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11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.21646,
9.57255,
4.29769
],
[
4.13212,
1.65189,
0.607611
],
[
0.0749502,
4.04428,
3.01621
],
[
2.32511,
7.39326,
1.82844
],
[
1.92839,
10.6285,
3.87218
],
[
1.21139,
0.757946,
1.13557
],
[
2.18236,
4.79255,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_7623847878338925888861190 | 7623847878338925888861190082062311269187606390706632743202385204781480116748651061401536654467348409976561034321657731143373094556256764748989420867071743 | 2025-04-16T17:06:57 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,941.204688 | [
[
-0.64877374,
0.26747203,
-2.30806793
],
[
1.72577317,
0.33526711,
-0.50155186
],
[
-0.49235808,
0.94505727,
-5.77355887
],
[
1.6256004,
0.29446169,
2.62865973
],
[
0.08570842,
0.38868176,
-2.27105372
],
[
2.72170181,
-0.170194... | [] | null | null | null | null | null | null | 6.468111 | 2.644381 | null | CO_2737394929228974129054523 | 2737394929228974129054523453530471768505434410301058441238637320953772863644984861899805850033050012852799601308904650448737760958918502640561532555765323 | 13394649989665552303130793305693920672330696327292397460999960874442498114413488796836089220217081803518667387365179011425670786642065570332762060084242570 | [
[
11.156,
0,
0
],
[
0,
5.8644,
0
],
[
-3.1269364545956546,
0,
4.330822935530932
]
] | [
[
5.3563,
4.8773,
3.52138
],
[
2.4265,
1.06308,
0.803123
],
[
8.34614,
1.69116,
0.867934
],
[
-0.266686,
3.93377,
3.61356
],
[
10.126,
4.20184,
0.614779
],
[
-2.20324,
1.32338,
3.59568
],
[
3.55812,
1.64899,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_1311980601557946333859723 | 1311980601557946333859723934606723162277666195569213933802204552153396451549967430271789998193092111608633258319750883092166538198571391007629573497899043 | 2025-04-16T17:52:40 | DS_h3jymhr74qv4_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,206.370112 | [
[
1.54809525,
-1.84985904,
-3.26027703
],
[
0.83423585,
3.46403012,
-0.98070355
],
[
0.58243709,
-0.31484826,
-0.36790128
],
[
-1.25061285,
1.37999857,
-2.46320003
],
[
-0.03005097,
-0.84206253,
0.12664124
],
[
2.67660485,
-0.90... | [] | null | null | null | null | null | null | 5.349746 | 2.591487 | null | CO_6915014800420114331764792 | 6915014800420114331764792577464881150034672181933699476520482071011783821246552062801724380898024471235693848559689152781583051644758958563099299472628608 | 5060488906980312137918724122604815238642872497373508227237061172943318205673814504417684009350382615229361453331345689361613460138685130225476741404000620 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
4.95061,
3.39466,
0.223601
],
[
1.78519,
2.5337,
1.86207
],
[
0.306333,
5.85233,
3.69135
],
[
6.2548,
1.56917,
5.61382
],
[
2.4719,
4.73665,
1.6788
],
[
1.53084,
0.00997461,
3.58628
],
[
5.6233,
2.54658,
4.... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_test_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
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