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LatticeConstantHexagonalEnergy__TD_942334626465_003

Title
A single sentence description.
Equilibrium lattice constants for hexagonal bulk structures
Description Calculates lattice constant by minimizing energy function.

This version fixes the output format problems in species and stress, and adds support for PURE and OPBC neighbor lists. The cell used for calculation is switched from a hexagonal one to an orthorhombic one to comply with the requirement of OPBC.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor jl2922
Maintainer jl2922
Creator
Publication Year 2017
Item Citation Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TD_942334626465_003
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_003
Citable Link https://openkim.org/cite/TD_942334626465_003
KIM Item TypeTest Driver
Properties
Properties as defined in kimspec.edn.
KIM API Version1.9.0
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_002

Tests using this Test Driver

LatticeConstantHexagonalEnergy_hcp_Ac__TE_094108068829_003
LatticeConstantHexagonalEnergy_hcp_Ag__TE_760885515687_003
LatticeConstantHexagonalEnergy_hcp_Al__TE_248740869817_003
LatticeConstantHexagonalEnergy_hcp_Am__TE_834875181505_003
LatticeConstantHexagonalEnergy_hcp_Ar__TE_971519473781_003
LatticeConstantHexagonalEnergy_hcp_As__TE_607219717047_003
LatticeConstantHexagonalEnergy_hcp_At__TE_529097494158_003
LatticeConstantHexagonalEnergy_hcp_Au__TE_582408679046_003
LatticeConstantHexagonalEnergy_hcp_B__TE_311000614460_003
LatticeConstantHexagonalEnergy_hcp_Ba__TE_172962583475_003
LatticeConstantHexagonalEnergy_hcp_Be__TE_547199326822_003
LatticeConstantHexagonalEnergy_hcp_Bi__TE_963637159174_003
LatticeConstantHexagonalEnergy_hcp_Bk__TE_721811857706_003
LatticeConstantHexagonalEnergy_hcp_Br__TE_938515319592_003
LatticeConstantHexagonalEnergy_hcp_C__TE_698171651321_003
LatticeConstantHexagonalEnergy_hcp_Ca__TE_030748014934_003
LatticeConstantHexagonalEnergy_hcp_Cd__TE_424501117674_003
LatticeConstantHexagonalEnergy_hcp_Ce__TE_628969589788_003
LatticeConstantHexagonalEnergy_hcp_Cf__TE_418192550797_003
LatticeConstantHexagonalEnergy_hcp_Cl__TE_534169925214_003
LatticeConstantHexagonalEnergy_hcp_Cm__TE_512303374125_003
LatticeConstantHexagonalEnergy_hcp_Co__TE_935255463196_003
LatticeConstantHexagonalEnergy_hcp_Cr__TE_369561784443_003
LatticeConstantHexagonalEnergy_hcp_Cs__TE_114252727157_003
LatticeConstantHexagonalEnergy_hcp_Cu__TE_344176839725_003
LatticeConstantHexagonalEnergy_hcp_Dy__TE_475696575171_003
LatticeConstantHexagonalEnergy_hcp_Er__TE_923488416934_003
LatticeConstantHexagonalEnergy_hcp_Es__TE_484662312623_003
LatticeConstantHexagonalEnergy_hcp_Eu__TE_378241875809_003
LatticeConstantHexagonalEnergy_hcp_F__TE_530508786616_003
LatticeConstantHexagonalEnergy_hcp_Fe__TE_035924073553_003
LatticeConstantHexagonalEnergy_hcp_Fm__TE_375542441278_003
LatticeConstantHexagonalEnergy_hcp_Fr__TE_652200043856_003
LatticeConstantHexagonalEnergy_hcp_Ga__TE_261082961909_003
LatticeConstantHexagonalEnergy_hcp_Gd__TE_792305830433_003
LatticeConstantHexagonalEnergy_hcp_Ge__TE_505233098809_003
LatticeConstantHexagonalEnergy_hcp_H__TE_510142503120_003
LatticeConstantHexagonalEnergy_hcp_He__TE_577376063757_003
LatticeConstantHexagonalEnergy_hcp_Hf__TE_821250747579_003
LatticeConstantHexagonalEnergy_hcp_Hg__TE_447472032902_003
LatticeConstantHexagonalEnergy_hcp_Ho__TE_377856049003_003
LatticeConstantHexagonalEnergy_hcp_I__TE_114031788313_003
LatticeConstantHexagonalEnergy_hcp_In__TE_373827355800_003
