Name: CoCrFeNiPd MRL2020
License: CC-BY-4.0

Dataset

CoCrFeNiPd_MRL2020

Name	CoCrFeNiPd_MRL2020
Extended ID	CoCrFeNiPd_MRL2020__Yin-Curtin__DS_4w9gf8dxzskh_0
Description	The dataset for "Origin of high strength in the CoCrFeNiPd high-entropy alloy", containing DFT-calculated values of the high-entropy alloy CoCrFeNiPd, created to explore the reasons behind experimental findings of the increased strength CoCrFeNiPd in comparison to CoCrFeNi.
Authors	Binglun Yin W. A. Curtin
DOI	10.60732/74f33a37 https://commons.datacite.org/doi.org/10.60732/74f33a37 https://doi.datacite.org/dois/10.60732%2F74f33a37 https://doi.org/10.60732/74f33a37 Cite as: Yin, B., and Curtin, W. A. "CoCrFeNiPd MRL2020." ColabFit, 2024. https://doi.org/10.60732/74f33a37. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Co (24.51%) Cr (17.47%) Fe (10.73%) Ni (37.14%) Pd (10.15%)
Number of Configurations	116
Number of Atoms	8,552
Links	https://doi.org/10.24435/materialscloud:2020.0045/v1 https://doi.org/10.24435/materialscloud:2020.0045/v1
Configuration Sets by Name	CoCrFeNiPd_MRL2020_Ni_1e-6 — Configurations of Ni calculated with energy cutoff setting of 1e-6 from CoCrFeNiPd_MRL2020 dataset CoCrFeNiPd_MRL2020_Ni_1e-7 — Configurations of Ni calculated with energy cutoff setting of 1e-7 from CoCrFeNiPd_MRL2020 dataset CoCrFeNiPd_MRL2020_Ni_4e-8 — Configurations of Ni calculated with energy cutoff setting of 4e-8 from CoCrFeNiPd_MRL2020 dataset CoCrFeNiPd_MRL2020_CrFeCoNi — Configurations of CrFeCoNi from CoCrFeNiPd_MRL2020 dataset CoCrFeNiPd_MRL2020_CrFeCoNiPd — Configurations of CrFeCoNiPd from CoCrFeNiPd_MRL2020 dataset CoCrFeNiPd_MRL2020_Ni2Pd — Configurations of Ni2Pd from CoCrFeNiPd_MRL2020 dataset CoCrFeNiPd_MRL2020_NiCoCr — Configurations of NiCoCr from CoCrFeNiPd_MRL2020 dataset
Configuration Sets by ID	CS_4vg8jrxjgwcv_0 CS_x5i9y22kll2f_0 CS_op6lgu3nr82m_0 CS_17ce4lf16rqk_0 CS_8dapeluqilb7_0 CS_xlazccy48lo7_0 CS_kyguvd4llnat_0
Calculated Properties	PO_1329319379580656286992687 PO_1111338962250679921653098 PO_1091570624429961677822762 PO_2069998716252957459676994 PO_6048729689201432411814548 PO_1050217151814445819475817 PO_9671657198876273792741920 PO_9497159403122756457063587 PO_8108978504790565842152423 PO_1215191089419200717653264 PO_1153193036371760801799542 PO_5604346698792011320288967 PO_1172690980753086910179224 PO_9215331982043789739420935 PO_1286953192163579479093189 PO_1964025105740748094880073 PO_3018971561026139342350920 PO_1298354662643241771982389 PO_6141047215857515981159037 PO_6105368120198006113968758 PO_1296819673109058821619814 PO_3799429048875651875858718 PO_5867136388582272155767546 PO_8875058349013810121345598 PO_8560733818470625008247058 PO_2995636447341802364736338 PO_8487541786193851897535886 PO_1052830720272622892933473 PO_3195014371636010218864943 PO_4080086534801395760661589 PO_4521265064618767544846595 PO_1340407934159377159327752 PO_2968700348626089180324959 PO_1282074674681312729211790 PO_5905627848425570574388642 PO_3859602421601028122420253 PO_2510393391645517750503109 PO_6797940669986035708153304 PO_2277639019153989457507020 PO_3810398222240134978907572 PO_1236083395977936093260057 PO_3370027888942007207583091 PO_8503702007982553443912349 PO_1108664983324623114936278 PO_5751013363809699603370382 PO_5239625187741023009317413 PO_1052804338123715157992482 PO_9939763861825489752955230 PO_8820330641135551769526167 PO_1161549818629382644046072 PO_3754697204420672486651389 PO_1340306706662136689046324 PO_3690208063345443994383619 PO_6254392526759692255045073 PO_1005807428699761133101632 PO_1302833811354236299496340 PO_4068534207112952315360452 PO_1161795386545924376522624 PO_6195397481974853906580348 PO_1615436243373148060163003 PO_1049792838104284810320676 PO_6189821460078317899482940 PO_5409960446231127551937581 PO_3001199155209113981802117 PO_1331660745260658707394755 PO_2979007102423086316182900 PO_6330949182727327296939650 PO_7559281679844199213185114 PO_5721540614572732739931202 PO_3152124416642681012364076 PO_4999056824531740906070794 PO_2371924458076500050435085 PO_1262839323152884684356306 PO_3997199855912527680346575 PO_9039878805987752818204822 PO_5121814497631102839958225 PO_1216985666799916053345299 PO_7531889007673229672166161 PO_1896528120284205638570415 PO_1482938125830755020104033 PO_2304520457286954931141301 PO_9005319417560409875028234 PO_3497735196145739907668042 PO_5568880691433504340140293 PO_4268596789691056127784406 PO_1116878279950411747808289 PO_5577893472944234530673063 PO_1277463697350086520318333 PO_1589903740158191797892493 PO_7047881977905154720043986 PO_7609288606048585460430327 PO_4018139281946768663735247 PO_7593118573743761457175618 PO_5305742981407848400371502 PO_1159130398100733528300458 PO_8353150476945494251892507 PO_2885636612261099759496389 PO_9798372293541285591680394 PO_7874017414971114987202333 PO_1121587936064123272126122 PO_2120415571902946649321221 PO_9645780373318735880483386 PO_5373834737465225830104995 PO_6372405786581479073274703 PO_1239202468140078065212929 PO_1010421249207775090193888 PO_2370795158943536937453000 PO_1265678252630892206449127 PO_2445213098934254983225156 PO_1128965167065870040175259 PO_1305896422994520294051137 PO_1211357408967784227260321 PO_8389575010152383710853084 PO_2319486747444709285704190 PO_1175803046523851232662833 PO_7757309307042469134328872
ColabFit ID	DS_4w9gf8dxzskh_0
Files	colabfitspec.json

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