colabfit/23-Single-Element-DNPs_RSCDD_2023-Co

PO_1001030069273165640505745

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2025-04-16T16:56:18

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

-215.593323

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true

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CO_1128440221305825808223005

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Co32

Co

A

[ "Co" ]

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32

1

0

[ 0, 0, 0 ]

[ "Co_iter_all_Co_iter0_450_3_mp-102_elastic_B222_dist03_10_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/3042/MD_6994839348631346930393042.json

null

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PO_1000361251254133313999348

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2025-04-16T20:11:35

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

-105.77697

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true

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CO_8761698908344932587584661

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[ true, true, true ]

Co17

Co

A

[ "Co" ]

[ 1 ]

[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]

17

1

0

[ 0, 0, 0 ]

[ "Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_crowdionB2_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1603/MD_1893387634103462169451603.json

null

{"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"}

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PO_1000522569594147582936242

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2025-04-16T18:26:42

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

-88.418251

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true

null

3.839265

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null

CO_5816205472081097941192457

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[ true, true, true ]

Co16

Co

A

[ "Co" ]

[ 1 ]

[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]

16

1

0

[ 0, 0, 0 ]

[ "Co_iter_all_Co_iter2_2_mp-1271679_elastic_B222_dist03_5_1800_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6802/MD_1061199478628841031716802.json

null

{"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"}

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PO_4924227866726000676953767

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2025-04-16T17:19:41

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

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2025-04-16T18:08:08

DS_jt0lax9yd15r_0

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PO_4925198551603451771683891

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2025-04-16T16:05:52

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

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Co32

Co

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32

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null

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data/MD/3042/MD_6994839348631346930393042.json

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PO_4934206787029917770668359

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2025-04-16T17:12:24

DS_jt0lax9yd15r_0

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VASP

DFT-PBE

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Co8

Co

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null

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data/MD/6857/MD_1036163058585410650666857.json

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PO_4936388726829406334962140

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2025-04-16T21:09:01

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

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Co15

Co

A

[ "Co" ]

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1

0

[ 0, 0, 0 ]

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null

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data/MD/6802/MD_1061199478628841031716802.json

null

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PO_4909037118257380144670195

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2025-04-17T18:48:22

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

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Co17

Co

A

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null

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null

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PO_1005743158216622665575944

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2025-04-17T17:45:49

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

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Co15

Co

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/9781/MD_8614748966000713280909781.json

null

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PO_1005666197966045362302821

10056661979660453623028217541593734071765276491480146036025618287126474427614827824268363437564830338693315511430838859954791149684389908700306749593024506

2025-04-16T16:08:30

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

-217.363541

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CO_1699431197877113635409218

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Co32

Co

A

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32

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2291/MD_7937157088987030981692291.json

null

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PO_1005652660221402966396265

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2025-04-16T21:37:22

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

-40.136799

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true

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CO_1030790899877613339802718

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Co8

Co

A

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8

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0

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/3248/MD_6642807180879329290153248.json

null

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PO_1004308329794742970175016

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2025-04-16T15:43:17

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

-111.941544

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Co16

Co

A

[ "Co" ]

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16

1

0

[ 0, 0, 0 ]

[ "Co_iter_all_Co_iter0_450_0_mp-54_elastic_B222_dist03_11_12" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/9781/MD_8614748966000713280909781.json

null

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PO_1004653458183806307155423

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2025-04-16T21:52:07

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

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data/MD/4670/MD_1054558368679942546114670.json

null

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PO_1004166797225339657033897

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2025-04-17T18:16:17

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

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Co8

Co

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null

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data/MD/6857/MD_1036163058585410650666857.json

null

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PO_1005699128813572791840251

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2025-04-17T18:48:22

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

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Co15

Co

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0

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6802/MD_1061199478628841031716802.json

null

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PO_1006103233498598769228326

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2025-04-16T21:30:02

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

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Co8

Co

A

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8

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0

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6857/MD_1036163058585410650666857.json

null

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PO_4948518968788515887181254

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2025-04-17T17:56:16

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

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data/MD/1603/MD_1893387634103462169451603.json

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PO_4964764537035984157502956