LatticeConstantHexagonalEnergy_hcp_Ir__TE_972346458390_003
LatticeConstantHexagonalEnergy_hcp_K__TE_680989010054_003
LatticeConstantHexagonalEnergy_hcp_Kr__TE_511916047223_003
LatticeConstantHexagonalEnergy_hcp_La__TE_788846129647_003
LatticeConstantHexagonalEnergy_hcp_Li__TE_343831449774_003
LatticeConstantHexagonalEnergy_hcp_Lr__TE_059113284092_003
LatticeConstantHexagonalEnergy_hcp_Lu__TE_415949166651_003
LatticeConstantHexagonalEnergy_hcp_Md__TE_867058019986_003
LatticeConstantHexagonalEnergy_hcp_Mg__TE_618763790795_003
LatticeConstantHexagonalEnergy_hcp_Mn__TE_601018593080_003
LatticeConstantHexagonalEnergy_hcp_Mo__TE_965423669120_003
LatticeConstantHexagonalEnergy_hcp_N__TE_155716044292_003
LatticeConstantHexagonalEnergy_hcp_Na__TE_599435841760_003
LatticeConstantHexagonalEnergy_hcp_Nb__TE_038267879331_003
LatticeConstantHexagonalEnergy_hcp_Nd__TE_536663798407_003
LatticeConstantHexagonalEnergy_hcp_Ne__TE_349841178835_003
LatticeConstantHexagonalEnergy_hcp_Ni__TE_708857439901_003
LatticeConstantHexagonalEnergy_hcp_No__TE_588473930627_003
LatticeConstantHexagonalEnergy_hcp_Np__TE_398791170845_003
LatticeConstantHexagonalEnergy_hcp_O__TE_555743854951_003
LatticeConstantHexagonalEnergy_hcp_Os__TE_843103619838_003
LatticeConstantHexagonalEnergy_hcp_P__TE_419634082501_003
LatticeConstantHexagonalEnergy_hcp_Pa__TE_321017924182_003
LatticeConstantHexagonalEnergy_hcp_Pb__TE_915577249410_003
LatticeConstantHexagonalEnergy_hcp_Pd__TE_814033190670_003
LatticeConstantHexagonalEnergy_hcp_Pm__TE_747978399990_003
LatticeConstantHexagonalEnergy_hcp_Po__TE_207540421855_003
LatticeConstantHexagonalEnergy_hcp_Pr__TE_474814752831_003
LatticeConstantHexagonalEnergy_hcp_Pt__TE_646115617497_003
LatticeConstantHexagonalEnergy_hcp_Pu__TE_939428888725_003
LatticeConstantHexagonalEnergy_hcp_Ra__TE_507635783564_003
LatticeConstantHexagonalEnergy_hcp_Rb__TE_207074624962_003
LatticeConstantHexagonalEnergy_hcp_Re__TE_289130076872_003
LatticeConstantHexagonalEnergy_hcp_Rh__TE_502782951067_003
LatticeConstantHexagonalEnergy_hcp_Rn__TE_252094633638_003
LatticeConstantHexagonalEnergy_hcp_Ru__TE_250022719351_003
LatticeConstantHexagonalEnergy_hcp_S__TE_237886957846_003
LatticeConstantHexagonalEnergy_hcp_Sb__TE_289238902808_003
LatticeConstantHexagonalEnergy_hcp_Sc__TE_352427717548_003
LatticeConstantHexagonalEnergy_hcp_Se__TE_751906788772_003
LatticeConstantHexagonalEnergy_hcp_Si__TE_211109850037_003
LatticeConstantHexagonalEnergy_hcp_Sm__TE_391929107097_003
LatticeConstantHexagonalEnergy_hcp_Sn__TE_359778343124_003
LatticeConstantHexagonalEnergy_hcp_Sr__TE_376450988945_003
LatticeConstantHexagonalEnergy_hcp_Ta__TE_272523306576_003
LatticeConstantHexagonalEnergy_hcp_Tb__TE_389844911272_003
LatticeConstantHexagonalEnergy_hcp_Tc__TE_558703159378_003
LatticeConstantHexagonalEnergy_hcp_Te__TE_974800903670_003
LatticeConstantHexagonalEnergy_hcp_Th__TE_107087125551_003
LatticeConstantHexagonalEnergy_hcp_Ti__TE_433102354515_003
LatticeConstantHexagonalEnergy_hcp_Tl__TE_996331522338_003
LatticeConstantHexagonalEnergy_hcp_Tm__TE_669546266705_003
LatticeConstantHexagonalEnergy_hcp_U__TE_759855231723_003
LatticeConstantHexagonalEnergy_hcp_V__TE_163040983284_003
LatticeConstantHexagonalEnergy_hcp_W__TE_960710713318_003
LatticeConstantHexagonalEnergy_hcp_Xe__TE_272480364362_003
LatticeConstantHexagonalEnergy_hcp_Y__TE_541022626225_003
LatticeConstantHexagonalEnergy_hcp_Yb__TE_156002655114_003
LatticeConstantHexagonalEnergy_hcp_Zn__TE_018064221004_003
LatticeConstantHexagonalEnergy_hcp_Zr__TE_888140777754_003


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