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EquilibriumCrystalStructure_A5B3C3_mP44_14_5e_3e_3e_HNO__TE_905260947825_000

Title
A single sentence description.
Equilibrium crystal structure and energy for HNO in AFLOW crystal prototype A5B3C3_mP44_14_5e_3e_3e v000
Description Computes the equilibrium crystal structure and energy for HNO in AFLOW crystal prototype A5B3C3_mP44_14_5e_3e_3e 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, b/a, c/a, beta, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8, x9, y9, z9, x10, y10, z10, x11, y11, z11. The 2 initial guesses for these parameters are:
1) 11.4728, 0.58720626, 0.88032564, 140.7038, 0.18414071, 0.67712502, 0.55062421, 0.34012316, 0.71155788, 0.80122187, 0.45303528, 0.81114502, 0.64696441, 0.5047724, 0.90379591, 0.84259812, 0.29943984, 0.96184227, 0.58159993, 0.32452543, 0.67643301, 0.68964605, 0.39602434, 0.85169009, 0.68580764, 0.79653723, 0.78776209, 0.18798485, 0.94217565, 0.78042563, 0.38127414, 0.77763821, 0.69194475, 0.063784213, 0.66150014, 0.89554521, 0.11039061, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/H5N3O3_ICSD_170796/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:1d2f8e0cf585cd59
2) 10.5042, 0.62996706, 0.93499743, 136.9786, 0.81547225, 0.034005178, 0.098991284, 0.97830708, 0.19011122, 0.1631245, 0.0072118383, 0.10183579, 0.34462436, 0.81360272, 0.299717, 0.28120376, 0.68118299, 0.32568897, 0.044780968, 0.90727945, 0.15090972, 0.19404999, 0.81938749, 0.32889393, 0.18299182, 0.7025937, 0.77225827, 0.31230258, 0.85397124, 0.8672569, 0.39746417, 0.699781, 0.67402942, 0.42005047, 0.56371267, 0.78329366, 0.12641132, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/H5N3O3_ICSD_162750/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:1ef164a48bac8d70
Species
The supported atomic species.
H, N, O
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_905260947825_000
Extended KIM ID
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EquilibriumCrystalStructure_A5B3C3_mP44_14_5e_3e_3e_HNO__TE_905260947825_000
Citable Link https://openkim.org/cite/TE_905260947825_000
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_001
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)
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100.00% Python


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 21040371
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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 view 115042780
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 view 127426558
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 view 44690736


  • No Errors associated with this Test




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