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LatticeConstantHexagonalEnergy__TD_942334626465_005

Title
A single sentence description.
Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005
Description Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor karls
Maintainer karls
Author Daniel S. Karls and Junhao Li
Publication Year 2019
Item Citation

This Test Driver is archived in OpenKIM [1-3].

[1] Karls DS, Li J. Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005. OpenKIM; 2019. doi:10.25950/c339ca32

[2] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[3] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
TD_942334626465_005
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
LatticeConstantHexagonalEnergy__TD_942334626465_005
DOI 10.25950/c339ca32
https://doi.org/10.25950/c339ca32
https://search.datacite.org/works/10.25950/c339ca32
KIM Item TypeTest Driver
Properties
Properties as defined in kimspec.edn.
KIM API Version2.0
Simulator Name
The name of the simulator as defined in kimspec.edn.
ase
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python
Previous Version LatticeConstantHexagonalEnergy__TD_942334626465_004

Tests using this Test Driver

LatticeConstantHexagonalEnergy_hcp_Ac__TE_094108068829_005
LatticeConstantHexagonalEnergy_hcp_Ag__TE_760885515687_005
LatticeConstantHexagonalEnergy_hcp_Al__TE_248740869817_005
LatticeConstantHexagonalEnergy_hcp_Am__TE_834875181505_005
LatticeConstantHexagonalEnergy_hcp_Ar__TE_971519473781_005
LatticeConstantHexagonalEnergy_hcp_As__TE_607219717047_005
LatticeConstantHexagonalEnergy_hcp_At__TE_529097494158_005
LatticeConstantHexagonalEnergy_hcp_Au__TE_582408679046_005
LatticeConstantHexagonalEnergy_hcp_B__TE_311000614460_005
LatticeConstantHexagonalEnergy_hcp_Ba__TE_172962583475_005
LatticeConstantHexagonalEnergy_hcp_Be__TE_547199326822_005
LatticeConstantHexagonalEnergy_hcp_Bi__TE_963637159174_005
LatticeConstantHexagonalEnergy_hcp_Bk__TE_721811857706_005
LatticeConstantHexagonalEnergy_hcp_Br__TE_938515319592_005
LatticeConstantHexagonalEnergy_hcp_C__TE_698171651321_005
LatticeConstantHexagonalEnergy_hcp_Ca__TE_030748014934_005
LatticeConstantHexagonalEnergy_hcp_Cd__TE_424501117674_005
LatticeConstantHexagonalEnergy_hcp_Ce__TE_628969589788_005
LatticeConstantHexagonalEnergy_hcp_Cf__TE_418192550797_005
LatticeConstantHexagonalEnergy_hcp_Cl__TE_534169925214_005
LatticeConstantHexagonalEnergy_hcp_Cm__TE_512303374125_005
LatticeConstantHexagonalEnergy_hcp_Co__TE_935255463196_005
LatticeConstantHexagonalEnergy_hcp_Cr__TE_369561784443_005
LatticeConstantHexagonalEnergy_hcp_Cs__TE_114252727157_005
LatticeConstantHexagonalEnergy_hcp_Cu__TE_344176839725_005
LatticeConstantHexagonalEnergy_hcp_Dy__TE_475696575171_005
LatticeConstantHexagonalEnergy_hcp_Er__TE_923488416934_005
LatticeConstantHexagonalEnergy_hcp_Es__TE_484662312623_005
LatticeConstantHexagonalEnergy_hcp_Eu__TE_378241875809_005
LatticeConstantHexagonalEnergy_hcp_F__TE_530508786616_005
LatticeConstantHexagonalEnergy_hcp_Fe__TE_035924073553_005
LatticeConstantHexagonalEnergy_hcp_Fm__TE_375542441278_005
LatticeConstantHexagonalEnergy_hcp_Fr__TE_652200043856_005
LatticeConstantHexagonalEnergy_hcp_Ga__TE_261082961909_005
LatticeConstantHexagonalEnergy_hcp_Gd__TE_792305830433_005
LatticeConstantHexagonalEnergy_hcp_Ge__TE_505233098809_005
LatticeConstantHexagonalEnergy_hcp_H__TE_510142503120_005
LatticeConstantHexagonalEnergy_hcp_He__TE_577376063757_005
LatticeConstantHexagonalEnergy_hcp_Hf__TE_821250747579_005
LatticeConstantHexagonalEnergy_hcp_Hg__TE_447472032902_005
LatticeConstantHexagonalEnergy_hcp_Ho__TE_377856049003_005
LatticeConstantHexagonalEnergy_hcp_I__TE_114031788313_005
