Jump to: Tests | Visualizers | Files | Wiki

Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000

Interatomic potential for Aluminum (Al), Calcium (Ca), Carbon (C), Copper (Cu), Gold (Au), Hydrogen (H), Lead (Pb), Nickel (Ni), Oxygen (O), Palladium (Pd), Phosphorus (P), Platinum (Pt), Potassium (K), Silicon (Si), Silver (Ag), Sodium (Na), Sulfur (S).
Use this Potential

Title
A single sentence description.
 LAMMPS PCFF bonded force-field combined with IFF non-bonded 9-6 Lennard-Jones potentials for metal interactions v000
Citations

This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on.

The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel.

The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied.

The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP).

Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis.

OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.

This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information.

Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the  .
Description This "supermodel" allows the use of PCFF bonded force-fields for covalent bonds, and the IFF non-bonded 9-6 Lennard-Jones potentials for interactions with between ceramic inorganics and several face-centered cubic metals (Ag, Al, Au, Cu, Ni, Pb, Pd, Pt). the model reproduces densities, surface tensions, interface properties with water and (bio)organic molecules, as well as mechanical properties in quantitative (<0.1%) to good qualitative (25%) agreement with experiment under ambient conditions. Deviations associated with earlier LJ models have been reduced by 1 order of magnitude due to the precise fit of the new models to densities and surface tensions under standard conditions, which also leads to significantly improved results for surface energy anisotropies, interface tensions, and mechanical properties. The performance is comparable to tight-binding and embedded atom models at up to a million times lower computational cost. The models extend classical simulation methods to metals and a variety of nanostructured materials through the PCFF. Limitations include the neglect of electronic structure effects and the restriction to noncovalent interactions with the metals.
Species
The supported atomic species.
Ag, Al, Au, C, Ca, Cu, H, K, Na, Ni, O, P, Pb, Pd, Pt, S, Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Ronald E. Miller
Maintainer I Nikiforov
Developer Hendrik Heinz
Fateme S. Emami
Tzu-Jen Lin
Ratan K. Mishra
Published on KIM 2019
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
SM_039297821658_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.
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000
DOI 10.25950/9bb85c6e
https://doi.org/10.25950/9bb85c6e
https://commons.datacite.org/doi.org/10.25950/9bb85c6e
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type class2
Simulator Potential class2
Run Compatibility special-purpose-models

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
N/A vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
 Results Files
N/A vc-dimer-continuity-c1 informational
The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.
 Results Files
N/A vc-memory-leak informational
The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.
 Results Files

Visualizers (in-page)


BCC Lattice Constant

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

(No matching species)

Diamond Lattice Constant

This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Graphs are generated for each species supported by the model.

(No matching species)

FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

SC Lattice Constant

This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Cubic Crystal Basic Properties Table

Species: Ag

Species: Al

Species: Au

Species: C

Species: Ca

Species: Cu

Species: H

Species: K

Species: Na

Species: Ni

Species: O

Species: P

Species: Pb

Species: Pd

Species: Pt

Species: S

Species: Si



Tests

  • No Tests associated with this Model
  • Tests are paired to Models through Test Results



Errors

DislocationCoreEnergyCubic__TD_452950666597_002

EquilibriumCrystalStructure__TD_457028483760_000
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype A14B19_hR66_167_b2cef_2ce2f v000 other view
Equilibrium crystal structure and energy for CuSi in AFLOW crystal prototype A15B4_cI76_220_ae_c v000 other view
Equilibrium crystal structure and energy for CH in AFLOW crystal prototype A19B34_mP106_4_19a_34a v000 other view
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype A21B8_tI116_88_a5f_2f v000 other view
Equilibrium crystal structure and energy for OP in AFLOW crystal prototype A2B_mC48_15_2e3f_2f v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_2ghi4j_3j v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_cehi_gh v000 other view
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cF4_225_a v000 other view
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cI2_229_a v000 other view

