Name: JARVIS EPC 2D
License: CC-BY-4.0

Dataset

JARVIS_EPC_2D

Name	JARVIS_EPC_2D
Extended ID	JARVIS_EPC_2D_WinesChoudharyBiacchiGarrityTavazza__DS_7jji22dy5hix_0
Description	The JARVIS_EPC_2D dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations sourced from the JARVIS-DFT-2D dataset, rerelaxed with Quantum ESPRESSO. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Authors	Daniel Wines Kamal Choudhary Adam J. Biacchi evin F. Garrity Francesca Tavazza
DOI	10.60732/c7d2c9cd https://commons.datacite.org/doi.org/10.60732/c7d2c9cd https://doi.datacite.org/dois/10.60732%2Fc7d2c9cd https://doi.org/10.60732/c7d2c9cd Cite as: Wines, D., Choudhary, K., Biacchi, A. J., Garrity, F., and Tavazza, F. "JARVIS EPC 2D." ColabFit, 2023. https://doi.org/10.60732/c7d2c9cd. For other citation formats, see the DataCite Fabrica page for this dataset.
Elements	Cl (2.79%) O (5.33%) Ti (2.54%) K (0.76%) Te (11.8%) Y (1.65%) Ga (0.25%) I (1.27%) Au (1.02%) Mg (1.52%) B (5.58%) N (3.93%) S (6.6%) Ni (1.02%) Li (1.78%) Br (2.79%) Ca (1.78%) Si (3.55%) Ru (0.63%) Ir (0.38%) Ta (1.27%) Fe (1.27%) Se (5.84%) Hf (1.4%) Sn (1.65%) H (1.65%) C (3.93%) W (1.02%) Co (0.89%) Nb (2.16%) Sb (1.9%) Al (0.76%) Pd (1.52%) Tl (0.76%) Pt (1.14%) Be (0.25%) Mo (0.76%) Zr (3.3%) Ag (0.51%) Ba (1.02%) P (0.89%) Sc (1.27%) Sr (0.63%) Bi (3.17%) La (0.13%) In (0.76%) As (0.76%) V (0.25%) Cu (0.25%) Ge (0.51%) Na (0.76%) Cr (0.13%) Zn (0.25%) F (0.13%) Pb (0.13%)
Number of Data Objects	161
Number of Configurations	161
Number of Atoms	788
Links	https://figshare.com/ndownloader/files/38950433 https://doi.org/10.1021/acs.nanolett.2c04420 https://jarvis.nist.gov/
Configuration Sets by Name	(None)
Configuration Sets by ID	(None)
Data Objects	DO_1707323127629978419 DO_1763027443921183366 DO_2292526333169203022 DO_608413660830442504 DO_1184867889373666502 DO_2254508526284964083 DO_1587014606861302217 DO_1063280909259578628 DO_1154556058942392345 DO_1178370550764766000 DO_1675226885241544588 DO_1276974144663007906 DO_1283429539090062176 DO_1252225584535781170 DO_1589717203576584202 DO_501249568735853235 DO_1298172621803805361 DO_506166219560018052 DO_1681500558278054974 DO_507627892980809302 DO_265808954694325216 DO_545225621837383202 DO_1394868242391284405 DO_1779097277582367435 DO_2235748396119918800 DO_1113327618972876075 DO_582533548511660051 DO_1409817039463297126 DO_848571407419338872 DO_235678050402059307 DO_60424928923922243 DO_2265555184558420637 DO_1230097960073088814 DO_1823991751045010457 DO_1908899007059087625 DO_2243441245303298851 DO_2182629658808198640 DO_195416393897054283 DO_1116476363927535574 DO_371306383803173571 DO_1364533823117415123 DO_2286874688265241042 DO_2282163202356392059 DO_955558336409001431 DO_445437902288008748 DO_91897081154210652 DO_445942340051927368 DO_238744248220079276 DO_1898008147150267661 DO_514452753336264764 DO_2141618021312621069 DO_829438718814391640 DO_1228000983896359243 DO_2223601658947985421 DO_1919876127110365473 DO_1007917965802655289 DO_1296755025235243181 DO_64390434497018462 DO_862849179571913404 DO_885095362983547910 DO_1612966560562253865 DO_131533100035767116 DO_1698184949221548754 DO_1000605089723024387 DO_1481272155463388955 DO_1631616865983055121 DO_327150751212205456 DO_1805540042837458488 DO_2158139360186437992 DO_2235458154518626223 DO_108936477609862104 DO_509292814237310134 DO_64859889319456469 DO_1963676350205793382 DO_1583787773085538883 DO_221399298512433715 DO_1087592123109217028 DO_1211830397582525104 DO_941966043764721814 DO_756017663605133302 DO_1946224886904822549 DO_863497218692951632 DO_1554430517307888701 DO_449244570392212687 DO_1396816157892798197 DO_2166097206092371926 DO_410140864718020829 DO_1079698174120573978 DO_2091947788679595987 DO_1139259279595315669 DO_360409080518347010 DO_2087598275624558382 DO_583729026208712119 DO_758866252377513094 DO_1419330983983714289 DO_1802341486431171435 DO_1094788384045032764 DO_205379576266536752 DO_1746787541980241530 DO_499865659203495447 DO_1482391419795713188 DO_389818008490338329 DO_908867014322391311 DO_33475962389875175 DO_1340359853790341524 DO_386560151829374410 DO_1546473107220205140 DO_1113284953002312090 DO_1572422296438809388 DO_204066251982716847 DO_2066001875986895739 DO_1451823478990659712 DO_1511303114288706724 DO_2063145811762068303 DO_780908489456138248 DO_803383680464775556 DO_2037900111692697769 DO_409608199403243680 DO_1683111776792626241 DO_1368862675261177505 DO_2140785992477930504 DO_31018692206811040 DO_795834391479790715 DO_1210979855805005958 DO_591586672165783137 DO_1342921718703126353 DO_234285987002206947 DO_1020317779572417701 DO_778437369786734169 DO_1046745182668608459 DO_1929095129737211244 DO_1939660753011797738 DO_708451873405192480 DO_1427899214382129282 DO_1400475262146931058 DO_903064840134687136 DO_1058225382643658741 DO_1357889110238654650 DO_85465482476098283 DO_1402337639033082033 DO_2227397298311330350 DO_1494495359605356768 DO_654845565087056523 DO_382584900562227086 DO_1969198280340496501 DO_364946884565492450 DO_220829909318416075 DO_1921351659001673934 DO_1417291514415514685 DO_1972540812047654531 DO_668322853465722230 DO_295561326853587166 DO_601391607274760672 DO_1476579539657502662 DO_774254226972570292 DO_1526786939571861875 DO_2300785325136059703 DO_891328754342098479 DO_2288878873796638192 DO_1212345668579506912 DO_420408104251754355
ColabFit ID	DS_7jji22dy5hix_0
Files	colabfitspec.json

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