| Title
A single sentence description.
|
Crystal structure and binding potential versus applied hydrostatic pressure for CFe in AFLOW crystal prototype AB2_oP12_62_c_2c v000 |
|---|---|
| Description | This Test computes the crystal structure and binding potential versus applied hydrostatic pressure for CFe in AFLOW crystal prototype AB2_oP12_62_c_2c. A scan over negative and positive hydrostatic pressures is performed, with a symmetry-constrained minimization of the cell and internal degrees of freedom at each step. Binding potential energy, volume, mass density, and the cell and internal crystal structure parameters are reported at each pressure step. The negative pressure scan is stopped when the volume reaches 4 times the zero-pressure volume, and the positive pressure scan is stopped when the volume reaches 0.25 the zero-pressure volume. |
| Species
The supported atomic species.
| C, Fe |
| 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 |
| Published on KIM | 2025 |
| How to Cite |
This Test is archived in OpenKIM [1-4]. [1] Crystal structure and binding potential versus applied hydrostatic pressure for CFe in AFLOW crystal prototype AB2_oP12_62_c_2c v000 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_555610300564_000 [2] Nikiforov I. Crystal structure and binding potential versus applied hydrostatic pressure v000. OpenKIM; 2025. doi:10.25950/687267bf [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 Click here to download the above citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_555610300564_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.
| CrystalStructureAndEnergyVsPressure_AB2_oP12_62_c_2c_CFe__TE_555610300564_000 |
| Citable Link | https://openkim.org/cite/TE_555610300564_000 |
| KIM Item Type | Test |
| Driver | CrystalStructureAndEnergyVsPressure__TD_685283176869_000 |
| Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
| |
| KIM API Version | 2.4 |
| 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 |
| Model | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 | view | 9765660 | |
| MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 | view | 13466664 |
| Model | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 | view | 22224605 | |
| Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 | view | 20192796 |
| CrystalStructureAndEnergyVsPressure_AB2_oP12_62_c_2c_CFe__TE_555610300564_000.txz | Tar+XZ | Linux and OS X archive |
| CrystalStructureAndEnergyVsPressure_AB2_oP12_62_c_2c_CFe__TE_555610300564_000.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver CrystalStructureAndEnergyVsPressure__TD_685283176869_000 appear below.
| CrystalStructureAndEnergyVsPressure__TD_685283176869_000.txz | Tar+XZ | Linux and OS X archive |
| CrystalStructureAndEnergyVsPressure__TD_685283176869_000.zip | Zip | Windows archive |