DFT-Polymorphs -- ColabFit
Collection
Datasets from DFT-Polymorphs in ColabFit format • 18 items • Updated
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1001951888609866537243510 | 10019518886098665372435108446365578797928601919706850337444944153751891354522473470011469225928158510109550624512965418904285735539909428212642950948121051 | 2025-04-16T20:19:21 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.182367 | [
[
2.53740466,
-0.96439005,
-0.70469773
],
[
5.38665314,
-2.26135395,
-1.68415702
],
[
5.63182155,
2.26802777,
-1.27817968
],
[
0.89779999,
0.45637998,
-3.01232282
],
[
-1.80859512,
1.26904197,
-0.5745217
],
[
0.19292614,
-0.7318... | [
[
8.665989435168704,
0.8439208930859272,
1.2329110937478382
],
[
0.8439208930859272,
2.4750186359016673,
2.9755402321255953
],
[
1.2329110937478382,
2.9755402321255953,
-7.148379779065192
]
] | false | null | null | null | null | null | 6.204443 | 2.701987 | null | CO_1021135045389488061098958 | 10211350453894880610989587095371523929985121063772857289448626945929082704788327329595068897957048054751997785044876908910029956170686584998162922988393459 | 1614125640766073582634458840798108922911816757039056286545052253914489064507955914169358464527628409630366432116617832901335208414227230851914394616865556 | [
[
5.46003,
0,
0
],
[
0,
6.4544,
0
],
[
-1.4664344554331223,
0,
6.047195915423822
]
] | [
[
1.13732,
2.62567,
0.267519
],
[
2.75776,
4.0616,
6.01399
],
[
0.796836,
5.71775,
2.95623
],
[
3.21539,
0.663822,
2.9668
],
[
0.205001,
2.5162,
1.26551
],
[
3.72429,
4.03135,
4.91038
],
[
1.59285,
5.75538,
1... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_1002518984901241192723054 | 10025189849012411927230543568185715472813236793572181710825086789942060627269963781576472612164860728792366068800686503041086570840465746414964952781058064 | 2025-04-16T17:35:49 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.49913 | [
[
-3.0616749,
-0.55294114,
0.09082682
],
[
-2.33415117,
1.546849,
0.12025388
],
[
-1.07141431,
-2.62841069,
1.9313098
],
[
5.5440042,
0.717255,
3.65587455
],
[
2.64452226,
0.81134662,
0.21012271
],
[
0.47801197,
0.08902242,
... | [
[
-1.5638297949784346,
-5.916547699346076,
4.002673477229168
],
[
-5.916547699346076,
3.151760372280673,
-1.7906492544290726
],
[
4.002673477229168,
-1.7906492544290726,
7.0228513524677805
]
] | false | null | null | null | null | null | 6.681412 | 2.563825 | null | CO_6319151659802158274169355 | 6319151659802158274169355205546284945924406965797469816032365487202509574889156119729616876169726670873678899663836440261590124026511339808562823417175596 | 9869209896639243881476054805382170278614680952169291183026784667314890954675818473853192310712189481277017869879844190902716120827168725237632696682401154 | [
[
5.46826,
0,
0
],
[
0,
5.44892,
0
],
[
-2.668984859714187,
0,
7.104483847333065
]
] | [
[
1.57839,
5.20657,
6.36921
],
[
1.17666,
0.0796165,
0.700566
],
[
-0.111068,
2.76547,
4.33034
],
[
3.074,
2.86676,
2.71951
],
[
0.463536,
4.93651,
6.0261
],
[
2.01644,
0.171017,
1.36482
],
[
0.686284,
2.56547,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_1004885544125953618596618 | 10048855441259536185966183094734895727526956452117848865281904010638706802784018111904349197837852977268032062443955844657348690829045146175288397469932172 | 2025-04-16T21:57:13 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,104.080366 | [
[
-0.0137171,
-1.66273406,
-0.72564632
],
[
-1.45477468,
-1.79282525,
-3.0947267
],
[
-2.17307406,
-1.28309486,
2.34910934
],
[
2.08278537,
-4.03273131,
3.66648884
],
[
1.83727193,
2.14891854,
0.91958727
],
[
-0.13832206,
1.1999... | [
[
7.444366306869947,
-0.2960974869472718,
4.570707776613799
],
[
-0.2960974869472718,
-1.1619124743273965,
-2.8287035833327687
],
[
4.570707776613799,
-2.8287035833327687,
2.635051504278202
]
] | false | null | null | null | null | null | 8.519844 | 2.527126 | null | CO_1317659003481770469448430 | 13176590034817704694484305127136004767090895188255558962765025993957341891959991980388128293501682649890513063731967801774287874805712427136256237651408769 | 7150097281336342723512239652915311643134041344327847481911463949256135049891978545294464244636260953248336896485992486807943499673451955978741450286553630 | [
[
7.40651,
0,
0
],
[
0,
9.35088,
0
],
[
0,
0,
6.79768
]
] | [
[
6.97678,
1.48236,
-0.0390854
],
[
0.389565,
8.07916,
6.35201
],
[
4.2055,
7.90024,
3.59974
],
[
3.02083,
1.08294,
3.09821
],
[
0.684511,
6.29001,
3.58467
],
[
7.26687,
3.65554,
3.52466
],
[
2.92729,
3.22126,
... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/3662/MD_9227642908899945704603662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"} |
PO_1005965975115454255658342 | 10059659751154542556583425438655306547226725296417697369030378887746256265398425656118035882220667129051948406068869427638027852961353799173619403078698850 | 2025-04-16T17:39:46 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.449171 | [
[
0.22545652,
0.18900006,
-0.3198253
],
[
2.15535864,
-2.38849942,
-1.90958166
],
[
1.47406542,
2.10272223,
0.55746422
],
[
3.40902001,
-1.9634972,
4.01732217
],
[
0.15628276,
-0.09438215,
1.1172409
],
[
0.06693972,
0.14953542,
... | [
[
-2.132183004768997,
-0.7837516037281709,
-3.303656932550025
],
[
-0.7837516037281709,
-0.06761475506651707,
4.527870369282935
],
[
-3.303656932550025,
4.527870369282935,
-2.4673590048844467
]
] | false | null | null | null | null | null | 5.622777 | 2.285578 | null | CO_1378137553904191463991894 | 1378137553904191463991894081428032614576471127934262833148197770313836254246596238236405381566675145819950173521120638141233522063784036208661072629555487 | 65525219764072277848365057438137403489212301397406410888466990516577093485493454434050715998368699721022223148428291291931930342192459859008244733524713 | [
[
5.47559,
0,
0
],
[
0,
5.39389,
0
],
[
-2.670637648687653,
0,
7.123986558368291
]
] | [
[
1.69049,
5.36836,
6.23824
],
[
1.03841,
-0.0004571,
0.90117
],
[
-0.0988778,
2.57348,
4.33152
],
[
2.91086,
2.86618,
2.72096
],
[
0.980886,
5.45527,
5.38155
],
[
1.98019,
0.0292603,
1.42335
],
[
0.87075,
2.5031... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_4966198406276769690671995 | 4966198406276769690671995506729546522979868673227780521802447088922541365134019684569248588645250830479260301982108074933385646677765494894984100490532141 | 2025-04-16T18:49:27 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,103.040998 | [
[
0.49398983,
-1.69417353,
0.8146294
],
[
-3.04790098,
4.25690588,
-1.92558575
],
[
0.27663692,
0.04248312,
-1.79863774
],
[
0.94182321,
-8.02345335,
2.84161384
],
[
0.52338861,
1.73849165,
1.20847165
],
[
3.33341747,
2.66427297... | [
[
10.489764362447747,
4.19168199376314,
-4.093909974875214
],
[
4.19168199376314,
17.88289334267712,
4.960561150297786
],
[
-4.093909974875214,
4.960561150297786,
13.304034154117792
]
] | false | null | null | null | null | null | 9.240632 | 3.269517 | null | CO_1917079213127039766878278 | 1917079213127039766878278954466240299842343663813395464135283903718034751808702976148973214812118569112683551172732789586723993294692661492870960496815185 | 11486168454259994895750035998264041282834877915474959404629716364483307799656288064392732394992152843519451683532277229143345003061734925246633997481798879 | [
[
7.16347,
0,
0
],
[
0,
9.04404,
0
],
[
0,
0,
6.57463
]
] | [
[
6.60546,
1.39436,
-0.144955
],
[
0.371606,
7.83613,
6.63088
],
[
4.06221,
7.84111,
3.62397
],
[
3.06246,
1.42072,
3.29098
],
[
0.551057,
5.72972,
3.04788
],
[
6.78615,
3.16061,
3.60159
],
[
3.28267,
3.0741,
... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/3662/MD_9227642908899945704603662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"} |
PO_4964282488805872101518015 | 496428248880587210151801581560003093822456475433669713514391840592952421730461467019197704043896723022271285394206530563713458804540159018507846261008091 | 2025-04-17T17:45:49 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,103.002954 | [
[
5.68354702,
-0.32557866,
-1.78546598
],
[
4.42770972,
-0.57747898,
-0.68077566
],
[
2.26710346,
-0.4203007,
2.26961774
],
[
-0.62371901,
-1.35433244,
0.57298624
],
[
-3.71107513,
0.33320147,
-0.97421166
],
[
-0.40154476,
1.139... | [
[
-16.376194609793792,
-3.5426560729799754,
-0.9065317184009032
],
[
-3.5426560729799754,
6.214498165500325,
2.4245355809052
],
[
-0.9065317184009032,
2.4245355809052,
-0.8164609009837687
]
] | false | null | null | null | null | null | 5.966288 | 2.793072 | null | CO_8397596870651539601956996 | 8397596870651539601956996359751834333202668223243841136719138384311678502090176817435542407884397680375908829917668371387244700253567485409745004088895201 | 12565059257086212477662466007427387216409888983249140703466678306872750595197664489414541767116406547522791728760692456261266548682440691854700938882567419 | [
[
10.03803,
0,
0
],
[
0,
6.05429,
0
],
[
-0.8856276444519461,
0,
6.957722024842793
]
] | [
[
3.51333,
2.93511,
4.25181
],
[
6.0304,
