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EquilibriumCrystalStructure_AB_hP36_156_8a5b5c_8a5b5c_CSi__TE_411315457839_000

Title
A single sentence description.
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c v000
Description Computes the equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c 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, c/a, z1, z2, z3, z4, z5, z6, z7, z8, z9, z10, z11, z12, z13, z14, z15, z16, z17, z18, z19, z20, z21, z22, z23, z24, z25, z26, z27, z28, z29, z30, z31, z32, z33, z34, z35, z36. The initial guess for these parameters is:
3.0939, 14.727528, 0.097173129, 0.20828436, 0.31939456, 0.43050707, 0.54161674, 0.65272563, 0.76389665, 0.98607212, 0.94439838, 0.722225, 0.61108751, 0.49997312, 0.38885955, 0.27774817, 0.16663876, 0.055529197, 0.87509158, 0.041760924, 0.26398337, 0.48620572, 0.70842417, 0.22220372, 0.44442599, 0.99998379, 0.66665165, 0.83331663, 0.59731516, 0.81940175, 0.37509487, 0.15287279, 0.93056624, 0.11109456, 0.33331393, 0.55554072, 0.77773395, 0.88888856, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/C1Si1_ICSD_42859/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:c9df5d1184d1640f
Species
The supported atomic species.
C, 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_411315457839_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_AB_hP36_156_8a5b5c_8a5b5c_CSi__TE_411315457839_000
Citable Link https://openkim.org/cite/TE_411315457839_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 187631
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000 view 206121
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 17745633
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 377898
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 view 569602
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 view 135683
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 129793
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 view 124787
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 view 351906
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 view 160714
Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 view 153867
Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 view 139069
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_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 view 228297
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 view 193033
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 view 128836
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 view 500104





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