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string | configuration_metadata
string | property_metadata
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| 2025-04-16T16:49:26
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
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[] |
[] | null | 3.759761
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unknown
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data/MD/1373/MD_1805345309678038649141373.json
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data/MD/4774/MD_1279025217420059642594774.json
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PO_1001897701142606976360035
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| 2025-04-16T21:14:40
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
| null |
[] |
[] | null | 2.0559
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unknown
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DS_hrt0twm503tr_0
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C48H58O4P2Se4Sn2
|
C24H29O2PSe2Sn
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A29B24C2D2EF
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[
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PO_1002284290264845958403863
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| 2025-04-16T17:16:57
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DS_hrt0twm503tr_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | 3.156712
|
unknown
| null | null | null | null | null | null |
CO_1284580778419233042647832
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C16H12F8O12
|
C4F2H3O3
|
A4B3C3D2
|
[
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PO_1002215607922735607707683
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| 2025-04-16T20:10:30
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DS_hrt0twm503tr_0
| 1
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VASP
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DFT-PBE
| null |
[] |
[] | null | 3.388024
|
unknown
| null | null | null | null | null | null |
CO_1298257752955022113788013
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C32H26Cl2
|
C16ClH13
|
A16B13C
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[
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data/MD/1373/MD_1805345309678038649141373.json
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data/MD/5760/MD_5984125535410122233155760.json
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PO_1002205145578827299282270
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| 2025-04-16T20:04:47
|
DS_hrt0twm503tr_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | 3.104577
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unknown
| null | null | null | null | null | null |
CO_3859793710858917592335642
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C32H28N12O8
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A8B7C3D2
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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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VASP
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DFT-PBE
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[] |
[] | null | 3.5322
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unknown
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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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unknown
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C24H60Al3K3
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AlC8H20K
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A20B8CD
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DS_hrt0twm503tr_0
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DFT-PBE
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[] |
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C46H50Cl2N6Rh2
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C23ClH25N3Rh
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A25B23C3DE
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PO_1000182258565300802305565
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
| null |
[] |
[] | null | 2.278992
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unknown
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DS_hrt0twm503tr_0
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DFT-PBE
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C16H24N4O6
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PO_1000513871894920755787762
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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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true
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C60H32B2Cl2N12O6S2
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BC30ClH16N6O3S
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A30B16C6D3EFG
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[
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[
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data/MD/1373/MD_1805345309678038649141373.json
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data/MD/7737/MD_9809710690637091102567737.json
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PO_1001178827247119883037863
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DS_hrt0twm503tr_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | 2.50445
|
unknown
| null | null | null | null | null | null |
CO_8849843263425811004349944
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true,
true,
true
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C24H28Cl4
|
C6ClH7
|
A7B6C
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[
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[
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data/MD/7841/MD_6904429070542266447077841.json
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PO_1001287633396341059976227
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| 2025-04-16T16:30:42
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
| null |
[] |
[] | null | 3.214988
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unknown
| null | null | null | null | null | null |
CO_8297373361156964816562287
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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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VASP
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DFT-PBE
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[] |
[] | null | 3.823768
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unknown
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CO_2972879034241112682311879
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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/3524/MD_9861638819689332108403524.json
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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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DFT-PBE
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DS_hrt0twm503tr_0
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| 2025-04-16T16:24:36
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DS_hrt0twm503tr_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | 2.456164
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unknown
| null | null | null | null | null | null |
CO_8714749152060835519008608
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C28H20I4N4
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C7H5IN
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A7B5CD
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PO_4923116059592994659761826
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| 2025-04-16T16:30:02
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DS_hrt0twm503tr_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | 1.770996
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unknown
| null | null | null | null | null | null |
CO_2425884556444625896326377
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C18H20Cl4N4
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C9Cl2H10N2
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A10B9C2D2
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| 2025-04-16T20:37:32
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
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[] |
[] | null | 2.510866
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unknown
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CO_4513170726636778256497746
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C26H24O4S4
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C13H12O2S2
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A13B12C2D2
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| 2025-04-16T20:32:46
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DS_hrt0twm503tr_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | 2.66503
|
unknown
| null | null | null | null | null | null |
CO_6614619480673498564853900
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C60H40Br4N4
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BrC15H10N
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A15B10CD
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[
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[
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data/MD/1373/MD_1805345309678038649141373.json
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data/MD/0140/MD_3758608767821447031480140.json
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PO_4906709589237925367153495
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| 2025-04-16T18:33:38
|
DS_hrt0twm503tr_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | 0.571483
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unknown
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CO_1092386078778697685368167
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C30H22N6
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C15H11N3
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A15B11C3
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data/MD/1373/MD_1805345309678038649141373.json
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data/MD/3458/MD_1332812995301572351263458.json
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PO_4906476490752795894162891
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| 2025-04-17T17:35:57
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DS_hrt0twm503tr_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | 2.990812
|
unknown
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CO_1131295080435441332611884
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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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VASP
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DFT-PBE
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[] |
[] | null | 4.972932
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| 2025-04-16T21:51:46
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
| null |
[] |
[] | null | 2.44234
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unknown
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CO_2331380251041133157239799
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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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C12H10Cl2N4
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C6ClH5N2
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A6B5C2D
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data/MD/1373/MD_1805345309678038649141373.json
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data/MD/2343/MD_3971344329096541348542343.json
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DS_hrt0twm503tr_0
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DFT-PBE
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C8H18O12U
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A18B12C8D
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PO_4938239209836333261040056
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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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DFT-PBE
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C36H48N4O8
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C9H12NO2
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A12B9C2D
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DS_hrt0twm503tr_0
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DFT-PBE
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C14H10O4Sn
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A14B10C4D
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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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VASP
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DFT-PBE
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[] |
[] | null | 3.534363
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unknown
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PO_4936165031926406664857208
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| 2025-04-16T20:35:19
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DS_hrt0twm503tr_0
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VASP
|
DFT-PBE
| null |
[] |
[] | null | 2.670077
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unknown
| null | null | null | null | null | null |
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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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[
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true,
true
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C28H48O16
|
C7H12O4
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A12B7C4
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[
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data/MD/1373/MD_1805345309678038649141373.json
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data/MD/5555/MD_5818639102920605630555555.json
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PO_1005542198221010239136603
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
| null |
[] |
[] | null | 1.448481
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unknown
| null | null | null | null | null | null |
CO_1227628714988860619187307
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C40H44Cl4N8Pt4
|
C10ClH11N2Pt
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A11B10C2DE
|
[
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[
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data/MD/1373/MD_1805345309678038649141373.json
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data/MD/4507/MD_4342305121279777729834507.json
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PO_1004062255719351115493688
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DS_hrt0twm503tr_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | 2.401746
|
unknown
| null | null | null | null | null | null |
CO_1099713808909809361363406
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C40H46Cl2N4O2
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C20ClH23N2O
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A23B20C2DE
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PO_1004011511260539251011941
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
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[] |
[] | null | 4.130254
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unknown
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C38H48Br4O6
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Br2C19H24O3
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A24B19C3D2
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PO_1004413796961495549060010
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
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[] |
[] | null | 0.881637
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unknown
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CO_4015126265431251228077917
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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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VASP
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DFT-PBE
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[] | null | 2.646747
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unknown
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PO_1003827042235221654758104
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
| null |
[] |
[] | null | 3.583291
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unknown
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data/MD/2005/MD_3117195878457248589742005.json
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DS_hrt0twm503tr_0
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VASP
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DFT-PBE
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[] |
[] | null | 1.851103
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unknown
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