3.06796,
2.94694
],
[
5.15287,
0.22286,
6.36344
],
[
3.60205,
5.49854,
0.611955
],
[
4.78628,
2.9026,
5.03553
],
[
4.88938,
2.97204,
2.26158
],
[
4.12979,
-0.167717,
5... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_1007984652245301511458385 | 10079846522453015114583856927423041354920658275510859004714176120995765081860780980288683815774677708917678187787658369682661588218761654732162123127513241 | 2025-04-16T20:04:53 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.9776 | [
[
-1.45369687,
0.47044161,
0.42958419
],
[
4.57378006,
-3.14670543,
1.36487062
],
[
-1.17634493,
0.63811976,
2.67431724
],
[
-0.31577607,
-0.47673387,
-0.0906597
],
[
1.21757927,
-0.51167132,
-1.05985206
],
[
-1.94630268,
-3.223... | [
[
10.957872478923395,
-6.360980945173386,
-6.851898834008109
],
[
-6.360980945173386,
2.0530771311200486,
-4.288397142973812
],
[
-6.851898834008109,
-4.288397142973812,
6.776942644211785
]
] | false | null | null | null | null | null | 6.868658 | 2.966701 | null | CO_1073577718305450056342895 | 10735777183054500563428952020609994812687271541101905161647143618228886007608857139997165682117791746320292100904673205116588990122219024035619914716513638 | 12551712278068223922511875978234511235102044258543600397316836511284668063703132935571644864230961685810496037560637760360720919223230622776487884745634705 | [
[
5.31627,
0,
0
],
[
0,
6.28446,
0
],
[
-1.4278273301982385,
0,
5.887990129470239
]
] | [
[
1.13631,
2.24841,
0.0474888
],
[
2.80479,
3.91249,
5.61962
],
[
0.812132,
5.4804,
2.93573
],
[
3.00103,
0.851839,
3.13039
],
[
0.117397,
2.29545,
1.02946
],
[
3.8796,
3.96083,
4.64829
],
[
1.81595,
5.3634,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/3662/MD_9227642908899945704603662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"} |
PO_4981806730124960773072319 | 4981806730124960773072319762528207975763910629820947576675981916457236411578283034789828269806872685128751818706274159399718144890995702827123619889360526 | 2025-04-16T15:14:03 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,104.006292 | [
[
-0.72590703,
2.51204149,
-1.86415333
],
[
-1.44319237,
-0.02961578,
0.78055842
],
[
-1.00845414,
1.3650848,
-1.34231098
],
[
3.01525002,
-3.79730353,
-0.62182102
],
[
-1.72583076,
-3.35885777,
-0.04827248
],
[
2.25460378,
-1.1... | [
[
2.927536538788553,
1.7209307959161797,
4.119174050529498
],
[
1.7209307959161797,
12.863531520670394,
1.6016007310628468
],
[
4.119174050529498,
1.6016007310628468,
9.958031544380889
]
] | false | null | null | null | null | null | 7.908159 | 2.701954 | null | CO_9269847981984727410811612 | 9269847981984727410811612727185384970944634366170426127886894778745145477552587929127527555920069684151916811324918087630200517299929544509258868975673206 | 10662528932364093220690907372180501869839962967444501662272891032690294774506968786593181729204356203316909283707051478039208278115229645414371690284527690 | [
[
7.31119,
0,
0
],
[
0,
9.23054,
0
],
[
0,
0,
6.7102
]
] | [
[
6.69988,
1.40077,
-0.110749
],
[
0.451604,
8.05614,
6.69254
],
[
4.22103,
7.99242,
3.77377
],
[
3.09975,
1.35458,
3.43171
],
[
0.446305,
5.97455,
3.14692
],
[
6.96505,
3.36951,
3.51122
],
[
3.28197,
3.12263,
... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/3662/MD_9227642908899945704603662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"} |
PO_4992509505708178236164001 | 4992509505708178236164001571781748950216986380368993670301882291544446687135368301972564777800878709079951240247169385610655498261336657260724630232031503 | 2025-04-16T21:22:14 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,089.669239 | [
[
-3.40778948,
1.95822412,
-1.05176619
],
[
0.26776327,
0.57633587,
-0.79618173
],
[
-4.07876101,
-0.75094007,
-4.87547008
],
[
2.56048803,
0.9107833,
-0.22112884
],
[
3.96796237,
1.90679381,
1.31033391
],
[
0.00844171,
-6.70253... | [
[
-3.039390722642247,
15.254691285788612,
-8.804795972627455
],
[
15.254691285788612,
7.782640072585186,
-4.55888698854069
],
[
-8.804795972627455,
-4.55888698854069,
-2.8673722774461967
]
] | false | null | null | null | null | null | 7.159018 | 3.563216 | null | CO_6477042576169185387442468 | 647704257616918538744246865839285280959411648311592964833724558783099277333609713475879673654543779642876023578191184002699485377470553026373972009073120 | 2518440890653020590364622631092588215489797541902516275421572917096354120667915789170724751309524844340538169394120257408591508194133452928048468225535209 | [
[
10.1231,
0,
0
],
[
0,
6.1056,
0
],
[
-0.8931330276769068,
0,
7.016686275220852
]
] | [
[
3.64232,
3.97883,
3.4646
],
[
4.77703,
1.80881,
2.23987
],
[
5.91697,
-0.760803,
7.19314
],
[
4.37615,
5.7745,
-1.12475
],
[
2.67931,
2.99486,
2.95512
],
[
5.60719,
3.0103,
2.48
],
[
5.2418,
-1.88825,
6.584... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_4441506724155726035711355 | 4441506724155726035711355965857174779252504918769381018887686943661096931718606886091511947293773922338731063195974731050255620822432940761016501165399017 | 2025-04-16T21:37:17 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.191598 | [
[
0.90621882,
-3.16899999,
2.91901102
],
[
2.82469032,
-1.06736508,
-0.70340369
],
[
-1.02425898,
0.17512639,
4.29406604
],
[
-2.27291184,
-2.25269576,
-1.23996304
],
[
-0.29015501,
1.86642259,
-2.06064714
],
[
-0.48106849,
-3.6... | [
[
-3.3652276351233383,
3.211251285068988,
2.2188488740735295
],
[
3.211251285068988,
0.6095476670538671,
-9.494479763093286
],
[
2.2188488740735295,
-9.494479763093286,
4.259283861245372
]
] | false | null | null | null | null | null | 6.283497 | 2.467625 | null | CO_1168671628260149064578396 | 11686716282601490645783968703570118693332379658964391337684411568640413800138398030794914575855948768368539932007220901397609696002598033974777956101109767 | 1966115288055863410371646452428894572254250247043425916271433670691177111262079460989028826623334094214495940463457998520165815201378762208315924268366272 | [
[
5.48788,
0,
0
],
[
0,
6.48733,
0
],
[
-1.4739169131684875,
0,
6.0780516333094665
]
] | [
[
0.948353,
2.4071,
0.0392323
],
[
2.76079,
4.18122,
5.94777
],
[
1.03963,
5.6388,
2.85725
],
[
3.27818,
0.929852,
3.24892
],
[
-0.00740757,
2.38284,
1.0592
],
[
3.84664,
4.26057,
5.01507
],
[
2.14338,
5.54347,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_1010793730222177142929066 | 10107937302221771429290661403126150723254816845067033956760133209032131356562982961683895337266280679431757824556373023891448817753660516709001253648477535 | 2025-04-16T18:23:00 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.147049 | [
[
0.30174067,
-4.7524448,
-1.42383118
],
[
-0.79480696,
-2.35143799,
-2.56139795
],
[
3.26696086,
1.03233199,
2.43739797
],
[
2.26891711,
0.5776006,
0.54868905
],
[
0.77910806,
2.13518627,
1.43591717
],
[
2.10390725,
0.18780193,... | [
[
-0.2451959460635452,
-2.4920824336276683,
-0.9458322166698501
],
[
-2.4920824336276683,
-4.786938164458041,
-1.4169650817606763
],
[
-0.9458322166698501,
-1.4169650817606763,
0.7753541625340321
]
] | false | null | null | null | null | null | 4.970319 | 2.383761 | null | CO_4610176758567054813288547 | 4610176758567054813288547398417699231451143639033135432431886412877768654082139489584572574719662002409568694136771814558801260768584387703827637167349917 | 7285902941154813840145297991032157756873827096013162947519987112108981278053420706877816965089457034033676328302000729100342347554242123275254393786989144 | [
[
5.33143,
0,
0
],
[
0,
5.25187,
0
],
[
-2.600323901348149,
0,
6.936423041033291
]
] | [
[
1.62402,
5.37255,
6.11401
],
[
1.16385,
0.0804188,
0.788433
],
[
-0.225269,
2.42454,
4.19281
],
[
2.8255,
2.67232,
2.68438
],
[
0.745089,
4.97534,
5.46065
],
[
1.9894,
0.0829302,
1.39015
],
[
0.829602,
2.35635,... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_1010877459016918152159787 | 1010877459016918152159787094169505542714203206239636324130266597860891654156839971023446744638726725754796478747787908951771351831540869537408979186309593 | 2025-04-16T17:18:25 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.763049 | [
[
-0.77597671,
-4.40953047,
-2.83462353
],
[
-0.85299413,
4.54302246,
3.11864903
],
[
-3.14742148,
-0.47842103,
-2.99739961
],
[
-0.39209852,
0.88596494,
-0.36055159
],
[
1.99901597,
0.8544013,
1.68048548
],
[
-0.66579847,
-0.92... | [
[
0.5647493916206049,
3.4792991930822357,
-2.001286614156439
],
[
3.4792991930822357,
-2.1816842807846255,
3.601107885392562
],
[
-2.001286614156439,
3.601107885392562,
-4.38229420963069
]
] | false | null | null | null | null | null | 5.576076 | 2.622498 | null | CO_1181915786725318209802050 | 11819157867253182098020502611886070835385074606692371462570783477913627696237984285753693143408375575576838738202054537996842239183515110817493592626324730 | 1957101143939604143014608624685437720213426665303325242787879694137039818995078619433373948946176034906898500002437609130536460255380715139869231742253121 | [
[
5.53291,
0,
0
],
[
0,
5.51334,
0
],
[
