Title
A single sentence description.
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Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP48_156_8a8b8c_8a8b8c v002 |
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Description |
Computes the equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP48_156_8a8b8c_8a8b8c 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, z37, z38, z39, z40, z41, z42, z43, z44, z45, z46, z47, z48. The 6 initial guesses for these parameters are: 1) 3.7984, 19.611073, 0.072915763, 0.19791786, 0.36457926, 0.48959744, 0.98956311, 0.90623484, 0.61459728, 0.73958057, 0.95833323, 0.8749962, 0.70833323, 0.58333489, 0.45833432, 0.33333369, 0.16666935, 0.04166931, 0.65624853, 0.031266524, 0.15624985, 0.28126677, 0.40624967, 0.57290212, 0.86458035, 0.78123471, 0, 0.83332875, 0.12500045, 0.74999748, 0.25000136, 0.62500059, 0.37499967, 0.54167152, 0.94793594, 0.6979178, 0.11457947, 0.23956406, 0.82293567, 0.32291588, 0.4479017, 0.53124914, 0.49999968, 0.41666651, 0.66666951, 0.29166977, 0.20833254, 0.79166938, 0.083334156, 0.91666936, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/S1Zn1_ICSD_42844/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:14a1a43149cefc76 2) 3.7985, 19.603528, 0.40624746, 0.7812499, 0.90627178, 0.65624857, 0.53124767, 0.28124833, 0.15624835, 0.031270018, 0.62500039, 0.50000149, 0.37500207, 0.25000137, 0.12500066, 0.74999985, 1.0285085e-06, 0.87500014, 0.072914616, 0.98955975, 0.82291818, 0.69791682, 0.57291583, 0.19791632, 0.44791523, 0.3229159, 0.95832967, 0.79166864, 0.041670317, 0.66666982, 0.16666997, 0.2916708, 0.54167021, 0.41667114, 0.3645786, 0.11457893, 0.23957932, 0.73958017, 0.4895783, 0.61457911, 0.94791609, 0.86456128, 0.45833684, 0.33333701, 0.5833359, 0.2083361, 0.70833542, 0.083334933, 0.83333096, 0.91666875, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/S1Zn1_ICSD_42843/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:672b2dce9ac59e47 3) 3.7985, 19.607608, 0.40627241, 0.82289784, 0.69791615, 0.90624866, 0.53124798, 0.28125017, 0.15624736, 0.031270303, 0.66667599, 0.49999955, 0.37500021, 0.24999936, 0.1250016, 0.79167056, 2.2341228e-06, 0.87500085, 0.072913403, 0.98955892, 0.86460376, 0.73957974, 0.19791571, 0.61460014, 0.32291818, 0.48957905, 0.95833142, 0.83333578, 0.7083353, 0.58333745, 0.45833361, 0.29166777, 0.16667009, 0.041671267, 0.78125037, 0.3645604, 0.11457773, 0.65624607, 0.94791742, 0.4479153, 0.23957991, 0.57289407, 0.6250026, 0.91666901, 0.74999925, 0.54166573, 0.083335031, 0.41666963, 0.33332989, 0.20833482, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/S1Zn1_ICSD_42995/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:8823af68180b26ec 4) 3.798, 19.611954, 0.031245962, 0.82294101, 0.69794124, 0.94789385, 0.57294066, 0.44794138, 0.32291673, 0.15624799, 0.54167532, 0.41667556, 0.2916749, 0.6666742, 0.12500022, 2.189229e-06, 0.79167419, 0.91666914, 0.90624878, 0.072915094, 0.73957835, 0.65622656, 0.19789327, 0.28124688, 0.48957808, 0.40622712, 0.37499469, 0.87499783, 0.70833525, 0.62499335, 0.45833576, 0.25000203, 0.16666592, 0.04166975, 0.5312264, 0.11457855, 0.8645781, 0.61457788, 0.9896027, 0.23960286, 0.36457992, 0.78122681, 0.58333651, 0.2083371, 0.4999939, 0.083335277, 0.74999275, 0.83333726, 0.33333383, 0.95833689, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/S1Zn1_ICSD_107157/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:8ae386731b7d4e4d 5) 3.7987, 19.60497, 0.40624776, 0.7812493, 0.9062495, 0.65626633, 0.53124939, 0.28124802, 0.15624897, 0.031265919, 0.62500036, 0.50000034, 0.3750011, 0.25000113, 0.1250015, 0.74999963, 1.9656706e-06, 0.87500011, 0.072916088, 0.98956456, 0.86457942, 0.73957956, 0.19791667, 0.57291791, 0.32291571, 0.44791603, 0.95833315, 0.83333404, 0.70833305, 0.54166917, 0.4166704, 0.29167025, 0.16667062, 0.041670797, 0.82291713, 0.11457935, 0.69791642, 0.94791763, 0.61456501, 0.23957862, 0.48957885, 0.36457782, 0.58333215, 0.083335287, 0.66666867, 0.45833501, 0.79166909, 0.33333531, 0.91666956, 0.20833534, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/S1Zn1_ICSD_42989/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:cbc7cd1d4753be2e 6) 3.7984, 19.607308, 0.031273736, 0.7812468, 0.69789396, 0.90627439, 0.57291696, 0.44791478, 0.2812483, 0.15624833, 0.54167563, 0.41667704, 0.24999914, 0.66666995, 0.12500075, 1.6359349e-06, 0.75000124, 0.87500004, 0.989557, 0.82291647, 0.072914587, 0.65624961, 0.19791602, 0.53124833, 0.32289214, 0.40624518, 0.37500299, 0.95832776, 0.79166883, 0.62499875, 0.5000005, 0.29166448, 0.16666975, 0.041671799, 0.73960443, 0.36460291, 0.48957808, 0.23957941, 0.61458008, 0.94791538, 0.11457915, 0.86455732, 0.33333775, 0.45833696, 0.083335638, 0.5833352, 0.20833529, 0.70833691, 0.8333298, 0.9166688, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/S1Zn1_ICSD_42990/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:d26d3684b43cebc3 |
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_hP48_156_8a8b8c_8a8b8c v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_776571449233_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_776571449233_002 |
Extended KIM ID
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| EquilibriumCrystalStructure_AB_hP48_156_8a8b8c_8a8b8c_SZn__TE_776571449233_002 |
Citable Link | https://openkim.org/cite/TE_776571449233_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.
| |
KIM API Version | 2.3 |
Simulator Name
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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 |
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EquilibriumCrystalStructure__TD_457028483760_002.zip | Zip | Windows archive |