Title
A single sentence description.
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Equilibrium crystal structure and energy for Rb in AFLOW crystal prototype A_aP1_2_a v000 |
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Description |
Computes the equilibrium crystal structure and energy for Rb in AFLOW crystal prototype A_aP1_2_a at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, b/a, c/a, alpha, beta, gamma. The initial guess for these parameters is: 4.9755, 1.0048236, 1.004904, 119.5488, 119.4172, 90.2172, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/Rb1_ICSD_109019/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:936522065fb030cb |
Species
The supported atomic species.
| Rb |
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 | 2023 |
How to Cite | Click here to download this citation in BibTeX format. |
Funding | Not available |
Short KIM ID
The unique KIM identifier code.
| TE_735627573948_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_A_aP1_2_a_Rb__TE_735627573948_000 |
Citable Link | https://openkim.org/cite/TE_735627573948_000 |
KIM Item Type | Test |
Driver | EquilibriumCrystalStructure__TD_457028483760_000 |
Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
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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 |
Model | Error Categories | Link to Error page |
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EAM_Dynamo_NicholAckland_2016v2_Rb__MO_874930365376_000 | other | view |
Model | Error Categories | Link to Error page |
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LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
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Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Rb__MO_908110223949_004 | other | view |
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Rb__MO_754498969542_004 | other | view |
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Rb__MO_147245690895_004 | other | view |
Model | Error Categories | Link to Error page |
---|---|---|
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 | other | view |
EquilibriumCrystalStructure_A_aP1_2_a_Rb__TE_735627573948_000.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_A_aP1_2_a_Rb__TE_735627573948_000.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_000 appear below.
EquilibriumCrystalStructure__TD_457028483760_000.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure__TD_457028483760_000.zip | Zip | Windows archive |