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ElasticConstantsHexagonal__TD_612503193866_004

Title
A single sentence description.
Elastic constants for hexagonal crystals at zero temperature v004
Description Computes the elastic constants for hcp crystals by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
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 Junhao Li
Publication Year 2019
Item Citation

This Test Driver originally published in [1] is archived in OpenKIM [2-4].

[1] Huntington HB. The Elastic Constants of Crystals. Solid State Physics. 1958;7:213–351. doi:10.1016/S0081-1947(08)60553-6

[2] Elastic constants for hexagonal crystals at zero temperature v004. OpenKIM; 2019. doi:10.25950/d794c746

[3] 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

[4] 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.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TD_612503193866_004
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.
ElasticConstantsHexagonal__TD_612503193866_004
DOI 10.25950/d794c746
https://doi.org/10.25950/d794c746
https://search.datacite.org/works/10.25950/d794c746
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 ElasticConstantsHexagonal__TD_612503193866_003

Tests using this Test Driver

ElasticConstantsHexagonal_hcp_Ac__TE_012650326727_004
ElasticConstantsHexagonal_hcp_Ag__TE_568716778280_004
ElasticConstantsHexagonal_hcp_Al__TE_064090254718_004
ElasticConstantsHexagonal_hcp_Am__TE_683001319103_004
ElasticConstantsHexagonal_hcp_Ar__TE_490836679215_004
ElasticConstantsHexagonal_hcp_As__TE_370341042414_004
ElasticConstantsHexagonal_hcp_At__TE_122748153427_004
ElasticConstantsHexagonal_hcp_Au__TE_173297003682_004
ElasticConstantsHexagonal_hcp_B__TE_775746396107_004
ElasticConstantsHexagonal_hcp_Ba__TE_413229642574_004
ElasticConstantsHexagonal_hcp_Be__TE_928974544012_004
ElasticConstantsHexagonal_hcp_Bi__TE_906501178429_004
ElasticConstantsHexagonal_hcp_Bk__TE_222173785095_004
ElasticConstantsHexagonal_hcp_Br__TE_305256026023_004
ElasticConstantsHexagonal_hcp_C__TE_638600582934_004
ElasticConstantsHexagonal_hcp_Ca__TE_266758454331_004
ElasticConstantsHexagonal_hcp_Cd__TE_905828054853_004
ElasticConstantsHexagonal_hcp_Ce__TE_781234123850_004
ElasticConstantsHexagonal_hcp_Cf__TE_456307766128_004
ElasticConstantsHexagonal_hcp_Cl__TE_894429379290_004
ElasticConstantsHexagonal_hcp_Cm__TE_635035556537_004
ElasticConstantsHexagonal_hcp_Co__TE_352065913084_004
ElasticConstantsHexagonal_hcp_Cr__TE_054145354298_004
ElasticConstantsHexagonal_hcp_Cs__TE_713626219187_004
ElasticConstantsHexagonal_hcp_Cu__TE_198002759922_004
ElasticConstantsHexagonal_hcp_Dy__TE_734737305678_004
ElasticConstantsHexagonal_hcp_Er__TE_435875812980_004
ElasticConstantsHexagonal_hcp_Es__TE_987176213608_004
ElasticConstantsHexagonal_hcp_Eu__TE_796054898090_004
ElasticConstantsHexagonal_hcp_F__TE_796246072648_004
ElasticConstantsHexagonal_hcp_Fe__TE_092069407629_004
ElasticConstantsHexagonal_hcp_Fm__TE_473517474005_004
ElasticConstantsHexagonal_hcp_Fr__TE_612812541774_004
ElasticConstantsHexagonal_hcp_Ga__TE_439583872785_004
ElasticConstantsHexagonal_hcp_Gd__TE_505800298775_004
ElasticConstantsHexagonal_hcp_Ge__TE_345528070000_004
ElasticConstantsHexagonal_hcp_H__TE_758877215376_004
ElasticConstantsHexagonal_hcp_He__TE_817820294680_004
ElasticConstantsHexagonal_hcp_Hf__TE_653190876149_004
ElasticConstantsHexagonal_hcp_Hg__TE_650213893204_004
ElasticConstantsHexagonal_hcp_Ho__TE_327691536122_004