-2.7005409508667277,
0,
7.188481978331157
]
] | [
[
1.895,
5.22444,
6.22674
],
[
1.10145,
0.247376,
0.82751
],
[
-0.221366,
2.91951,
4.33464
],
[
2.88692,
2.68902,
2.94472
],
[
1.01503,
4.93036,
5.45562
],
[
1.81445,
0.600286,
1.6595
],
[
0.661489,
3.05355,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_1011123129246422342395921 | 10111231292464223423959210518934296139486726795512919633194638485158160386989964476504253399693397669994611899189465727391172328430346011597594904288186515 | 2025-04-16T20:42:25 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.758378 | [
[
2.81352453,
0.79219935,
3.98392841
],
[
-3.55437944,
0.97254687,
-2.57318646
],
[
1.1633426,
1.29369526,
1.27464544
],
[
4.59407739,
2.00846375,
1.1722777
],
[
-2.2030498,
-0.21243594,
-1.64514926
],
[
2.0013945,
0.47744864,
... | [
[
-2.1327710752351146,
-2.5197761717962375,
3.945636356729493
],
[
-2.5197761717962375,
-0.6806632218456472,
-3.173797023404377
],
[
3.945636356729493,
-3.173797023404377,
4.028523730801739
]
] | false | null | null | null | null | null | 6.952397 | 3.136991 | null | CO_1276253724415573992948572 | 12762537244155739929485725947142276304797809737113944127047433661591849253291013271098135096937141099426300726344486574039975037528653253827090906135530683 | 9333641085938547133135317708715062304044281336276302556410999262556133684969383628788147539197552162489801251804539354965864837394225766334378914207562311 | [
[
5.49615,
0,
0
],
[
0,
5.47672,
0
],
[
-2.682601842322305,
0,
7.140730449720741
]
] | [
[
1.69989,
5.22713,
6.11871
],
[
0.995335,
0.231668,
0.86183
],
[
-0.0777912,
2.77299,
4.28383
],
[
2.93123,
2.57614,
2.99169
],
[
0.907149,
4.9063,
5.56224
],
[
1.70328,
0.358157,
1.59017
],
[
0.903314,
3.18509,... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_4461509326195096578551222 | 4461509326195096578551222241017485799988964028423595889799983662782339776044234667887181207250449019922738562174243074509341944246351488280517133677520715 | 2025-04-16T18:44:19 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.597239 | [
[
0.18567254,
-2.08407272,
-0.9760698
],
[
2.52705571,
-0.90571308,
1.23170389
],
[
-1.04177488,
-3.00328513,
0.85435502
],
[
4.63818005,
2.23376035,
1.84743524
],
[
0.23366374,
-0.36596788,
-0.41540224
],
[
-2.25456804,
-0.2954... | [
[
-2.781786172871723,
1.0285701469895894,
-1.626999542643484
],
[
1.0285701469895894,
-1.2012543902265473,
0.38890584719305205
],
[
-1.626999542643484,
0.38890584719305205,
-3.5955999155448053
]
] | false | null | null | null | null | null | 6.223384 | 2.658458 | null | CO_7466763114425642603535733 | 7466763114425642603535733286028037269868606380887718834693466276317002122849730353509987164093093320936606002695179306239739439130379110017614231471560832 | 7713365951265854502699869646103367085516440474378152459052483534824124788658726453805098327148410864517077468908966795362654691870564284944069997978485579 | [
[
5.60504,
0,
0
],
[
0,
5.58522,
0
],
[
-2.7357474624601843,
0,
7.282197044576771
]
] | [
[
1.83773,
5.32425,
6.24631
],
[
0.86155,
0.412999,
0.942186
],
[
-0.117476,
2.8801,
4.46508
],
[
3.13219,
2.57538,
2.98493
],
[
1.01831,
5.06071,
5.58809
],
[
1.67487,
0.57209,
1.88105
],
[
0.859418,
2.91426,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_4459817710464851635036592 | 445981771046485163503659221060953118098137527606735027427873725406675139591498788214639590139267799731612331759091877208245271003906827662557188547589937 | 2025-04-16T16:23:19 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,050.940163 | [
[
-1.78382587,
0.98757035,
-0.603135
],
[
2.00045553,
3.30276271,
3.58033243
],
[
1.7805094,
-2.5119299,
4.95155753
],
[
2.46094594,
1.16659839,
2.33167134
],
[
2.05557692,
-1.63492372,
1.71063348
],
[
-0.06646536,
-0.20231041,
... | [
[
-11.218037608346664,
0.22093072265042218,
-4.498261579471186
],
[
0.22093072265042218,
-1.921737073923917,
1.0638294579797503
],
[
-4.498261579471186,
1.0638294579797503,
4.446430911747944
]
] | false | null | null | null | null | null | 6.243243 | 2.966326 | null | CO_2462687118364921614636752 | 2462687118364921614636752886934153012173381445932160967804811386882658452472164906917388816366682822832494735387048354161610826108490958011277272966537709 | 6000615506247326560603017781850904287810937574522597625536341622446204902914250929330145686762681380074459313985605241654161555092476014108559468260064635 | [
[
5.54033,
0,
0
],
[
0,
5.45766,
0
],
[
-2.70221231581954,
0,
7.208212699770534
]
] | [
[
1.73981,
5.77762,
6.53289
],
[
1.04254,
-0.20052,
0.962105
],
[
-0.129602,
2.69573,
4.1676
],
[
3.0153,
2.67609,
2.57018
],
[
0.874007,
6.16492,
5.77564
],
[
1.94959,
-0.255733,
1.5761
],
[
0.819074,
2.71739,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_1050316027684257427461512 | 10503160276842574274615126499993134055005021312681527739152705386578472949101456451408744071898729094998716224570093771335041257224281886517089224730427894 | 2025-04-17T18:37:27 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,103.58937 | [
[
-3.24573588,
0.73103329,
-5.04722472
],
[
0.82104713,
-0.86873597,
0.87401059
],
[
0.07370507,
2.44670074,
-3.42037427
],
[
-2.1893615,
4.24212023,
1.92297017
],
[
-0.43056147,
-5.87566121,
0.42124019
],
[
0.19122921,
-0.40586... | [
[
1.1036897559405363,
-3.846653144165748,
-2.4753772855167644
],
[
-3.846653144165748,
3.387640060288949,
-1.3395771972512138
],
[
-2.4753772855167644,
-1.3395771972512138,
-8.956724364042614
]
] | false | null | null | null | null | null | 6.045138 | 2.718006 | null | CO_2249058374402626649826921 | 2249058374402626649826921942837693626423763488223079292794646980098610571680350626870731017260843005936252773586527840573403025913312251415660851080897425 | 10124706269225502879289122874342111405761096214497068199602313133174039432920381077538702953647682240980603549888264229796273691135502851132635635270224782 | [
[
7.287,
0,
0
],
[
0,
9.2,
0
],
[
0,
0,
6.688
]
] | [
[
6.68915,
1.40058,
0.302171
],
[
0.312917,
8.05001,
6.46453
],
[
4.06077,
7.77901,
3.6947
],
[
3.14286,
1.16366,
3.12114
],
[
0.388162,
6.16107,
3.28679
],
[
7.15917,
3.38431,
3.37981
],
[
3.08997,
3.11401,
... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS",
"benzene_train_FPS_QE_PBE_TS"
] | null | data/MD/3662/MD_9227642908899945704603662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"} |
PO_1013399122188738854684646 | 10133991221887388546846460808577462731554310654719126825080564466292805837437583453805182119625995152818897120122953538830572638947044043625541488729078353 | 2025-04-16T17:54:05 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.674163 | [
[
0.29377847,
0.20067005,
-2.14153304
],
[
-0.25476094,
0.34237285,
1.06878896
],
[
-2.91708115,
-2.47299079,
-0.45935063
],
[
0.98430042,
-0.11352839,
0.08676731
],
[
0.18433865,
-0.28982386,
0.61778747
],
[
-1.04138896,
0.0197... | [
[
1.4380910381837122,
2.7515726172996735,
-0.464367878429217
],
[
2.7515726172996735,
0.7826678713046956,
4.229757031286152
],
[
-0.464367878429217,
4.229757031286152,
1.111697077423168
]
] | false | null | null | null | null | null | 3.851759 | 1.880585 | null | CO_4528384129660791255384412 | 452838412966079125538441252781991756709536824124272934352694665774091952176629985322252562437341325423555665813425193850044702199858049512587257587821144 | 13307751210424061623608313551882171900637197729527296300651683472568026306467663344371329280242772648049897875384565831896459164510121127561851561890870291 | [
[
5.42839,
0,
0
],
[
0,
5.34739,
0
],
[
-2.6476139419930393,
0,
7.062570298061753
]
] | [
[
1.81511,
4.99013,
6.20288
],
[
1.06623,
0.339395,
0.882597
],
[
-0.0514848,
2.84231,
4.22527
],
[
2.86063,
2.65333,
2.86495
],
[
1.11224,
4.84783,
5.36011
],
[
1.9176,
0.584027,
1.57166
],
[
0.811609,
2.84229,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_1014673832058370269901510 | 10146738320583702699015109015884491488584066053589193530471412130379639434258690498728351985307496671594697258886562398217647259815311068420521463424021649 | 2025-04-16T16:29:32 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,046.910571 | [
[
-1.97743644,
0.96654129,
-3.9638468
],
[
-0.62532235,
-2.12490983,
4.06556585
],
[
2.41812497,
-1.17260551,
-1.64158442
],
[
5.1548208,
6.43771974,
0.56796461
],
[
-3.43420347,
3.26254241,
-1.35258537
],
[
1.02886048,
0.387709... | [
[
-9.130221553943247,
4.426336225822007,
2.8523538618792252
],
[
4.426336225822007,
-0.5837963402664228,
6.8331665829258945
],
[
2.8523538618792252,
6.8331665829258945,
17.604199026528224
]
] | false | null | null | null | null | null | 8.975842 | 3.892862 | null | CO_9669124546057115983717763 | 9669124546057115983717763701434270336821257934581837194563813339088082600226822088425897461262017686059576096457573015887604793539348827020033934263097092 | 8950354801168545708576545764045766377647047444114110002899735122053036620190884484665104254696831844876140597069604571462345817296988388196597993813818372 | [
[
