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ElasticConstantsCubic__TD_011862047401_003

Title
A single sentence description.
Elastic constants for cubic crystals at zero temperature
Description Measures the cubic elastic constants for some common crystal types (fcc, bcc, sc) by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.

This version fixes the number of repeats in the species key.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computes elastic constants with numerical deriviatives of the strain of the unit cell.
Contributor jl2922
Maintainer jl2922
Author Junhao Li
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_011862047401_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.
ElasticConstantsCubic__TD_011862047401_003
Citable Link https://openkim.org/cite/TD_011862047401_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 ElasticConstantsCubic__TD_011862047401_002

Tests using this Test Driver

ElasticConstantsCubic_bcc_Ac__TE_791391749243_003
ElasticConstantsCubic_bcc_Ag__TE_800990874257_003
ElasticConstantsCubic_bcc_Al__TE_143620255826_003
ElasticConstantsCubic_bcc_Am__TE_762214084008_003
ElasticConstantsCubic_bcc_Ar__TE_557478345197_003
ElasticConstantsCubic_bcc_As__TE_092004514529_003
ElasticConstantsCubic_bcc_At__TE_878053469077_003
ElasticConstantsCubic_bcc_Au__TE_331337049300_003
ElasticConstantsCubic_bcc_B__TE_228893374040_003
ElasticConstantsCubic_bcc_Ba__TE_379666311497_003
ElasticConstantsCubic_bcc_Be__TE_363294479860_003
ElasticConstantsCubic_bcc_Bi__TE_875457336876_003
ElasticConstantsCubic_bcc_Bk__TE_865813425083_003
ElasticConstantsCubic_bcc_Br__TE_481234687340_003
ElasticConstantsCubic_bcc_C__TE_658794163909_003
ElasticConstantsCubic_bcc_Ca__TE_094381497019_003
ElasticConstantsCubic_bcc_Cd__TE_245682693622_003
ElasticConstantsCubic_bcc_Ce__TE_719066393063_003
ElasticConstantsCubic_bcc_Cf__TE_005027177939_003
ElasticConstantsCubic_bcc_Cl__TE_757495655517_003
ElasticConstantsCubic_bcc_Cm__TE_131687551269_003
ElasticConstantsCubic_bcc_Co__TE_124276697784_003
ElasticConstantsCubic_bcc_Cr__TE_381356414587_003
ElasticConstantsCubic_bcc_Cs__TE_579385355842_003
ElasticConstantsCubic_bcc_Cu__TE_091603841600_003
ElasticConstantsCubic_bcc_Dy__TE_611298998516_003
ElasticConstantsCubic_bcc_Er__TE_308971009798_003
ElasticConstantsCubic_bcc_Es__TE_088201230707_003
ElasticConstantsCubic_bcc_Eu__TE_892738072650_003
ElasticConstantsCubic_bcc_F__TE_078218235461_003
ElasticConstantsCubic_bcc_Fe__TE_740506315238_003
ElasticConstantsCubic_bcc_Fm__TE_130874691461_003
ElasticConstantsCubic_bcc_Fr__TE_226366312290_003
ElasticConstantsCubic_bcc_Ga__TE_243966504616_003
ElasticConstantsCubic_bcc_Gd__TE_206970109815_003
ElasticConstantsCubic_bcc_Ge__TE_059812926646_003
