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EquilibriumCrystalStructure_A_cI20_217_ce_N__TE_269245041750_000

Title
A single sentence description.
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cI20_217_ce v000
Description Computes the equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cI20_217_ce 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, x1, x2. The initial guess for these parameters is:
5.878, 0.63332537, 0.28144238, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCC/N2_ICSD_290500/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:058c7ab1a6e960b7
Species
The supported atomic species.
N
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_269245041750_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_cI20_217_ce_N__TE_269245041750_000
Citable Link https://openkim.org/cite/TE_269245041750_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


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 428692
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_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 view 254478
MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_002 view 131707
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MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 view 107265
MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 view 221249
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_BereSerra_2006_GaN__MO_861114678890_001 view 105719
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_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 view 93572
Tersoff_LAMMPS_NordAlbeErhart_2003_GaN__MO_612061685362_004 view 119265
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_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001 view 104164
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Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_000 view 110136
Sim_LAMMPS_Polymorphic_NordAlbeErhart_2003_GaN__SM_333071728528_000 view 140542
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 view 211144
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 view 199364
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 view 251488





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