Jump to: Models | Files | Wiki

EquilibriumCrystalStructure_A2B_oP72_19_12a_6a_OSi__TE_973790283463_000

Title
A single sentence description.
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP72_19_12a_6a v000
Description Computes the equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP72_19_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, 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:
5.0727, 1.6674946, 5.2980464, 0.42776472, 0.51303171, 0.13880112, 0.7465419, 0.78991647, 0.99019169, 0.58109236, 0.27203114, 0.98848835, 0.25001061, 0.80218774, 0.1567423, 0.081871688, 0.28801345, 0.15577575, 0.7502916, 0.72465419, 0.17570378, 0.58125593, 0.23776397, 0.17769426, 0.079133833, 0.77053897, 0.24965915, 0.58559843, 0.75533133, 0.08298266, 0.43664557, 0.25668885, 0.083282844, 0.42203639, 0.99926925, 0.028243763, 0.92878865, 0.013227504, 0.19473675, 0.38331567, 0.32397558, 0.13874358, 0.50198881, 0.69863408, 0.13856061, 0.38216819, 0.18877492, 0.027958666, 0.49884693, 0.81388649, 0.027767323, 0.88262023, 0.20211739, 0.19469832, 0.0021393339, 0.82749302, 0.19418797, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/O2Si1_ICSD_153470/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:9234fc8908490437
Species
The supported atomic species.
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_973790283463_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_oP72_19_12a_6a_OSi__TE_973790283463_000
Citable Link https://openkim.org/cite/TE_973790283463_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


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_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 view 427441
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_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 view 37383680
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 view 1895507
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 view 827666
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 view 606865
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 view 818904





This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_000 appear below.


EquilibriumCrystalStructure__TD_457028483760_000.txz Tar+XZ Linux and OS X archive
EquilibriumCrystalStructure__TD_457028483760_000.zip Zip Windows archive
Wiki is ready to accept new content.

Login to edit Wiki content