LatticeConstantHexagonalEnergy_hcp_In__TE_373827355800_005
LatticeConstantHexagonalEnergy_hcp_Ir__TE_972346458390_005
LatticeConstantHexagonalEnergy_hcp_K__TE_680989010054_005
LatticeConstantHexagonalEnergy_hcp_Kr__TE_511916047223_005
LatticeConstantHexagonalEnergy_hcp_La__TE_788846129647_005
LatticeConstantHexagonalEnergy_hcp_Li__TE_343831449774_005
LatticeConstantHexagonalEnergy_hcp_Lr__TE_059113284092_005
LatticeConstantHexagonalEnergy_hcp_Lu__TE_415949166651_005
LatticeConstantHexagonalEnergy_hcp_Md__TE_867058019986_005
LatticeConstantHexagonalEnergy_hcp_Mg__TE_618763790795_005
LatticeConstantHexagonalEnergy_hcp_Mn__TE_601018593080_005
LatticeConstantHexagonalEnergy_hcp_Mo__TE_965423669120_005
LatticeConstantHexagonalEnergy_hcp_N__TE_155716044292_005
LatticeConstantHexagonalEnergy_hcp_Na__TE_599435841760_005
LatticeConstantHexagonalEnergy_hcp_Nb__TE_038267879331_005
LatticeConstantHexagonalEnergy_hcp_Nd__TE_536663798407_005
LatticeConstantHexagonalEnergy_hcp_Ne__TE_349841178835_005
LatticeConstantHexagonalEnergy_hcp_Ni__TE_708857439901_005
LatticeConstantHexagonalEnergy_hcp_No__TE_588473930627_005
LatticeConstantHexagonalEnergy_hcp_Np__TE_398791170845_005
LatticeConstantHexagonalEnergy_hcp_O__TE_555743854951_005
LatticeConstantHexagonalEnergy_hcp_Os__TE_843103619838_005
LatticeConstantHexagonalEnergy_hcp_P__TE_419634082501_005
LatticeConstantHexagonalEnergy_hcp_Pa__TE_321017924182_005
LatticeConstantHexagonalEnergy_hcp_Pb__TE_915577249410_005
LatticeConstantHexagonalEnergy_hcp_Pd__TE_814033190670_005
LatticeConstantHexagonalEnergy_hcp_Pm__TE_747978399990_005
LatticeConstantHexagonalEnergy_hcp_Po__TE_207540421855_005
LatticeConstantHexagonalEnergy_hcp_Pr__TE_474814752831_005
LatticeConstantHexagonalEnergy_hcp_Pt__TE_646115617497_005
LatticeConstantHexagonalEnergy_hcp_Pu__TE_939428888725_005
LatticeConstantHexagonalEnergy_hcp_Ra__TE_507635783564_005
LatticeConstantHexagonalEnergy_hcp_Rb__TE_207074624962_005
LatticeConstantHexagonalEnergy_hcp_Re__TE_289130076872_005
LatticeConstantHexagonalEnergy_hcp_Rh__TE_502782951067_005
LatticeConstantHexagonalEnergy_hcp_Rn__TE_252094633638_005
LatticeConstantHexagonalEnergy_hcp_Ru__TE_250022719351_005
LatticeConstantHexagonalEnergy_hcp_S__TE_237886957846_005
LatticeConstantHexagonalEnergy_hcp_Sb__TE_289238902808_005
LatticeConstantHexagonalEnergy_hcp_Sc__TE_352427717548_005
LatticeConstantHexagonalEnergy_hcp_Se__TE_751906788772_005
LatticeConstantHexagonalEnergy_hcp_Si__TE_211109850037_005
LatticeConstantHexagonalEnergy_hcp_Sm__TE_391929107097_005
LatticeConstantHexagonalEnergy_hcp_Sn__TE_359778343124_005
LatticeConstantHexagonalEnergy_hcp_Sr__TE_376450988945_005
LatticeConstantHexagonalEnergy_hcp_Ta__TE_272523306576_005
LatticeConstantHexagonalEnergy_hcp_Tb__TE_389844911272_005
LatticeConstantHexagonalEnergy_hcp_Tc__TE_558703159378_005
LatticeConstantHexagonalEnergy_hcp_Te__TE_974800903670_005
LatticeConstantHexagonalEnergy_hcp_Th__TE_107087125551_005
LatticeConstantHexagonalEnergy_hcp_Ti__TE_433102354515_005
LatticeConstantHexagonalEnergy_hcp_Tl__TE_996331522338_005
LatticeConstantHexagonalEnergy_hcp_Tm__TE_669546266705_005
LatticeConstantHexagonalEnergy_hcp_U__TE_759855231723_005
LatticeConstantHexagonalEnergy_hcp_User01__TE_643165521489_000
LatticeConstantHexagonalEnergy_hcp_V__TE_163040983284_005
LatticeConstantHexagonalEnergy_hcp_W__TE_960710713318_005
LatticeConstantHexagonalEnergy_hcp_Xe__TE_272480364362_005
LatticeConstantHexagonalEnergy_hcp_Y__TE_541022626225_005
LatticeConstantHexagonalEnergy_hcp_Yb__TE_156002655114_005
LatticeConstantHexagonalEnergy_hcp_Zn__TE_018064221004_005
LatticeConstantHexagonalEnergy_hcp_Zr__TE_888140777754_005


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