ElasticConstantsCubic_bcc_H__TE_632848943374_003
ElasticConstantsCubic_bcc_He__TE_683033429598_003
ElasticConstantsCubic_bcc_Hf__TE_186629138840_003
ElasticConstantsCubic_bcc_Hg__TE_824770580587_003
ElasticConstantsCubic_bcc_Ho__TE_151870607393_003
ElasticConstantsCubic_bcc_I__TE_692538709468_003
ElasticConstantsCubic_bcc_In__TE_142784119870_003
ElasticConstantsCubic_bcc_Ir__TE_257076091549_003
ElasticConstantsCubic_bcc_K__TE_398800873164_003
ElasticConstantsCubic_bcc_Kr__TE_415206433203_003
ElasticConstantsCubic_bcc_La__TE_840126501885_003
ElasticConstantsCubic_bcc_Li__TE_287233376435_003
ElasticConstantsCubic_bcc_Lr__TE_725342251612_003
ElasticConstantsCubic_bcc_Lu__TE_461861049498_003
ElasticConstantsCubic_bcc_Md__TE_139901710504_003
ElasticConstantsCubic_bcc_Mg__TE_846282364500_003
ElasticConstantsCubic_bcc_Mn__TE_176389783817_003
ElasticConstantsCubic_bcc_Mo__TE_454217749882_003
ElasticConstantsCubic_bcc_N__TE_793923119557_003
ElasticConstantsCubic_bcc_Na__TE_470376128758_003
ElasticConstantsCubic_bcc_Nb__TE_573538588728_003
ElasticConstantsCubic_bcc_Nd__TE_107415148177_003
ElasticConstantsCubic_bcc_Ne__TE_881074345360_003
ElasticConstantsCubic_bcc_Ni__TE_899101060802_003
ElasticConstantsCubic_bcc_No__TE_331909235778_003
ElasticConstantsCubic_bcc_Np__TE_526707272413_003
ElasticConstantsCubic_bcc_O__TE_703936613419_003
ElasticConstantsCubic_bcc_Os__TE_435963478279_003
ElasticConstantsCubic_bcc_P__TE_423598108018_003
ElasticConstantsCubic_bcc_Pa__TE_821482520610_003
ElasticConstantsCubic_bcc_Pb__TE_459176310372_003
ElasticConstantsCubic_bcc_Pd__TE_140814555761_003
ElasticConstantsCubic_bcc_Pm__TE_954330305049_003
ElasticConstantsCubic_bcc_Po__TE_459520205050_003
ElasticConstantsCubic_bcc_Pr__TE_779172341923_003
ElasticConstantsCubic_bcc_Pt__TE_044796406471_003
ElasticConstantsCubic_bcc_Pu__TE_285363602244_003
ElasticConstantsCubic_bcc_Ra__TE_701065673662_003
ElasticConstantsCubic_bcc_Rb__TE_948036772883_003
ElasticConstantsCubic_bcc_Re__TE_854997791323_003
ElasticConstantsCubic_bcc_Rh__TE_327322835784_003
ElasticConstantsCubic_bcc_Rn__TE_476574168445_003
ElasticConstantsCubic_bcc_Ru__TE_752281871355_003
ElasticConstantsCubic_bcc_S__TE_949083098829_003
ElasticConstantsCubic_bcc_Sb__TE_835045711917_003
ElasticConstantsCubic_bcc_Sc__TE_559263343096_003
ElasticConstantsCubic_bcc_Se__TE_570155512535_003
ElasticConstantsCubic_bcc_Si__TE_889760032150_003
ElasticConstantsCubic_bcc_Sm__TE_626047216332_003
ElasticConstantsCubic_bcc_Sn__TE_913939056748_003
ElasticConstantsCubic_bcc_Sr__TE_540367713193_003
ElasticConstantsCubic_bcc_Ta__TE_391736780667_003
ElasticConstantsCubic_bcc_Tb__TE_187783394955_003
ElasticConstantsCubic_bcc_Tc__TE_734252458467_003
