| Title
A single sentence description.
|
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB4C4D2_aP44_2_2i_8i_8i_4i v002 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB4C4D2_aP44_2_2i_8i_8i_4i 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): 4.6692, b/a: 2.0595391, c/a: 2.3540007, alpha: 85.9186, beta: 99.9989, gamma: 77.5227, x1: 0.12328596, y1: 0.68833214, z1: 0.94405784, x2: 0.24233505, y2: 0.67481761, z2: 0.74329213, x3: 0.28751347, y3: 0.47809483, z3: 0.67755961, x4: 0.32298576, y4: 0.61764881, z4: 0.57358663, x5: 0.21601656, y5: 0.88754503, z5: 0.76943875, x6: 0.18410823, y6: 0.85040683, z6: 0.61525635, x7: 0.80872337, y7: 0.85306044, z7: 0.987039, x8: 0.80784154, y8: 0.85095895, z8: 0.82864111, x9: 0.093406664, y9: 0.66664621, z9: 0.12800664, x10: 0.39756078, y10: 0.54668391, z10: 0.086657763, x11: 0.54004699, y11: 0.091041342, z11: 0.70597518, x12: 0.22102149, y12: 0.63531942, z12: 0.063913038, x13: 0.88981751, y13: 0.80356954, z13: 0.91688319, x14: 0.25865443, y14: 0.61805537, z14: 0.86031968, x15: 0.19858642, y15: 0.81541748, z15: 0.70671696, x16: 0.28467702, y16: 0.58343822, z16: 0.65766836, x17: 0.33073756, y17: 0.15690925, z17: 0.76914264, x18: 0.58763805, y18: 0.17212251, z18: 0.60503015, x19: 0.43834845, y19: 0.29412414, z19: 0.56019633, x20: 0.80033954, y20: 0.10546599, z20: 0.56057226, x21: 0.19971516, y21: 0.28638766, z21: 0.75332662, x22: 0.28533174, y22: 0.070391748, z22: 0.85205765, obtained from OpenKIM Reference Data item RD_189559936713_000 |
| Species
The supported atomic species.
| C, H, N, 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 | 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 CHNO in AFLOW crystal prototype AB4C4D2_aP44_2_2i_8i_8i_4i v002 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_869588863154_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_869588863154_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_AB4C4D2_aP44_2_2i_8i_8i_4i_CHNO__TE_869588863154_002 |
| Citable Link | https://openkim.org/cite/TE_869588863154_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_AB4C4D2_aP44_2_2i_8i_8i_4i_CHNO__TE_869588863154_001 |
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