EquilibriumCrystalStructure__TD_457028483760_001
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for HNaOSi in AFLOW crystal prototype A10B2C8D_aP42_2_10i_2i_8i_i v000 other view
Equilibrium crystal structure and energy for HNaOSi in AFLOW crystal prototype A12B2C9D_mP48_4_12a_2a_9a_a v000 other view
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A12BC19_hP64_194_ab2fk_c_efh2k v000 other view
Equilibrium crystal structure and energy for AlCaOSi in AFLOW crystal prototype A12BC27D4_hP44_147_2g_a_bd4g_2d v000 other view
Equilibrium crystal structure and energy for AlCa in AFLOW crystal prototype A14B13_mC54_12_gh3ij_a2i2j v000 other view
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype A21B8_tI116_88_a5f_2f v001 other view
Equilibrium crystal structure and energy for AlCaOSi in AFLOW crystal prototype A2B2C7D_tP24_113_e_e_cef_a v000 other view
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A2B3_cP10_224_b_d v001 other view
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B3_hR10_167_c_e v001 other view
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B3_mC10_12_i_ai v001 other view
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B3_mC20_12_2i_3i v001 other view
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B3_oC20_63_ac_cf v001 other view
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A2B3_oF40_43_b_ab v001 other view
Equilibrium crystal structure and energy for AuO in AFLOW crystal prototype A2B3_oF40_43_b_ab v001 other view
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B3_oP20_60_d_cd v001 other view
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B3_oP40_33_4a_6a v001 other view
Equilibrium crystal structure and energy for AlCaOSi in AFLOW crystal prototype A2B3C12D3_cI160_230_a_c_h_d v000 other view
Equilibrium crystal structure and energy for HOSi in AFLOW crystal prototype A2B3C2_hR28_148_cf_2f_cf v000 other view
Equilibrium crystal structure and energy for AlCaSi in AFLOW crystal prototype A2B3C2_oI14_71_e_af_f v000 other view
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A2B3C6_cP33_221_cd_ag_fh v000 other view
Equilibrium crystal structure and energy for NaOSi in AFLOW crystal prototype A2B3C_oC24_36_b_ab_a v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_hP14_164_abd_di_d v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_hP14_186_ab_bc_b v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_mP28_14_2e_4e_e v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_mP56_14_4e_8e_2e v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_oP84_33_6a_12a_3a v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_tI14_139_e_ce_a v000 other view
Equilibrium crystal structure and energy for AlOSi in AFLOW crystal prototype A2B5C_aP32_2_4i_10i_2i v000 other view
Equilibrium crystal structure and energy for AlOSi in AFLOW crystal prototype A2B5C_mC32_15_f_e2f_c v000 other view
Equilibrium crystal structure and energy for AlOSi in AFLOW crystal prototype A2B5C_oC32_63_f_c2f_c v000 other view
Equilibrium crystal structure and energy for AlOSi in AFLOW crystal prototype A2B5C_oP32_58_eg_3gh_g v000 other view
Equilibrium crystal structure and energy for NaOSi in AFLOW crystal prototype A2B7C3_mC48_15_f_e3f_af v000 other view
Equilibrium crystal structure and energy for NaOSi in AFLOW crystal prototype A2B7C3_mP48_14_2e_7e_3e v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP12_1_8a_4a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP18_1_12a_6a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP24_1_16a_8a v001 other view
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_aP36_1_24a_12a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP36_1_24a_12a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP48_2_16i_8i v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP54_1_36a_18a v001 other view
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype A2B_cF12_225_c_a v001 other view
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B_cF12_225_c_a v001 other view
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype A2B_cF12_225_c_a v001 other view
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype A2B_cF12_225_c_a v001 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype A2B_cF12_225_c_a v001 other view
Equilibrium crystal structure and energy for NaO in AFLOW crystal prototype A2B_cF12_225_c_a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF12_225_c_a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF144_210_fg_g v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF24_227_c_a v001 other view
Equilibrium crystal structure and energy for AlCa in AFLOW crystal prototype A2B_cF24_227_c_b v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF408_227_efgh_aeg v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF96_227_cf_e v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI144_206_2de_e v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI36_217_g_d v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI48_206_ad_c v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_199_2bc_c v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_211_hi_i v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_230_g_d v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_cP12_205_c_a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP12_205_c_a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP144_224_ij2k_l v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP24_198_ab_2a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP36_195_fgj_j v001 other view
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A2B_cP6_224_b_a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_205_2d_d v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_223_jk_j v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP12_182_cg_f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP12_194_cg_f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_162_fgi_k v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_179_ab_b v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_194_gh_h v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_162_2ijk_l v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_g3h_i v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_ghi_i v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_j2lm_n v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_jk2l_n v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_181_fhij_k v001 other view