ElasticConstantsCubic_bcc_Te__TE_919082915066_003
ElasticConstantsCubic_bcc_Th__TE_739931503739_003
ElasticConstantsCubic_bcc_Ti__TE_530002460811_003
ElasticConstantsCubic_bcc_Tl__TE_976607412793_003
ElasticConstantsCubic_bcc_Tm__TE_216953252202_003
ElasticConstantsCubic_bcc_U__TE_451439446123_003
ElasticConstantsCubic_bcc_V__TE_295334088960_003
ElasticConstantsCubic_bcc_W__TE_866278965431_003
ElasticConstantsCubic_bcc_Xe__TE_192748322749_003
ElasticConstantsCubic_bcc_Y__TE_434960316500_003
ElasticConstantsCubic_bcc_Yb__TE_869785662577_003
ElasticConstantsCubic_bcc_Zn__TE_286062544626_003
ElasticConstantsCubic_bcc_Zr__TE_286034503723_003
ElasticConstantsCubic_fcc_Ac__TE_337313194876_003
ElasticConstantsCubic_fcc_Ag__TE_058380161986_003
ElasticConstantsCubic_fcc_Al__TE_944469580177_003
ElasticConstantsCubic_fcc_Am__TE_119778190635_003
ElasticConstantsCubic_fcc_Ar__TE_481032490646_003
ElasticConstantsCubic_fcc_As__TE_042277951509_003
ElasticConstantsCubic_fcc_At__TE_360048230522_003
ElasticConstantsCubic_fcc_Au__TE_955259038482_003
ElasticConstantsCubic_fcc_B__TE_707916109159_003
ElasticConstantsCubic_fcc_Ba__TE_028215832804_003
ElasticConstantsCubic_fcc_Be__TE_464499566623_003
ElasticConstantsCubic_fcc_Bi__TE_297222389470_003
ElasticConstantsCubic_fcc_Bk__TE_957044623765_003
ElasticConstantsCubic_fcc_Br__TE_620132153671_003
ElasticConstantsCubic_fcc_C__TE_000146156270_003
ElasticConstantsCubic_fcc_Ca__TE_116005237822_003
ElasticConstantsCubic_fcc_Cd__TE_833871902473_003
ElasticConstantsCubic_fcc_Ce__TE_814183177379_003
ElasticConstantsCubic_fcc_Cf__TE_337193364372_003
ElasticConstantsCubic_fcc_Cl__TE_599417877194_003
ElasticConstantsCubic_fcc_Cm__TE_091014215486_003
ElasticConstantsCubic_fcc_Co__TE_927061832654_003
ElasticConstantsCubic_fcc_Cr__TE_839149748370_003
ElasticConstantsCubic_fcc_Cs__TE_285737330496_003
ElasticConstantsCubic_fcc_Cu__TE_188557531340_003
ElasticConstantsCubic_fcc_Dy__TE_013154787301_003
ElasticConstantsCubic_fcc_Er__TE_445809890516_003
ElasticConstantsCubic_fcc_Es__TE_654391295555_003
ElasticConstantsCubic_fcc_Eu__TE_119418559435_003
ElasticConstantsCubic_fcc_F__TE_971153157533_003
ElasticConstantsCubic_fcc_Fe__TE_943136713920_003
ElasticConstantsCubic_fcc_Fm__TE_666468176999_003
ElasticConstantsCubic_fcc_Fr__TE_664589394445_003
ElasticConstantsCubic_fcc_Ga__TE_969656214004_003
ElasticConstantsCubic_fcc_Gd__TE_747986600731_003
ElasticConstantsCubic_fcc_Ge__TE_073750939631_003
ElasticConstantsCubic_fcc_H__TE_627409417266_003
ElasticConstantsCubic_fcc_He__TE_137885203949_003
ElasticConstantsCubic_fcc_Hf__TE_957101108407_003
ElasticConstantsCubic_fcc_Hg__TE_828407621313_003
ElasticConstantsCubic_fcc_Ho__TE_063650088650_003
ElasticConstantsCubic_fcc_I__TE_036503559424_003
