colabfit/23-Single-Element-DNPs_RSCDD_2023-Sb

PO_1000293216349658225238923

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2025-04-16T18:24:27

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-17.522631

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data/MD/0201/MD_2164565307674838913500201.json

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PO_1000254824762815810823576

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2025-04-16T21:27:46

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-53.567314

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data/MD/8121/MD_1213582242930949697188121.json

data/MD/0201/MD_2164565307674838913500201.json

null

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PO_1000406519026456365355881

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2025-04-16T18:25:21

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-30.810656

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true

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data/MD/8121/MD_1213582242930949697188121.json

data/MD/6872/MD_9890234894463978372076872.json

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PO_1000938256253563383549506

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2025-04-16T21:28:46

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-189.999115

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PO_1001054220654056853891541

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2025-04-16T21:14:40

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

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PO_1001383683323311327132375

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2025-04-16T16:51:12

DS_z90lfjg88fzo_0

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VASP

DFT-PBE

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PO_1001594871306183686271979

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2025-04-16T20:44:11

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

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Sb48

Sb

A

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data/MD/0984/MD_1175204308310345149590984.json

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PO_1001736571214758721561199

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2025-04-16T20:26:39

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-65.045982

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true

null

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0.702378

null

CO_1096447344843589496970452

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[ true, true, true ]

Sb17

Sb

A

[ "Sb" ]

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17

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data/MD/2054/MD_8723377259784243212242054.json

null

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PO_1002253097936015774450249

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2025-04-16T16:23:19

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-93.422974

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true

null

4.632892

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null

CO_2846906158815300962978939

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[ true, true, true ]

Sb32

Sb

A

[ "Sb" ]

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data/MD/8121/MD_1213582242930949697188121.json

data/MD/0647/MD_3072275598411872336810647.json

null

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PO_1002278139073236026766739

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2025-04-16T21:57:13

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-60.546417

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data/MD/8121/MD_1213582242930949697188121.json

data/MD/9184/MD_5600237606314913062759184.json

null

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PO_1002396695008548973170311

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2025-04-16T21:38:17

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-180.910416

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Sb48

Sb

A

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data/MD/8121/MD_1213582242930949697188121.json

data/MD/7363/MD_5459493309020573908757363.json

null

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PO_1002326293615457934921828

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2025-04-16T16:04:40

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-26.952953

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true

null

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[ true, true, true ]

Sb8

Sb

A

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8

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7380/MD_1531921544206064124007380.json

null

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PO_1002379394853308842328004

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2025-04-16T18:29:47

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-184.658203

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[ true, true, true ]

Sb47

Sb

A

[ "Sb" ]

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data/MD/8121/MD_1213582242930949697188121.json

data/MD/0984/MD_1175204308310345149590984.json

null

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PO_1002414957751945348092748

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2025-04-16T16:08:59

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-97.554848

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[ true, true, true ]

Sb32

Sb

A

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data/MD/1784/MD_6196355602623336221701784.json

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PO_1002547110010116203039351

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2025-04-16T15:45:10

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-62.637093

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true

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PO_1002742728435849360000308

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2025-04-16T15:45:03

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

20.300671

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PO_1003066896486928184203152

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2025-04-16T21:21:56

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-27.211384

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PO_1003287455153296813879939

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2025-04-16T16:26:20

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

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Sb32

Sb

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data/MD/0647/MD_3072275598411872336810647.json

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PO_4917053281826242073281487

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2025-04-17T17:35:57

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-46.494923

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Sb32

Sb

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PO_4918512170153274735901645

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2025-04-16T21:56:50

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-49.090271

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A

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PO_4918833089692413870419025

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2025-04-16T18:56:42

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-93.686012

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Sb32

Sb

A

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data/MD/0647/MD_3072275598411872336810647.json

null

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PO_4902752023836032422203967

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2025-04-16T18:55:36

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-31.485529

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true

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Sb8

Sb

A

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8

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data/MD/6039/MD_1329574950964754993516039.json

null

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PO_4906974533878909506551167

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2025-04-16T17:13:54

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-25.961489

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true

null

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Sb8

Sb

A

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8

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null

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data/MD/7380/MD_1531921544206064124007380.json

null

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PO_4906710450848374118579967

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2025-04-16T18:36:30

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-30.988792

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Sb8

Sb

A

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8

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6039/MD_1329574950964754993516039.json

null

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PO_4913284000948681253070839

4913284000948681253070839303685767443381368063389566207851015930021970870773886560872225952234341919718948722225731004763958437353470270826339734461541227

2025-04-17T17:45:49

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-53.363388

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true

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CO_1332433566086617909285803

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Sb16

Sb

A

[ "Sb" ]

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16

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0

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/9184/MD_5600237606314913062759184.json

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PO_4933240492639114211059539

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2025-04-16T21:28:46

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-4.090614

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true

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Sb

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data/MD/7380/MD_1531921544206064124007380.json

null

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PO_4935411000580318180788283

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2025-04-16T16:34:13

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-97.530525

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true

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Sb32

Sb

A

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data/MD/1784/MD_6196355602623336221701784.json

null

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PO_4931318433164641141222454

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2025-04-16T21:52:07

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-64.476181

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true

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[ true, true, true ]

Sb17

Sb

A

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data/MD/0773/MD_6774213934135675701540773.json

null

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PO_4931168855188379629710876

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2025-04-16T21:22:40

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-26.649746

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true

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Sb8

Sb

A

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8

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data/MD/8121/MD_1213582242930949697188121.json

data/MD/6872/MD_9890234894463978372076872.json

null

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PO_4937162286980254135942413

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2025-04-16T17:15:37

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

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PO_4922214622143388684407306

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2025-04-16T17:52:39

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

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PO_4922589416991144457080421

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2025-04-16T21:09:01

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-63.181347

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PO_1003614169122724040482431

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2025-04-16T20:18:09

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

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PO_1003836709480713357831272

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2025-04-16T18:23:00

DS_z90lfjg88fzo_0

1

VASP

DFT-PBE

-66.050255

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Datasets:

colabfit
/

23-Single-Element-DNPs_RSCDD_2023-Sb

Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Sb. ColabFit, 2023. https://doi.org/10.60732/7980ece8

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

Dataset Name

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Number of unique molecular configurations

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ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

Collection including colabfit/23-Single-Element-DNPs_RSCDD_2023-Sb

23 Single-Element DNPs -- ColabFit

Cite this dataset Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Sb. ColabFit, 2023. https://doi.org/10.60732/7980ece8

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

Dataset Name

Description

Dataset authors

Publication

Original data link

License

Number of unique molecular configurations

Number of atoms

Elements included

Properties included

Usage

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

Collection including colabfit/23-Single-Element-DNPs_RSCDD_2023-Sb

Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Sb. ColabFit, 2023. https://doi.org/10.60732/7980ece8