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_hP36_185_2cd_2c v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_194_ghk_k v001 other view
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A2B_hP3_164_d_a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP72_180_4k_gik v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_154_c_a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_180_i_d v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_148_2f_f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_148_def_f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_166_def_h v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_167_de_e v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_2fgh_i v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_fg2h_i v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_d3e_f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_def_f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR72_148_8f_4f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR9_155_de_e v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC168_12_e7i10j_7j v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC18_5_3c_ac v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_15_aef_f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_15_cef_f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_4c_2c v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_ab3c_2c v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_9_4a_2a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_eg2i4j_3j v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_gh2i4j_3j v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_5_12c_ab5c v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_8_4a10b_6b v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_4i6j_2i3j v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_g3i6j_4j v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_13_abce_g v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_3_ab3e_2e v001 other view
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_mP12_4_4a_2a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_4_4a_2a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_6_2a2b2c_2a2b v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_7_4a_2a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP24_14_4e_2e v001 other view
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_mP36_4_12a_6a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP48_14_8e_4e v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP48_14_ad7e_4e v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP54_13_ae8g_f4g v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP84_10_i4m3n10o_7o v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_63_acd2fg2h_cfgh v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_65_ehnopq2r_gopr v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC24_20_abc_c v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_63_defg_h v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_64_cdef_g v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_68_cegh_i v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_36_2a5b_2a2b v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_63_def3g_2c2g v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC96_21_2ehk6l_4l v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF216_69_himn3p_f2mp v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF48_70_ce_f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF96_70_c2ef_h v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI108_71_egkl2n2o_hlno v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI24_24_bcd_2a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI24_46_abc_c v001 other view
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oI48_72_cdefg_k v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP12_33_2a_a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP12_60_d_c v001 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype A2B_oP12_62_2c_c v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_19_4a_2a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_48_eghi_m v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_50_eghi_m v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_54_abcd_f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_54_acde_f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_56_ace_e v001 other view
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oP36_19_6a_3a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP36_60_3d_cd v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP48_55_gh3i_2i v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP72_19_12a_6a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI12_122_d_a v001 other view
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype A2B_tI12_140_h_a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI24_82_2g_g v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI24_98_ce_f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_120_ehi_i v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_2ij_fi v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_fij_j v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_98_2cef_g v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ehlm_jl v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ijkl_m v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_fg2h_i v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP12_92_b_a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_116_eij_j v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_118_fhi_i v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_125_efk_m v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_132_fil_n v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_95_bcd_d v001 other view
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_tP36_92_3b_ab v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_92_3b_ab v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_96_3b_ab v001 other view
