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PO_1000036943254580911353559
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| 2025-04-16T20:48:21
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DS_t0ec1irmeo59_0
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VASP
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DFT-PBE-D3
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Au
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A
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1000055502197763563918771
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| 2025-04-16T21:43:25
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DS_t0ec1irmeo59_0
| 1
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VASP
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DFT-PBE-D3
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Au16
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A
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1000004399775102148210134
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| 2025-04-16T21:38:17
|
DS_t0ec1irmeo59_0
| 1
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VASP
|
DFT-PBE-D3
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Au12
|
Au
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A
|
[
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[
1
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[
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79,
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79
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| 1
| 0
|
[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
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PO_1000043973450496646114356
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| 2025-04-16T21:37:17
|
DS_t0ec1irmeo59_0
| 1
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VASP
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DFT-PBE-D3
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A31B
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PO_1000023843873264795382140
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DS_t0ec1irmeo59_0
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VASP
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DFT-PBE-D3
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Ag14Au2
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Ag7Au
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A7B
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PO_1000026142288805732200171
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| 2025-04-16T18:26:42
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DS_t0ec1irmeo59_0
| 1
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VASP
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DFT-PBE-D3
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Ag17Au15
|
Ag17Au15
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A17B15
|
[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1000263605439209949283718
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| 2025-04-16T17:32:32
|
DS_t0ec1irmeo59_0
| 1
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VASP
|
DFT-PBE-D3
| -51.066576
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CO_4057191818886058670019788
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Ag12Au4
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Ag3Au
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A3B
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1000202095976210685676670
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DS_t0ec1irmeo59_0
| 1
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VASP
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DFT-PBE-D3
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true
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Ag27Au21
|
Ag9Au7
|
A9B7
|
[
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[
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| 2
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|
[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1000124712015963411051843
|
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| 2025-04-16T16:45:12
|
DS_t0ec1irmeo59_0
| 1
|
VASP
|
DFT-PBE-D3
| -54.309194
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| null | null | null | null | null | 5.932493
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CO_6552223074486342716472988
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Au16
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Au
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A
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1
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1000104250951059270826080
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| 2025-04-16T21:44:51
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DS_t0ec1irmeo59_0
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VASP
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DFT-PBE-D3
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CO_1200092875028885508635207
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Ag13Au3
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Ag13Au3
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A13B3
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| 2
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1000148799863599534464105
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| 2025-04-16T17:36:02
|
DS_t0ec1irmeo59_0
| 1
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VASP
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DFT-PBE-D3
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CO_1026328041837476599727214
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true
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Ag9Au7
|
Ag9Au7
|
A9B7
|
[
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[
0.5625,
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] | 16
| 2
| 0
|
[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1000198076050313870096629
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| 2025-04-16T17:47:41
|
DS_t0ec1irmeo59_0
| 1
|
VASP
|
DFT-PBE-D3
| -49.112095
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| null | null | null | null | null | 0.048564
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CO_9058919866343579314269380
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[
true,
true,
true
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Ag14Au2
|
Ag7Au
|
A7B
|
[
"Ag",
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[
0.875,
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[
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47,
47,
47,
47,
47,
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79,
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] | 16
| 2
| 0
|
[
0,
0,
0
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[
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] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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|
PO_1000101374411048418452616
|
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| 2025-04-16T16:55:27
|
DS_t0ec1irmeo59_0
| 1
|
VASP
|
DFT-PBE-D3
| -121.542448
|
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DS_t0ec1irmeo59_0
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A3B
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1000137864120064821178831
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| 2025-04-16T18:08:08
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DS_t0ec1irmeo59_0
| 1
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VASP
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DFT-PBE-D3
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Ag8Au8
|
AgAu
|
AB
|
[
"Ag",
"Au"
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[
0.5,
0.5
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[
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47,
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47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 2
| 0
|
[
0,
0,
0
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[
"deepmd_set.000_32"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1000104212651468667716523
|
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| 2025-04-16T17:23:25
