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int32 | nelements
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PO_1001679598762571029141461
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| 2025-04-16T17:58:31
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DS_w2ngtxl0ep5d_0
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 8.443373
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O40Si20
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O2Si
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A2B
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[
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data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
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PO_1001883948701498438584213
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| 2025-04-16T16:31:58
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.648294
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O40Si20
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DS_w2ngtxl0ep5d_0
| 1
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VASP
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DFT-PBE
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DS_w2ngtxl0ep5d_0
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VASP
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DFT-PBE
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O40Si20
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O2Si
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A2B
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data/MD/5165/MD_7964639482890510039065165.json
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PO_1001734149472436219782541
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DS_w2ngtxl0ep5d_0
| 1
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VASP
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DFT-PBE
| -458.022414
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DS_w2ngtxl0ep5d_0
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VASP
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DFT-PBE
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O40Si20
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O2Si
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A2B
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data/MD/5165/MD_7964639482890510039065165.json
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PO_1002285848151014795587079
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DS_w2ngtxl0ep5d_0
| 1
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VASP
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DFT-PBE
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DS_w2ngtxl0ep5d_0
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VASP
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DFT-PBE
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CO_5624744087981284993689550
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O40Si20
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O2Si
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A2B
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data/MD/5165/MD_7964639482890510039065165.json
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PO_1000035739282113411874313
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| 2025-04-16T18:44:30
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DS_w2ngtxl0ep5d_0
| 1
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VASP
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DFT-PBE
| -457.374365
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DS_w2ngtxl0ep5d_0
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VASP
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DFT-PBE
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O40Si20
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O2Si
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A2B
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data/MD/5165/MD_7964639482890510039065165.json
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PO_1000176593771062903716676
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| 2025-04-16T15:45:50
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DS_w2ngtxl0ep5d_0
| 1
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VASP
|
DFT-PBE
| -455.316207
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O40Si20
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O2Si
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A2B
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PO_1000125874383259161679397
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DS_w2ngtxl0ep5d_0
| 1
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 9.982981
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CO_7557221536219644336557184
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O40Si20
|
O2Si
|
A2B
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[
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data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
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PO_1000330227647082489013188
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| 2025-04-16T18:06:12
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.129966
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O40Si20
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O2Si
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A2B
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PO_1000331809384225566033696
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DS_w2ngtxl0ep5d_0
| 1
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VASP
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DFT-PBE
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O40Si20
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O2Si
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A2B
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data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
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PO_1000482964969810330047598
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| 2025-04-16T21:13:01
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.144741
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[] | null | null | null | null | null | null | 6.201387
| 2.406938
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CO_9710343931063432443810382
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O40Si20
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O2Si
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A2B
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| 2
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[
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data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
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PO_1000442074801899115999254
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| 2025-04-16T16:47:26
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DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.509986
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[] | null | null | null | null | null | null | 6.722204
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CO_4648934309251058544740897
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O40Si20
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O2Si
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A2B
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DS_w2ngtxl0ep5d_0
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PO_1000738111129471303706040
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DS_w2ngtxl0ep5d_0
| 1
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VASP
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DS_w2ngtxl0ep5d_0
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VASP
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O40Si20
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O2Si
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A2B
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DS_w2ngtxl0ep5d_0
| 1
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VASP
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DFT-PBE
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DS_w2ngtxl0ep5d_0
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VASP
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O40Si20
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O2Si
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A2B
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DS_w2ngtxl0ep5d_0
| 1
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VASP
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DFT-PBE
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DS_w2ngtxl0ep5d_0
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VASP
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O40Si20
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O2Si
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A2B
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DS_w2ngtxl0ep5d_0
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VASP
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DFT-PBE
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DS_w2ngtxl0ep5d_0
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VASP
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O40Si20
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O2Si
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A2B
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data/MD/5165/MD_7964639482890510039065165.json
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PO_1001153514055767400524613
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| 2025-04-16T22:04:30
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DS_w2ngtxl0ep5d_0
| 1
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VASP
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DFT-PBE
| -457.448943
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DS_w2ngtxl0ep5d_0
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VASP
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DFT-PBE
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O40Si20
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O2Si
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A2B
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data/MD/5165/MD_7964639482890510039065165.json
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PO_1002421233161940560900851
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| 2025-04-16T18:03:02
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DS_w2ngtxl0ep5d_0
| 1
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VASP
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DFT-PBE
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O40Si20
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O2Si
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DS_w2ngtxl0ep5d_0
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 6.562039
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CO_1322731079425118892976368
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O40Si20
|
O2Si
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A2B
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[
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data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
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PO_1002663943681157190771055
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| 2025-04-16T17:39:39
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DS_w2ngtxl0ep5d_0
| 1
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VASP
|
DFT-PBE
| -457.199803
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O2Si
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DS_w2ngtxl0ep5d_0
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VASP
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DFT-PBE
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O40Si20
|
O2Si
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A2B
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[
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data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
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PO_1002913112816532296031868
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| 2025-04-16T18:26:51
|
DS_w2ngtxl0ep5d_0
| 1
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VASP
|
DFT-PBE
| -458.709386
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data/MD/5165/MD_7964639482890510039065165.json
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PO_1003183174185038415986696
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| 2025-04-16T21:30:02
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.280969
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[
true,
true,
true
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O40Si20
|
O2Si
|
A2B
|
[
"O",
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[
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| 2
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[
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[
"SIMPLE_NN_SiO2_2746"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Lee, K., Yoo, D., Jeong, W., and Han, S. SIMPLE NN SiO2. ColabFit, 2023. https://doi.org/10.60732/9903bf08
Cite this dataset
Lee, K., Yoo, D., Jeong, W., and Han, S. SIMPLE NN SiO2. ColabFit, 2023. https://doi.org/10.60732/9903bf08This 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_w2ngtxl0ep5d_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
SIMPLE NN SiO2
Description
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
Dataset authors
Kyuhyun Lee, Dongsun Yoo, Wonseok Jeong, Seungwu Han
Publication
https://doi.org/10.1016/j.cpc.2019.04.014
Original data link
https://doi.org/10.17632/pjv2yr7pvr.1
License
GPL-3.0
Number of unique molecular configurations
9997
Number of atoms
599820
Elements included
O, Si
Properties included
energy, atomic forces
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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