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype A2B_tP3_123_e_a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP3_123_h_a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_114_4e_2e v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_125_ijlm_n v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_f2hi_k v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_fik_k v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_133_hjk_k v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_85_4g_2g v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_tP6_131_i_e v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP6_136_f_a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP96_127_fg2jk2l_jkl v001 other view
Equilibrium crystal structure and energy for AlCaSi in AFLOW crystal prototype A2BC2_hP5_164_d_a_d v000 other view
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype A2BC2_mP20_11_4e_2e_4e v000 other view
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A2BC4_hP42_173_2c_a2b_4c v000 other view
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A2BC4_mP14_11_2e_e_4e v000 other view
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A2BC4_mP56_14_4e_2e_8e v000 other view
Equilibrium crystal structure and energy for AlCaOSi in AFLOW crystal prototype A2BC8D2_aP104_2_8i_4i_32i_8i v000 other view
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype A3B2_hP10_164_abcd_2d v001 other view
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype A3B2_hP5_164_ad_d v001 other view
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype A3B2_hP5_164_ad_d v001 other view
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype A3B2_hP5_164_ad_d v001 other view
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype A3B2_hP5_164_ad_d v001 other view
Equilibrium crystal structure and energy for OP in AFLOW crystal prototype A3B2_mP20_11_2e2f_2ef v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype A3B2_oP40_62_a3cd_2cd v001 other view
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype A3B2C4_tP36_76_3a_2a_4a v000 other view
Equilibrium crystal structure and energy for HNaOSi in AFLOW crystal prototype A3B3C5D_mP48_14_3e_3e_5e_e v000 other view
Equilibrium crystal structure and energy for HOP in AFLOW crystal prototype A3B3C_oP56_33_6a_6a_2a v000 other view
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A3B4_mP14_14_ae_2e v001 other view
Equilibrium crystal structure and energy for HOP in AFLOW crystal prototype A3B4C_mP32_14_3e_4e_e v000 other view
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype A3B5_oC16_65_ah_bej v001 other view
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype A3B5_oP16_55_ah_cgh v001 other view
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype A3B5_oP16_55_ah_cgh v001 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A3B5C_hR27_160_3b_6a3b_3a v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A3B5C_mC54_8_3a3b_9a3b_3a v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A3B7C2_oI96_46_ab2c_2b6c_abc v000 other view
Equilibrium crystal structure and energy for AlCa in AFLOW crystal prototype A3B8_aP22_2_be2i_8i v000 other view
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype A3B8_hR44_167_bce_2c2f v001 other view
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype A3B8C2_mP52_14_3e_8e_2e v000 other view
Equilibrium crystal structure and energy for CHP in AFLOW crystal prototype A3B9C_oP104_62_2c2d_2c8d_2c v000 other view
Equilibrium crystal structure and energy for HP in AFLOW crystal prototype A3B_cP16_208_i_c v001 other view
Equilibrium crystal structure and energy for AgPt in AFLOW crystal prototype A3B_cP4_221_c_a v001 other view
Equilibrium crystal structure and energy for AuCu in AFLOW crystal prototype A3B_cP4_221_c_a v001 other view
Equilibrium crystal structure and energy for AuPd in AFLOW crystal prototype A3B_cP4_221_c_a v001 other view
Equilibrium crystal structure and energy for CuPd in AFLOW crystal prototype A3B_cP4_221_c_a v001 other view
Equilibrium crystal structure and energy for CuPt in AFLOW crystal prototype A3B_cP4_221_c_a v001 other view
Equilibrium crystal structure and energy for NiPt in AFLOW crystal prototype A3B_cP4_221_c_a v001 other view
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A3B_hP8_162_k_c v001 other view
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype A3B_oP16_62_cd_c v001 other view
Equilibrium crystal structure and energy for CuPd in AFLOW crystal prototype A3B_tP28_123_aeg2h3i_c2gh v001 other view
Equilibrium crystal structure and energy for CuPd in AFLOW crystal prototype A3B_tP28_99_4a3b7c_3a4b v001 other view
Equilibrium crystal structure and energy for HNaO in AFLOW crystal prototype A3BC2_oP48_61_3c_c_2c v000 other view
Equilibrium crystal structure and energy for HNaOSi in AFLOW crystal prototype A3BC6D2_oF192_43_3b_b_6b_2b v000 other view
Equilibrium crystal structure and energy for CHOP in AFLOW crystal prototype A4B12C3D2_mC84_15_2f_6f_ef_f v000 other view
Equilibrium crystal structure and energy for AlSi in AFLOW crystal prototype A4B19_aP46_1_8a_38a v001 other view
Equilibrium crystal structure and energy for NaSi in AFLOW crystal prototype A4B23_cP54_223_ac_dik v000 other view
Equilibrium crystal structure and energy for CaHOSi in AFLOW crystal prototype A4B2C11D3_oC160_40_2a2b2c_2bc_2b10c_3c v000 other view
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype A4B3_cI112_230_af_g v001 other view
Equilibrium crystal structure and energy for AlC in AFLOW crystal prototype A4B3_hR7_166_2c_ac v001 other view
Equilibrium crystal structure and energy for NaOSi in AFLOW crystal prototype A4B4C_aP18_2_4i_4i_i v000 other view
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype A4B9_cP52_215_ei_3efgi v001 other view
Equilibrium crystal structure and energy for HSi in AFLOW crystal prototype A4B_mP20_14_4e_e v001 other view
Equilibrium crystal structure and energy for AlCa in AFLOW crystal prototype A4B_tI10_139_de_a v000 other view
Equilibrium crystal structure and energy for CuPd in AFLOW crystal prototype A4B_tP20_84_afjk_j v001 other view
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A4BC7_mC48_15_2f_e_e3f v000 other view
Equilibrium crystal structure and energy for OP in AFLOW crystal prototype A5B2_hR28_161_a3b_ab v001 other view
Equilibrium crystal structure and energy for OP in AFLOW crystal prototype A5B2_oF56_43_a2b_b v001 other view
Equilibrium crystal structure and energy for OP in AFLOW crystal prototype A5B2_oP28_62_3cd_2c v001 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype A5B3_tI32_140_cl_ah v001 other view