5.5063,
0,
0
],
[
0,
6.5091,
0
],
[
-1.4788635836524346,
0,
6.098450421291189
]
] | [
[
1.53895,
2.9084,
-0.487344
],
[
3.17831,
3.71364,
6.65988
],
[
0.443223,
6.01847,
3.42584
],
[
2.82666,
0.348458,
2.55229
],
[
1.38667,
2.42748,
0.811013
],
[
3.41391,
4.33174,
5.5109
],
[
0.839676,
5.59884,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_4484526111014177416481897 | 448452611101417741648189733288759581029843973720296979169822709669330170811843440612576608665080531794729789047134495442385790497886996204321052122601175 | 2025-04-16T21:23:51 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.185463 | [
[
0.85194075,
1.65777312,
0.80365593
],
[
-0.08712855,
-1.54033562,
-1.74787592
],
[
2.15509665,
-1.08562352,
2.98318424
],
[
0.01738144,
-1.72532451,
0.99054743
],
[
-0.50755755,
0.38219411,
-0.14684913
],
[
0.1526863,
-0.31889... | [
[
-3.4874686152680554,
0.5262882217652395,
-3.512184349872013
],
[
0.5262882217652395,
-1.8344567461604617,
-7.109500674490996
],
[
-3.512184349872013,
-7.109500674490996,
-4.556718371825014
]
] | false | null | null | null | null | null | 3.836979 | 2.062387 | null | CO_1279221935282797182388420 | 12792219352827971823884201842909616319751822238159290577284082555523244169736586664644101519148475020029711981435021506521192785989583182180224627831688428 | 3346250006531172865108392110536008428207351633045859769285770382643734751205954057737602637700934668743337820773106729843126804983296291844868201185730565 | [
[
5.50353,
0,
0
],
[
0,
5.4214,
0
],
[
-2.684260915295641,
0,
7.160326931329058
]
] | [
[
1.67033,
5.22795,
6.35343
],
[
0.968202,
0.172418,
1.10115
],
[
-0.136462,
2.98992,
4.20246
],
[
2.93762,
2.49176,
2.80337
],
[
0.874119,
5.02733,
5.66165
],
[
1.67789,
0.269767,
1.92837
],
[
0.742262,
3.15542,... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_4498277770574708753013105 | 4498277770574708753013105036618996784163271061412123657626749654993300060363119013218365655421576018298992310992690795229839038112858137215905372740220465 | 2025-04-16T21:22:14 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.616407 | [
[
-0.5396961,
0.59587421,
-0.40725749
],
[
-2.5341409,
-0.70486022,
1.38183837
],
[
1.92635554,
1.80662822,
-0.54157866
],
[
6.11419693,
-0.2254033,
-3.77528999
],
[
-1.33874178,
2.0052455,
-1.60481506
],
[
1.00536702,
0.3100725... | [
[
-7.773918225711771,
-5.262216267792935,
-2.90468933908981
],
[
-5.262216267792935,
-6.599724382071499,
-0.11722070520266675
],
[
-2.90468933908981,
-0.11722070520266675,
-2.329513166951301
]
] | false | null | null | null | null | null | 7.189369 | 2.546736 | null | CO_2610539202112242302983938 | 2610539202112242302983938972597848022730636584533867648193364541781570133160958429488419081157075611599199650170425850455921452247761847524072176944750095 | 743298068148313278683208989007583225485701206322667152808186409682576517699898044052236911912383927117364154814231067640589769152190219841824509386785679 | [
[
5.48788,
0,
0
],
[
0,
6.48733,
0
],
[
-1.4739169131684875,
0,
6.0780516333094665
]
] | [
[
1.011,
2.36293,
0.101064
],
[
3.05712,
4.3055,
5.96618
],
[
0.954004,
5.37103,
2.91152
],
[
2.90258,
1.00722,
3.17133
],
[
0.0487816,
2.45271,
1.13968
],
[
4.00959,
4.174,
5.00927
],
[
2.01802,
5.52343,
1.9... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_1015115519656556615468287 | 10151155196565566154682875682580788103427630422450302171533809313609738617582573075592397093694317374141298520904244782941344020837453663139895579499263732 | 2025-04-16T21:23:51 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,049.018671 | [
[
0.12942964,
1.29645586,
-0.37642841
],
[
-0.269182,
0.16471419,
-0.68128243
],
[
1.09849961,
0.32871181,
0.58419085
],
[
-1.82313317,
-1.95262245,
0.33977167
],
[
-1.96096183,
1.07438728,
-0.4771563
],
[
1.02586052,
0.1328978,... | [
[
-3.6118677789630085,
4.156550675686324,
-0.9284772841198453
],
[
4.156550675686324,
-1.991688787872959,
6.528467356906697
],
[
-0.9284772841198453,
6.528467356906697,
-1.711917143575643
]
] | false | null | null | null | null | null | 4.57656 | 2.683162 | null | CO_9004469351364001304032320 | 9004469351364001304032320623612272725301158457050306780816540488899517027777731848667977672226909651494220701343290497580622781493769981437335559862106784 | 1336454052497196127651001744308222440639449023459487483368462377974191556653393153124752915023046301642046356804269167069336929206158172809252662539373405 | [
[
5.522,
0,
0
],
[
0,
5.4396,
0
],
[
-2.69327171802244,
0,
7.184363452171699
]
] | [
[
4.65749,
4.81728,
7.38768
],
[
-0.816824,
0.511662,
-0.248232
],
[
-0.539137,
2.87235,
3.99455
],
[
2.43817,
2.60363,
3.10909
],
[
5.67905,
4.2983,
7.56997
],
[
-1.85297,
0.787996,
-0.605531
],
[
0.538256,
2.90... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_1052675933519270460883957 | 10526759335192704608839573837725893769958103503808567215520606552618776162612445025505791709357530910002474127515869107623561911122392870098534540020639316 | 2025-04-16T17:38:31 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,101.359101 | [
[
1.96083379,
0.11344868,
0.85965895
],
[
2.03078813,
-2.03019729,
-1.21637316
],
[
-0.22344797,
-0.26207624,
1.1234892
],
[
3.053208,
-1.90753223,
0.43101707
],
[
0.73448989,
0.24207948,
1.74083058
],
[
-0.67122478,
0.1911783,
... | [
[
4.319663039568836,
2.0756448151630673,
5.349663699532737
],
[
2.0756448151630673,
4.162404745361716,
-1.0324706855273647
],
[
5.349663699532737,
-1.0324706855273647,
-10.731437731390487
]
] | false | null | null | null | null | null | 6.288711 | 2.322001 | null | CO_5377773142987389650884134 | 5377773142987389650884134860529600047808876762499776441263832391147692576661473132074492215969623896657418640283954689194628126032821951371621755185816697 | 8515399757972874428860703469292664230485881759781843289045935083236863798335440169112358873905544020129089187297813487083820657397626867559244949332370182 | [
[
7.287,
0,
0
],
[
0,
9.2,
0
],
[
0,
0,
6.688
]
] | [
[
6.13074,
0.153618,
-1.16262
],
[
-0.611011,
7.45412,
7.45801
],
[
2.37868,
9.52339,
5.02187
],
[
3.0363,
1.61938,
2.66178
],
[
1.06718,
4.465,
1.71582
],
[
7.72892,
3.48837,
4.27243
],
[
3.83913,
5.88538,
7... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_4525038759985927388403285 | 4525038759985927388403285186686015955772547393032540405799781351215212939696494467330746350407687773628009220488479257987075931589059291176695528471571937 | 2025-04-16T18:34:37 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.911306 | [
[
-2.86202018,
0.99744262,
0.5560676
],
[
0.98427317,
-0.76275738,
1.4288163
],
[
1.64606714,
-1.87325864,
0.29981902
],
[
7.14175901,
0.43615825,
2.47751079
],
[
0.07215752,
0.334658,
-0.23189971
],
[
-0.88913563,
-0.01333323,
... | [
[
0.1377509216724447,
-2.6790383405493357,
-0.6453374124196192
],
[
-2.6790383405493357,
-2.5819417023504205,
2.830801175457803
],
[
-0.6453374124196192,
2.830801175457803,
-3.2511585725384724
]
] | false | null | null | null | null | null | 7.571857 | 2.326563 | null | CO_9354943001949346391008746 | 9354943001949346391008746834766938622081060376584711828818884369985988609537773433987660407523547860409961962015698983727000994720108056567202309926088720 | 2833029403178939184776386793467151992754066420489789753344902125628998562561586545143336024990321081301712518431883749714135591763745908807979856823773792 | [
[
5.49615,
0,
0
],
[
0,
5.47672,
0
],
[
-2.682601842322305,
0,
7.140730449720741
]
] | [
[
1.73901,
5.29061,
6.41183
],
[
1.31677,
0.289571,
0.554192
],
[
-0.192451,
2.86432,
4.26587
],
[
2.66896,
2.57325,
3.00439
],
[
0.768065,
5.06327,
5.96638
],
[
2.25159,
0.420249,
1.17905
],
[
0.841684,
2.7835,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_4552183781584860508018867 | 4552183781584860508018867601813784123508247279701427147854533602751676467245464389004840953896351229045773237857349283963179542232164217558712419234460782 | 2025-04-16T18:13:40 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.746025 | [
[
-2.64194833,
-0.56751827,
2.11068879
],
[
-0.89494015,
1.85791583,
-2.3557487
],
[
1.89737097,
0.63640509,
-1.22505475
],
[
-0.28542341,
0.85661116,
0.6809235
],
[
1.6434207,
2.29556121,
-3.75322735
],
[
1.13711836,
-0.8542398... | [
[
3.311782940717376,
2.453091605317503,
-4.779425905687035
],
[
2.453091605317503,
0.8497507731386538,
-1.791092639664476
],
[
-4.779425905687035,
-1.791092639664476,
3.9525232361048346
]
] | false | null | null | null | null | null | 4.696504 | 2.206124 | null | CO_1319485302336311205955581 | 13194853023363112059555817031180650347531262682986208800017702731133310369614228510554307860615337775356739115494802265273740849915197423555498543651449272 | 11717211160480434825900092253008382902612988760779842546193223607783332873837565265344236218785047270723102046256710567702521084578014912632076411891940771 | [
[
5.48788,
0,
0
],
[
0,
6.48733,
0
],
[
-1.4739169131684875,
0,
6.0780516333094665
]
] | [
[
1.14325,
2.39931,