ElasticConstantsCubic_fcc_In__TE_739086745005_003
ElasticConstantsCubic_fcc_Ir__TE_888346807919_003
ElasticConstantsCubic_fcc_K__TE_577629158683_003
ElasticConstantsCubic_fcc_Kr__TE_326558182660_003
ElasticConstantsCubic_fcc_La__TE_254237019255_003
ElasticConstantsCubic_fcc_Li__TE_286461032303_003
ElasticConstantsCubic_fcc_Lr__TE_342825499241_003
ElasticConstantsCubic_fcc_Lu__TE_506230414647_003
ElasticConstantsCubic_fcc_Md__TE_277441026582_003
ElasticConstantsCubic_fcc_Mg__TE_621868562408_003
ElasticConstantsCubic_fcc_Mn__TE_617003407398_003
ElasticConstantsCubic_fcc_Mo__TE_425639580159_003
ElasticConstantsCubic_fcc_N__TE_320719669104_003
ElasticConstantsCubic_fcc_Na__TE_857617182965_003
ElasticConstantsCubic_fcc_Nb__TE_469360588612_003
ElasticConstantsCubic_fcc_Nd__TE_780078878375_003
ElasticConstantsCubic_fcc_Ne__TE_136546639367_003
ElasticConstantsCubic_fcc_Ni__TE_077792808740_003
ElasticConstantsCubic_fcc_No__TE_648109002704_003
ElasticConstantsCubic_fcc_Np__TE_109667734803_003
ElasticConstantsCubic_fcc_O__TE_856088776494_003
ElasticConstantsCubic_fcc_Os__TE_626573146356_003
ElasticConstantsCubic_fcc_P__TE_329109115138_003
ElasticConstantsCubic_fcc_Pa__TE_697223897645_003
ElasticConstantsCubic_fcc_Pb__TE_131795349970_003
ElasticConstantsCubic_fcc_Pd__TE_072068804815_003
ElasticConstantsCubic_fcc_Pm__TE_683228697749_003
ElasticConstantsCubic_fcc_Po__TE_970892570632_003
ElasticConstantsCubic_fcc_Pr__TE_095050139811_003
ElasticConstantsCubic_fcc_Pt__TE_304169980530_003
ElasticConstantsCubic_fcc_Pu__TE_895696873649_003
ElasticConstantsCubic_fcc_Ra__TE_289088224878_003
ElasticConstantsCubic_fcc_Rb__TE_197224095763_003
ElasticConstantsCubic_fcc_Re__TE_664333543401_003
ElasticConstantsCubic_fcc_Rh__TE_076949171047_003
ElasticConstantsCubic_fcc_Rn__TE_899784569589_003
ElasticConstantsCubic_fcc_Ru__TE_635604354663_003
ElasticConstantsCubic_fcc_S__TE_711736518885_003
ElasticConstantsCubic_fcc_Sb__TE_170170638439_003
ElasticConstantsCubic_fcc_Sc__TE_004628702087_003
ElasticConstantsCubic_fcc_Se__TE_865715510467_003
ElasticConstantsCubic_fcc_Si__TE_339596435822_003
ElasticConstantsCubic_fcc_Sm__TE_699104058610_003
ElasticConstantsCubic_fcc_Sn__TE_280783391242_003
ElasticConstantsCubic_fcc_Sr__TE_211864771729_003
ElasticConstantsCubic_fcc_Ta__TE_942617312586_003
ElasticConstantsCubic_fcc_Tb__TE_026963229164_003
ElasticConstantsCubic_fcc_Tc__TE_608879214189_003
ElasticConstantsCubic_fcc_Te__TE_179694729708_003
ElasticConstantsCubic_fcc_Th__TE_615516307730_003
ElasticConstantsCubic_fcc_Ti__TE_944384516355_003
ElasticConstantsCubic_fcc_Tl__TE_088187082651_003
ElasticConstantsCubic_fcc_Tm__TE_173910274183_003
ElasticConstantsCubic_fcc_U__TE_287932658059_003