Equilibrium crystal structure and energy for CaHOSi in AFLOW crystal prototype A6B2C13D3_aP48_2_6i_2i_13i_3i v000 other view
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A6B4C13_cI46_217_d_c_ag v000 other view
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A6B5C14_oC100_36_2a2b_a2b_4a5b v000 other view
Equilibrium crystal structure and energy for CaHOSi in AFLOW crystal prototype A6B6C13D2_hP54_143_4d_4d_ab8d_2a2b v000 other view
Equilibrium crystal structure and energy for HOSi in AFLOW crystal prototype A6BC2_oP36_19_6a_a_2a v000 other view
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A7B6C16_cI116_220_ac_d_ce v000 other view
Equilibrium crystal structure and energy for HSi in AFLOW crystal prototype A8B_oP18_31_6ab_a v001 other view
Equilibrium crystal structure and energy for HSi in AFLOW crystal prototype A8B_tI18_119_efi_a v001 other view
Equilibrium crystal structure and energy for OP in AFLOW crystal prototype A9B2_oP88_19_18a_4a v001 other view
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_aP24_2_12i v001 other view
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_aP28_2_14i v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v001 other view
Equilibrium crystal structure and energy for Ag in AFLOW crystal prototype A_cF4_225_a v001 other view
Equilibrium crystal structure and energy for Au in AFLOW crystal prototype A_cF4_225_a v001 other view
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cF4_225_a v001 other view
Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cF4_225_a v001 other view
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_cF4_225_a v001 other view
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cF4_225_a v001 other view
Equilibrium crystal structure and energy for Pb in AFLOW crystal prototype A_cF4_225_a v001 other view
Equilibrium crystal structure and energy for Pd in AFLOW crystal prototype A_cF4_225_a v001 other view
Equilibrium crystal structure and energy for Pt in AFLOW crystal prototype A_cF4_225_a v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v001 other view
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cI2_229_a v001 other view
Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cI2_229_a v001 other view
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_cI2_229_a v001 other view
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_cI2_229_a v001 other view
Equilibrium crystal structure and energy for Na in AFLOW crystal prototype A_cI2_229_a v001 other view
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a v001 other view
Equilibrium crystal structure and energy for Pb in AFLOW crystal prototype A_cI2_229_a v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v001 other view
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cP1_221_a v001 other view
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_cP1_221_a v001 other view
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_cP1_221_a v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v001 other view
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_hP18_143_6d v001 other view
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_hP1_191_a v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v001 other view
Equilibrium crystal structure and energy for Ag in AFLOW crystal prototype A_hP2_194_c v001 other view
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_hP2_194_c v001 other view
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP2_194_c v001 other view
Equilibrium crystal structure and energy for Na in AFLOW crystal prototype A_hP2_194_c v001 other view
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_hP2_194_c v001 other view
Equilibrium crystal structure and energy for Pb in AFLOW crystal prototype A_hP2_194_c v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v001 other view
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_hP3_191_ad v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v001 other view
Equilibrium crystal structure and energy for Ag in AFLOW crystal prototype A_hP4_194_ac v001 other view
Equilibrium crystal structure and energy for Na in AFLOW crystal prototype A_hP4_194_ac v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v001 other view
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP4_194_f v001 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v001 other view
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_hP9_154_ac v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v001 other view
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_hR1_166_a v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v001 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v001 other view
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_hR2_166_c v001 other view
Equilibrium crystal structure and energy for Na in AFLOW crystal prototype A_hR3_166_ac v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v001 other view
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_hR6_148_f v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v001 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC16_12_2ij v001 other view
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_mC16_12_2ij v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v001 other view
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_mC40_15_5f v001 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC4_12_i v001 other view
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_mC64_15_8f v001 other view
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_mP28_14_7e v001 other view
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_mP32_13_8g v001 other view
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_mP36_14_9e v001 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v001 other view
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_oC2_65_a v001 other view
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_oC4_63_c v001 other view
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_oC8_64_f v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v001 other view
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_oF128_70_4h v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v001 other view
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_oF4_69_a v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v001 other view
