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[
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[
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[
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[
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[
0.784371,
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[
3.1399,
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3.22527
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[
0.444763,
2.43311,
0.966285
],
[
3.72239,
4.18006,
5.04072
],
[
1.75664,
5.68814,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
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6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_1292348078057481290390494 | 12923480780574812903904947259766410104225194865825235283706847092454687361625164764879990844618506655126810850600171530862567507752214428174085187429622965 | 2025-04-16T16:09:32 | DS_xaq6jwha0a7o_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -12,628.542399 | [
[
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[
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[
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],
[
0.74407007,
-0.378329... | [] | null | null | null | null | null | null | 9.999177 | 2.494259 | null | CO_5530219468405086049215181 | 5530219468405086049215181471563723699421706756158499759114043900118749358594838014307224880962117960042009160862924911246307019606177427356449829652073347 | 12287524297017090418708565762078728535217375274898690120313679734625522005776897260001636053148278078469648751999290274978048218752513473328025688008428911 | [
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[
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[
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[
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[
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[
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[
3.53252,
4.019,
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[
1.805,
5.75739,
1.... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
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6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null | data/MD/0770/MD_6128271349992784112950770.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"} |
PO_1293682394729332968000923 | 12936823947293329680009235097672564575798082192730080248085764039873387918181077731806235513061082233398853776135086461521496843010610354523857598597568875 | 2025-04-16T18:28:24 | DS_xaq6jwha0a7o_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -25,257.970141 | [
[
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[
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0.24388518
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[
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[
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[
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0.50916332,
1.02871629
],
[
0.05691726,
0.20196... | [] | null | null | null | null | null | null | 3.385373 | 1.365378 | null | CO_2227576230418294239105165 | 2227576230418294239105165106136824718777603030569256860030507105755337091161522752102417772041713940270648052521919156584223961645677805496145172029957587 | 13344167414853431371243975911910947047610957013599200311757395698592472697827362791777352779751319503362224122582769062378889714648703214180436084971083027 | [
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0
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[
0,
6.1056,
0
],
[
-0.8931330276769068,
0,
7.016686275220852
]
] | [
[
4.09772,
2.83978,
4.1054
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[
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3.94065,
1.95391
],
[
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[
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0.429568
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[
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[
4.03461,
3.86359,
1.96821
],
[
3.45342,
-0.261953,
... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
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6,
6,
6,
6,
6,
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6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null | data/MD/9662/MD_8722039970351817256879662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"} |
PO_1296798448808687408427896 | 12967984488086874084278962230946134061206492462665192263968888339628988842184184987811558029293076759425289331639668002611517722813355591048499112245103202 | 2025-04-16T15:46:01 | DS_xaq6jwha0a7o_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -12,627.157578 | [
[
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[
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[
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[
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[
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[
-0.96100551,
-0.09777... | [] | null | null | null | null | null | null | 8.456815 | 3.22682 | null | CO_9772512758331611730067997 | 9772512758331611730067997158334767860904965520153979705922347735598525992248965622817717278989460089345826052017783792066541935798307824438436320686552484 | 4715061279929959189827145164472245420712923152305892426043019940433692919016010015798508356371887809264358854653824453754263506750414790140852073579400148 | [
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[
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0
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[
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] | [
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[
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[
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],
[
1.73286,
5.5322,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
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6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_1297242323917087124459778 | 12972423239170871244597780459505401055581757344362213312947965269120446344999176831613919542981739088059845816528897364817114436207370252964097594603713288 | 2025-04-16T21:37:17 | DS_xaq6jwha0a7o_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -25,255.529913 | [
[
-1.76450247,
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],
[
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[
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[
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[
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4.45456664,
0.48363801
],
[
-1.52349845,
-2.612... | [] | null | null | null | null | null | null | 8.549562 | 2.649784 | null | CO_1101869833922775240781097 | 11018698339227752407810972104540464808820980027410912064721891749408372620366077034398886482137757305327901967176537975114002021970170796739702758053125255 | 9922872627852661542392831453991646321357026576541591402983278101223420290893633036282362256886045298485839303625678489689037708930202237931626018408386447 | [
[
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0,
0
],
[
0,
9.12268,
0
],
[
0,
0,
6.63179
]
] | [
[
6.73309,
1.22382,
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[
0.5843,
7.84526,
6.72794
],
[
3.85492,
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3.35465
],
[
3.0007,
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[
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5.70852,
3.14793
],
[
6.85758,
3.13525,
3.45106
],
[
3.23112,
3.41072,
6.... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
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1,
1,
1,
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6,
6,
6,
6,
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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_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null | data/MD/3662/MD_9227642908899945704603662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"} |
PO_7519254077811505041375584 | 7519254077811505041375584087652291647485718679984288420862749714244181370312908443901186602254911298521686518441808362580701668189351596167297933746372997 | 2025-04-16T17:44:41 | DS_xaq6jwha0a7o_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -12,627.81764 | [
[
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],
[
0.71537208,
-0.24453327,
-0.3055495
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[
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[
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[
0.58483469,
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],
[
-1.25657032,
-1.117... | [] | null | null | null | null | null | null | 4.261425 | 2.407749 | null | CO_1373275828805945381267681 | 1373275828805945381267681891659409294203453155527357014354040065587398621232352175850549341367404672990996471383830726358084253925251289708495893506171663 | 5039198981775126902842629820804125332532058622672266570020685518877432637434014435919019165555606128006992389249919714299120477610204040229257469642448807 | [
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0
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[
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6.39876,
0
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[
-1.4537932260496578,
0,
5.995066759285683
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[
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[
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[
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[
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[
3.79398,
4.02395,
4.83708
],
[
1.76546,
5.69502,
... | [
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_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_1299863600942196759468758 | 12998636009421967594687584306819632614838068833111774780981701693649451762112955221507247883810191511327913368449621684268945637981401983307815680794858556 | 2025-04-16T16:09:45 | DS_xaq6jwha0a7o_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -12,628.02509 | [
[
1.49705395,
-2.72552019,
1.89527903
],
[
7.02483259,
-4.1147411,
0.18351673
],
[
1.01432982,
2.99876688,
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[
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[
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],
[
-2.62016509,
1.24713... | [] | null | null | null | null | null | null | 8.143282 | 2.925409 | null | CO_1168080718878617978287724 | 11680807188786179782877248053140347927340334142145462643804689176890384144837731769038927725992913967816553428014999318960828301073551478297588363074711918 | 10341541943256798621377693499676257001627931242687936350048136332672428306569802530150891584759192969849287316105966705095619200959578561121676369903466129 | [
[
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0,
0
],
[
0,
5.34739,
0
],
[
-2.6476139419930393,
0,
7.062570298061753
]
] | [
[
1.71281,
5.47231,
6.03363
],
[
0.970564,
-0.0683973,
0.750072
],
[
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4.59616
],
[
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[
0.972314,
5.44301,
5.28256
],
[
2.04479,
-0.208982,
1.24539
],
[
0.680836,
2.60... | [
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_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null | data/MD/0770/MD_6128271349992784112950770.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"} |
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