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EquilibriumCrystalStructure_A2B_aP36_1_24a_12a_HO__TE_039698254090_001

Title
A single sentence description.
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_aP36_1_24a_12a v001
Description Computes the equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_aP36_1_24a_12a 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, 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, x26, y26, z26, x27, y27, z27, x28, y28, z28, x29, y29, z29, x30, y30, z30, x31, y31, z31, x32, y32, z32, x33, y33, z33, x34, y34, z34, x35, y35, z35, x36, y36, z36. The initial guess for these parameters is:
8.2683, 0.48035267, 0.9918121, 90.0073, 90.0016, 89.9963, 0.053779792, 0.14236908, 0.087941897, 0.55435801, 0.10930152, 0.91228797, 0.59879635, 0.39200954, 0.04271239, 0.92512891, 0.26465335, 0.84309819, 0.78005029, 0.19543291, 0.72543246, 0.21981212, 0.55381958, 0.22573931, 0.074946076, 0.48396064, 0.34361897, 0.44565947, 0.64165224, 0.4116287, 0.40099259, 0.35918711, 0.54204555, 0.85012776, 0.73262617, 0.08108566, 0.72781052, 0.81542126, 0.2205671, 0.22848146, 0.43523769, 0.77976089, 0.90131231, 0.88914274, 0.4582326, 0.35085497, 0.51854994, 0.91909136, 0.098439389, 0.85936728, 0.95778114, 0.72031585, 0.69594988, 0.7735814, 0.57508909, 0.76619829, 0.65629544, 0.64892026, 0.23213451, 0.41898149, 0.77176492, 0.31485221, 0.28008761, 0.42493568, 0.98513942, 0.15658083, 0.27963161, 0.054112211, 0.27391705, 0.14960492, 0.016850772, 0.58116413, 0.27243202, 0.93475836, 0.72020306, 0.94601905, 0.60603637, 0.58830306, 0.50842284, 0.25036264, 0.001444375, 0.86070926, 0.37280138, 0.75451575, 0.13944476, 0.37627521, 0.25476269, 0.49143721, 0.50072833, 0.500814, 0.75575535, 0.63502666, 0.13993499, 0.25640824, 0.61583091, 0.86022023, 0.9917667, 0.74746044, 0.49920156, 0.24426397, 0.11480498, 0.63966207, 0.36022692, 0.87665422, 0.24485441, 0.74369314, 0.13451893, 0.36045335, 0.63992681, 0.8737381, 0.74480851, 0.0079813658, 0.0012351561, 0.99878983, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/H2O1_ICSD_249224/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:1ebb9c5acefa3972
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_039698254090_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_aP36_1_24a_12a_HO__TE_039698254090_001
Citable Link https://openkim.org/cite/TE_039698254090_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_aP36_1_24a_12a_HO__TE_039698254090_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 6309665





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