858845213936841191613465243911048591907966541345233149793536894296966335968816706692818870267125183291962149600456774244568529958456 | [
[
4.97515,
0,
0
],
[
0,
11.47802,
0
],
[
-2.2884844735011565,
0,
4.926514916707767
]
] | [
[
-1.20165,
10.1077,
4.39807
],
[
4.10361,
1.57037,
0.592686
],
[
0.279224,
3.84733,
2.97725
],
[
2.21127,
7.67466,
1.97354
],
[
1.60918,
10.3755,
3.76466
],
[
1.32287,
1.12658,
1.12965
],
[
2.19547,
4.85838,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4929155261763837799189393 | 4929155261763837799189393368651967628318789313606339422507029726352516036090758883337154087874808247385714954312658555767490246157619927539817483662831251 | 2025-04-16T21:28:46 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,125.920425 | [
[
-0.07905708,
0.33186398,
-2.28808161
],
[
0.91368067,
-0.64905955,
0.24266286
],
[
-0.41822454,
-0.64107165,
-3.19285186
],
[
-1.60142583,
-0.31345873,
0.81386476
],
[
2.79377511,
-0.06421667,
1.0482988
],
[
1.23062582,
-0.352... | [
[
4.010138979942604,
-7.831382969236726,
1.5644036973394988
],
[
-7.831382969236726,
-3.8774308845295047,
-6.6883809861626125
],
[
1.5644036973394988,
-6.6883809861626125,
-4.244251043423374
]
] | false | null | null | null | null | null | 7.17192 | 2.466037 | null | CO_7837430703631605449748322 | 7837430703631605449748322293811157890315946247025357896859814742348808975722419763208513552569495078475768445997721827912517328072710633249353616268989064 | 3058097777023689614043161043196664337206652895807298538179411118517978325152749072133808471031746836575520114840549664936498555831209177646974966698247302 | [
[
11.156,
0,
0
],
[
0.18420525553777617,
5.861506272608796,
0
],
[
-2.9337592686072895,
0.2600667846061696,
4.4563640685434835
]
] | [
[
5.77111,
5.10111,
3.81422
],
[
2.5023,
1.02795,
0.68381
],
[
8.189,
2.21626,
0.687073
],
[
0.212454,
4.0988,
3.73646
],
[
10.4406,
4.57753,
0.686405
],
[
-2.07525,
1.49652,
3.66134
],
[
3.62101,
1.54157,
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4929964713907350603772942 | 4929964713907350603772942344300806567113466174262013550404324659745677153545394780243826963888093326325128760955856606096360999890239834399750678057143455 | 2025-04-16T18:52:56 | DS_op9kvcm7ui6l_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -6,125.701227 | [
[
1.29201967,
-0.15109582,
1.48622905
],
[
-0.99709346,
0.16959286,
-1.38566417
],
[
-0.44160385,
-0.12954765,
-1.24145583
],
[
0.76849197,
0.29412866,
1.57950562
],
[
-2.55036174,
0.04599551,
-0.1721889
],
[
1.29183275,
-0.7303... | [
[
-5.983834010041151,
2.04945181592515,
1.7428073209584671
],
[
2.04945181592515,
6.8339058795661805,
3.2832292752389236
],
[
1.7428073209584671,
3.2832292752389236,
-4.415414080133302
]
] | false | null | null | null | null | null | 6.654049 | 2.073184 | null | CO_1113873328694747529338997 | 11138733286947475293389974671397630692807193745858351221527964014441847999475512693281032370784061858894933018397828906125961330389608459010100839950560044 | 13104727242266798261666206364875510020834702220067110075213289301156572569367853337301404028343826894108557339090016699301654380968071031616804966589655315 | [
[
11.24815,
0,
0
],
[
0,
5.91284,
0
],
[
-3.152763520207119,
0,
4.366593553108786
]
] | [
[
5.43977,
4.8733,
3.6139
],
[
2.66958,
0.925452,
0.706219
],
[
8.17853,
1.99269,
0.666652
],
[
-0.214844,
3.80712,
3.68624
],
[
10.4447,
4.60582,
0.59783
],
[
-2.22903,
1.50097,
3.74025
],
[
3.39098,
1.34372,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.