ElasticConstantsCubic_fcc_V__TE_392276771114_003
ElasticConstantsCubic_fcc_W__TE_107628130267_003
ElasticConstantsCubic_fcc_Xe__TE_978199051346_003
ElasticConstantsCubic_fcc_Y__TE_049819885043_003
ElasticConstantsCubic_fcc_Yb__TE_483229201936_003
ElasticConstantsCubic_fcc_Zn__TE_912900439421_003
ElasticConstantsCubic_fcc_Zr__TE_026250508553_003
ElasticConstantsCubic_sc_Ac__TE_877992095712_003
ElasticConstantsCubic_sc_Ag__TE_042440763055_003
ElasticConstantsCubic_sc_Al__TE_566227372929_003
ElasticConstantsCubic_sc_Am__TE_450877207457_003
ElasticConstantsCubic_sc_Ar__TE_759762809167_003
ElasticConstantsCubic_sc_As__TE_207430109728_003
ElasticConstantsCubic_sc_At__TE_795408871899_003
ElasticConstantsCubic_sc_Au__TE_292034176243_003
ElasticConstantsCubic_sc_B__TE_342440086073_003
ElasticConstantsCubic_sc_Ba__TE_788271286509_003
ElasticConstantsCubic_sc_Be__TE_840938621057_003
ElasticConstantsCubic_sc_Bi__TE_729094717582_003
ElasticConstantsCubic_sc_Bk__TE_668648525256_003
ElasticConstantsCubic_sc_Br__TE_849427400581_003
ElasticConstantsCubic_sc_C__TE_994329625827_003
ElasticConstantsCubic_sc_Ca__TE_359718686305_003
ElasticConstantsCubic_sc_Cd__TE_828237696373_003
ElasticConstantsCubic_sc_Ce__TE_934185910837_003
ElasticConstantsCubic_sc_Cf__TE_660881440207_003
ElasticConstantsCubic_sc_Cl__TE_619030766296_003
ElasticConstantsCubic_sc_Cm__TE_977137921880_003
ElasticConstantsCubic_sc_Co__TE_645150076707_003
ElasticConstantsCubic_sc_Cr__TE_755073403781_003
ElasticConstantsCubic_sc_Cs__TE_174709371149_003
ElasticConstantsCubic_sc_Cu__TE_319353354686_003
ElasticConstantsCubic_sc_Dy__TE_668791422145_003
ElasticConstantsCubic_sc_Er__TE_379541472453_003
ElasticConstantsCubic_sc_Es__TE_250227488334_003
ElasticConstantsCubic_sc_Eu__TE_188208281262_003
ElasticConstantsCubic_sc_F__TE_747098354436_003
ElasticConstantsCubic_sc_Fe__TE_828391579283_003
ElasticConstantsCubic_sc_Fm__TE_296483990283_003
ElasticConstantsCubic_sc_Fr__TE_988960946464_003
ElasticConstantsCubic_sc_Ga__TE_059461528966_003
ElasticConstantsCubic_sc_Gd__TE_798413012692_003
ElasticConstantsCubic_sc_Ge__TE_227379658057_003
ElasticConstantsCubic_sc_H__TE_648951261715_003
ElasticConstantsCubic_sc_He__TE_372278391832_003
ElasticConstantsCubic_sc_Hf__TE_741745912391_003
ElasticConstantsCubic_sc_Hg__TE_809928444793_003
ElasticConstantsCubic_sc_Ho__TE_983059368217_003
ElasticConstantsCubic_sc_I__TE_847841099173_003
ElasticConstantsCubic_sc_In__TE_258661831030_003
ElasticConstantsCubic_sc_Ir__TE_707478894007_003
ElasticConstantsCubic_sc_K__TE_548602594961_003
ElasticConstantsCubic_sc_Kr__TE_603773082475_003
ElasticConstantsCubic_sc_La__TE_042675762703_003
ElasticConstantsCubic_sc_Li__TE_589428389686_003
ElasticConstantsCubic_sc_Lr__TE_010842728087_003
