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PO_1002000810982088893677765
10020008109820888936777658350434105339913271331197379679352478845446671094610602726162112292712091316214162747745855134630568975721272571518186099107282206
2025-04-16T16:07:25
DS_0gyf3srv7xh7_0
1
SIESTA
DFT-GGA
-10,508.53418
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[ true, true, true ]
Ge32Te32
GeTe
AB
[ "Ge", "Te" ]
[ 0.5, 0.5 ]
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[ "data.010_set.000_126" ]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/6006/MD_2098417955611410094286006.json
null
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PO_1002569675954501506423217
1002569675954501506423217454734115323122656294846132310754622610742635057781399703206277072044608043771678056475931660353248405474350229182768385772600362
2025-04-16T17:59:53
DS_0gyf3srv7xh7_0
1
SIESTA
DFT-GGA
-10,512.714844
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GeTe
AB
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/1872/MD_6174735605127283423171872.json
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PO_1002576653043094755379990
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2025-04-16T19:57:47
DS_0gyf3srv7xh7_0
1
SIESTA
DFT-GGA
-10,510.828125
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/1516/MD_1252772578805663917681516.json
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PO_1002858409796131441572908
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2025-04-16T21:27:46
DS_0gyf3srv7xh7_0
1
SIESTA
DFT-GGA
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GeTe
AB
[ "Ge", "Te" ]
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/1228/MD_9148165472354844210901228.json
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PO_1001012806430384617089620
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2025-04-17T17:45:49
DS_0gyf3srv7xh7_0
1
SIESTA
DFT-GGA
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/4674/MD_9111574243299128283224674.json
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PO_1001161137454410412162418
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2025-04-16T18:36:58
DS_0gyf3srv7xh7_0
1
SIESTA
DFT-GGA
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/3253/MD_6009018708930158190973253.json
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2025-04-16T21:43:25
DS_0gyf3srv7xh7_0
1
SIESTA
DFT-GGA
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/4412/MD_1025253960163214957634412.json
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PO_1000195769691483156993110
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2025-04-17T18:37:27
DS_0gyf3srv7xh7_0
1
SIESTA
DFT-GGA
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/3318/MD_2472453307693226556513318.json
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2025-04-16T15:44:13
DS_0gyf3srv7xh7_0
1
SIESTA
DFT-GGA
-10,492.9375
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Ge32Te32
GeTe
AB
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/2850/MD_2951486663134347057222850.json
null
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PO_1000363995631528680958671
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2025-04-17T18:16:17
DS_0gyf3srv7xh7_0
1
SIESTA
DFT-GGA
-10,495.710938
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Ge32Te32
GeTe
AB
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/7762/MD_2008974450860123910817762.json
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PO_4902477237282537042172392
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2025-04-16T20:18:47
DS_0gyf3srv7xh7_0
1
SIESTA
DFT-GGA
-10,500.59668
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Ge32Te32
GeTe
AB
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/0344/MD_8705414412467273396410344.json
null
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PO_4902401834353464760254048
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2025-04-16T18:28:20
DS_0gyf3srv7xh7_0
1
SIESTA
DFT-GGA
-10,494.141602
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AB
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/3179/MD_1155699082819062970033179.json
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PO_4902047547271703196964645
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2025-04-16T21:43:16
DS_0gyf3srv7xh7_0
1
SIESTA
DFT-GGA
-10,492.56543
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[ true, true, true ]
Ge32Te32
GeTe
AB
[ "Ge", "Te" ]
[ 0.5, 0.5 ]
[ 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
64
2
0
[ 0, 0, 0 ]
[ "data.026_set.000_177" ]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/3991/MD_1235120738392638125943991.json
null
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End of preview. Expand in Data Studio

Cite this dataset Mo, P., Li, C., Zhao, D., Zhang, Y., Shi, M., Li, J., and Liu, J. NVNMD GeTe. ColabFit, 2023. https://doi.org/10.60732/c741fb0f

This dataset has been curated and formatted for the ColabFit Exchange

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https://materials.colabfit.org/id/DS_0gyf3srv7xh7_0

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Dataset Name

NVNMD GeTe

Description

Approximately 5,000 configurations of GeTe used in training of a non-von Neumann multiplication-less DNN model.

Dataset authors

Pinghui Mo, Chang Li, Dan Zhao, Yujia Zhang, Mengchao Shi, Junhua Li, Jie Liu

Publication

https://doi.org/10.1038/s41524-022-00773-z

Original data link

https://github.com/LiuGroupHNU/nvnmd

License

LGPL-3.0

Number of unique molecular configurations

5025

Number of atoms

321600

Elements included

Ge, Te

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. If cs/ 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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