|
DS_t0ec1irmeo59_0
| 1
|
VASP
|
DFT-PBE-D3
| -60.027625
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| null | null | null | null | null | 0.183593
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CO_8850347524683740792319361
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[
true,
true,
true
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Ag3Au13
|
Ag3Au13
|
A13B3
|
[
"Ag",
"Au"
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[
0.1875,
0.8125
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 2
| 0
|
[
0,
0,
0
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1000100534610328118452241
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| 2025-04-16T17:43:28
|
DS_t0ec1irmeo59_0
| 1
|
VASP
|
DFT-PBE-D3
| -23.489261
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| null | null | null | null | null | 0.744306
| 0.378495
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CO_1083870728578182336396233
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[
true,
true,
true
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Au16
|
Au
|
A
|
[
"Au"
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[
1
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[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
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[
"deepmd_set.000_184"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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|
PO_1000157559269584262761578
|
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| 2025-04-16T16:29:01
|
DS_t0ec1irmeo59_0
| 1
|
VASP
|
DFT-PBE-D3
| -21.546487
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[
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0.805833117561068,
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13.043442458496592
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] | true
| null | null | null | null | null | 1.122824
| 0.745552
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CO_9328354790217257901940032
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] |
[
true,
true,
true
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Au6
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79
] | 6
| 1
| 0
|
[
0,
0,
0
] |
[
"data.039_set.000_76"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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|
PO_1000185764965289545258906
|
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| 2025-04-16T15:09:29
|
DS_t0ec1irmeo59_0
| 1
|
VASP
|
DFT-PBE-D3
| -20.813435
|
[
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2.12182037149211,
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1.9282578599058178
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[
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],
[
3.4352677700979233,
1.75809729862049,
32.616707198018375
]
] | true
| null | null | null | null | null | 3.29772
| 2.112054
| null |
CO_1311316176294720223740175
|
13113161762947202237401753988865156904582100603173857764368882563642639017386678633681425805907132985260880102022402617693465371964331395812356220780909392
|
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|
[
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0
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[
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[
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[
2.591870069503784,
1.6454800367355347,
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]
] |
[
true,
true,
true
] |
Au6
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79
] | 6
| 1
| 0
|
[
0,
0,
0
] |
[
"data.037_set.000_62"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_1000143653598977177872529
|
10001436535989771778725297740754366250518667482824494302753312787464863602825008525437326738210484727558469972682775828814513129758051654494118098803257907
| 2025-04-16T18:36:02
|
DS_t0ec1irmeo59_0
| 1
|
VASP
|
DFT-PBE-D3
| -21.594096
|
[
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0.8382970709372816,
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[
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] |
[
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[
-0.6144024391434385,
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5.970448228845708
]
] | true
| null | null | null | null | null | 2.869451
| 1.991632
| null |
CO_6043353430050109353590526
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Au6
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Au
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A
|
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1
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1000154135580255675860596
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| 2025-04-16T16:21:06
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DS_t0ec1irmeo59_0
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VASP
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DFT-PBE-D3
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Ag16
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Ag
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A
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1000333288690455813576148
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| 2025-04-16T21:56:50
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DS_t0ec1irmeo59_0
| 1
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VASP
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DFT-PBE-D3
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Ag7Au17
|
Ag7Au17
|
A17B7
|
[
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| 2
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1000356742662881725934801
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| 2025-04-16T16:49:28
|
DS_t0ec1irmeo59_0
| 1
|
VASP
|
DFT-PBE-D3
| -24.732815
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CO_3508899491762183369479967
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Ag13Au3
|
Ag13Au3
|
A13B3
|
[
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[
0.8125,
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| 2
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[
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1000415194681358575310214
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| 2025-04-16T16:52:33
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DS_t0ec1irmeo59_0
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VASP
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Ag11Au5
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Ag11Au5
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A11B5
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| 2025-04-16T17:27:47
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DS_t0ec1irmeo59_0
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Au16
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A
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1000441631769800681633881
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| 2025-04-16T21:37:22
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DS_t0ec1irmeo59_0
| 1
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VASP
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DFT-PBE-D3
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Ag7Au9
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Ag7Au9
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A9B7
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1000476867621099464394953
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| 2025-04-16T16:05:18
|
DS_t0ec1irmeo59_0
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VASP
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DFT-PBE-D3
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DS_t0ec1irmeo59_0
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| 2025-04-16T18:45:21
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DS_t0ec1irmeo59_0
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VASP
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DFT-PBE-D3
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AgAu15
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AgAu15
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A15B
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| 2
