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TriclinicPBCEnergyAndForces__TD_892847239811_002

Title
A single sentence description.
Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v002
Description Given an extended xyz file corresponding to a non-orthogonal periodic box of atoms, create a LAMMPS file with the given positions/species and compute the total potential energy and atomic forces.
Disclaimer
A short statement of applicability which will accompany any results computed using it. A developer can use the disclaimer to inform users of the intended use of this KIM Item.
See Test Driver source for formatting instructions for extended xyz file.
Contributor karls
Maintainer karls
Author Daniel S. Karls
Publication Year 2018
Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
TD_892847239811_002
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.
TriclinicPBCEnergyAndForces__TD_892847239811_002
DOI 10.25950/fd347bd7
https://doi.org/10.25950/fd347bd7
https://search.datacite.org/works/10.25950/fd347bd7
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.
LAMMPS
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 TriclinicPBCEnergyAndForces__TD_892847239811_001

Tests using this Test Driver

TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_006970922000_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_019211966087_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_034878629275_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_039079156256_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_053666885967_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_058727825087_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_061320330510_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_068509008767_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_069194514336_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_086355083196_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_088231830433_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_088950479910_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_091010907707_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_095711404967_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_112868391495_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_138238160003_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_161080440581_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_180219141384_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_187861681071_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_208583144102_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_210428803325_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_245985563493_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_251106551499_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_257368666705_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_258561784056_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_266120009713_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_310416606864_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_326197759865_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_327148800867_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_341549139628_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_349817016790_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_362027430143_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_372452648995_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_398648437297_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_413281952688_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_419011531126_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_423953385754_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_444153560531_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_460626298310_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_467157446530_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_467461406004_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_477157016040_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_489184434287_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_491158930813_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_525885271618_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_537577604193_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_544548526193_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_558585668242_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_567860806159_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_582169838985_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_583566426570_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_592655691127_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_611058796574_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_621596676586_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_624372701916_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_635670615189_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_669921510232_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_728246768343_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_738758220680_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_741104487208_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_743250279567_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_748079947543_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_755304444000_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_780517372665_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_789907260699_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_803281224706_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_826974032831_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_828986416956_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_842964916881_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_846886253377_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_866098219931_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_899605034337_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_904285247857_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_907592504706_002
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_993235727767_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_011737928265_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_019010534984_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_042368129846_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_060837380616_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_066954718002_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_096772871956_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_101833347278_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_106104118798_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_106321351186_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_107978473001_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_119145599249_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_125982280879_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_125984295329_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_129869641330_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_156454989759_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_169154663648_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_170040462245_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_175527195062_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_194739161149_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_196824359333_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_197234348485_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_204617282470_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_220021236324_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_224122724134_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_228043886938_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_228742625670_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_230985813881_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_243133259118_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_244147573245_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_252121465397_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_259056620420_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_271635016552_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_283023331911_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_295138958978_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_298657706611_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_312723506853_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_330599563349_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_331734041837_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_354725900270_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_357210670763_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_363465811294_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_364968429023_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_365595740436_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_406636179613_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_420332879023_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_431992073278_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_445358041415_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_452315323730_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_452924644784_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_458550526973_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_463860777422_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_464168810035_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_515806341317_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_519814305248_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_537994396657_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_574867300956_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_576787868782_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_577696126222_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_588525797048_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_591405049706_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_594338366106_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_598449307306_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_600501096155_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_606167975629_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_610953992516_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_616941526818_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_617089894886_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_621088560027_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_653289688123_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_666081805091_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_671640172912_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_683109219969_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_684511600380_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_684804390502_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_693140200195_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_699904472892_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_714127069205_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_719646695404_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_730383734092_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_759953914563_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_762518484034_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_764378828817_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_765038830583_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_769462890349_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_781284472336_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_799244319460_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_804444722273_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_807619371826_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_814324243372_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_836122267802_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_836705085744_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_861637083282_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_889421673439_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_911154113667_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_919472770261_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_927948359831_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_933603667156_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_945112883086_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_949866361891_002
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_970316490143_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_047848074253_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_156343936527_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_166068025010_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_248031166031_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_297342821162_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_342987033232_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_364078758453_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_468052402821_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_472057231455_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_473441518131_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_485000109525_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_497684729051_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_527368239372_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_528328635044_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_571729659368_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_670675866617_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_791449322267_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_878693411069_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_917431603146_002
TriclinicPBCEnergyAndForces_random_64atom_Si__TE_932221212857_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_076266100665_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_089089778293_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_098909314302_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_100827706558_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_250594644458_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_399477196111_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_462988072755_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_530947949518_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_547937465620_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_549707618797_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_645984669981_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_669869445109_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_689353503607_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_752437842428_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_813738715281_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_917900611141_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_930446853827_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_935045304211_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_960988520625_002
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_974344497067_002


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