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_oI4_74_e v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v001 other view
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_oP24_58_eg2h v001 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oP24_61_3c v001 other view
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_oP8_62_2c v001 other view
Equilibrium crystal structure and energy for Na in AFLOW crystal prototype A_oP8_62_2c v001 other view
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_tI2_139_a v001 other view
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_tI4_139_e v001 other view
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_tI4_141_a v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v001 other view
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_tI8_140_h v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v001 other view
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_tP1_123_a v001 other view
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_tP1_123_a v001 other view
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_tP4_123_l v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_cP12_205_a_c v001 other view
Equilibrium crystal structure and energy for NaO in AFLOW crystal prototype AB2_cP12_205_a_c v000 other view
Equilibrium crystal structure and energy for KNa in AFLOW crystal prototype AB2_hP12_194_f_ah v001 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hP3_164_a_d v001 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hP3_191_a_d v001 other view
Equilibrium crystal structure and energy for CaH in AFLOW crystal prototype AB2_hP6_194_c_ad v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_hR24_167_be_cf v001 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hR3_166_a_c v001 other view
Equilibrium crystal structure and energy for NiO in AFLOW crystal prototype AB2_hR3_166_a_c v001 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hR6_166_c_2c v001 other view
Equilibrium crystal structure and energy for NiO in AFLOW crystal prototype AB2_mC6_12_a_i v001 other view
Equilibrium crystal structure and energy for HNi in AFLOW crystal prototype AB2_mC6_8_a_2a v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oC12_64_a_f v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oP12_60_c_d v001 other view
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB2_oP12_62_c_2c v001 other view
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB2_oP12_62_c_2c v001 other view
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype AB2_oP12_62_c_2c v001 other view
Equilibrium crystal structure and energy for CaH in AFLOW crystal prototype AB2_oP12_62_c_2c v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oP24_19_2a_4a v001 other view
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype AB2_oP24_51_afj_cf2ij v001 other view
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB2_oP30_58_a2g_5g v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oP6_58_a_g v001 other view
Equilibrium crystal structure and energy for NaO in AFLOW crystal prototype AB2_oP6_58_a_g v000 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_tI12_122_a_d v001 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_tI12_141_a_e v001 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_tI24_141_c_h v001 other view
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB2_tI6_139_a_e v001 other view
Equilibrium crystal structure and energy for CaO in AFLOW crystal prototype AB2_tI6_139_a_e v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_tP12_92_a_b v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_tP6_136_a_f v001 other view
Equilibrium crystal structure and energy for CaHO in AFLOW crystal prototype AB2C2_hP5_164_a_d_d v000 other view
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB2C2_oP20_33_a_2a_2a v000 other view
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB2C_hR24_161_b_2b_b v000 other view
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB2C_oP80_60_c2d_5d_c2d v000 other view
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB3_cF16_225_a_bc v001 other view
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype AB3_cF16_225_a_bc v001 other view
Equilibrium crystal structure and energy for AlH in AFLOW crystal prototype AB3_cF64_227_c_f v001 other view
Equilibrium crystal structure and energy for AgPt in AFLOW crystal prototype AB3_cP4_221_a_c v001 other view
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB3_cP4_221_a_c v001 other view
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype AB3_cP4_221_a_c v001 other view
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype AB3_cP4_221_a_c v001 other view
Equilibrium crystal structure and energy for AuCu in AFLOW crystal prototype AB3_cP4_221_a_c v001 other view
Equilibrium crystal structure and energy for AuPd in AFLOW crystal prototype AB3_cP4_221_a_c v001 other view
Equilibrium crystal structure and energy for AlH in AFLOW crystal prototype AB3_hR8_167_b_e v001 other view
Equilibrium crystal structure and energy for AlH in AFLOW crystal prototype AB3_oC48_63_ad_cfgh v001 other view
Equilibrium crystal structure and energy for NaO in AFLOW crystal prototype AB3_oI8_44_a_ac v000 other view
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB3_oP12_47_al_ejoz v001 other view
Equilibrium crystal structure and energy for AlH in AFLOW crystal prototype AB3_oP24_58_ag_c2gh v001 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB3_tI32_139_de_im v001 other view
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype AB3_tP16_127_f_egh v001 other view
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype AB3_tP4_123_a_ce v001 other view
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB3C3_mP28_14_e_3e_3e v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_aP30_2_3i_9i_3i v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_cI40_204_ab_g_c v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_cP5_221_a_c_b v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_mC120_15_c3ef_9f_3f v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_mC60_15_cf_e4f_ef v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_oI20_74_e_eg_a v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_oP20_62_c_cd_a v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_tI20_140_b_ah_c v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_tI40_139_abc_hn_f v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_tP10_127_c_bg_a v000 other view
