Title
A single sentence description.
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Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP36_156_7a6b5c_7a6b5c v002 |
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Description |
Computes the equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP36_156_7a6b5c_7a6b5c 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, c/a, z1, z2, z3, z4, z5, z6, z7, z8, z9, z10, z11, z12, z13, z14, z15, z16, z17, z18, z19, z20, z21, z22, z23, z24, z25, z26, z27, z28, z29, z30, z31, z32, z33, z34, z35, z36. The 2 initial guesses for these parameters are: 1) 3.7984, 14.705981, 0.20830085, 0.31944041, 0.48607715, 0.59722565, 0.7639261, 0.93052555, 0.041666996, 3.0787031e-06, 0.88888906, 0.72222939, 0.55556811, 0.44443115, 0.27777724, 0.16665892, 0.70830175, 0.819445, 0.98614529, 0.37499897, 0.15277928, 0.54170475, 0.94444759, 0.77778714, 0.66665821, 0.50000093, 0.33332813, 0.11111334, 0.097226755, 0.26392329, 0.43055609, 0.65277928, 0.87500109, 0.22222294, 0.38888899, 0.6111128, 0.83333021, 0.055558513, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/S1Zn1_ICSD_42190/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:ebf96156b7886d78 2) 3.7985, 14.705041, 0.9861378, 0.81944618, 0.70830653, 0.15277863, 0.31941664, 0.43056936, 0.59719823, 0.9444466, 0.7777837, 0.66666192, 0.5555495, 0.38889602, 0.2777753, 0.11111505, 0.20833202, 0.041666577, 0.37502972, 0.5416705, 0.76391957, 0.93053214, 1.2955625e-06, 0.16666622, 0.3333312, 0.49999769, 0.72222675, 0.88889045, 0.65280843, 0.097226332, 0.26388907, 0.48611297, 0.87500115, 0.83332928, 0.61111161, 0.44444709, 0.2222193, 0.055559172, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/S1Zn1_ICSD_42193/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:ee4b121ab9270809 |
Species
The supported atomic species.
| S, Zn |
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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Computer generated |
Contributor |
I Nikiforov |
Maintainer |
I Nikiforov |
Developer |
I Nikiforov Ellad B. Tadmor Daniel S. Karls Moon-ki Choi |
Published on KIM | 2024 |
How to Cite |
This Test originally published in [1] is archived in OpenKIM [2-5]. [1] Curtarolo S, Setyawan W, Wang S, Xue J, Yang K, Taylor RH, et al. AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations. Computational Materials Science [Internet]. 2012;58:227–35. Available from: https://www.sciencedirect.com/science/article/pii/S0927025612000687 doi:10.1016/j.commatsci.2012.02.002 [2] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP36_156_7a6b5c_7a6b5c v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_509745679594_002 [3] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002. OpenKIM; 2024. doi:10.25950/2f2c4ad3 [4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format. |
Funding | Not available |
Short KIM ID
The unique KIM identifier code.
| TE_509745679594_002 |
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_AB_hP36_156_7a6b5c_7a6b5c_SZn__TE_509745679594_002 |
Citable Link | https://openkim.org/cite/TE_509745679594_002 |
KIM Item Type | Test |
Driver | EquilibriumCrystalStructure__TD_457028483760_002 |
Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
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KIM API Version | 2.3 |
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_AB_hP36_156_7a6b5c_7a6b5c_SZn__TE_509745679594_001 |
EquilibriumCrystalStructure_AB_hP36_156_7a6b5c_7a6b5c_SZn__TE_509745679594_002.txz | Tar+XZ | Linux and OS X archive |
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EquilibriumCrystalStructure__TD_457028483760_002.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure__TD_457028483760_002.zip | Zip | Windows archive |