| Title
A single sentence description.
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Equilibrium crystal structure and energy for ReSi in AFLOW crystal prototype A4B7_mC44_8_8a_14a v000 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for ReSi in AFLOW crystal prototype A4B7_mC44_8_8a_14a at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guesses for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are used: 1) a (angstrom): 23.3192, b/a: 0.13554496, c/a: 0.35799684, beta: 87.1135, x1: 0.2743033, z1: 0.52001982, x2: 0.39826023, z2: 0.63364458, x3: 0.52281628, z3: 0.77543509, x4: 0.65230287, z4: 0.89061701, x5: 0.76870223, z5: 0.03006325, x6: 0.89839611, z6: 0.14992919, x7: 0.023547951, z7: 0.28352778, x8: 0.14936617, z8: 0.41133721, x9: 0.41377046, z9: 0.91938642, x10: 0.57832139, z10: 0.1032331, x11: 0.98075251, z11: 0.57835823, x12: 0.85542096, z12: 0.44009225, x13: 0.73019792, z13: 0.31559452, x14: 0.23492704, z14: 0.81668769, x15: 0.10481122, z15: 0.70642581, x16: 0.99562368, z16: 0.99879825, x17: 0.82682656, z17: 0.76582729, x18: 0.6905166, z18: 0.60570018, x19: 0.56794739, z19: 0.47527229, x20: 0.44193542, z20: 0.34448154, x21: 0.31632785, z21: 0.21169684, x22: 0.18279586, z22: 0.11047367, obtained from OpenKIM Reference Data item RD_475477025352_000 2) a (angstrom): 23.4394, b/a: 0.1340862, c/a: 0.35728304, beta: 87.394, x1: 0.12521539, z1: 0.12517003, x2: 0.25156391, z2: 0.25600259, x3: 0.37510887, z3: 0.37810364, x4: 0.50279378, z4: 0.50408743, x5: 0.62096731, z5: 0.64443729, x6: 0.75180102, z6: 0.7623136, x7: 0.87180005, z7: 0.89303181, x8: 0.0013111793, z8: 0.019361634, x9: 0.95765386, z9: 0.3107289, x10: 0.94207078, z10: 0.6718051, x11: 0.83508833, z11: 0.18039436, x12: 0.79594074, z12: 0.47688713, x13: 0.7057124, z13: 0.061258473, x14: 0.69586957, z14: 0.43761172, x15: 0.5832682, z15: 0.93096159, x16: 0.543397, z16: 0.21852567, x17: 0.42045102, z17: 0.07852988, x18: 0.34035984, z18: 0.6766265, x19: 0.29060023, z19: 0.96267191, x20: 0.17048195, z20: 0.82878766, x21: 0.093498366, z21: 0.42371111, x22: 0.041446201, z22: 0.72409197, obtained from OpenKIM Reference Data item RD_264611556522_000 |
| Species
The supported atomic species.
| Re, Si |
| 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 | 2025 |
| How to Cite |
This Test is archived in OpenKIM [1-4]. [1] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for ReSi in AFLOW crystal prototype A4B7_mC44_8_8a_14a v000 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_138360746035_000 [2] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003. OpenKIM; 2025. doi:10.25950/866c7cfa [3] 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 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_138360746035_000 |
| 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_A4B7_mC44_8_8a_14a_ReSi__TE_138360746035_000 |
| Citable Link | https://openkim.org/cite/TE_138360746035_000 |
| KIM Item Type | Test |
| Driver | EquilibriumCrystalStructure__TD_457028483760_003 |
| Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
| |
| 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 |
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