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB4_cP20_198_a_ab v001 other view
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB5_oP24_62_c_5c v001 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB5C2_aP32_2_2i_10i_be3i v000 other view
Equilibrium crystal structure and energy for CuPt in AFLOW crystal prototype AB7_cF32_225_a_bd v001 other view
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype AB_cF8_216_a_c v001 other view
Equilibrium crystal structure and energy for CPd in AFLOW crystal prototype AB_cF8_216_a_c v001 other view
Equilibrium crystal structure and energy for CPt in AFLOW crystal prototype AB_cF8_216_a_c v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_216_a_c v001 other view
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype AB_cF8_225_a_b v001 other view
Equilibrium crystal structure and energy for CaO in AFLOW crystal prototype AB_cF8_225_a_b v001 other view
Equilibrium crystal structure and energy for CPd in AFLOW crystal prototype AB_cF8_225_a_b v001 other view
Equilibrium crystal structure and energy for CPt in AFLOW crystal prototype AB_cF8_225_a_b v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_225_a_b v001 other view
Equilibrium crystal structure and energy for HNa in AFLOW crystal prototype AB_cF8_225_a_b v000 other view
Equilibrium crystal structure and energy for HNi in AFLOW crystal prototype AB_cF8_225_a_b v001 other view
Equilibrium crystal structure and energy for HPd in AFLOW crystal prototype AB_cF8_225_a_b v001 other view
Equilibrium crystal structure and energy for NiO in AFLOW crystal prototype AB_cF8_225_a_b v001 other view
Equilibrium crystal structure and energy for CH in AFLOW crystal prototype AB_cI16_199_a_a v001 other view
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB_cP2_221_a_b v001 other view
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype AB_cP2_221_a_b v001 other view
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB_cP2_221_a_b v001 other view
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype AB_cP2_221_a_b v001 other view
Equilibrium crystal structure and energy for CPt in AFLOW crystal prototype AB_cP2_221_a_b v001 other view
Equilibrium crystal structure and energy for CuPd in AFLOW crystal prototype AB_cP2_221_a_b v001 other view
Equilibrium crystal structure and energy for HNa in AFLOW crystal prototype AB_cP2_221_a_b v000 other view
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB_cP8_198_a_a v001 other view
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype AB_cP8_198_a_a v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB_cP8_198_a_a v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP10_156_2a2bc_2a2bc v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b v001 other view
Equilibrium crystal structure and energy for NaO in AFLOW crystal prototype AB_hP12_189_fg_eh v000 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP16_186_a3b_a3b v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP20_156_4a3b3c_4a3b3c v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c v001 other view
Equilibrium crystal structure and energy for CPt in AFLOW crystal prototype AB_hP2_187_a_d v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP32_186_3a5b_3a5b v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP38_156_7a6b6c_7a6b6c v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP42_156_7a7b7c_7a7b7c v001 other view
Equilibrium crystal structure and energy for HSi in AFLOW crystal prototype AB_hP4_164_d_d v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP4_186_b_b v001 other view
Equilibrium crystal structure and energy for CuH in AFLOW crystal prototype AB_hP4_186_b_b v001 other view
Equilibrium crystal structure and energy for CaO in AFLOW crystal prototype AB_hP4_194_c_d v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP54_156_9a9b9c_9a9b9c v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP8_186_ab_ab v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR10_160_5a_5a v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR14_160_7a_7a v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR16_160_8a_8a v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB_hR16_161_ab_ab v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR18_160_9a_9a v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR22_160_11a_11a v001 other view
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB_hR26_148_a2f_b2f v001 other view
Equilibrium crystal structure and energy for CuPt in AFLOW crystal prototype AB_hR2_166_a_b v001 other view
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB_mC20_12_a2i_c2i v001 other view
Equilibrium crystal structure and energy for NaSi in AFLOW crystal prototype AB_mC32_15_2f_2f v000 other view
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype AB_mC8_15_a_e v001 other view
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB_mP8_11_2e_2e v001 other view
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype AB_mP8_14_ad_e v001 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB_oC8_63_c_c v001 other view
Equilibrium crystal structure and energy for AuCu in AFLOW crystal prototype AB_oI40_74_5e_5e v001 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB_oP4_47_i_i v001 other view
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype AB_tI32_88_cd_f v001 other view
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype AB_tP16_92_b_b v001 other view
Equilibrium crystal structure and energy for AuCu in AFLOW crystal prototype AB_tP2_123_a_d v001 other view
Equilibrium crystal structure and energy for NiPt in AFLOW crystal prototype AB_tP2_123_a_d v001 other view
Equilibrium crystal structure and energy for AlCuPt in AFLOW crystal prototype ABC2_tP4_123_a_c_e v000 other view
Equilibrium crystal structure and energy for AlCaSi in AFLOW crystal prototype ABC_hP15_187_agh_f2i_cgh v000 other view
Equilibrium crystal structure and energy for AlCaSi in AFLOW crystal prototype ABC_hP18_186_3b_3a_3b v000 other view
Equilibrium crystal structure and energy for AlCaSi in AFLOW crystal prototype ABC_hP3_187_a_d_e v000 other view
Equilibrium crystal structure and energy for HNaO in AFLOW crystal prototype ABC_mP6_11_e_e_e v000 other view
Equilibrium crystal structure and energy for HNaO in AFLOW crystal prototype ABC_oC12_63_c_c_c v000 other view