ElasticConstantsCubic_sc_Lu__TE_939974419140_003
ElasticConstantsCubic_sc_Md__TE_105270031641_003
ElasticConstantsCubic_sc_Mg__TE_777461579632_003
ElasticConstantsCubic_sc_Mn__TE_786191422713_003
ElasticConstantsCubic_sc_Mo__TE_959738251850_003
ElasticConstantsCubic_sc_N__TE_205493877097_003
ElasticConstantsCubic_sc_Na__TE_133927955579_003
ElasticConstantsCubic_sc_Nb__TE_197120067158_003
ElasticConstantsCubic_sc_Nd__TE_051445461647_003
ElasticConstantsCubic_sc_Ne__TE_649578776881_003
ElasticConstantsCubic_sc_Ni__TE_667647618175_003
ElasticConstantsCubic_sc_No__TE_975621224609_003
ElasticConstantsCubic_sc_Np__TE_969761406575_003
ElasticConstantsCubic_sc_O__TE_538486289758_003
ElasticConstantsCubic_sc_Os__TE_302211032525_003
ElasticConstantsCubic_sc_P__TE_446564879193_003
ElasticConstantsCubic_sc_Pa__TE_843686272532_003
ElasticConstantsCubic_sc_Pb__TE_728987789416_003
ElasticConstantsCubic_sc_Pd__TE_671746005240_003
ElasticConstantsCubic_sc_Pm__TE_616609521732_003
ElasticConstantsCubic_sc_Po__TE_863497212233_003
ElasticConstantsCubic_sc_Pr__TE_005292031021_003
ElasticConstantsCubic_sc_Pt__TE_076340850633_003
ElasticConstantsCubic_sc_Pu__TE_419729545470_003
ElasticConstantsCubic_sc_Ra__TE_148288250717_003
ElasticConstantsCubic_sc_Rb__TE_990069293038_003
ElasticConstantsCubic_sc_Re__TE_579004156439_003
ElasticConstantsCubic_sc_Rh__TE_066588707080_003
ElasticConstantsCubic_sc_Rn__TE_393774451542_003
ElasticConstantsCubic_sc_Ru__TE_675282491689_003
ElasticConstantsCubic_sc_S__TE_258290086299_003
ElasticConstantsCubic_sc_Sb__TE_852524536290_003
ElasticConstantsCubic_sc_Sc__TE_835353995559_003
ElasticConstantsCubic_sc_Se__TE_879795182655_003
ElasticConstantsCubic_sc_Si__TE_231662421461_003
ElasticConstantsCubic_sc_Sm__TE_884540939518_003
ElasticConstantsCubic_sc_Sn__TE_001540855271_003
ElasticConstantsCubic_sc_Sr__TE_528260714382_003
ElasticConstantsCubic_sc_Ta__TE_190221086877_003
ElasticConstantsCubic_sc_Tb__TE_498526430367_003
ElasticConstantsCubic_sc_Tc__TE_512737518036_003
ElasticConstantsCubic_sc_Te__TE_102118023190_003
ElasticConstantsCubic_sc_Th__TE_944093460691_003
ElasticConstantsCubic_sc_Ti__TE_457585945605_003
ElasticConstantsCubic_sc_Tl__TE_815837744860_003
ElasticConstantsCubic_sc_Tm__TE_517628405104_003
ElasticConstantsCubic_sc_U__TE_973748503699_003
ElasticConstantsCubic_sc_V__TE_433971648922_003
ElasticConstantsCubic_sc_W__TE_403249981369_003
ElasticConstantsCubic_sc_Xe__TE_267995401711_003
ElasticConstantsCubic_sc_Y__TE_846999465998_003
ElasticConstantsCubic_sc_Yb__TE_006840472907_003
ElasticConstantsCubic_sc_Zn__TE_617347691220_003
ElasticConstantsCubic_sc_Zr__TE_103738020637_003


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