| Title
A single sentence description.
|
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_tI2_139_a v003 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_tI2_139_a 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): 4.5185, c/a: 0.90056435, obtained from OpenKIM Reference Data item RD_444446476524_000 2) a (angstrom): 3.8933, c/a: 1.4073408, obtained from OpenKIM Reference Data item RD_935420070036_000 |
| Species
The supported atomic species.
| Ca |
| 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 Ca in AFLOW crystal prototype A_tI2_139_a v003 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_368510241459_003 [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_368510241459_003 |
| 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_A_tI2_139_a_Ca__TE_368510241459_003 |
| Citable Link | https://openkim.org/cite/TE_368510241459_003 |
| 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_A_tI2_139_a_Ca__TE_368510241459_002 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| EAM_Dynamo_ShengKramerCadien_2011_Ca__MO_382426954533_001 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002 | other | view |
| MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ca__MO_159753408472_004 | other | view |
| Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ca__MO_887105884651_004 | other | view |
| Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_004 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| PolyMLP_Seko_2022p1_CaTi__MO_149740904039_000 | other | view |
| PolyMLP_Seko_2022p2_CaGa__MO_576362609785_000 | other | view |
| PolyMLP_Seko_2022p2_CaSc__MO_965847074706_000 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 | other | view |
| Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 | other | view |
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