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] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_7524014130702879477782468 | 752401413070287947778246882898128591302115960145304526436328335759515609281173922376375847171655038779961965638842751307948373074402652477966044756604242 | 2025-04-16T21:21:56 | DS_ech19sh1koj4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -25,254.408308 | [
[
-1.09880746,
0.68393312,
-1.33214796
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[
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-0.44543753,
0.21684486
],
[
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],
[
-2.34038839,
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1.05697314
],
[
-1.46134258,
1.22748718,
-1.46080806
],
[
1.49712268,
-3.16... | [] | null | null | null | null | null | null | 5.287962 | 2.467969 | null | CO_1047012800870346329023810 | 10470128008703463290238109602243660278079428756173350027572657471490617038507598175756577330018082977200792522807938378256286757590338476058042310907521755 | 4215740785266810664875770862741467233788428122134368706111683773110929964795655658034106511488404559107905095010655816782584300757820485200519601502037999 | [
[
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[
0,
9.2,
0
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[
0,
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6.688
]
] | [
[
6.69208,
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[
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6.62622
],
[
4.02183,
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[
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[
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],
[
6.66152,
3.33994,
3.47634
],
[
3.10477,
3.07357,
6.6... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
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6,
6,
6,
6,
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6,
6,
6,
6,
6,
6,
6,
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1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_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_1297726955655461589618536 | 12977269556554615896185361560302435647145411799367525453028247389096978675761416206887440191708708858947223618064157865985897619217225905660496655277285945 | 2025-04-17T18:26:41 | DS_ech19sh1koj4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -12,627.543487 | [
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[
-2.32721344,
-1.38156263,
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[
4.90206468,
-0.09378079,
2.31956554
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[
-3.20999293,
-2.37572721,
-1.44067486
],
[
-1.94030748,
0.15604834,
-1.5544036
],
[
1.17214291,
-0.07... | [] | null | null | null | null | null | null | 7.141521 | 3.189873 | null | CO_1167123502111525655292596 | 11671235021115256552925968073757889943867384153339778321616373557165880320592960763927500421613218562167799582208050662064865433081614595818564581051663374 | 12874432124849985380196121823573648648231803000312205595713062048298128198901600705253420173149590539802236333849554452040856160964773329030390504141841717 | [
[
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0
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[
0,
5.4396,
0
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[
-2.69327171802244,
0,
7.184363452171699
]
] | [
[
1.93462,
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6.17846
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[
0.967633,
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[
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4.31871
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[
3.01343,
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2.75557
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[
1.33273,
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5.4127
],
[
1.57182,
0.280711,
1.87016
],
[
0.718098,
2.81961,
... | [
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_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_1303732756674403344336305 | 13037327566744033443363059218613389086861233733185732341579616200610870383958253577942989458593197880724048722165773104982873341813084159230316609220938695 | 2025-04-16T16:06:34 | DS_ech19sh1koj4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -12,628.305462 | [
[
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-0.70660967
],
[
0.18757355,
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2.94015868
],
[
1.85967699,
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3.83329221
],
[
1.64198636,
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],
[
-3.39468362,
-0.00366606,
1.24768783
],
[
3.45365525,
-0.10582... | [] | null | null | null | null | null | null | 5.556335 | 2.698776 | null | CO_5178709567674317980722329 | 5178709567674317980722329553364186903587029996614830526680984549908973688326405845481338397529548853134468754178429167113074649466026714384583748334661757 | 742226906791801427002342103364246674785554197857250104609297943097895400239865483430863774378592082349167503397626958021636095005772069303998833848482414 | [
[
5.5063,
0,
0
],
[
0,
6.5091,
0
],
[
-1.4788635836524346,
0,
6.098450421291189
]
] | [
[
1.10164,
2.39549,
0.0199054
],
[
2.88472,
3.95619,
5.86751
],
[
0.837606,
5.84802,
3.05914
],
[
3.246,
0.862382,
3.21439
],
[
0.252196,
2.46464,
1.08126
],
[
3.70835,
3.89468,
4.83418
],
[
1.81082,
5.84139,
... | [
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_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_1304652713193896581167318 | 13046527131938965811673180122867096859754690569167177212641757336932079112962565106996048712091307063468662684796649612386431129911974520788704033969700584 | 2025-04-16T17:17:12 | DS_ech19sh1koj4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -12,627.376284 | [
[
0.25733787,
-1.86039503,
-0.58888737
],
[
-0.47435629,
-0.90683797,
2.17481275
],
[
0.28989597,
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-1.09210059
],
[
0.53993421,
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0.03749403
],
[
-1.22686561,
-2.09612549,
2.41107575
],
[
1.0980479,
-0.9317... | [] | null | null | null | null | null | null | 5.42867 | 2.429948 | null | CO_7108346955321083531678849 | 7108346955321083531678849956903283385882349062817647539070062121876514516001901958085801512872981034934079909516836305523360004108867197030611623749800996 | 12071390988173357365959522352571309080035981157824820645627848271867691922117138557351286757553612981296539663014982421319229375099930762745037081541181579 | [
[
5.5063,
0,
0
],
[
0,
6.5091,
0
],
[
-1.4788635836524346,
0,
6.098450421291189
]
] | [
[
1.22005,
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0.0693265
],
[
2.83695,
3.94124,
6.09318
],
[
0.792936,
5.74071,
2.93147
],
[
3.20728,
0.687881,
3.07594
],
[
0.422273,
2.57631,
1.19141
],
[
3.72253,
4.12854,
5.0975
],
[
1.72765,
5.69896,
... | [
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_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_1307994521111633445270466 | 13079945211116334452704660351560425449637072300677366483108401194248061110197599520856365286170254424552057003973703138774786349536138009154838774001727672 | 2025-04-16T22:04:30 | DS_ech19sh1koj4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -12,628.181219 | [
[
-0.17755557,
-0.76806498,
1.75296212
],
[
-0.51359239,
-0.79057296,
2.91903393
],
[
3.05072924,
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-0.37486904
],
[
-3.4684508,
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1.81741176
],
[
-0.63252192,
0.18448461,
0.36635984
],
[
2.45351632,
-3.009... | [] | null | null | null | null | null | null | 5.000709 | 2.365724 | null | CO_3703358037081044035494791 | 370335803708104403549479170152939196601287915460128124276546578261304408856094075921482659017225252550110024561919578564720683137243682026440188307153092 | 8261940738048480807563056711370881504373517185650300754192357795116562528539340592539103741637045733452412153170971969550285105694909645387503807579449932 | [
[
5.5063,
0,
0
],
[
0,
6.5091,
0
],
[
-1.4788635836524346,
0,
6.098450421291189
]
] | [
[
1.09876,
2.36454,
-0.0104108
],
[
2.80487,
3.99493,
5.83987
],
[
0.873764,
5.84596,
3.10998
],
[
3.26185,
0.831198,
3.15456
],
[
0.13818,
2.41612,
1.06081
],
[
3.68203,
3.89191,
4.79693
],
[
1.82894,
5.7623,
... | [
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_AIMS_PBE0_MBD"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
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