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EquilibriumCrystalStructure_AB5C2_aP32_2_2i_10i_be3i_CaOSi__TE_949037197041_000

Title
A single sentence description.
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB5C2_aP32_2_2i_10i_be3i v000
Description Computes the equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB5C2_aP32_2_2i_10i_be3i 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, alpha, beta, gamma, 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. The initial guess for these parameters is:
7.3121, 1.0429972, 0.90619658, 81.4657, 84.8904, 69.5232, 0.97127232, 0.28634167, 0.88952091, 0.54154437, 0.17907748, 0.68359548, 0.89954245, 0.039867596, 0.25140484, 0.39881354, 0.51341215, 0.74801532, 0.34758436, 0.74175359, 0.02394655, 0.69536981, 0.56523004, 0.87918659, 0.77355791, 0.62253698, 0.47845873, 0.81002745, 0.91861989, 0.61565122, 0.30048927, 0.11246898, 0.92632539, 0.84240142, 0.24435074, 0.55031107, 0.50191015, 0.86543536, 0.67292103, 0.0038954767, 0.59790901, 0.78130601, 0.75299418, 0.72063101, 0.69834653, 0.80156893, 0.42969912, 0.37424781, 0.31625586, 0.9206846, 0.83960345, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TRI/Ca1O5Si2_ICSD_87498/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:fd1626f64b59f6f1
Species
The supported atomic species.
Ca, O, 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_949037197041_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_AB5C2_aP32_2_2i_10i_be3i_CaOSi__TE_949037197041_000
Citable Link https://openkim.org/cite/TE_949037197041_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)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python


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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 view 898244





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