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EquilibriumCrystalStructure_A_oF16_69_gh_Si__TE_099421378389_003

Title
A single sentence description.
 Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v003
Description Computes the equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guess for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation is used:
a (angstrom): 9.2787, b/a: 0.57961783, c/a: 0.52892108, x1: 0.27623302, y2: 0.77184474, obtained from OpenKIM Reference Data item RD_814599313190_000
Species
The supported atomic species.
Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer generated
Contributor I Nikiforov
Maintainer I Nikiforov
Developer I Nikiforov
Ellad B. Tadmor
Daniel S. Karls
Moon-ki Choi
Published on KIM 2025
How to Cite

This Test is archived in OpenKIM [1-4].

[1] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v003 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_099421378389_003

[2] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003. OpenKIM; 2025. doi:10.25950/866c7cfa

[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.
TE_099421378389_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.
EquilibriumCrystalStructure_A_oF16_69_gh_Si__TE_099421378389_003
Citable Link https://openkim.org/cite/TE_099421378389_003
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_003
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3
Simulator Name
The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.
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 EquilibriumCrystalStructure_A_oF16_69_gh_Si__TE_099421378389_002


Models

EDIP_LAMMPS__MD_783584031339_000
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000 view 260600
EDIP_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_000 view 676113
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000 view 231313
EDIP__MD_506186535567_002
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002 view 250540
MEAM_LAMMPS__MD_249792265679_002
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 view 251100
MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002 view 229882
MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002 view 211786
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 view 259931
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 view 193460
MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001 view 192488
MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002 view 241011
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 view 169642
SNAP__MD_536750310735_000
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
SNAP_ZuoChenLi_2019_Si__MO_869330304805_000 view 219830
SW__MD_335816936951_005
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 view 174260
SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003 view 183556
SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005 view 225318
SW_LeeHwang_2012GGA_Si__MO_040570764911_001 view 178148
SW_LeeHwang_2012LDA_Si__MO_517338295712_001 view 206581
SW_StillingerWeber_1985_Si__MO_405512056662_006 view 210104
SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 view 248057
SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 view 186351
Tersoff_LAMMPS__MD_077075034781_005
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 view 276883
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 view 192366
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 view 202209
Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 view 192974
Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004 view 225878
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 view 225237
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004 view 189024
Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 view 194432
Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 view 229882
ThreeBodyBondOrder_PPM__MD_184422512875_000
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 view 201845
ThreeBodyBondOrder_WR__MD_817691861922_000
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000 view 192062
ThreeBodyCluster_KP__MD_527786671773_000
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 view 188964
ThreeBodyCluster_SRS__MD_814842199451_000
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000 view 201298
No Driver
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 view 279739
Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 view 302345
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 view 224447
Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 view 216306
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 view 221774
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 view 304347
Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 view 253187
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 240002
Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 view 330210
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 view 274961
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 view 216306
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 view 291456
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 view 355111
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 view 335814
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 view 213875
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 view 178817
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 view 285931
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 view 303626
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 view 177115


Errors

LJ__MD_414112407348_003
Model Error Categories Link to Error page
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 other view

MEAM_LAMMPS__MD_249792265679_002
Model Error Categories Link to Error page
MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002 other view

MFF__MD_514777050453_001
Model Error Categories Link to Error page
MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 other view

SNAP__MD_536750310735_000
Model Error Categories Link to Error page
SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 other view

Tersoff_LAMMPS__MD_077075034781_005
Model Error Categories Link to Error page
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 other view

ThreeBodyBondOrder_KDS__MD_697985444380_000
Model Error Categories Link to Error page
ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Si__MO_722489435928_000 other view

ThreeBodyCluster_BH__MD_043141570610_000
Model Error Categories Link to Error page
ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 other view

ThreeBodyCluster_Gong__MD_065419309200_000
Model Error Categories Link to Error page
ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 other view

No Driver


Files

LICENSE
Makefile
kimprovenance.edn
kimspec.edn
pipeline.stdin.tpl
requirements.txt
runner

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EquilibriumCrystalStructure__TD_457028483760_003.txz Tar+XZ Linux and OS X archive
EquilibriumCrystalStructure__TD_457028483760_003.zip Zip Windows archive

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