LatticeConstantCubicEnergy__TD_475411767977_007
Test Error Categories Link to Error page
Equilibrium zero-temperature lattice constant for bcc Ag v007 other view
Equilibrium zero-temperature lattice constant for bcc Al v007 other view
Equilibrium zero-temperature lattice constant for bcc Au v007 other view
Equilibrium zero-temperature lattice constant for bcc C v007 other view
Equilibrium zero-temperature lattice constant for bcc Ca v007 other view
Equilibrium zero-temperature lattice constant for bcc Cu v007 other view
Equilibrium zero-temperature lattice constant for bcc K v007 other view
Equilibrium zero-temperature lattice constant for bcc Na v007 other view
Equilibrium zero-temperature lattice constant for bcc Ni v007 other view
Equilibrium zero-temperature lattice constant for bcc O v007 other view
Equilibrium zero-temperature lattice constant for bcc P v007 other view
Equilibrium zero-temperature lattice constant for bcc Pb v007 other view
Equilibrium zero-temperature lattice constant for bcc Pd v007 other view
Equilibrium zero-temperature lattice constant for bcc Pt v007 other view
Equilibrium zero-temperature lattice constant for bcc S v007 other view
Equilibrium zero-temperature lattice constant for bcc Si v007 other view
Equilibrium zero-temperature lattice constant for diamond Ag v007 other view
Equilibrium zero-temperature lattice constant for diamond Al v007 other view
Equilibrium zero-temperature lattice constant for diamond Au v007 other view
Equilibrium zero-temperature lattice constant for diamond C v007 other view
Equilibrium zero-temperature lattice constant for diamond Ca v007 other view
Equilibrium zero-temperature lattice constant for diamond Cu v007 other view
Equilibrium zero-temperature lattice constant for diamond Ni v007 other view
Equilibrium zero-temperature lattice constant for fcc Al v007 other view
Equilibrium zero-temperature lattice constant for fcc Cu v007 other view
Equilibrium zero-temperature lattice constant for fcc Ni v007 other view
Equilibrium zero-temperature lattice constant for sc Al v007 other view
Equilibrium zero-temperature lattice constant for sc Cu v007 other view
Equilibrium zero-temperature lattice constant for sc Ni v007 other view

No Driver
Verification Check Error Categories Link to Error page
MemoryLeak__VC_561022993723_004 other view
PeriodicitySupport__VC_895061507745_004 other view


Files

CMakeLists.txt
IFF-supermodel.params
LICENSE
kimprovenance.edn
kimspec.edn
smspec.edn

Download

Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000.txz Tar+XZ Linux and OS X archive
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000.zip Zip Windows archive

Wiki

Wiki is ready to accept new content.
Login to edit Wiki content