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EquilibriumCrystalStructure_A2B5C_aP32_2_4i_10i_2i_AlOSi__TE_593017131292_000

Title
A single sentence description.
Equilibrium crystal structure and energy for AlOSi in AFLOW crystal prototype A2B5C_aP32_2_4i_10i_2i v000
Description Computes the equilibrium crystal structure and energy for AlOSi in AFLOW crystal prototype A2B5C_aP32_2_4i_10i_2i 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, 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. The 2 initial guesses for these parameters are:
1) 7.2048, 1.1012381, 0.78228403, 89.9014, 101.1334, 106.0078, 0.32505552, 0.70403773, 0.45810863, 0.29733245, 0.69883411, 0.95040994, 0.099870306, 0.38625813, 0.64024665, 0.11214089, 0.91748239, 0.16513876, 0.10992186, 0.14649812, 0.12842432, 0.12337149, 0.68615518, 0.18170083, 0.27403775, 0.4547427, 0.95517716, 0.28261726, 0.93485357, 0.93472728, 0.10889145, 0.15284386, 0.66770504, 0.122455, 0.62995559, 0.63900458, 0.28136992, 0.4446318, 0.42785167, 0.2905605, 0.94687155, 0.46637646, 0.50119407, 0.27617172, 0.2446185, 0.50189622, 0.23025, 0.75590714, 0.29607757, 0.06502395, 0.70682201, 0.29084122, 0.3314888, 0.18901533, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TRI/Al2O5Si1_ICSD_77538/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:045b65dfabbef95c
2) 8.6134, 0.61789769, 0.95395546, 83.0537, 66.2483, 81.2349, 0.060135303, 0.20911876, 0.8908643, 0.76886766, 0.75507326, 0.83693904, 0.78748807, 0.27850395, 0.72157209, 0.86688823, 0.10342751, 0.35869003, 0.54416333, 0.61862614, 0.37035855, 0.66212992, 0.59050911, 0.74602759, 0.73796554, 0.80711084, 0.066745073, 0.78342187, 0.80853395, 0.39247129, 0.5386502, 0.13194448, 0.34218551, 0.60435, 0.088126834, 0.83465107, 0.92271581, 0.14047521, 0.12504347, 0.77660486, 0.34767252, 0.49914535, 0.096737125, 0.57666439, 0.17068729, 0.088923651, 0.03525052, 0.32400182, 0.62175615, 0.62928064, 0.5480066, 0.44963496, 0.11445748, 0.76208657, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TRI/Al2O5Si1_ICSD_27985/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:104617f1fd94b029
Species
The supported atomic species.
Al, 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
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TE_593017131292_000
Extended KIM ID
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EquilibriumCrystalStructure_A2B5C_aP32_2_4i_10i_2i_AlOSi__TE_593017131292_000
Citable Link https://openkim.org/cite/TE_593017131292_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)
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100.00% Python


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 8190281
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_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 view 14861918





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