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EquilibriumCrystalStructure_A2B_mP36_4_12a_6a_HO__TE_485558827238_000

Title
A single sentence description.
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_mP36_4_12a_6a v000
Description Computes the equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_mP36_4_12a_6a 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, x12, y12, z12, x13, y13, z13, x14, y14, z14, x15, y15, z15, x16, y16, z16, x17, y17, z17, x18, y18, z18. The initial guess for these parameters is:
8.2827, 0.47984353, 0.98719017, 90.7135, 0.84035067, 0.14125177, 0.70068583, 0.16402336, 0.2395771, 0.093019, 0.034442989, 0.96423266, 0.027496519, 0.21427123, 0.89542321, 0.84371999, 0.34081208, 0.60845731, 0.79944843, 0.47012714, 0.93985151, 0.47481767, 0.33234762, 0.016663116, 0.59728033, 0.025053789, 0.052606709, 0.46924132, 0.90667693, 0.97968866, 0.32362792, 0.40511075, 0.76631841, 0.17388557, 0.52433588, 0.69099989, 0.031808599, 0.70991043, 0.859618, 0.65676512, 0.75255501, 0.0013674865, 0.74771914, 0.49556646, 0.86981338, 0.11210222, 0.99732728, 0.87579586, 0.38705023, 0.3897216, 0.11784383, 0.50245517, 0.2527073, 0.75032061, 0.75284226, 0.11121612, 0.14364587, 0.99318844, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TRI/H2O1_ICSD_249226/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:dce431b6bd194dd9
Species
The supported atomic species.
H, 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_485558827238_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_A2B_mP36_4_12a_6a_HO__TE_485558827238_000
Citable Link https://openkim.org/cite/TE_485558827238_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


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_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 view 3417286
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 view 1085387
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 view 40820948
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 view 1260745
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 view 1519233
Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 view 1458253
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 view 1496116
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 view 2313598





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