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DS_3td9plyix4ib_0
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Octopus
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DS_3td9plyix4ib_0
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Octopus
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[
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[
false,
false,
false
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C5H9NO
|
C5H9NO
|
A9B5CD
|
[
"C",
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"O"
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[
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7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
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[
"CHON_3549"
] | null |
data/MD/8305/MD_3844258920615407798638305.json
| null | null | null |
{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}
|
PO_3551418394396055871987806
|
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| 2025-04-17T18:48:22
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,917.192841
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9492893601222242481946172
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[
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[
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[
false,
false,
false
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C6H7NO2
|
C6H7NO2
|
A7B6C2D
|
[
"C",
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"N",
"O"
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[
0.375,
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6,
8,
6,
6,
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6,
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1,
1,
1,
1,
1,
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| 4
| 0
|
[
0,
0,
0
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[
"CHON_4017"
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data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_4016729902479195091337161
|
4016729902479195091337161171919561793012088795233604873468579311721867602264696664763273608949033573925086364977586375289112873280244693452335561210988313
| 2025-04-16T20:48:22
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -4,577.550507
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1088166589148348162975541
|
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[
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[
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[
0,
0,
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[
0,
0,
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] |
[
false,
false,
false
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CHNO
|
CHNO
|
ABCD
|
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.25,
0.25,
0.25
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[
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7,
6,
1
] | 4
| 4
| 0
|
[
0,
0,
0
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[
"CHON_4467"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3550511949897871882982517
|
3550511949897871882982517499282547157867854556603367228694921407378688482478166376807139889358614789271674575603395848191764115683431497984989970919635371
| 2025-04-16T15:42:59
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,808.894405
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1129588598560247936671877
|
11295885985602479366718774043489320274003254730595243522121901161066820376963307795030657416163546224391399261216469380224344974812576473775817047184695922
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[
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[
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],
[
-2.23997538,
-3.79784663,
-2.313023
]
] |
[
false,
false,
false
] |
C6H11NO
|
C6H11NO
|
A11B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3157894736842105,
0.5789473684210527,
0.05263157894736842,
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[
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6,
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6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3445"
] | null |
data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
|
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