ElasticConstantsHexagonal_hcp_I__TE_686502989415_004
ElasticConstantsHexagonal_hcp_In__TE_003877627146_004
ElasticConstantsHexagonal_hcp_Ir__TE_188708145969_004
ElasticConstantsHexagonal_hcp_K__TE_711882645588_004
ElasticConstantsHexagonal_hcp_Kr__TE_793946680566_004
ElasticConstantsHexagonal_hcp_La__TE_681505450073_004
ElasticConstantsHexagonal_hcp_Li__TE_572632976877_004
ElasticConstantsHexagonal_hcp_Lr__TE_683538539908_004
ElasticConstantsHexagonal_hcp_Lu__TE_990527343459_004
ElasticConstantsHexagonal_hcp_Md__TE_170281171084_004
ElasticConstantsHexagonal_hcp_Mg__TE_236620527686_004
ElasticConstantsHexagonal_hcp_Mn__TE_597776710222_004
ElasticConstantsHexagonal_hcp_Mo__TE_040254693124_004
ElasticConstantsHexagonal_hcp_N__TE_854418572853_004
ElasticConstantsHexagonal_hcp_Na__TE_969867858524_004
ElasticConstantsHexagonal_hcp_Nb__TE_587558208085_004
ElasticConstantsHexagonal_hcp_Nd__TE_142293522468_004
ElasticConstantsHexagonal_hcp_Ne__TE_314431010875_004
ElasticConstantsHexagonal_hcp_Ni__TE_097694939436_004
ElasticConstantsHexagonal_hcp_No__TE_768500947685_004
ElasticConstantsHexagonal_hcp_Np__TE_799886613330_004
ElasticConstantsHexagonal_hcp_O__TE_122316287618_004
ElasticConstantsHexagonal_hcp_Os__TE_394859216258_004
ElasticConstantsHexagonal_hcp_P__TE_148373543179_004
ElasticConstantsHexagonal_hcp_Pa__TE_409050599930_004
ElasticConstantsHexagonal_hcp_Pb__TE_192689786850_004
ElasticConstantsHexagonal_hcp_Pd__TE_339673259993_004
ElasticConstantsHexagonal_hcp_Pm__TE_583525452193_004
ElasticConstantsHexagonal_hcp_Po__TE_689698538655_004
ElasticConstantsHexagonal_hcp_Pr__TE_074490902842_004
ElasticConstantsHexagonal_hcp_Pt__TE_328579240125_004
ElasticConstantsHexagonal_hcp_Pu__TE_394907230169_004
ElasticConstantsHexagonal_hcp_Ra__TE_771102831634_004
ElasticConstantsHexagonal_hcp_Rb__TE_755121474474_004
ElasticConstantsHexagonal_hcp_Re__TE_612355386124_004
ElasticConstantsHexagonal_hcp_Rh__TE_400910342685_004
ElasticConstantsHexagonal_hcp_Rn__TE_550589135762_004
ElasticConstantsHexagonal_hcp_Ru__TE_795372490459_004
ElasticConstantsHexagonal_hcp_S__TE_647103039326_004
ElasticConstantsHexagonal_hcp_Sb__TE_349911964633_004
ElasticConstantsHexagonal_hcp_Sc__TE_733025983287_004
ElasticConstantsHexagonal_hcp_Se__TE_893724659925_004
ElasticConstantsHexagonal_hcp_Si__TE_415918916627_004
ElasticConstantsHexagonal_hcp_Sm__TE_262318870599_004
ElasticConstantsHexagonal_hcp_Sn__TE_614746266455_004
ElasticConstantsHexagonal_hcp_Sr__TE_058856148629_004
ElasticConstantsHexagonal_hcp_Ta__TE_892391672486_004
ElasticConstantsHexagonal_hcp_Tb__TE_644175326989_004
ElasticConstantsHexagonal_hcp_Tc__TE_952789698923_004
ElasticConstantsHexagonal_hcp_Te__TE_933391225366_004
ElasticConstantsHexagonal_hcp_Th__TE_967720626402_004
ElasticConstantsHexagonal_hcp_Ti__TE_148372627069_004
ElasticConstantsHexagonal_hcp_Tl__TE_441302075040_004
ElasticConstantsHexagonal_hcp_Tm__TE_692799173809_004
ElasticConstantsHexagonal_hcp_U__TE_105927817157_004
ElasticConstantsHexagonal_hcp_User01__TE_885645231657_000
ElasticConstantsHexagonal_hcp_V__TE_018078020874_004
ElasticConstantsHexagonal_hcp_W__TE_270877935600_004
ElasticConstantsHexagonal_hcp_Xe__TE_460414937168_004
ElasticConstantsHexagonal_hcp_Y__TE_592572729749_004
ElasticConstantsHexagonal_hcp_Yb__TE_827120762572_004
ElasticConstantsHexagonal_hcp_Zn__TE_632923676253_004
ElasticConstantsHexagonal_hcp_Zr__TE_924023808720_004


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