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DS_3td9plyix4ib_0
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Octopus
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DS_3td9plyix4ib_0
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DS_3td9plyix4ib_0
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C6H10N2O
|
C6H10N2O
|
A10B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3157894736842105,
0.5263157894736842,
0.10526315789473684,
0.05263157894736842
] |
[
6,
6,
6,
6,
6,
7,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_750"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1014394353171244897620657
|
10143943531712448976206572843346584134656298054201839916486712662381483711529275868482459873825117180229337702578985507758086936256713992403300125864952676
| 2025-04-16T21:52:07
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,819.478512
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5585239559587113139744353
|
558523955958711313974435362052439604073128589736558874945741182213897197334351058739998732129260838993029821150334614372121249546321949446208381484766737
|
8147791044323034488880749511671264052978274111357826861920136784747996306521134951574171825930923634179131187421727276412203386340078201205759243769707499
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.11835154,
1.53029582,
0.16868106
],
[
0.03458485,
0.01125851,
0.04259892
],
[
0.68406738,
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],
[
2.12296901,
0.06196453,
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[
2.71437217,
0.2934113,
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[
0.62684216,
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],
[
1.43145081,
-2.65957587,
-2.47835384
],
[
1.71752401,
-2.85165661,
-1.04307178
],
[
0.84911246,
2.04268224,
0.12048254
],
[
-0.74124498,
1.93110523,
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[
-0.58629131,
1.80138802,
1.11945322
],
[
0.62911233,
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0.87956132
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[
-0.94860836,
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0.12480592
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[
0.14648578,
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[
2.63225445,
0.17722568,
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[
-0.35652256,
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],
[
1.0177877,
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],
[
2.12490051,
-2.07130544,
-3.07243993
],
[
2.55000443,
-2.32560684,
-0.78699764
]
] |
[
false,
false,
false
] |
C6H11NO
|
C6H11NO
|
A11B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3157894736842105,
0.5789473684210527,
0.05263157894736842,
0.05263157894736842
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[
6,
6,
6,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2480"
] | null |
data/MD/8305/MD_3844258920615407798638305.json
| null | null | null |
{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}
|
PO_1014471430073417288216872
|
10144714300734172882168722896286795589468740181190269491734155763306378328865124595397453447414856415746544904546485884396055944612801514794652311170338692
| 2025-04-16T20:58:52
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,786.759902
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1170291214456749189578517
|
11702912144567491895785170032514520865534776460944608061403365210262337643542990624741528740246926667759331023029462848856861998395087752292498474552930309
|
3935264419385530457628202052440585035443668587910034189299636452721307592597927260575180685904948925085210474710285219910714158167876191296534864171501934
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.15816366,
-0.00238283,
0.00275137
],
[
-0.00567035,
1.20012629,
0.00806688
],
[
1.20038029,
1.83172046,
0.00037205
],
[
2.44670904,
1.13209527,
-0.015681
],
[
2.97635193,
0.15180136,
-1.10655188
],
[
4.09978986,
0.26496538,
-0.0363114
],
[
3.84182126,
1.80321897,
-0.02240393
],
[
2.9945715,
0.1354265,
1.05094594
],
[
-0.84922888,
1.92010363,
0.02001502
],
[
1.21410715,
2.83952258,
0.00499143
],
[
2.45555689,
-0.80325926,
-1.18328787
],
[
3.18759947,
0.58673052,
-2.0874718
],
[
5.06833232,
-0.22979309,
-0.04827525
],
[
4.11639015,
2.35497088,
-0.92641467
],
[
4.13171512,
2.34115406,
0.88513355
],
[
3.22246167,
0.55544557,
2.03463875
],
[
2.47495123,
-0.82069564,
1.12196152
]
] |
[
false,
false,
false
] |
C6H9NO
|
C6H9NO
|
A9B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.35294117647058826,
0.5294117647058824,
0.058823529411764705,
0.058823529411764705
] |
[
8,
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4279"
] | null |
data/MD/8305/MD_3844258920615407798638305.json
| null | null | null |
{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}
|
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