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EquilibriumCrystalStructure_A_cP46_223_cik_Si__TE_412104514182_000

Title
A single sentence description.
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v000
Description Computes the equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, x2, y3, z3. The initial guess for these parameters is:
10.227, 0.68367841, 0.30783925, 0.1171895, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/CUB/Si1_ICSD_189393/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:5c0a166d6f99ed4f
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 2023
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_412104514182_000
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_cP46_223_cik_Si__TE_412104514182_000
Citable Link https://openkim.org/cite/TE_412104514182_000
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_000
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


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 304029
EDIP_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_000 view 271881
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000 view 434441
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 view 534411
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 321166
MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002 view 323325
MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002 view 307033
MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002 view 267169
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 view 350119
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 view 292862
MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001 view 298619
MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002 view 271365
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 view 318769
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 299225
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 373810
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 272175
SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005 view 385646
SW_LeeHwang_2012GGA_Si__MO_040570764911_001 view 381837
SW_LeeHwang_2012LDA_Si__MO_517338295712_001 view 281746
SW_StillingerWeber_1985_Si__MO_405512056662_006 view 255905
SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 view 311341
SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 view 401600
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 428036
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 view 392658
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 view 261279
Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004 view 274236
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 view 262236
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004 view 252813
Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 view 351462
Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 view 355271
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 268641
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 276592
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 244788
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 359379
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 346489
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 420668
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 368370
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_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 view 339611
Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 view 287709
Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 view 27014728
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 view 20081169
Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 view 453677
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 view 820326
Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 view 340200
Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 view 337329
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 view 297500
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 view 445581
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 view 454821
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 view 344323
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 view 492934
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 view 278433
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 view 3115104
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 view 3411339
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 view 4013348
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 view 8984073


EDIP__MD_506186535567_002
Model Error Categories Link to Error page
EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002 other view

MEAM_LAMMPS__MD_249792265679_001

MEAM_LAMMPS__MD_249792265679_002
Model Error Categories Link to Error page
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 other view

SNAP__MD_536750310735_000
Model Error Categories Link to Error page
SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 other view

SW__MD_335816936951_005
Model Error Categories Link to Error page
SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003 other view

Tersoff_LAMMPS__MD_077075034781_005

No Driver




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