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2025-04-16T16:55:31

DS_jt0lax9yd15r_0

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DFT-PBE

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Co32

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PO_4962516862080053828509855

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2025-04-16T18:08:56

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

-109.035233

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PO_4932697736032197686273226

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2025-04-16T20:29:44

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

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Co32

Co

A

[ "Co" ]

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data/MD/0502/MD_4769414187976683966140502.json

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PO_4941368951067501860555129

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2025-04-16T21:12:08

DS_jt0lax9yd15r_0

1

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DFT-PBE

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Co32

Co

A

[ "Co" ]

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32

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null

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null

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PO_4940903887998976541143559

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2025-04-16T16:31:02

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

-113.612923

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Co17

Co

A

[ "Co" ]

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17

1

0

[ 0, 0, 0 ]

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/9781/MD_8614748966000713280909781.json

null

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PO_4942449898485846577478662

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2025-04-16T17:41:42

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

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Co8

Co

A

[ "Co" ]

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8

1

0

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6857/MD_1036163058585410650666857.json

null

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PO_4967904498758529381281799

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2025-04-16T21:29:37

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

-219.393982

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true

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CO_4480284055058492655103564

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Co32

Co

A

[ "Co" ]

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32

1

0

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null

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data/MD/4329/MD_5400386851347773166444329.json

null

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PO_4971189832548988445905528

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2025-04-16T21:29:37

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

-111.177483

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true

null

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CO_1104871053709800373152059

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[ true, true, true ]

Co17

Co

A

[ "Co" ]

[ 1 ]

[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]

17

1

0

[ 0, 0, 0 ]

[ "Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_crowdion_10" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/9781/MD_8614748966000713280909781.json

null

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PO_4971296073492514764376424

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2025-04-16T16:28:45

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

-99.904549

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true

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CO_9899721496922227642342775

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[ true, true, true ]

Co15

Co

A

[ "Co" ]

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15

1

0

[ 0, 0, 0 ]

[ "Co_iter_all_Co_iter0_1800_0_mp-54_vacancies_Vac_0_15" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1603/MD_1893387634103462169451603.json

null

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PO_1008270140248841844564663

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2025-04-16T21:29:37

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

-108.968849

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PO_1008456350762956848050624

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2025-04-17T18:16:17

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

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Co32

Co

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PO_1008558820362374706752360

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2025-04-16T21:51:46

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

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Co32

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PO_1007547068149186600697699

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2025-04-16T17:19:09

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

-214.92186

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Co32

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null

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PO_1007545375117535138242689

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2025-04-16T21:17:22

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

-104.358513

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Co17

Co

A

[ "Co" ]

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17

1

0

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null

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data/MD/1603/MD_1893387634103462169451603.json

null

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PO_1008029774166176505900699

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2025-04-16T16:31:33

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

-106.378929

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Co16

Co

A

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1

0

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data/MD/1603/MD_1893387634103462169451603.json

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PO_1007910615332987180523609

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2025-04-17T18:26:41

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

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[ true, true, true ]

Co16

Co

A

[ "Co" ]

[ 1 ]

[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]

16

1

0

[ 0, 0, 0 ]

[ "Co_iter_all_Co_iter0_1800_2_mp-1271679_elastic_B222_dist03_6_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6802/MD_1061199478628841031716802.json

null

{"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"}

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PO_1007985412982636703954121

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2025-04-16T20:29:09

DS_jt0lax9yd15r_0

1

VASP

DFT-PBE

-113.104889

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true

null

3.811615

0.984314

null

CO_2855582241882353683094451

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[ true, true, true ]

Co17

Co

A

[ "Co" ]

[ 1 ]

[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]

17

1

0

[ 0, 0, 0 ]

[ "Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_crowdion_4" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/9781/MD_8614748966000713280909781.json

null

{"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"}

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Datasets:

colabfit
/

23-Single-Element-DNPs_RSCDD_2023-Co

Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Co. ColabFit, 2023. https://doi.org/10.60732/15bb1dca

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.

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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-Co

23 Single-Element DNPs -- ColabFit

Cite this dataset Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Co. ColabFit, 2023. https://doi.org/10.60732/15bb1dca

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-Co

Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Co. ColabFit, 2023. https://doi.org/10.60732/15bb1dca