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1000589844431005631417255
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| 2025-04-16T16:56:16
|
DS_t0ec1irmeo59_0
| 1
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VASP
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DFT-PBE-D3
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Ag10Au22
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DS_t0ec1irmeo59_0
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PO_1000554855158107248496385
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DS_t0ec1irmeo59_0
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VASP
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DFT-PBE-D3
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Ag36Au12
|
Ag3Au
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A3B
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[
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] | 48
| 2
| 0
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[
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0
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1000599734205079693564339
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| 2025-04-16T17:18:32
|
DS_t0ec1irmeo59_0
| 1
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VASP
|
DFT-PBE-D3
| -17.984383
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| null | null | null | null | null | 1.437153
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CO_8445086635314902280985874
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Ag14Au2
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Ag7Au
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A7B
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| 2
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1000592549326607393999409
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| 2025-04-16T16:32:54
|
DS_t0ec1irmeo59_0
| 1
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VASP
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DFT-PBE-D3
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| null | null | null | null | null | 0.117563
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CO_6729963810521182075887786
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[
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true
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Ag9Au7
|
Ag9Au7
|
A9B7
|
[
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[
0.5625,
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| 2
| 0
|
[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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|
PO_1000557346715518966396583
|
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| 2025-04-16T21:29:37
|
DS_t0ec1irmeo59_0
| 1
|
VASP
|
DFT-PBE-D3
| -59.929075
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| null | null | null | null | null | 0.241865
| 0.135079
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CO_6521884125661485952443620
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[
true,
true,
true
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AgAu15
|
AgAu15
|
A15B
|
[
"Ag",
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[
0.0625,
0.9375
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[
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
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] | 16
| 2
| 0
|
[
0,
0,
0
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[
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] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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|
PO_1000531175919178169908004
|
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| 2025-04-16T20:58:52
|
DS_t0ec1irmeo59_0
| 1
|
VASP
|
DFT-PBE-D3
| -105.934925
|
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Ag27Au5
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Ag27Au5
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A27B5
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data/MD/4240/MD_9985399391223336507104240.json
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DS_t0ec1irmeo59_0
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VASP
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DFT-PBE-D3
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Ag32
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Ag
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A
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PO_1000600791521040945189501
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| 2025-04-16T18:16:44
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DS_t0ec1irmeo59_0
| 1
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VASP
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DFT-PBE-D3
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Au12
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Au
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A
|
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1
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| 1
| 0
|
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0
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[
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1000640610872574579555610
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| 2025-04-16T18:59:11
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DS_t0ec1irmeo59_0
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VASP
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DFT-PBE-D3
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CO_1433395980537902372740571
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Ag10Au6
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Ag5Au3
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A5B3
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| 2
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1000615095305040141590562
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| 2025-04-17T17:45:49
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DS_t0ec1irmeo59_0
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VASP
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DFT-PBE-D3
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CO_3663303408569952560151633
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Ag16
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Ag
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A
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| 1
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
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PO_1000704093697104593101588
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| 2025-04-16T17:19:38
|
DS_t0ec1irmeo59_0
| 1
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VASP
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DFT-PBE-D3
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CO_9227784836105460361206976
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Ag16Au16
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AgAu
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AB
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Au12
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Au
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A
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|
End of preview. Expand
in Data Studio
Cite this dataset
Wang, Y., Wang, X., Zhang, L., Xu, B., and Wang, H. AgAu-nanoalloy MSMSE 2021. ColabFit, 2023. https://doi.org/10.60732/a222a0f6
Cite this dataset
Wang, Y., Wang, X., Zhang, L., Xu, B., and Wang, H. AgAu-nanoalloy MSMSE 2021. ColabFit, 2023. https://doi.org/10.60732/a222a0f6This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_t0ec1irmeo59_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
AgAu-nanoalloy MSMSE 2021
Description
Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential.
Dataset authors
Yinan Wang, Xiaoyang Wang, Linfeng Zhang, Ben Xu, Han Wang
Publication
https://doi.org/10.1088/1361-651X/ac4002
Original data link
https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy
License
LGPL-3.0-only
Number of unique molecular configurations
51702
Number of atoms
1186478
Elements included
Ag, Au
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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