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| 2025-04-16T17:39:34
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
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[] |
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unknown
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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DFT-PBE
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DS_hrt0twm503tr_0
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DFT-PBE
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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DFT-PBE
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unknown
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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PO_1011390781639738227228240
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
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[] |
[] | null | 3.237031
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unknown
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C20H20Na4O16
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C5H5NaO4
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A5B5C4D
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PO_1011310610581428314371220
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
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[] |
[] | null | 2.661352
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unknown
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CO_6753300294190706517917210
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C34H44Cl6N2O6
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C17Cl3H22NO3
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A22B17C3D3E
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
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[] |
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unknown
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CO_1105169618173050141029492
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C8H12Cu4N16
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C2CuH3N4
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A4B3C2D
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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A3B2C2
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
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PO_4454789832313673382891590
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
| null |
[] |
[] | null | 5.575425
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unknown
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CO_1238612885944837812724644
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DS_hrt0twm503tr_0
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C46H52Br4N8O2
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Br2C23H26N4O
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A26B23C4D2E
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[
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data/MD/1373/MD_1805345309678038649141373.json
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PO_4459866230404826524775019
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
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[] |
[] | null | 3.104258
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unknown
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CO_7212223359861280875137033
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C18H12O16Pb4
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C9H6O8Pb2
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A9B8C6D2
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[
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PO_4459443765394761115147401
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
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[] |
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unknown
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[
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true
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C28H16Br4O4
|
BrC7H4O
|
A7B4CD
|
[
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[
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35,
35,
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| 4
| 0
|
[
0,
0,
0
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[
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data/MD/1373/MD_1805345309678038649141373.json
|
data/MD/6938/MD_8358000547050884653186938.json
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PO_4455445864184533736052945
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| 2025-04-16T21:38:17
|
DS_hrt0twm503tr_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | 3.880158
|
unknown
| null | null | null | null | null | null |
CO_8839616760177813585078345
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[
true,
true,
true
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C34H36N4O10
|
C17H18N2O5
|
A18B17C5D2
|
[
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"N",
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[
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| 4
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0
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[
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data/MD/1373/MD_1805345309678038649141373.json
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data/MD/8601/MD_7677092261141012704968601.json
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PO_4465294657111560177512468
|
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| 2025-04-16T21:37:17
|
DS_hrt0twm503tr_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | 2.43141
|
unknown
| null | null | null | null | null | null |
CO_5527835272540836399646589
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[
true,
true,
true
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C14H4Br10
|
Br5C7H2
|
A7B5C2
|
[
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[
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35
] | 28
| 3
| 0
|
[
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0
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[
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data/MD/1373/MD_1805345309678038649141373.json
|
data/MD/0591/MD_2590194588305187679710591.json
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PO_4461890281465509151961163
|
4461890281465509151961163713785217555365918396723645510484510316533917246474587402974024007897816966812824924210464921892861807036969326144504375813282622
| 2025-04-16T21:57:13
|
DS_hrt0twm503tr_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | 2.790369
|
unknown
| null | null | null | null | null | null |
CO_7760786366994880896165414
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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DFT-PBE
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C14H18N2O2
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PO_4463051985841477166658516
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| 2025-04-16T18:49:16
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
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DS_hrt0twm503tr_0
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PO_4464623799590397109260568
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| 2025-04-16T16:32:54
|
DS_hrt0twm503tr_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | 2.273558
|
unknown
| null | null | null | null | null | null |
CO_4955711121532727424349371
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C50H50B2F8O6Ru4Si4
|
BC25F4H25O3Ru2Si2
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A25B25C4D3E2F2G
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[
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| 7
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[
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data/MD/1373/MD_1805345309678038649141373.json
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data/MD/1147/MD_1224299744497301634691147.json
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PO_4471162873137205187143212
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4471162873137205187143212886015051709611838886010096530677742663381625657535697941363496158278814613381198071940339528181571932346929394200043784821108119
| 2025-04-17T18:37:27
|
DS_hrt0twm503tr_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | 2.622137
|
unknown
| null | null | null | null | null | null |
CO_1071224863160079822409656
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10712248631600798224096561838591485678784857127618442548711573426295312009062394034572378471248722364271676512458037881564178834688602229578524921004435835
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[
true,
true,
true
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C28H10F10
|
C14F5H5
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A14B5C5
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[
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[
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[
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data/MD/9278/MD_1239078411871264074969278.json
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PO_4471599957558579634060089
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| 2025-04-16T16:09:51
|
DS_hrt0twm503tr_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | 6.645413
|
unknown
| null | null | null | null | null | null |
CO_2612877109695340103300226
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DS_hrt0twm503tr_0
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DFT-PBE
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PO_4473277562420302758343747
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
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unknown
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
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[] |
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A9B6C4D3
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DS_hrt0twm503tr_0
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DFT-PBE
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C28H22Br4N2
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Br2C14H11N
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A14B11C2D
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PO_1013302657723504289007785
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
| null |
[] |
[] | null | 2.979692
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unknown
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CO_1009669271012770474031732
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C12H4F8O4
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C3F2HO
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A3B2CD
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data/MD/1373/MD_1805345309678038649141373.json
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data/MD/2262/MD_5524698089897213674872262.json
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PO_1013430311342708674393539
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| 2025-04-16T17:47:41
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DS_hrt0twm503tr_0
| 1
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VASP
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DFT-PBE
| null |
[] |
[] | null | 2.612873
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unknown
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CO_1015981460464817151400030
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A21B18C2D2
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PO_1013435733189938285818731
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| 2025-04-16T17:23:23
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
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unknown
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CO_8493367773069036495823388
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PO_1013654437249376749741573
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| 2025-04-16T15:44:08
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
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unknown
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CO_4217760122520447297230004
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DS_hrt0twm503tr_0
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DFT-PBE
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C14H16O6
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C7H8O3
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A8B7C3
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DS_hrt0twm503tr_0
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DFT-PBE
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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DS_hrt0twm503tr_0
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data/MD/1373/MD_1805345309678038649141373.json
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data/MD/2890/MD_3188150510242400895142890.json
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
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[] |
[] | null | 3.233858
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unknown
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CO_2381342231089364089762215
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C6H6N2O3
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A6B6C3D2
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