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EquilibriumCrystalStructure_A2B_mP12_4_4a_2a_HO__TE_477223945963_000

Title
A single sentence description.
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_mP12_4_4a_2a v000
Description Computes the equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_mP12_4_4a_2a 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. The initial guess for these parameters is:
4.4047, 1.6143665, 0.97441369, 61.8402, 0.32550204, 0.96273838, 0.87334756, 0.073718017, 0.24232287, 0.85631657, 0.532338, 0.26726333, 0.31251939, 0.4368971, 0.25895321, 0.85498429, 0.31521191, 0.19174281, 0.7405473, 0.660582, 0.3269794, 0.07240481, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/H2O1_ICSD_31683/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:14dd1a1c2d29e588
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_477223945963_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_mP12_4_4a_2a_HO__TE_477223945963_000
Citable Link https://openkim.org/cite/TE_477223945963_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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 view 295903
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 view 372372
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 view 593455





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