0.080591
],
[
2.93625,
4.13504,
6.07188
],
[
0.984308,
5.62475,
3.00149
],
[
3.06342,
0.940382,
3.05446
],
[
0.0791774,
2.25247,
1.08874
],
[
3.86335,
4.14645,
5.06098
],
[
1.93304,
5.60177,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_1053472551387747896502644 | 10534725513877478965026447607403115504727388011449938939662630999877113583326924412190070383822682834799301713447018000626588991654311703884697291979500339 | 2025-04-17T18:48:22 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.092621 | [
[
-1.69053207,
2.48131602,
-0.0462827
],
[
-0.50103595,
0.21411281,
-0.43036735
],
[
-0.12930597,
1.0815946,
0.86266688
],
[
0.36768512,
3.10822114,
1.56954234
],
[
1.17993162,
0.49366305,
-2.6064095
],
[
1.32849824,
-5.51475686... | [
[
4.3714436986859955,
1.6669051908645984,
-4.6997764736913705
],
[
1.6669051908645984,
-1.947299032689809,
-1.3354417100188853
],
[
-4.6997764736913705,
-1.3354417100188853,
-0.7509780634509131
]
] | false | null | null | null | null | null | 7.671132 | 2.69207 | null | CO_5613479752232046463368228 | 5613479752232046463368228077409384443178060988943395154200616811650386646898817406171344207608393006493783669612868291061486299003365791967073747477406207 | 6986412856708143850273496597424070098795018989665853058811193680083511063644560410772223338026340475706597150274670785857241312663346370565869999446538040 | [
[
5.46003,
0,
0
],
[
0,
6.4544,
0
],
[
-1.4664344554331223,
0,
6.047195915423822
]
] | [
[
0.935562,
2.22042,
0.118894
],
[
3.01949,
4.24545,
5.91378
],
[
1.0107,
5.47729,
2.93834
],
[
3.06621,
0.857029,
3.07644
],
[
-0.0406804,
2.32848,
1.17836
],
[
4.00378,
4.18559,
4.94404
],
[
1.9352,
5.48537,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/3662/MD_9227642908899945704603662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"} |
PO_1054301020322526581720463 | 10543010203225265817204630557399224790120907957573370909501782076364159810673356037774714007635968008657972482393538642797911776334368955061546016385481596 | 2025-04-16T21:37:22 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.841376 | [
[
1.57008767,
-1.81411682,
-1.32903972
],
[
2.89753253,
0.40283494,
3.3681734
],
[
3.20071713,
3.25283058,
0.30561866
],
[
0.45918223,
0.85618564,
-0.72839148
],
[
-2.23510555,
-0.05758476,
-1.07389183
],
[
-1.23970773,
-0.02824... | [
[
1.7369752257298532,
2.4772539171142838,
-0.30489861681476926
],
[
2.4772539171142838,
-1.2434560981402332,
-3.8305492685169806
],
[
-0.30489861681476926,
-3.8305492685169806,
-0.8215218631940804
]
] | false | null | null | null | null | null | 6.279692 | 2.743187 | null | CO_4501710607912661280372227 | 450171060791266128037222705248193551275746209397896255593041745198624413762477063884910375169605146816016293170528376766731801106409896204009781368361095 | 5569586368363898694872971547207693982091675261145768204391844232321847014130757637860465723617148174601248460302711382454000181604014612408562133439600639 | [
[
5.42112,
0,
0
],
[
0,
5.40195,
0
],
[
-2.645978067301402,
0,
7.043242816129509
]
] | [
[
1.63194,
5.27759,
6.43969
],
[
1.14806,
-0.00532168,
0.678982
],
[
-0.418989,
2.40647,
4.45185
],
[
3.07321,
3.12887,
2.59563
],
[
0.83221,
5.25588,
5.7949
],
[
2.00972,
-0.0131397,
1.5006
],
[
0.328447,
2.4907... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_1016256974359596646808952 | 10162569743595966468089526229929902857405452139730250756484357116288660976884316146951826306220501092831653111137976461542370750220731933360206594000067980 | 2025-04-16T15:18:37 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,053.35051 | [
[
0.52388766,
-0.07150009,
0.13629757
],
[
0.60253414,
-1.48661729,
0.31460236
],
[
0.67875375,
-1.17966217,
0.39070781
],
[
-0.08353877,
1.6489856,
-0.35293289
],
[
0.0048995,
0.4551821,
0.25980544
],
[
0.38880494,
0.42308907,
... | [
[
1.1448445897662112,
-1.4713769338186025,
-0.8070183478916196
],
[
-1.4713769338186025,
4.29821974485954,
-4.686373180538323
],
[
-0.8070183478916196,
-4.686373180538323,
0.902719271542897
]
] | false | null | null | null | null | null | 3.449185 | 1.350346 | null | CO_6065685692382287976224421 | 6065685692382287976224421328370010549978147077330422508886633142960882260660658102462693850201990650690519233725476030757792252832626216117217780463609273 | 1133862923250614076021000622323116040488212771011001122734072792958569162577692884973462418465438631811324698129427623896731251507314587645217413160033639 | [
[
5.522,
0,
0
],
[
0,
5.4396,
0
],
[
-2.69327171802244,
0,
7.184363452171699
]
] | [
[
1.60409,
5.7075,
6.50532
],
[
1.16041,
-0.215691,
0.660265
],
[
-0.287224,
2.54795,
4.46046
],
[
3.06764,
2.90066,
2.76935
],
[
0.666368,
5.75183,
5.95477
],
[
1.99078,
-0.561578,
1.26579
],
[
0.478291,
2.42385... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_4560563901186804588190072 | 4560563901186804588190072345487703019378268295648830099160736024164406281144532045082147612084059932024122595296190570318920673485480900144271342045183626 | 2025-04-16T18:30:32 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.161809 | [
[
-0.0489132,
0.75518367,
2.4300297
],
[
1.16306209,
0.89599713,
2.63630295
],
[
4.72965222,
1.09829212,
-0.11499006
],
[
1.26229462,
1.68316097,
-1.84368709
],
[
0.78101659,
0.13879643,
-0.75595501
],
[
-1.86412762,
-0.74169823... | [
[
-0.2758312536614006,
2.6757644971970906,
-2.4436233034222035
],
[
2.6757644971970906,
2.2734938075507554,
-3.268902360909854
],
[
-2.4436233034222035,
-3.268902360909854,
-4.264109577587448
]
] | false | null | null | null | null | null | 5.363037 | 2.311006 | null | CO_1327820833350788047542415 | 13278208333507880475424155003163592963034463263573520320353602313353470900136790491234289384151321017271291105136925109483793192989043107210617528299822787 | 4874108746036943918439209149888856031335427706295047637168240824629803071382012518084742775055135066535068419890198094406846208034205001167349446624865001 | [
[
5.53291,
0,
0
],
[
0,
5.51334,
0
],
[
-2.7005409508667277,
0,
7.188481978331157
]
] | [
[
1.71533,
5.39432,
6.42321
],
[
1.20634,
0.179574,
0.845646
],
[
-0.341908,
2.88511,
4.38929
],
[
2.9435,
2.63724,
2.89072
],
[
0.664344,
5.1857,
6.14772
],
[
2.06237,
0.323758,
1.74066
],
[
0.761264,
2.82614,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_1056430545909679658133395 | 10564305459096796581333953660131645121503138777198327669062339978622998679302391309818049837492775194986560074586311462999020156315366807784049161724162449 | 2025-04-16T20:03:40 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.65095 | [
[
2.29324207,
-2.01202704,
-0.45048727
],
[
1.38556981,
-0.21923419,
1.75289549
],
[
1.60380487,
2.06994888,
-0.52012614
],
[
2.97116638,
1.49340089,
0.08217583
],
[
-3.95412468,
-0.28499249,
-2.47064826
],
[
-0.37805644,
-0.165... | [
[
-0.3287828008971293,
0.7878304347277814,
3.7571438135586837
],
[
0.7878304347277814,
-7.851727905319196,
-2.607108688803997
],
[
3.7571438135586837,
-2.607108688803997,
-0.0839573961874482
]
] | false | null | null | null | null | null | 6.803293 | 2.916652 | null | CO_8329753922917253772991317 | 8329753922917253772991317358727635212156059004370759414515653704491090661834767780143591125815802041119702102525584759127951709869248801743215846989731697 | 6651666912553198315906043852335334721171424073975733745473476331671569489022634169802400219488079201513179530318247229370039367735609935529241416117676838 | [
[
5.53291,
0,
0
],
[
0,
5.51334,
0
],
[
-2.7005409508667277,
0,
7.188481978331157
]
] | [
[
1.73407,
5.53754,
6.52146
],
[
1.16119,
-0.0168505,
0.709046
],
[
-0.400842,
2.48666,
4.51595
],
[
3.0968,
3.06549,
2.69429
],
[
0.870339,
5.59807,
6.04849
],
[
2.00545,
-0.0573055,
1.45475
],
[
0.437119,
2.538... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_4605033142430889877855547 | 4605033142430889877855547242175652359982189622651140307906994191171959101215471953146202840728788109911344122902053827473190882186835608734472544569786097 | 2025-04-16T21:29:37 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,047.554591 | [
[
-2.61921308,
-2.65607474,
2.54076484
],
[
0.21153913,
-3.66858506,
-5.73821949
],
[
-4.01137675,
-2.70646427,
-2.29330378
],
[
0.24028562,
-2.23567094,
-0.36693435
],
[
-0.49347613,
1.15069791,
0.07125918
],
[
-0.76754117,
-1.... | [
[
-12.208901684356942,
2.439085652478723,
-3.378262418745916
],
[
2.439085652478723,
-9.999854898046197,
-0.5502307763552732
],
[
-3.378262418745916,
-0.5502307763552732,
-10.365816815197148
]
] | false | null | null | null | null | null | 7.102928 | 3.259051 | null | CO_7891021272379360634238306 | 7891021272379360634238306243491758248563483852838429112935661782226181402115467655006344735500524795919573357509596601908240225244592522319507054599792094 | 3164808718399067475601236089186235271455027685758277103142169819401255364654752928396656206369979043447904460287294034248863947069991976116320303936499270 | [
[
5.522,
0,
0
],
[
0,
5.4396,
0
],
[
-2.69327171802244,
0,
