| Title
A single sentence description.
|
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A3B5C_mC54_8_3a3b_9a3b_3a v002 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A3B5C_mC54_8_3a3b_9a3b_3a at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guess for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation is used: a (angstrom): 12.4033, b/a: 0.57759628, c/a: 0.9657188, beta: 133.753, x1: 0.031650806, z1: 0.32071133, x2: 0.95983675, z2: 0.67801923, x3: 0.51343087, z3: 0.0096214455, x4: 0.30149763, z4: 0.45131852, x5: 0.0029943997, z5: 0.50513678, x6: 0.91803675, z6: 0.063256047, x7: 0.64162026, z7: 0.27463756, x8: 0.87194075, z8: 0.81133456, x9: 0.69049868, z9: 0.52955215, x10: 0.76655934, z10: 0.14870021, x11: 0.26134485, z11: 0.89145177, x12: 0.34970353, z12: 0.71183554, x13: 0.43069994, z13: 0.64531127, x14: 0.56161965, z14: 0.34066414, x15: 0.00018156839, z15: 0.99974051, x16: 0.75645761, y16: 0.24119291, z16: 0.012256696, x17: 0.80375968, y17: 0.77409786, z17: 0.31855953, x18: 0.19739195, y18: 0.23939895, z18: 0.67601528, x19: 0.60310106, y19: 0.68778974, z19: 0.058897812, x20: 0.95774636, y20: 0.31250488, z20: 0.28009789, x21: 0.038285454, y21: 0.31240887, z21: 0.71292727, obtained from OpenKIM Reference Data item RD_894758082094_000 |
| Species
The supported atomic species.
| Ca, 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 | 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 CaOSi in AFLOW crystal prototype A3B5C_mC54_8_3a3b_9a3b_3a v002 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_115448101381_002 [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_115448101381_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_A3B5C_mC54_8_3a3b_9a3b_3a_CaOSi__TE_115448101381_002 |
| Citable Link | https://openkim.org/cite/TE_115448101381_002 |
| 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 |
| Previous Version | EquilibriumCrystalStructure_A3B5C_mC54_8_3a3b_9a3b_3a_CaOSi__TE_115448101381_001 |
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