Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v003

I Nikiforov; Ellad B. Tadmor; Daniel S. Karls; Moon-ki Choi

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EquilibriumCrystalStructure_A_tI8_139_h_Si__TE_468993710876_003

Title A single sentence description.	Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v003
Description	Computes the equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h 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): 6.6881, c/a: 0.57703982, x1: 0.8213634, obtained from OpenKIM Reference Data item RD_322136828324_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_tI8_139_h v003 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_468993710876_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
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_468993710876_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_tI8_139_h_Si__TE_468993710876_003
Citable Link	https://openkim.org/cite/TE_468993710876_003
KIM Item Type	Test
Driver	EquilibriumCrystalStructure__TD_457028483760_003
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt tag:staff@noreply.openkim.org,2025-04-15:property/mass-density-crystal-npt
KIM API Version	2.3
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_tI8_139_h_Si__TE_468993710876_002

Models

DUNN__MD_292677547454_001

Model	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)
DUNN_Gupta_2026N1_Si__MO_246333365926_000	view	120366
DUNN_Gupta_2026N2_Si__MO_433917300633_000	view	165105
DUNN_Gupta_2026N3_Si__MO_798099350634_000	view	115687

EDIP_LAMMPS__MD_783584031339_000

Model	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	188645
EDIP_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_000	view	190247
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000	view	142118

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	152629

LJ__MD_414112407348_003

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)
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 This Model has a disclaimer This model was automatically fit using Lorentz-Berthelot mixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown.		view	200143

MEAM_LAMMPS__MD_249792265679_002

Model	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	207622
MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002	view	204900
MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002	view	169642
MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002	view	166300
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002	view	201537
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002	view	164781
MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001	view	194410
MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002	view	157976
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002	view	187524

MFF__MD_514777050453_001

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)
MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001		view	150989

PolyMLP__MD_367995833009_000

Model	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)
PolyMLP_Seko_2022p1_AlSi__MO_772463641678_000 This Model has a disclaimer Several models from the PolyMLP repository are available for AlSi, all laying on a pareto front of computational speed vs. RMS accuracy. They are labeled p1, p2, p3, p4, p5 in their KIM IDs. Higher numbers mean slower models. The author-recommended model for this system is p1 (this model).	view	188966
PolyMLP_Seko_2022p1_BeSi__MO_788283766723_000 This Model has a disclaimer Several models from the PolyMLP repository are available for BeSi, all laying on a pareto front of computational speed vs. RMS accuracy. They are labeled p1, p2, p3, p4, p5 in their KIM IDs. Higher numbers mean slower models. The author-recommended model for this system is p1 (this model).	view	180518
PolyMLP_Seko_2022p1_LiSi__MO_246471043381_000 This Model has a disclaimer Several models from the PolyMLP repository are available for LiSi, all laying on a pareto front of computational speed vs. RMS accuracy. They are labeled p1, p2, p3, p4, p5 in their KIM IDs. Higher numbers mean slower models. The author-recommended model for this system is p1 (this model).	view	150806
PolyMLP_Seko_2022p1_SiAg__MO_558818721890_000 This Model has a disclaimer Several models from the PolyMLP repository are available for SiAg, all laying on a pareto front of computational speed vs. RMS accuracy. They are labeled p1, p2, p3, p4, p5 in their KIM IDs. Higher numbers mean slower models. The author-recommended model for this system is p1 (this model).	view	192420
PolyMLP_Seko_2022p1_SiIn__MO_197188842574_000 This Model has a disclaimer Several models from the PolyMLP repository are available for SiIn, all laying on a pareto front of computational speed vs. RMS accuracy. They are labeled p1, p2, p3, p4, p5 in their KIM IDs. Higher numbers mean slower models. The author-recommended model for this system is p1 (this model).	view	130634
PolyMLP_Seko_2022p1_SiSn__MO_118151700862_000 This Model has a disclaimer Several models from the PolyMLP repository are available for SiSn, all laying on a pareto front of computational speed vs. RMS accuracy. They are labeled p1, p2, p3 in their KIM IDs. Higher numbers mean slower models. The author-recommended model for this system is p1 (this model).	view	190361

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 This Model has a disclaimer This potential is designed for Si diamond systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 12Dec2018. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.		view	186964
SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 This Model has a disclaimer This potential is designed for Si diamond systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 12Dec2018. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.		view	187524

SW__MD_335816936951_005

Model	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	160710
SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003	view	164781
SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005	view	187925
SW_LeeHwang_2012GGA_Si__MO_040570764911_001	view	192569
SW_LeeHwang_2012LDA_Si__MO_517338295712_001	view	188165
SW_StillingerWeber_1985_Si__MO_405512056662_006	view	153176
SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005	view	153176
SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005	view	189126

Tersoff_LAMMPS__MD_077075034781_005

Model	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	205620
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004	view	174199
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000	view	162533
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000	view	238449
Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004	view	176326
Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004	view	222675
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004	view	222035
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004	view	168001
Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000	view	161561
Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000	view	234846

ThreeBodyBondOrder_KDS__MD_697985444380_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_KDS_KhorDasSarma_1988_Si__MO_722489435928_000		view	1054925

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	199935

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	216270

ThreeBodyCluster_BH__MD_043141570610_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_BH_BiswasHamann_1987_Si__MO_019616213550_000		view	218512

ThreeBodyCluster_Gong__MD_065419309200_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_Gong_Gong_1993_Si__MO_407755720412_000		view	222675

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	233965

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	179060

No Driver

Model	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_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000	view	227079
Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000	view	170796
Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000	view	224677
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000	view	140173
Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000	view	209624
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000	view	170432
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000	view	186290
Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000	view	166847
Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000	view	208583
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000	view	178817
Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000	view	179424
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000	view	126442
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000	view	163505
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000	view	160103
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000	view	155849
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000	view	167698
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000	view	169277
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000	view	239090
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000	view	174381
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000	view	275922
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000	view	216430

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