7.184363452171699
]
] | [
[
3.18655,
4.83856,
5.85791
],
[
0.221349,
0.865708,
1.41551
],
[
-0.47042,
2.73958,
4.40345
],
[
2.82386,
2.84789,
2.72872
],
[
3.33445,
4.08094,
5.0539
],
[
0.417127,
1.69164,
2.17819
],
[
-0.0235652,
2.77053,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_4605604922500789795308598 | 4605604922500789795308598582167745969816921749089273251858313655421581171589178584358600935084579044460763479002383340597636462635269953543066290061063141 | 2025-04-16T20:17:40 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.99373 | [
[
2.08729663,
-0.53323902,
2.74395431
],
[
-1.30742804,
1.52914669,
-0.42127618
],
[
-0.55078372,
-0.41360221,
0.67128726
],
[
1.18560167,
-0.67101112,
0.8517564
],
[
-2.40322079,
-0.41066472,
-1.82773082
],
[
-0.02249665,
-0.02... | [
[
-6.374305648335156,
-1.4749016546600209,
-5.536324551286664
],
[
-1.4749016546600209,
1.956662322813367,
1.933908154447818
],
[
-5.536324551286664,
1.933908154447818,
-4.717959116622266
]
] | false | null | null | null | null | null | 5.724177 | 2.531306 | null | CO_2183505639779215296060209 | 2183505639779215296060209322794266744760540446439857619866160244698832140855065425279356389659201775066853754712776882061051558743371892321185602570710124 | 6626857372415862561996505031949464697196338268439943118599991566125697936973605384589590963292156176306374599103430957261033933646000094228936096901110241 | [
[
5.50353,
0,
0
],
[
0,
5.4214,
0
],
[
-2.684260915295641,
0,
7.160326931329058
]
] | [
[
1.67432,
5.39518,
6.32969
],
[
1.24735,
0.0997731,
0.859223
],
[
-0.275012,
2.63363,
4.46523
],
[
3.1232,
2.8036,
2.50782
],
[
0.793031,
5.41394,
5.82582
],
[
2.18866,
0.200627,
1.38892
],
[
0.616051,
2.5636,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_1057524860657136597805134 | 10575248606571365978051349580837050662983682320914526194176670989380484474987539207055982393904832532350125019842797286462398744644459050573926772687016573 | 2025-04-16T21:22:40 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.894259 | [
[
0.30830495,
-2.24629191,
2.22306019
],
[
-2.03570897,
3.3877035,
-1.05651476
],
[
0.26575446,
-0.71222875,
-2.11168844
],
[
-6.67695583,
-3.14314291,
0.35940076
],
[
-1.70726764,
0.89758093,
-1.69402852
],
[
2.00587131,
-1.745... | [
[
0.9488763881509783,
1.582985865143173,
0.3067595154781844
],
[
1.582985865143173,
-5.183263484962959,
-0.25509274811051014
],
[
0.3067595154781844,
-0.25509274811051014,
-3.5396501953809647
]
] | false | null | null | null | null | null | 7.388522 | 2.638922 | null | CO_1077750836791747999405148 | 10777508367917479994051480138812966390541097131565112066695026368021562658699144408083211083511427744668102655600506062814384247970439020901825277437008136 | 94748507327086310306487506912664546105680523304871866569643336346725452412201300792357838076210362509418718918342978876644602096760337272034983114813266 | [
[
5.41296,
0,
0
],
[
0,
6.39876,
0
],
[
-1.4537932260496578,
0,
5.995066759285683
]
] | [
[
1.08003,
2.37225,
0.285906
],
[
2.90015,
4.06761,
5.83875
],
[
0.943463,
5.51435,
2.67536
],
[
3.09254,
0.8568,
3.18844
],
[
0.0101032,
2.33341,
1.22859
],
[
3.9001,
4.04169,
4.89979
],
[
1.99343,
5.60932,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_1059734712256782482936321 | 10597347122567824829363214114709419371997354502900230373079147711420660330045482965268223082364444213500157040439484446585799632077644612750071965921212607 | 2025-04-16T17:52:39 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.98089 | [
[
-1.46757826,
0.90784092,
-0.22255014
],
[
4.07096003,
-2.42704207,
-0.53927289
],
[
-2.65384457,
-4.27860291,
0.83252326
],
[
-5.7478691,
0.94288379,
-4.4786834
],
[
2.07748916,
-0.47685523,
1.26086381
],
[
-0.75787356,
0.5554... | [
[
0.8741040354021234,
2.84461813484534,
0.4276530495784583
],
[
2.84461813484534,
5.35271234582268,
1.8415847758483732
],
[
0.4276530495784583,
1.8415847758483732,
3.7497796301308495
]
] | false | null | null | null | null | null | 7.347492 | 2.722274 | null | CO_4813434427235368929556760 | 481343442723536892955676043851013695664508168418884284309889563391531748252506862190960081890957498011646631866110947720043334607808684036166048642541812 | 9120465063139159271355284454729278736105852635236466355499703805504835827596338169527199798455939205374654695917033527830313579060314870519449743047114721 | [
[
5.56015,
0,
0
],
[
0,
5.54049,
0
],
[
-2.713837906249293,
0,
7.223876710673048
]
] | [
[
1.65931,
5.58488,
6.42642
],
[
1.14999,
-0.104594,
0.624087
],
[
-0.271855,
2.77754,
4.52944
],
[
3.11742,
2.892,
2.88937
],
[
0.690016,
5.68689,
5.75933
],
[
2.18076,
-0.208038,
1.0227
],
[
0.432209,
2.56946,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_4640460733625308601235461 | 4640460733625308601235461937614813882767144658606620824927307718585081732823868916438092505686640204546552101692517200070218609560446945667794806973349927 | 2025-04-16T16:55:24 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.498281 | [
[
-1.83597892,
0.81368504,
-2.41629383
],
[
-2.09710591,
-0.57726018,
2.98983903
],
[
-1.12255512,
-0.98317299,
-0.48177323
],
[
6.37208305,
2.25871163,
0.89894748
],
[
-2.70855586,
3.14093124,
-2.95079295
],
[
-0.46849888,
0.27... | [
[
-5.2588387220498065,
-1.8262588512252755,
-3.229331088752789
],
[
-1.8262588512252755,
-0.16828124967230296,
-2.2021598245192515
],
[
-3.229331088752789,
-2.2021598245192515,
1.1678361104767376
]
] | false | null | null | null | null | null | 6.820068 | 2.845552 | null | CO_1040102633296435848703873 | 10401026332964358487038730557896562744089194264896351919794285643923101520115806705370085836666183006716174954743230417834188184457819233849212556711380734 | 1337074438737113017367014688114952811252588792548811570802416874235526196547735856436532999128718053390473652018902314380445082922206840876660677353791534 | [
[
5.48788,
0,
0
],
[
0,
6.48733,
0
],
[
-1.4739169131684875,
0,
6.0780516333094665
]
] | [
[
1.18953,
2.58466,
0.168387
],
[
2.8867,
4.01121,
5.99158
],
[
0.744306,
5.8255,
3.06128
],
[
3.10062,
0.680659,
2.97656
],
[
0.30878,
2.44081,
1.22552
],
[
3.79252,
3.98287,
4.9234
],
[
1.5446,
5.7864,
1.91... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_1059831024377712325135874 | 10598310243777123251358742107914864779092974971091744368504419864086432457288617749774012905989454164248087035593245403779215344447760679348493787252440583 | 2025-04-16T20:36:03 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,049.954675 | [
[
-0.34131921,
1.26221055,
0.80126377
],
[
-0.67469552,
-1.88375389,
0.26912775
],
[
-4.25985313,
2.86254932,
-5.45731223
],
[
-0.8826963,
5.3852488,
0.41047934
],
[
-0.4457878,
0.25431408,
0.54339334
],
[
0.95169753,
-1.0127111... | [
[
2.040629011769161,
-0.21220639592239746,
-0.13433794251669978
],
[
-0.21220639592239746,
-15.724077846877254,
-0.6395912661414556
],
[
-0.13433794251669978,
-0.6395912661414556,
-0.3400057660157179
]
] | false | null | null | null | null | null | 7.491515 | 2.734936 | null | CO_7018917522292056921562036 | 7018917522292056921562036203121708122943296800464377236491783844981984530277398986157887860243537244315707909171277091270565242596370769427090666166395782 | 6143135644088687776989468288487961122429263125462082017567455010577724163035245676160350895690391614292719858464842592393223864994638913858484809022102623 | [
[
5.522,
0,
0
],
[
0,
5.4396,
0
],
[
-2.69327171802244,
0,
7.184363452171699
]
] | [
[
2.68689,
4.49883,
6.33466
],
[
0.806581,
1.27157,
0.659189
],
[
-0.472579,
2.2562,
4.36653
],
[
2.84097,
2.77032,
2.78183
],
[
2.60733,
3.77616,
5.50052
],
[
1.01485,
2.32375,
0.92611
],
[
0.127141,
2.1501,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/3662/MD_9227642908899945704603662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"} |
PO_1061524232776098788664159 | 1061524232776098788664159467218537583687290962508580626881188053846194884371901148112007229246326734790242412537585340335228559625647687998296487079737494 | 2025-04-16T19:03:57 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.686551 | [
[
5.07777123,
0.52702672,
3.04015193
],
[
0.98978921,
-1.03326787,
-0.94249427
],
[
-1.54977081,
-3.30239607,
0.6081772
],
[
1.57779635,
-1.90834676,
2.26955192
],
[
-3.62078823,
0.49709367,
-2.05346964
],
[
-0.46033408,
0.04770... | [
[
-1.4307499975437692,
-7.624517747731603,
-0.03915221674636284
],
[
-7.624517747731603,
-9.761701733011428,
-5.5302506154237525
],
[
-0.03915221674636284,
-5.5302506154237525,
-3.29857426088107
]
] | false | null | null | null | null | null | 5.94172 | 2.541713 | null | CO_6561553325386745232808075 | 6561553325386745232808075450682406308565859634735116994088721001870304587039054586524235197584649902485500091172287866975400637746061088770219122816102869 | 6457931577540795309036820646748751376208386684340776739149174849514841090342050193636512104792283380213475221989455254615049272250435938689672749227870789 | [
[
5.42839,
0,
0
],
[
0,
5.34739,
0
],
[
-2.6476139419930393,
