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EquilibriumCrystalStructure_A2B_mC168_12_e7i10j_7j_OSi__TE_783988653646_001

Title
A single sentence description.
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC168_12_e7i10j_7j v001
Description Computes the equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC168_12_e7i10j_7j 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, x2, z2, x3, z3, x4, z4, x5, z5, x6, z6, x7, z7, x8, 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, x19, y19, z19, x20, y20, z20, x21, y21, z21, x22, y22, z22, x23, y23, z23, x24, y24, z24, x25, y25, z25. The initial guess for these parameters is:
30.4537, 0.28005464, 0.9721052, 155.8405, 0.90392765, 0.58743917, 0.23009303, 0.36456459, 0.63437564, 0.67866747, 0.20127673, 0.84248647, 0.43691085, 0.71620295, 0.8453212, 0.054967386, 0.90173471, 0.45405463, 0.14255278, 0.2670771, 0.30911771, 0.56461106, 0.7794745, 0.86886302, 0.34898902, 0.20580783, 0.52008445, 0.76102024, 0.21262837, 0.92093148, 0.48411157, 0.2178002, 0.54354028, 0.34155605, 0.2665615, 0.34378651, 0.67614905, 0.26448361, 0.76127535, 0.2796783, 0.2688607, 0.37116713, 0.42728744, 0.28639384, 0.67339271, 0.55440309, 0.27864201, 0.72083346, 0.37631067, 0.31355357, 0.42763671, 0.43416529, 0.31741865, 0.62596501, 0.25100257, 0.18535457, 0.39222124, 0.61284976, 0.1870188, 0.65953486, 0.67238232, 0.31491059, 0.81056319, 0.44654626, 0.81487321, 0.73727014, 0.82234368, 0.18575909, 0.026297793, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCLC/O112Si56_ICSD_85470/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:27e71c19c7e0dbba
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_783988653646_001
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_mC168_12_e7i10j_7j_OSi__TE_783988653646_001
Citable Link https://openkim.org/cite/TE_783988653646_001
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
Previous Version EquilibriumCrystalStructure_A2B_mC168_12_e7i10j_7j_OSi__TE_783988653646_000


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 148977634
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 1829175
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_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 view 87851660
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 view 57823602
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 view 139393791
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 view 100793900
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 view 3174105
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 view 1875628
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 view 2825997





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