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EquilibriumCrystalStructure_A2B_oP36_19_6a_3a_HO__TE_357941691185_001

Title
A single sentence description.
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oP36_19_6a_3a v001
Description Computes the equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oP36_19_6a_3a 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, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8, x9, y9, z9. The 2 initial guesses for these parameters are:
1) 8.1191, 0.48961092, 1.026296, 0.83845746, 0.47836404, 0.96628547, 0.79578162, 0.76492415, 0.093553911, 0.46884529, 0.31664231, 0.77254463, 0.32596556, 0.39780952, 0.65311513, 0.47422216, 0.58779072, 0.28548628, 0.41136067, 0.86541171, 0.41356467, 0.74759139, 0.62405845, 0.0067511032, 0.38746532, 0.49611754, 0.74525964, 0.51092873, 0.76730654, 0.36110249, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TRI/H2O1_ICSD_249225/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:720db8ce0329fde5
2) 8.2589, 0.9950962, 0.48077831, 0.097305262, 0.70813356, 0.26530607, 0.051989085, 0.83803108, 0.98263773, 0.71892355, 0.5253079, 0.42594557, 0.57438272, 0.4072474, 0.35812944, 0.65035836, 0.16965877, 0.89276677, 0.77331858, 0.030999137, 0.81230787, 0.0065604222, 0.74885543, 0.1238067, 0.63829749, 0.49584252, 0.24923831, 0.74486096, 0.11131757, 0.99185725, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TRI/H2O1_ICSD_249224/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:d9284dc88ec6cd75
Species
The supported atomic species.
H, 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 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_357941691185_001
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_A2B_oP36_19_6a_3a_HO__TE_357941691185_001
Citable Link https://openkim.org/cite/TE_357941691185_001
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_001
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3
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_A2B_oP36_19_6a_3a_HO__TE_357941691185_000


No Driver
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_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 view 1734057
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 view 1994206
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 view 3516673
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 view 38820826
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 view 6725940
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 view 1740351
Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 view 1639942
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 view 3625736
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 view 33688520
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 view 91413765





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