0,
7.062570298061753
]
] | [
[
1.60345,
5.31882,
6.19498
],
[
1.19761,
-0.0137239,
0.760375
],
[
-0.306937,
2.58734,
4.50555
],
[
2.99786,
2.89079,
2.68471
],
[
0.883711,
5.21617,
5.51425
],
[
2.06272,
-0.0722051,
1.45611
],
[
0.570604,
2.39... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_4675427272675366386860227 | 4675427272675366386860227720461657620099090298846546118133194684599022118320710527558384889366015557120791515209028216703213675653774153382088684458706903 | 2025-04-16T21:57:13 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,102.262296 | [
[
-3.76530768,
1.12643003,
-2.17547265
],
[
3.95508473,
-3.59619022,
-0.16546521
],
[
1.21746511,
0.94729195,
0.16125631
],
[
1.40484024,
-2.78428594,
0.06725443
],
[
-1.13793777,
-0.7503158,
-0.3653359
],
[
-0.50115807,
-0.6092... | [
[
-6.31782575485855,
4.221516927683457,
5.051074273750094
],
[
4.221516927683457,
-8.321138202461189,
-7.225559340326734
],
[
5.051074273750094,
-7.225559340326734,
-3.1911466823010026
]
] | false | null | null | null | null | null | 7.325352 | 2.650781 | null | CO_1057830986074286259647375 | 10578309860742862596473759976490569458243454034346018725265436161049178561008220789500031345341661420684257575657776434183291538566884260042579497589262975 | 11860251883442364453799427823522026574224247149371444407203186023907015570574691209011601069575651770355872786362988200869451550439452261100982187932245504 | [
[
7.03552,
0,
0
],
[
0,
8.8825,
0
],
[
0,
0,
6.45719
]
] | [
[
6.68717,
1.43577,
0.264681
],
[
0.384903,
7.58031,
6.36643
],
[
3.75071,
7.51691,
3.33382
],
[
2.86594,
1.34245,
3.06057
],
[
0.515614,
5.78813,
3.12052
],
[
6.70553,
3.19635,
3.3617
],
[
3.08404,
3.02973,
... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/3662/MD_9227642908899945704603662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"} |
PO_4678511453741598988578956 | 4678511453741598988578956205197375331294538147815045545807508439445127174372574063624396383507173749761724755597712332997069290110889924934778086873945969 | 2025-04-17T18:37:27 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.525908 | [
[
0.43354472,
1.0008537,
-0.12038321
],
[
-1.94820144,
0.06109895,
1.15561129
],
[
-3.17592114,
-3.34775009,
-4.33458999
],
[
3.48175912,
2.06724382,
2.88481714
],
[
-5.58112709,
4.78536522,
-4.42492367
],
[
2.52439025,
-1.18940... | [
[
-13.06150043500229,
-2.232780271505568,
0.22423680581416008
],
[
-2.232780271505568,
-0.13657704228471532,
-3.039328363622468
],
[
0.22423680581416008,
-3.039328363622468,
13.149160198531737
]
] | false | null | null | null | null | null | 8.580714 | 3.222468 | null | CO_8610726683662637919883392 | 8610726683662637919883392666719823452427988985076253897156016981253861637848067965538038661204334801311923890418720389292540297327373900513393086821084317 | 9966988186644421384525270024983356857155853496388410772173935707471084610558290207492070707679972327083902339826308381141238362277564212067832555793639108 | [
[
5.46003,
0,
0
],
[
0,
6.4544,
0
],
[
-1.4664344554331223,
0,
6.047195915423822
]
] | [
[
1.17684,
2.44622,
-0.277521
],
[
2.72204,
3.83256,
6.08289
],
[
0.83319,
5.86816,
3.19562
],
[
3.19975,
0.775681,
3.11611
],
[
0.554454,
2.38527,
0.950094
],
[
3.32291,
3.82661,
4.81048
],
[
1.50993,
5.91173,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/3662/MD_9227642908899945704603662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"} |
PO_4682290331983741371020572 | 4682290331983741371020572873807446068068040862111710590771200015564122769992312989998443769522082582411408797463023674234766843512879323498454909637737232 | 2025-04-17T17:45:49 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.396107 | [
[
-3.28987274,
-2.50183421,
-3.27319604
],
[
3.25386494,
-2.44386686,
0.50148743
],
[
-1.59899125,
0.0413341,
-1.39193124
],
[
1.98503945,
-1.57332263,
1.80428029
],
[
1.5694233,
1.47811362,
1.27131406
],
[
-0.57928056,
1.019217... | [
[
10.728198071108638,
-2.439403774085918,
5.5698673339634635
],
[
-2.439403774085918,
4.27817596597088,
-2.245797186354911
],
[
5.5698673339634635,
-2.245797186354911,
4.503559926764119
]
] | false | null | null | null | null | null | 5.272215 | 2.618843 | null | CO_1244368198666594784835361 | 1244368198666594784835361667466272838911586420321599278767131872828656376804035011970695460678570948394210328019495035682771498472229296100054453285585755 | 13343469270377408962978295904527649243515834770902301549723265296711178904296585794361511932985607583959764156715100968586235402289765063812761038894972613 | [
[
5.50353,
0,
0
],
[
0,
5.4214,
0
],
[
-2.684260915295641,
0,
7.160326931329058
]
] | [
[
1.78872,
5.3739,
6.50165
],
[
1.27326,
0.152129,
0.595933
],
[
-0.341798,
2.40164,
4.45314
],
[
2.99761,
2.9504,
2.83869
],
[
0.782568,
5.07626,
5.95228
],
[
2.22131,
0.0222477,
1.16228
],
[
0.557449,
2.09439,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_4699165309831805780055939 | 4699165309831805780055939179574505995175868632477043783352520581910113345833503518114704680231747441259656598855993973189084696770605128855647000463877598 | 2025-04-16T18:07:53 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.362565 | [
[
0.60995383,
-0.39799535,
-0.15705178
],
[
-2.13896631,
4.55488785,
2.36229936
],
[
2.68100365,
-0.69107654,
1.56870236
],
[
1.3387189,
1.68572282,
0.87969865
],
[
0.62074681,
0.15082251,
0.78788452
],
[
0.21745807,
-0.70684769... | [
[
-3.2495797654132876,
1.8353632830282745,
-4.596499594087263
],
[
1.8353632830282745,
11.285708032608055,
-4.10193826212287
],
[
-4.596499594087263,
-4.10193826212287,
-2.0058744525483205
]
] | false | null | null | null | null | null | 8.383347 | 3.146177 | null | CO_1140199753531980843906572 | 11401997535319808439065729886689374819982180994853492712248159366293892863589494255658799407508948206167619849703726581665243483365676694663998623165132290 | 2003500468913834908190899035310260940941012195846735192468117080490441096598929889014381314470014026942702969343973375260681879684982632544301098014247223 | [
[
5.49615,
0,
0
],
[
0,
5.47672,
0
],
[
-2.682601842322305,
0,
7.140730449720741
]
] | [
[
1.78851,
5.47556,
6.4747
],
[
1.41775,
-0.12911,
0.805151
],
[
-0.602176,
2.60713,
4.50107
],
[
2.93976,
2.96113,
2.48038
],
[
0.923048,
5.47121,
5.76368
],
[
2.33668,
0.0192353,
1.36626
],
[
0.164828,
2.33224,... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_1064636137189631653026853 | 10646361371896316530268539551982737492043521050218534126795069078785496227360321473416254038686830857549458694422945555994657792445010807611888886229917538 | 2025-04-17T17:56:16 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,106.766852 | [
[
0.88629327,
0.72969375,
-0.07361611
],
[
-1.27449888,
0.88248521,
-1.01192333
],
[
-0.72304976,
-0.59143931,
1.0369844
],
[
0.21412027,
-2.40765955,
0.06792214
],
[
1.15392001,
0.26600386,
1.29603574
],
[
-0.73952539,
-2.15164... | [
[
3.58771213092942,
1.914269811683511,
-2.533422886258135
],
[
1.914269811683511,
-5.03844047853645,
0.07821747617631551
],
[
-2.533422886258135,
0.07821747617631551,
5.952761607944854
]
] | false | null | null | null | null | null | 3.699899 | 1.531367 | null | CO_4723203276171555602575965 | 4723203276171555602575965661982906296373034780527552159321811382495317600984984013467771859158638329902869672276591031006945479485181529735522932097604917 | 3179542742418878540005521737603370521131916288919551244234589552582761422068239984180506351458249760846017935596428521100038846850621803080083155855380939 | [
[
7.287,
0,
0
],
[
0,
9.2,
0
],
[
0,
0,
6.688
]
] | [
[
6.48298,
0.417788,
-0.776857
],
[
1.07446,
8.57273,
7.74005
],
[
4.47356,
8.11203,
3.27477
],
[
3.37202,
1.51058,
3.09989
],
[
0.0833571,
5.83605,
3.28541
],
[
6.82324,
3.14637,
3.20437
],
[
2.73244,
3.38277,
... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/3662/MD_9227642908899945704603662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"} |
PO_1065731273255910945534885 | 10657312732559109455348854471002693387456411514066361894747640242597413511558669892028597976214413022469660231487506696330571303811467923624386500078029857 | 2025-04-16T16:51:20 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,053.59464 | [
[
-0.39640255,
1.2287862,
-1.04377211
],
[
1.159479,
-1.54160626,
-0.0519507
],
[
-0.59076157,
-0.36929617,
0.1933226
],
[
1.39919435,
2.42428019,
-0.20815659
],
[
0.97661539,
-0.47785667,
0.16086319
],
[
-1.04620926,
1.1831455,... | [
[
-0.213593365830387,
2.066387024346109,
-2.7733454003041986
],
[
2.066387024346109,
3.6804237201293484,
1.1103684806247573
],
[
-2.7733454003041986,
1.1103684806247573,
-0.7008160806512789
]
] | false | null | null | null | null | null | 3.184351 | 1.497638 | null | CO_1147212873249470978101218 | 11472128732494709781012187513441743304984475555432251865005462559792858730466420507743308360542423410305043200662072110825638688708945936731450114057263554 | 9583197295880186579746894316059427795140133320291107794786844886115708013923175064870555855551551581706661490116858360090482831241035136196653521873710816 | [
[
5.522,
0,
0
],
[
0,
5.4396,
0
],
[
-2.69327171802244,
0,
7.184363452171699
]
] | [
[
3.83247,
4.49355,
7.43743
],
[
-1.1488,
0.845742,
-0.0295644
],
[
-0.356757,
3.74846,
3.35065
],
[
3.26543,
1.71478,
3.69432
],
[
4.60724,
3.79144,
7.60576
],
[
-2.03071,
1.39505,
-0.168932
],
[
0.323616,
4.583... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_1065427732370709286026294 | 10654277323707092860262948901724417093790323594203750452660568305214891565431810580672084864880732136074390878096572423676442195009527174104216614574086372 | 2025-04-16T21:43:25 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,092.591512 | [
[
-8.21040938,
-5.7318447,
4.0879018
],
[
-2.63900775,
1.90875942,
0.29578907
],
[
-6.20214541,
-8.5178453,
1.86264975
],
[
2.30810665,
4.08563229,
0.5348709
],
[
7.520134,
-3.11439436,
-2.394143
],
[
-4.43100614,
-0.33206787,
... | [
[
-6.530329863924126,
1.0388799155474417,
11.295479710361933
],
[
1.0388799155474417,
18.841196229957188,
-7.2251728890794675
],
[
11.295479710361933,
-7.2251728890794675,
9.394516614607433
]
] | false | null | null | null | null | null | 10.815535 | 3.926654 | null | CO_3245600635245915399959523 | 3245600635245915399959523728710489212591057260449390889566858580895462230239408125596745243191912765116206330579345244634659567583451410310786327119131082 | 5451869917676508315535844986489702803766826905559461727277205775066131459375973580859246751477123168420670175791361953317101297483772413447794561457623437 | [
[
10.1231,
0,
0
],
[
0,
6.1056,
0
],
[
-0.8931330276769068,
0,
7.016686275220852
]
] | [
[
4.82786,
4.46987,
2.83017
],
[
3.32456,
2.55726,
4.53775
],
[
5.54852,
0.9183,
6.46692
],
[
5.13163,
4.27131,
-0.175647
],
[
3.34802,
4.82888,
3.41929
],
[
4.34211,
2.01141,
3.69152
],
[
6.19206,
-0.271245,
... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_4727437823462318168343581 | 4727437823462318168343581233372576357252490175735919498477272765084660266147889443857087442235066620647828960572014053435545694256264443778501145456556841 | 2025-04-16T18:24:08 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,102.808286 | [
[
-1.4648295,
1.84798932,
1.3987007
],
[
-1.06788881,
-1.52248676,
-3.50867807
],
[
-1.20300702,
0.57688352,
-1.16266485
],
[
2.81416088,
1.16622275,
-1.21519611
],
[
-4.30175622,
3.41312247,
3.47285744
],
[
0.07609491,
-1.17184... | [
[
3.6826660518909233,
-8.536443322145434,
-4.130038063190116
],
[
-8.536443322145434,
1.4583491358986762,
3.50915260825619
],
[
-4.130038063190116,
3.50915260825619,
-1.9191004970684984
]
] | false | null | null | null | null | null | 9.133153 | 2.851295 | null | CO_1296314716158367027162494 | 12963147161583670271624946358520524552062182921265010315986433470483510723560099877978800422301178643818695177878156707143357681348594209838478673580847668 | 212733821465234315206845220912021532445058210361131513409564985102391868186669001796504197745798208969661075155548540131454336684858352191105334312104955 | [
[
10.28912,
0,
0
],
[
0,
6.20573,
0
],
[
-0.9077801416421736,
0,
7.131757827102664
]
] | [
[
3.52077,
3.72597,
3.85288
],
[
5.63374,
2.41481,
2.53774
],
[
5.73076,
0.351438,
6.53624
],
[
4.12919,
5.75346,
0.407009
],
[
4.86157,
3.80648,
4.29427
],
[
4.27844,
2.39748,
2.02469
],
[
4.58071,
0.486867,
... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_4736987892309145010313996 | 4736987892309145010313996853756833081901905407866729582422650139284902685978919270372186565604121789716533532334997069558682805387979402901972219249424253 | 2025-04-16T17:08:25 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,050.823986 | [
[
3.07794022,
-1.37436365,
2.09675187
],
[
-2.24808654,
0.43921555,
-2.07999007
],
[
-2.11906751,
-0.91783044,
2.14249952
],
[
-4.22318122,
-2.75117551,
-1.7345342
],
[
-0.31295531,
1.04602929,
-2.53734913
],
[
1.03178023,
-0.73... | [
[
-5.1792597871226596,
2.736813452261863,
2.7289967088593734
],
[
2.736813452261863,
3.7405976965083774,
3.1381364976823587
],
[
2.7289967088593734,
3.1381364976823587,
-1.5358947524501267
]
] | false | null | null | null | null | null | 8.554005 | 3.404979 | null | CO_7087364315026633230562313 | 708736431502663323056231368908183165720002860696793837110827070968049090977963015749982315667404382544341987854491923413052411043861648863291348917032404 | 4983153545482090806896060117255092708242429357549527270557508654174814778507327746657925970579084632853145476927504980905817677553923758033217664603248289 | [
[
5.41296,
0,
0
],
[
0,
6.39876,
0
],
[
-1.4537932260496578,
0,
5.995066759285683
]
] | [
[
1.06117,
2.29188,
-0.0685046
],
[
2.80923,
3.92388,
5.86321
],
[
0.793311,
5.78531,
2.95769
],
[
3.21644,
0.807249,
3.15171
],
[
0.196671,
2.28326,
1.05195
],
[
3.78498,
4.06932,
4.8292
],
[
1.68548,
5.66446,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/3662/MD_9227642908899945704603662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"} |
PO_1066214221484408340133606 | 10662142214844083401336064718977586593256320831671534457182902247021950753256434926976125256539288957879859288965112950014662040507656761513158497872209251 | 2025-04-16T21:56:50 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,103.5136 | [
[
0.8328953,
0.20708521,
0.24959687
],
[
-1.80805416,
0.57500095,
1.1614824
],
[
2.7796055,
-1.07713142,
-0.91611679
],
[
-1.88165458,
1.55748,
2.53326673
],
[
0.49109914,
0.27172945,
-2.49437749
],
[
5.46426449,
-0.00228725,
... | [
[
-14.865607832513565,
6.417716667019912,
-4.551532962985989
],
[
6.417716667019912,
-8.150263641930998,
-2.2284614446353537
],
[
-4.551532962985989,
-2.2284614446353537,
-6.089340869499789
]
] | false | null | null | null | null | null | 6.095678 | 2.416661 | null | CO_1012494619912221376139944 | 10124946199122213761399448829928235760934758619071153870097096842413484322303572198544689832639959129133351380142567381064606760173965558371058412933441635 | 8230382720310285211207738024275196699199061679796700105201504603440139973508269627790825489054165770515444388887518706070473280551256444019593936054440596 | [
[
10.08924,
0,
0
],
[
0,
6.08518,
0
],
[
-0.8901455215008878,
0,
6.99321564662151
]
] | [
[
3.09926,
3.14717,
4.15273
],
[
5.62945,
2.76877,
3.13352
],
[
5.4356,
-0.069461,
6.03923
],
[
4.13595,
6.21598,
0.583099
],
[
4.1784,
3.04617,
5.05087
],
[
4.43332,
2.91413,
2.29125
],
[
4.25245,
0.133657,
... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_4762312227603723385855095 | 4762312227603723385855095127757468617370470833985108512452879767447360907167957301309592188385347417867826196328182284937331004718422585348002667172408011 | 2025-04-16T15:14:06 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.841629 | [
[
-1.65219717,
-0.1127712,
2.74870237
],
[
-1.88974045,
1.04821704,
-1.94751264
],
[
0.86097098,
-1.78138358,
-3.97242812
],
[
-2.24630091,
0.71547786,
1.80816394
],
[
0.63392038,
2.13877451,
-5.87640194
],
[
-0.15518002,
-1.963... | [
[
-7.61139867171892,
3.3179419947195505,
7.7127250440127515
],
[
3.3179419947195505,
4.804062121695733,
-1.7271179497064104
],
[
7.7127250440127515,
-1.7271179497064104,
2.0799721402825733
]
] | false | null | null | null | null | null | 7.387806 | 3.182394 | null | CO_9910013431202393419789426 | 9910013431202393419789426866883471006260353707483345517221651957179842763894743744135499888483985391931575218630561210882473286544386708485977647731724785 | 10372424896927450136153782038944314488307584433698484755338792546705943577171310736032563086511076693612919753719802635450318262871926377447402603890293622 | [
[
5.48788,
0,
0
],
[
0,
6.48733,
0
],
[
-1.4739169131684875,
0,
6.0780516333094665
]
] | [
[
1.07329,
2.36384,
0.0388187
],
[
2.86446,
4.02789,
5.83839
],
[
0.889509,
5.78588,
3.11074
],
[
3.30861,
0.828298,
3.16796
],
[
0.0933486,
2.43467,
1.15903
],
[
3.81385,
3.9093,
4.76088
],
[
1.82891,
5.76259,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/0770/MD_6128271349992784112950770.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"} |
End of preview. Expand in Data Studio
Cite this dataset
Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE TS benzene test. ColabFit, 2023. https://doi.org/10.60732/de02dca3
Cite this dataset
Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE TS benzene test. ColabFit, 2023. https://doi.org/10.60732/de02dca3This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_23820czfaq24_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
DFT polymorphs PNAS 2022 PBE TS benzene test
Description
Benzene test PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction.
Dataset authors
Venkat Kapil, Edgar A. Engel
Publication
https://doi.org/10.1073/pnas.2111769119
Original data link
https://doi.org/10.24435/materialscloud:vp-jf
License
CC-BY-4.0
Number of unique molecular configurations
1000
Number of atoms
29736
Elements included
C, H
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 4